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=44204
bylaska@archive.emsl.pnl.gov:chemdb2/7/47/nwchemarrows.out-631266-2017-9-15-13:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 77131 ########################
#
# NWChemJobId: 59b9927849db98d130c11612
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Sep 13 13:17:42 2017
# - adding tag osmiles:CC(Cl)[CH2]:osmiles to input deck.
#
# - pubchem_synonyms = ['2-CHLOROPROPANE', 'Isopropyl chloride', '75-29-6', 'Propane, 2-chloro-', '2-Propyl chloride', 'sec-Propyl chloride', 'Chlorodimethylmethane', 'Narcosop', 'Isoprid', 'Isopropylchloride', 'CCRIS 874', 'HSDB 5204', '2-CHLORO-PROPANE
#
# - queue_number = 77131
# - mformula = C3Cl1H6
# - name = CC(Cl)[CH2]
# - smiles = CC(Cl)[CH2]
# - csmiles = CC(Cl)[CH2]
# - InChI = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
# - InChIKey = KKZUMAMOMRDVKA-UHFFFAOYSA-N
# - pubchem_cid = 6361
# - pubchem_smiles = CC(C)Cl
# - pubchem_iupac = 2-chloropropane
# - pubchem_synonym0 = 2-CHLOROPROPANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
# /
# /
# /
# /
# |
# /
# / H
# /
# H _______________.
# \
# \
# \
# | |
# \ |
# \ | H
# \ |
# \ | __
# \ | _/
# | | __/
# \ | __/
# \ | _/
# \____________________\/
# _/| \
# __/ | \
# __/ | \
# _/ | |
# __/ | \
# | \
# Cl | \
# | \
# | \
# |
#
#
# H
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky "
#vtag= osmiles:CC(Cl)[CH2]:osmiles
echo
start dft-m06-2x-C3Cl1H6-77131
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.99093 -0.09796 0.00207
C 2.51190 -0.08673 -0.05123
Cl 3.13487 1.22060 0.98959
C 3.09864 -1.38194 0.39628
H 2.59965 -2.31621 0.16684
H 4.12362 -1.42715 0.74820
H 0.57995 0.86004 -0.33362
H 0.62109 -0.28756 1.01647
H 0.58400 -0.87803 -0.65107
H 2.84543 0.12699 -1.07139
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 m06-2x
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 2.096000 2.096000 1.750000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-C3Cl1H6-77131.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
21
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-C3Cl1H6-77131.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
22
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-C3Cl1H6-77131.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
20
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-C3Cl1H6-77131.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
21
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 77131 ########################
================================================================================
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 = we16124
program = /home/bylaska/bin/nwchem
date = Fri Sep 15 09:13:03 2017
compiled = Tue_Sep_12_13:43:34_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28995
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-m06-2x-C3Cl1H6-77131.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-C3Cl1H6-77131.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 C 6.0000 -1.55188341 -0.27914293 -0.45600756
2 C 6.0000 -0.03091341 -0.26791293 -0.50930756
3 Cl 17.0000 0.59205659 1.03941707 0.53151244
4 C 6.0000 0.55582659 -1.56312293 -0.06179756
5 H 1.0000 0.05683659 -2.49739293 -0.29123756
6 H 1.0000 1.58080659 -1.60833293 0.29012244
7 H 1.0000 -1.96286341 0.67885707 -0.79169756
8 H 1.0000 -1.92172341 -0.46874293 0.55839244
9 H 1.0000 -1.95881341 -1.05921293 -1.10914756
10 H 1.0000 0.30261659 -0.05419293 -1.52946756
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 157.4288525415
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 1.52195
2 Stretch 1 7 1.09515
3 Stretch 1 8 1.09624
4 Stretch 1 9 1.09576
5 Stretch 2 3 1.78340
6 Stretch 2 4 1.49067
7 Stretch 2 10 1.09437
8 Stretch 4 5 1.08374
9 Stretch 4 6 1.08465
10 Bend 1 2 3 109.51555
11 Bend 1 2 4 112.11280
12 Bend 1 2 10 109.79531
13 Bend 2 1 7 110.96776
14 Bend 2 1 8 111.76735
15 Bend 2 1 9 110.82456
16 Bend 2 4 5 120.28181
17 Bend 2 4 6 120.36935
18 Bend 3 2 4 108.91930
19 Bend 3 2 10 107.12284
20 Bend 4 2 10 109.24292
21 Bend 5 4 6 117.89541
22 Bend 7 1 8 107.95859
23 Bend 7 1 9 107.49800
24 Bend 8 1 9 107.64673
25 Torsion 1 2 4 5 35.79744
26 Torsion 1 2 4 6 -158.24542
27 Torsion 3 2 1 7 59.18907
28 Torsion 3 2 1 8 -61.37949
29 Torsion 3 2 1 9 178.54663
30 Torsion 3 2 4 5 157.15955
31 Torsion 3 2 4 6 -36.88330
32 Torsion 4 2 1 7 -179.79214
33 Torsion 4 2 1 8 59.63930
34 Torsion 4 2 1 9 -60.43457
35 Torsion 5 4 2 10 -86.14164
36 Torsion 6 4 2 10 79.81550
37 Torsion 7 1 2 10 -58.16912
38 Torsion 8 1 2 10 -178.73767
39 Torsion 9 1 2 10 61.18845
XYZ format geometry
-------------------
10
geometry
C -1.55188341 -0.27914293 -0.45600756
C -0.03091341 -0.26791293 -0.50930756
Cl 0.59205659 1.03941707 0.53151244
C 0.55582659 -1.56312293 -0.06179756
H 0.05683659 -2.49739293 -0.29123756
H 1.58080659 -1.60833293 0.29012244
H -1.96286341 0.67885707 -0.79169756
H -1.92172341 -0.46874293 0.55839244
H -1.95881341 -1.05921293 -1.10914756
H 0.30261659 -0.05419293 -1.52946756
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.87606 | 1.52195
3 Cl | 2 C | 3.37013 | 1.78340
4 C | 2 C | 2.81696 | 1.49067
5 H | 4 C | 2.04797 | 1.08374
6 H | 4 C | 2.04970 | 1.08465
7 H | 1 C | 2.06954 | 1.09515
8 H | 1 C | 2.07159 | 1.09624
9 H | 1 C | 2.07069 | 1.09576
10 H | 2 C | 2.06806 | 1.09437
------------------------------------------------------------------------------
number of included internuclear distances: 9
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 7 H | 110.97
2 C | 1 C | 8 H | 111.77
2 C | 1 C | 9 H | 110.82
7 H | 1 C | 8 H | 107.96
7 H | 1 C | 9 H | 107.50
8 H | 1 C | 9 H | 107.65
1 C | 2 C | 3 Cl | 109.52
1 C | 2 C | 4 C | 112.11
1 C | 2 C | 10 H | 109.80
3 Cl | 2 C | 4 C | 108.92
3 Cl | 2 C | 10 H | 107.12
4 C | 2 C | 10 H | 109.24
2 C | 4 C | 5 H | 120.28
2 C | 4 C | 6 H | 120.37
5 H | 4 C | 6 H | 117.90
------------------------------------------------------------------------------
number of included internuclear angles: 15
==============================================================================
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
----------------------------
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55188341 -0.27914293 -0.45600756
2 C 6.0000 -0.03091341 -0.26791293 -0.50930756
3 Cl 17.0000 0.59205659 1.03941707 0.53151244
4 C 6.0000 0.55582659 -1.56312293 -0.06179756
5 H 1.0000 0.05683659 -2.49739293 -0.29123756
6 H 1.0000 1.58080659 -1.60833293 0.29012244
7 H 1.0000 -1.96286341 0.67885707 -0.79169756
8 H 1.0000 -1.92172341 -0.46874293 0.55839244
9 H 1.0000 -1.95881341 -1.05921293 -1.10914756
10 H 1.0000 0.30261659 -0.05419293 -1.52946756
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 157.4288525415
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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: -575.48431036
Non-variational initial energy
------------------------------
Total energy = -577.607316
1-e energy = -1101.665649
2-e energy = 366.629481
HOMO = -0.158869
LUMO = 0.030627
Time after variat. SCF: 2.9
Time prior to 1st pass: 2.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253342
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -577.9875085740 -7.35D+02 2.77D-03 2.94D-01 23.9
2.30D-03 2.99D-01
d= 0,ls=0.0,diis 2 -578.0206147030 -3.31D-02 1.36D-03 5.22D-02 45.0
1.48D-03 4.99D-02
d= 0,ls=0.0,diis 3 -578.0324149908 -1.18D-02 6.94D-04 2.32D-02 67.5
7.33D-04 2.31D-02
d= 0,ls=0.0,diis 4 -578.0440006946 -1.16D-02 1.86D-04 1.33D-04 90.0
2.38D-04 1.66D-04
d= 0,ls=0.0,diis 5 -578.0441226714 -1.22D-04 6.67D-05 3.51D-05 112.4
6.58D-05 3.96D-05
d= 0,ls=0.0,diis 6 -578.0441520806 -2.94D-05 3.58D-05 3.56D-06 134.9
2.06D-05 4.18D-06
Resetting Diis
d= 0,ls=0.0,diis 7 -578.0441562884 -4.21D-06 1.15D-05 3.30D-07 157.4
7.93D-06 4.80D-07
d= 0,ls=0.0,diis 8 -578.0441567171 -4.29D-07 4.79D-06 5.55D-08 179.8
4.17D-06 4.11D-08
Total DFT energy = -578.044156717135
One electron energy = -1105.249288729837
Coulomb energy = 416.439254158119
Exchange-Corr. energy = -46.662974686935
Nuclear repulsion energy = 157.428852541517
Numeric. integr. density = 40.999997878325
Total iterative time = 177.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026588D+02
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061608D+01
MO Center= -3.1D-02, -2.7D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566533 2 C s 31 0.453254 2 C s
39 0.069234 2 C s 35 0.025471 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056463D+01
MO Center= 5.6D-01, -1.6D+00, -6.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566451 4 C s 97 0.453591 4 C s
105 0.051205 4 C s 101 0.030370 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054816D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566380 1 C s 2 0.453578 1 C s
10 0.052622 1 C s 6 0.030405 1 C s
Vector 5 Occ=1.000000D+00 E=-9.801658D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615758 3 Cl s 61 0.498272 3 Cl s
60 -0.327488 3 Cl s 59 -0.121963 3 Cl s
64 0.025514 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.526826D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.916944 3 Cl py 67 0.723581 3 Cl pz
65 0.410737 3 Cl px 69 0.248578 3 Cl py
70 0.196155 3 Cl pz 68 0.111350 3 Cl px
72 0.034187 3 Cl py 73 0.027074 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.520107D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.828226 3 Cl py 67 -0.730583 3 Cl pz
65 -0.561698 3 Cl px 69 0.224415 3 Cl py
70 -0.197955 3 Cl pz 68 -0.152196 3 Cl px
72 0.029821 3 Cl py 73 -0.026400 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.520045D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.025055 3 Cl px 67 -0.690703 3 Cl pz
68 0.277745 3 Cl px 70 -0.187147 3 Cl pz
66 0.085915 3 Cl py 71 0.036979 3 Cl px
Vector 9 Occ=1.000000D+00 E=-9.760392D-01
MO Center= 1.8D-01, 2.3D-01, 5.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.458322 3 Cl s 35 0.302624 2 C s
62 -0.268857 3 Cl s 64 0.155878 3 Cl s
61 -0.139313 3 Cl s 101 0.136812 4 C s
6 0.131200 1 C s 31 -0.106639 2 C s
80 0.102382 3 Cl s 105 0.084404 4 C s
Vector 10 Occ=1.000000D+00 E=-8.552312D-01
MO Center= -8.8D-02, -3.2D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.456746 3 Cl s 62 -0.266967 3 Cl s
6 -0.240017 1 C s 101 -0.211583 4 C s
64 0.187296 3 Cl s 35 -0.183177 2 C s
61 -0.138844 3 Cl s 105 -0.105266 4 C s
80 0.087274 3 Cl s 2 0.085992 1 C s
Vector 11 Occ=1.000000D+00 E=-7.903510D-01
MO Center= -4.6D-01, -8.5D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.346488 4 C s 6 0.325876 1 C s
105 -0.178381 4 C s 10 0.124229 1 C s
97 0.121261 4 C s 2 -0.114914 1 C s
36 -0.095474 2 C px 96 0.078392 4 C s
1 -0.075012 1 C s 135 -0.069450 6 H s
Vector 12 Occ=1.000000D+00 E=-6.722038D-01
MO Center= -7.0D-02, -5.5D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.331550 2 C s 101 -0.211386 4 C s
63 -0.175307 3 Cl s 6 -0.159370 1 C s
105 -0.121537 4 C s 176 0.121682 10 H s
64 -0.109430 3 Cl s 175 0.109163 10 H s
62 0.103837 3 Cl s 31 -0.102517 2 C s
Vector 13 Occ=1.000000D+00 E=-5.516245D-01
MO Center= -2.6D-01, -3.3D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.282118 2 C s 38 -0.218396 2 C pz
42 -0.155800 2 C pz 109 -0.154666 4 C s
75 0.142019 3 Cl py 34 -0.141312 2 C pz
9 -0.139896 1 C pz 176 0.134702 10 H s
103 -0.117165 4 C py 175 0.106493 10 H s
Vector 14 Occ=1.000000D+00 E=-5.383463D-01
MO Center= 1.2D-01, -7.9D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.199230 4 C px 136 0.163346 6 H s
98 0.139026 4 C px 75 -0.135279 3 Cl py
64 -0.118586 3 Cl s 126 -0.117883 5 H s
135 0.117383 6 H s 106 0.114966 4 C px
8 0.112698 1 C py 37 0.108711 2 C py
Vector 15 Occ=1.000000D+00 E=-5.130982D-01
MO Center= -4.6D-01, -6.6D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.183294 4 C py 74 0.162903 3 Cl px
8 -0.149739 1 C py 166 0.146253 9 H s
36 0.143121 2 C px 37 -0.140925 2 C py
126 -0.131827 5 H s 99 0.125671 4 C py
7 -0.121611 1 C px 65 -0.104945 3 Cl px
Vector 16 Occ=1.000000D+00 E=-4.559257D-01
MO Center= -8.1D-01, -5.0D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.200384 1 C pz 156 0.190890 8 H s
36 0.162130 2 C px 13 0.149438 1 C pz
7 -0.148520 1 C px 155 0.140458 8 H s
5 0.136846 1 C pz 76 -0.134637 3 Cl pz
40 0.124192 2 C px 32 0.103825 2 C px
Vector 17 Occ=1.000000D+00 E=-4.401650D-01
MO Center= -8.3D-01, -2.0D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222565 1 C py 146 0.188279 7 H s
12 0.179552 1 C py 76 0.170652 3 Cl pz
37 -0.159138 2 C py 4 0.153334 1 C py
145 0.139374 7 H s 166 -0.121655 9 H s
103 0.119401 4 C py 41 -0.108680 2 C py
Vector 18 Occ=1.000000D+00 E=-4.358267D-01
MO Center= -3.2D-01, -2.1D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.251068 3 Cl py 66 -0.160853 3 Cl py
9 0.156922 1 C pz 76 0.157527 3 Cl pz
102 0.134097 4 C px 13 0.126810 1 C pz
38 -0.127160 2 C pz 72 0.120336 3 Cl py
78 0.120033 3 Cl py 64 0.114740 3 Cl s
Vector 19 Occ=1.000000D+00 E=-3.637334D-01
MO Center= 4.3D-01, 7.6D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.483150 3 Cl px 77 0.337135 3 Cl px
65 -0.296734 3 Cl px 71 0.226016 3 Cl px
75 -0.212459 3 Cl py 78 -0.157774 3 Cl py
66 0.130313 3 Cl py 72 -0.099568 3 Cl py
7 0.091880 1 C px 138 0.089084 6 H s
Vector 20 Occ=1.000000D+00 E=-3.616976D-01
MO Center= 5.0D-01, 8.1D-01, 3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.417554 3 Cl pz 79 0.291541 3 Cl pz
75 -0.289183 3 Cl py 67 -0.255352 3 Cl pz
43 -0.210046 2 C s 78 -0.197802 3 Cl py
73 0.194404 3 Cl pz 66 0.177974 3 Cl py
74 -0.166733 3 Cl px 72 -0.135890 3 Cl py
Vector 21 Occ=1.000000D+00 E=-2.823717D-01
MO Center= 4.6D-01, -1.3D+00, -8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.387464 4 C pz 104 0.356535 4 C pz
100 0.235200 4 C pz 106 -0.181031 4 C px
102 -0.152882 4 C px 176 0.141334 10 H s
177 0.140700 10 H s 105 0.122069 4 C s
75 0.112941 3 Cl py 98 -0.100470 4 C px
Vector 22 Occ=0.000000D+00 E=-3.935306D-03
MO Center= -8.1D-01, -1.3D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.234477 1 C s 109 4.058463 4 C s
43 -3.620971 2 C s 178 -1.847886 10 H s
128 -1.634022 5 H s 46 -1.350670 2 C pz
168 -1.255824 9 H s 80 1.080384 3 Cl s
148 -0.887265 7 H s 44 0.878352 2 C px
Vector 23 Occ=0.000000D+00 E= 1.537165D-02
MO Center= -2.6D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.722466 2 C s 178 -3.705752 10 H s
109 -3.675481 4 C s 14 -2.819241 1 C s
128 2.483031 5 H s 158 1.338696 8 H s
80 -1.307782 3 Cl s 148 -0.980239 7 H s
46 -0.885021 2 C pz 138 0.752320 6 H s
Vector 24 Occ=0.000000D+00 E= 1.631446D-02
MO Center= -3.0D-01, -9.7D-01, -4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.658537 1 C s 109 -3.046057 4 C s
138 2.733988 6 H s 148 -1.998031 7 H s
178 1.917780 10 H s 168 -1.625687 9 H s
43 -1.552090 2 C s 46 1.228652 2 C pz
158 -1.110980 8 H s 110 -0.948998 4 C px
Vector 25 Occ=0.000000D+00 E= 2.543835D-02
MO Center= -5.2D-01, -1.1D+00, 2.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.671483 6 H s 128 -2.989951 5 H s
43 2.582102 2 C s 158 2.387756 8 H s
14 -2.078203 1 C s 110 -1.947691 4 C px
168 -1.953410 9 H s 148 1.577238 7 H s
109 -1.323878 4 C s 111 -1.218762 4 C py
Vector 26 Occ=0.000000D+00 E= 4.380052D-02
MO Center= -1.3D+00, -1.7D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.083156 2 C s 109 -4.431657 4 C s
80 -4.246754 3 Cl s 158 -4.188414 8 H s
14 -3.787512 1 C s 148 2.480870 7 H s
168 2.287175 9 H s 178 -1.810961 10 H s
138 1.590867 6 H s 46 1.445255 2 C pz
Vector 27 Occ=0.000000D+00 E= 4.648981D-02
MO Center= -1.1D+00, -9.6D-01, -7.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.085480 4 C s 128 -5.022372 5 H s
148 -4.656534 7 H s 168 4.659195 9 H s
43 -4.526308 2 C s 138 3.584329 6 H s
110 -3.315174 4 C px 16 2.399208 1 C py
45 1.935561 2 C py 112 -1.386002 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.832939D-02
MO Center= 7.6D-01, 9.7D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.145590 3 Cl s 109 -3.583786 4 C s
43 2.723248 2 C s 14 -2.660663 1 C s
45 -2.401934 2 C py 138 2.017703 6 H s
82 -1.785184 3 Cl py 46 -1.531024 2 C pz
128 -1.463562 5 H s 178 -1.408143 10 H s
Vector 29 Occ=0.000000D+00 E= 7.312360D-02
MO Center= -6.8D-01, -6.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.785663 2 C s 109 -11.693170 4 C s
14 -11.009568 1 C s 46 5.072014 2 C pz
15 -4.492777 1 C px 178 3.669367 10 H s
111 -3.584440 4 C py 80 -3.010620 3 Cl s
45 -2.805439 2 C py 44 -2.516668 2 C px
Vector 30 Occ=0.000000D+00 E= 8.739646D-02
MO Center= -2.3D-01, -4.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.788262 2 C s 109 -8.178388 4 C s
45 -4.131387 2 C py 111 -3.177637 4 C py
14 -3.030056 1 C s 158 2.295583 8 H s
17 -1.793020 1 C pz 16 1.740972 1 C py
128 -1.508786 5 H s 80 1.237727 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.400132D-02
MO Center= -3.4D-01, -5.3D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.275965 2 C s 45 2.189623 2 C py
16 -1.930516 1 C py 80 -1.741753 3 Cl s
17 -1.477889 1 C pz 168 -1.324374 9 H s
111 -1.237376 4 C py 158 1.197594 8 H s
112 1.044516 4 C pz 128 -0.885806 5 H s
Vector 32 Occ=0.000000D+00 E= 1.106939D-01
MO Center= 2.7D-01, 3.4D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.877743 2 C s 14 -15.034468 1 C s
109 -11.676524 4 C s 15 -4.958289 1 C px
44 -4.363971 2 C px 80 -3.660169 3 Cl s
45 -3.510444 2 C py 110 2.915614 4 C px
128 2.603960 5 H s 112 2.268093 4 C pz
Vector 33 Occ=0.000000D+00 E= 1.142728D-01
MO Center= 2.4D-01, -1.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.637731 4 C s 14 -10.751163 1 C s
44 -8.036947 2 C px 111 5.121023 4 C py
15 -4.695539 1 C px 45 4.386662 2 C py
43 -3.930718 2 C s 168 -3.535506 9 H s
128 3.326543 5 H s 46 -1.936580 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.202887D-01
MO Center= 4.0D-01, -1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.711508 1 C s 44 7.816006 2 C px
109 -7.206018 4 C s 45 -3.038676 2 C py
111 -2.475530 4 C py 158 -2.427318 8 H s
110 -2.131638 4 C px 46 -1.861268 2 C pz
16 1.816899 1 C py 112 1.756702 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.252073D-01
MO Center= -6.1D-02, 2.0D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.473897 1 C s 109 -10.712426 4 C s
44 7.059831 2 C px 46 6.196768 2 C pz
17 -4.488416 1 C pz 111 -4.452123 4 C py
80 -4.295474 3 Cl s 15 4.170264 1 C px
158 3.960601 8 H s 43 3.117582 2 C s
Vector 36 Occ=0.000000D+00 E= 1.315751D-01
MO Center= -1.2D+00, -1.2D+00, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.312030 1 C s 109 5.251930 4 C s
46 -4.186388 2 C pz 158 -3.328856 8 H s
168 -3.160157 9 H s 178 -2.706991 10 H s
80 2.567094 3 Cl s 128 -1.935268 5 H s
16 -1.756345 1 C py 138 -1.606231 6 H s
Vector 37 Occ=0.000000D+00 E= 1.329534D-01
MO Center= 2.9D-02, -1.0D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.069927 2 C s 80 -11.861957 3 Cl s
45 6.275826 2 C py 46 5.906319 2 C pz
14 -4.243540 1 C s 83 3.203077 3 Cl pz
17 -2.072120 1 C pz 15 -1.752544 1 C px
112 -1.722363 4 C pz 82 1.710012 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.481836D-01
MO Center= -7.4D-01, 2.0D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.934885 1 C s 148 -4.834455 7 H s
109 -4.242977 4 C s 16 3.301121 1 C py
138 2.539240 6 H s 168 1.698104 9 H s
105 1.614536 4 C s 128 1.478246 5 H s
147 -1.433477 7 H s 45 1.413580 2 C py
Vector 39 Occ=0.000000D+00 E= 1.523240D-01
MO Center= -4.8D-01, -2.6D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.792981 2 C s 14 -21.961000 1 C s
178 -6.868752 10 H s 15 -3.748717 1 C px
158 3.218348 8 H s 109 -3.111489 4 C s
44 -2.689808 2 C px 46 -2.692973 2 C pz
80 -2.163308 3 Cl s 138 1.972373 6 H s
Vector 40 Occ=0.000000D+00 E= 1.556941D-01
MO Center= 3.6D-01, -6.7D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.001807 6 H s 110 -4.907671 4 C px
17 -4.691691 1 C pz 168 -4.618065 9 H s
14 3.748333 1 C s 80 -3.549535 3 Cl s
148 -3.493190 7 H s 109 -3.167572 4 C s
46 3.124936 2 C pz 111 2.937799 4 C py
Vector 41 Occ=0.000000D+00 E= 1.611435D-01
MO Center= -1.5D-01, -4.8D-01, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.120828 4 C s 14 -15.339757 1 C s
43 -12.910912 2 C s 44 -6.419561 2 C px
15 -5.634578 1 C px 110 -5.417704 4 C px
80 5.013554 3 Cl s 148 -4.884580 7 H s
16 3.627374 1 C py 111 3.465794 4 C py
Vector 42 Occ=0.000000D+00 E= 1.685884D-01
MO Center= 9.2D-01, -1.2D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.862580 2 C s 14 -13.745745 1 C s
109 -12.422748 4 C s 128 -8.070561 5 H s
138 8.046006 6 H s 111 -7.543786 4 C py
110 -5.752341 4 C px 80 -4.610168 3 Cl s
46 4.052915 2 C pz 15 -2.417359 1 C px
Vector 43 Occ=0.000000D+00 E= 1.822075D-01
MO Center= -5.0D-01, -1.3D+00, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.259171 2 C s 109 -10.127055 4 C s
110 5.035953 4 C px 158 -4.428264 8 H s
128 4.343766 5 H s 148 4.113140 7 H s
80 -3.491820 3 Cl s 138 -2.983439 6 H s
45 -2.943665 2 C py 17 2.761802 1 C pz
Vector 44 Occ=0.000000D+00 E= 1.900353D-01
MO Center= -9.2D-01, -3.9D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.140084 4 C s 43 -16.500514 2 C s
14 6.980696 1 C s 80 -6.852029 3 Cl s
45 6.712087 2 C py 168 6.666744 9 H s
110 -4.326393 4 C px 148 -4.301931 7 H s
16 3.962460 1 C py 128 -3.373249 5 H s
Vector 45 Occ=0.000000D+00 E= 2.106925D-01
MO Center= -1.2D+00, -9.3D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.903968 2 C s 109 -9.599222 4 C s
14 -8.935192 1 C s 80 -6.081696 3 Cl s
15 -3.167935 1 C px 105 -2.944929 4 C s
158 -2.573004 8 H s 127 2.215513 5 H s
44 -2.039474 2 C px 167 -1.931178 9 H s
Vector 46 Occ=0.000000D+00 E= 2.246354D-01
MO Center= -4.8D-01, -5.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.058670 2 C s 109 -30.877908 4 C s
14 -25.115085 1 C s 46 10.115528 2 C pz
80 -9.005250 3 Cl s 45 -6.943017 2 C py
44 -5.868905 2 C px 15 -5.412296 1 C px
178 4.770558 10 H s 110 4.410152 4 C px
Vector 47 Occ=0.000000D+00 E= 2.419167D-01
MO Center= -1.9D-01, -3.2D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.440470 3 Cl s 43 -8.177817 2 C s
109 -7.689874 4 C s 14 6.974809 1 C s
45 -6.854109 2 C py 46 -5.495672 2 C pz
105 4.131544 4 C s 111 -3.888175 4 C py
82 -3.415471 3 Cl py 16 -2.755733 1 C py
Vector 48 Occ=0.000000D+00 E= 2.535850D-01
MO Center= -2.3D-01, -1.3D-01, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.722081 2 C s 80 -14.108114 3 Cl s
14 -13.532451 1 C s 177 -3.766257 10 H s
15 -3.493481 1 C px 82 3.471914 3 Cl py
45 2.747969 2 C py 44 -2.570202 2 C px
64 2.402570 3 Cl s 167 2.321978 9 H s
Vector 49 Occ=0.000000D+00 E= 2.659013D-01
MO Center= 5.6D-02, -7.6D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.387971 2 C s 14 -10.692635 1 C s
109 -7.814372 4 C s 110 -6.084287 4 C px
44 5.003040 2 C px 111 -4.874518 4 C py
138 4.687742 6 H s 128 -4.467630 5 H s
10 -3.880320 1 C s 80 -3.643766 3 Cl s
Vector 50 Occ=0.000000D+00 E= 2.920572D-01
MO Center= -3.5D-01, -4.7D-01, -4.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.798077 1 C s 43 -15.365609 2 C s
39 -6.209581 2 C s 10 4.464652 1 C s
15 4.303319 1 C px 105 3.730701 4 C s
109 -3.746919 4 C s 45 -3.540381 2 C py
178 3.466337 10 H s 157 -3.354834 8 H s
Vector 51 Occ=0.000000D+00 E= 3.044824D-01
MO Center= -7.3D-01, -7.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.290080 1 C s 43 -13.288469 2 C s
109 10.922084 4 C s 10 7.753916 1 C s
110 -6.532666 4 C px 147 -4.575092 7 H s
45 4.262710 2 C py 127 -3.927027 5 H s
138 3.876369 6 H s 148 -3.558526 7 H s
Vector 52 Occ=0.000000D+00 E= 3.429851D-01
MO Center= -3.7D-01, -4.3D-01, -6.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.056175 2 C s 109 -27.780212 4 C s
80 -17.872062 3 Cl s 177 -6.552258 10 H s
110 5.919715 4 C px 39 5.284128 2 C s
46 4.882252 2 C pz 157 -4.868672 8 H s
105 -4.258424 4 C s 178 -3.551621 10 H s
Vector 53 Occ=0.000000D+00 E= 4.167348D-01
MO Center= -6.0D-01, 1.8D-01, -9.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.707773 1 C s 43 -6.633182 2 C s
105 -3.434288 4 C s 109 3.070939 4 C s
6 -2.790656 1 C s 80 2.544086 3 Cl s
167 -2.116031 9 H s 16 -2.040252 1 C py
39 1.873299 2 C s 11 1.637635 1 C px
Vector 54 Occ=0.000000D+00 E= 4.238209D-01
MO Center= -2.5D-01, 3.4D-01, -9.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.129589 2 C s 14 -7.948751 1 C s
109 -7.258688 4 C s 64 3.750824 3 Cl s
105 -3.142447 4 C s 80 -2.961316 3 Cl s
39 -2.243452 2 C s 82 1.657691 3 Cl py
10 -1.575994 1 C s 167 -1.543595 9 H s
Vector 55 Occ=0.000000D+00 E= 4.355933D-01
MO Center= -3.3D-01, -2.9D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.179191 2 C s 109 -10.868312 4 C s
105 -7.847906 4 C s 80 -5.050151 3 Cl s
46 4.959859 2 C pz 14 -3.579076 1 C s
45 -3.439067 2 C py 101 2.848301 4 C s
157 -2.687479 8 H s 10 -2.192709 1 C s
Vector 56 Occ=0.000000D+00 E= 4.380477D-01
MO Center= 2.4D-01, -3.5D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.888678 4 C py 128 4.865229 5 H s
14 -4.358761 1 C s 110 4.144245 4 C px
44 -4.062026 2 C px 10 3.951176 1 C s
105 -3.800911 4 C s 138 -3.175316 6 H s
127 2.796126 5 H s 109 2.705273 4 C s
Vector 57 Occ=0.000000D+00 E= 4.692984D-01
MO Center= -1.2D-01, 1.7D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.853076 1 C s 109 3.559322 4 C s
46 -2.425958 2 C pz 14 2.287833 1 C s
105 -2.055266 4 C s 43 1.973907 2 C s
158 -1.965434 8 H s 17 1.834559 1 C pz
177 -1.608304 10 H s 16 1.503122 1 C py
Vector 58 Occ=0.000000D+00 E= 4.871795D-01
MO Center= 3.2D-01, 8.0D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.696590 2 C s 14 -11.666248 1 C s
39 7.900122 2 C s 80 -7.304614 3 Cl s
109 -7.013510 4 C s 10 -5.990761 1 C s
105 -5.172572 4 C s 46 3.116948 2 C pz
44 -2.794673 2 C px 78 2.724427 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.886785D-01
MO Center= 2.6D-01, -7.0D-02, -3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.070454 4 C s 14 -5.012893 1 C s
105 -3.591497 4 C s 45 3.436963 2 C py
44 -3.000718 2 C px 43 -2.926345 2 C s
128 -2.175526 5 H s 127 -1.700085 5 H s
77 1.343786 3 Cl px 110 -1.267410 4 C px
Vector 60 Occ=0.000000D+00 E= 4.986376D-01
MO Center= 1.8D-01, -5.5D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.077512 4 C s 39 -4.885694 2 C s
105 -3.804952 4 C s 10 3.711724 1 C s
43 3.645141 2 C s 14 -3.256363 1 C s
138 -2.894657 6 H s 46 2.686521 2 C pz
80 -2.448604 3 Cl s 137 -2.045345 6 H s
Vector 61 Occ=0.000000D+00 E= 5.085269D-01
MO Center= 9.4D-02, -3.2D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.412061 2 C s 39 -12.481461 2 C s
14 -10.149527 1 C s 10 8.348947 1 C s
109 -7.246360 4 C s 105 6.082533 4 C s
46 4.631986 2 C pz 35 3.586008 2 C s
80 -2.916331 3 Cl s 138 2.602638 6 H s
Vector 62 Occ=0.000000D+00 E= 5.143020D-01
MO Center= -4.9D-01, 1.1D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961652 1 C s 109 7.560248 4 C s
43 -7.271954 2 C s 46 -5.094561 2 C pz
14 -4.600360 1 C s 80 4.068717 3 Cl s
6 -2.579440 1 C s 17 2.488981 1 C pz
44 -2.445614 2 C px 40 2.382762 2 C px
Vector 63 Occ=0.000000D+00 E= 5.208315D-01
MO Center= 3.2D-01, -2.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.081723 1 C s 43 -5.469925 2 C s
109 5.457245 4 C s 44 3.613465 2 C px
46 -2.987133 2 C pz 178 -2.749852 10 H s
41 2.533102 2 C py 105 2.412756 4 C s
177 -2.119284 10 H s 128 -2.014445 5 H s
Vector 64 Occ=0.000000D+00 E= 5.532694D-01
MO Center= 2.8D-02, -8.1D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.333654 2 C s 14 -11.160687 1 C s
105 -8.890643 4 C s 109 -4.636595 4 C s
39 -3.929260 2 C s 10 -3.331636 1 C s
15 -3.298065 1 C px 80 -3.287141 3 Cl s
64 -3.004959 3 Cl s 101 2.977174 4 C s
Vector 65 Occ=0.000000D+00 E= 5.581763D-01
MO Center= -4.1D-02, -2.0D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.383451 2 C s 39 9.073945 2 C s
80 -6.774934 3 Cl s 105 -4.508799 4 C s
177 -3.099901 10 H s 35 -2.787206 2 C s
147 -2.153418 7 H s 12 1.947340 1 C py
109 -1.902650 4 C s 56 -1.796608 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.679076D-01
MO Center= -2.5D-01, -6.4D-01, -5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.323152 2 C s 109 -8.736079 4 C s
10 -7.762318 1 C s 14 -4.502451 1 C s
64 -3.741536 3 Cl s 45 -2.862451 2 C py
6 2.725549 1 C s 44 -2.437498 2 C px
110 2.410867 4 C px 105 2.178288 4 C s
Vector 67 Occ=0.000000D+00 E= 5.781740D-01
MO Center= -6.0D-01, -7.0D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.024146 2 C s 80 -4.223777 3 Cl s
43 3.384160 2 C s 148 -2.522263 7 H s
46 2.429654 2 C pz 16 2.184292 1 C py
109 -2.067807 4 C s 13 1.931311 1 C pz
110 -1.922899 4 C px 157 -1.713562 8 H s
Vector 68 Occ=0.000000D+00 E= 5.875938D-01
MO Center= -6.9D-01, -2.6D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.835781 2 C s 10 -6.934497 1 C s
177 -3.052874 10 H s 157 2.527915 8 H s
35 -2.283089 2 C s 105 -2.289168 4 C s
6 2.265105 1 C s 109 1.827464 4 C s
147 1.823348 7 H s 12 -1.656838 1 C py
Vector 69 Occ=0.000000D+00 E= 5.969243D-01
MO Center= -1.2D+00, -8.0D-01, -4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.788068 2 C s 109 -5.528938 4 C s
105 -4.392939 4 C s 168 3.131100 9 H s
11 -3.109503 1 C px 167 -2.774312 9 H s
39 2.733090 2 C s 111 -2.708251 4 C py
14 -2.529326 1 C s 13 -2.476344 1 C pz
Vector 70 Occ=0.000000D+00 E= 6.010210D-01
MO Center= -5.6D-01, -4.7D-01, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.293378 2 C s 39 -3.541111 2 C s
10 3.377569 1 C s 109 -3.134859 4 C s
105 -2.955049 4 C s 44 -2.670146 2 C px
14 -2.552432 1 C s 12 -2.506265 1 C py
178 2.177189 10 H s 147 2.112071 7 H s
Vector 71 Occ=0.000000D+00 E= 6.131393D-01
MO Center= -1.5D-01, -7.4D-01, -4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.463088 2 C s 43 7.975679 2 C s
14 -5.506409 1 C s 10 -4.746843 1 C s
105 -4.303920 4 C s 80 -3.219836 3 Cl s
177 -3.009572 10 H s 35 -2.569068 2 C s
167 2.401604 9 H s 137 2.300655 6 H s
Vector 72 Occ=0.000000D+00 E= 6.250008D-01
MO Center= 7.0D-02, -2.6D-01, -4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.771586 2 C s 64 -5.981613 3 Cl s
14 -4.555142 1 C s 39 3.970773 2 C s
109 -3.528226 4 C s 177 -2.979378 10 H s
80 2.942089 3 Cl s 63 2.180717 3 Cl s
10 1.964798 1 C s 42 -1.841397 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.287224D-01
MO Center= 1.4D-01, -8.1D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.944329 2 C s 14 -5.581352 1 C s
109 -5.453231 4 C s 64 -4.845832 3 Cl s
39 4.800255 2 C s 10 -3.491685 1 C s
107 -3.223046 4 C py 127 -3.067229 5 H s
177 -2.751870 10 H s 15 -1.872750 1 C px
Vector 74 Occ=0.000000D+00 E= 6.453923D-01
MO Center= -3.6D-02, -9.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.681268 2 C s 109 -13.383787 4 C s
39 11.058747 2 C s 14 -7.419121 1 C s
64 -5.114908 3 Cl s 110 5.045057 4 C px
105 -4.307465 4 C s 177 -3.922214 10 H s
137 -3.888434 6 H s 45 -3.687583 2 C py
Vector 75 Occ=0.000000D+00 E= 6.766100D-01
MO Center= -2.9D-01, -4.9D-01, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.518048 1 C s 109 -7.834656 4 C s
64 -6.291376 3 Cl s 105 6.281384 4 C s
80 5.807185 3 Cl s 43 -4.519075 2 C s
45 -3.657827 2 C py 39 -3.630885 2 C s
10 3.303114 1 C s 41 3.015059 2 C py
Vector 76 Occ=0.000000D+00 E= 6.937271D-01
MO Center= -6.9D-01, -3.2D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.120718 2 C s 105 -9.858443 4 C s
14 9.120370 1 C s 80 -8.084981 3 Cl s
43 6.250573 2 C s 10 5.598738 1 C s
157 -4.688686 8 H s 147 -3.843726 7 H s
41 -3.525961 2 C py 107 -3.082242 4 C py
Vector 77 Occ=0.000000D+00 E= 7.356335D-01
MO Center= -3.2D-01, -4.8D-01, -3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.247484 2 C s 39 -17.147185 2 C s
109 -15.473805 4 C s 14 -8.885291 1 C s
10 8.667654 1 C s 80 -8.004561 3 Cl s
35 5.115314 2 C s 105 4.044609 4 C s
177 -3.265101 10 H s 58 3.195993 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.455155D-01
MO Center= 3.8D-02, -2.6D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.190449 2 C s 10 -7.820739 1 C s
109 -6.175999 4 C s 80 -6.023263 3 Cl s
64 5.340912 3 Cl s 40 -3.555298 2 C px
105 3.240297 4 C s 14 3.102619 1 C s
39 -2.874055 2 C s 11 -2.404348 1 C px
Vector 79 Occ=0.000000D+00 E= 7.850592D-01
MO Center= 5.2D-02, -2.3D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.266598 2 C s 43 -5.507980 2 C s
105 -3.400199 4 C s 14 2.960322 1 C s
109 2.968518 4 C s 107 -2.638470 4 C py
64 -2.071664 3 Cl s 35 -1.938981 2 C s
12 1.779294 1 C py 106 -1.781186 4 C px
Vector 80 Occ=0.000000D+00 E= 8.019650D-01
MO Center= -4.8D-01, 1.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.564675 2 C s 14 -12.032457 1 C s
39 -10.346514 2 C s 10 9.436163 1 C s
80 -4.398669 3 Cl s 11 3.132283 1 C px
40 2.842284 2 C px 15 -2.694580 1 C px
35 2.619312 2 C s 64 2.506794 3 Cl s
Vector 81 Occ=0.000000D+00 E= 8.578916D-01
MO Center= -4.1D-01, -5.4D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.449382 2 C s 109 -6.600362 4 C s
39 -5.498914 2 C s 105 3.709227 4 C s
64 3.433159 3 Cl s 14 -2.483472 1 C s
80 -2.482501 3 Cl s 42 -1.809275 2 C pz
35 1.546079 2 C s 45 -1.463061 2 C py
Vector 82 Occ=0.000000D+00 E= 8.919324D-01
MO Center= -2.8D-02, 2.1D-03, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.644453 2 C s 64 7.199274 3 Cl s
39 -5.220545 2 C s 80 -3.216556 3 Cl s
109 -2.868260 4 C s 63 -2.662178 3 Cl s
10 -1.831337 1 C s 90 -1.639510 3 Cl dxx
95 -1.595576 3 Cl dzz 78 -1.576614 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.123232D-01
MO Center= -4.7D-01, -5.3D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.561342 2 C s 109 -3.386104 4 C s
64 -1.933303 3 Cl s 42 -1.888401 2 C pz
41 1.843959 2 C py 105 1.827244 4 C s
110 1.701451 4 C px 39 -1.373510 2 C s
106 -1.377134 4 C px 14 -1.237539 1 C s
Vector 84 Occ=0.000000D+00 E= 9.548382D-01
MO Center= -3.3D-02, -1.3D+00, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.731387 2 C s 40 -2.613556 2 C px
106 2.437680 4 C px 109 -2.151001 4 C s
107 1.797322 4 C py 136 -1.673672 6 H s
138 1.178130 6 H s 80 -1.154412 3 Cl s
110 -1.136923 4 C px 12 -1.111818 1 C py
Vector 85 Occ=0.000000D+00 E= 9.828123D-01
MO Center= -4.3D-02, -7.2D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.889885 2 C s 64 -3.820883 3 Cl s
109 -3.158314 4 C s 10 -3.058396 1 C s
42 1.947216 2 C pz 41 -1.516611 2 C py
14 1.490236 1 C s 58 -1.425610 2 C dzz
35 -1.384227 2 C s 63 1.388135 3 Cl s
Vector 86 Occ=0.000000D+00 E= 9.917553D-01
MO Center= -1.8D-01, -1.1D+00, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.586984 2 C s 109 -3.772080 4 C s
80 -2.540374 3 Cl s 40 -1.913604 2 C px
46 1.771666 2 C pz 111 -1.414198 4 C py
11 -1.279642 1 C px 14 -1.190782 1 C s
108 -0.856467 4 C pz 128 -0.805633 5 H s
Vector 87 Occ=0.000000D+00 E= 1.043832D+00
MO Center= -4.2D-01, -3.6D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.158583 2 C s 10 4.092725 1 C s
64 -3.765102 3 Cl s 6 -2.175204 1 C s
42 2.181133 2 C pz 109 1.969881 4 C s
105 1.763357 4 C s 80 1.563949 3 Cl s
29 -1.340226 1 C dzz 27 -1.316715 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.062727D+00
MO Center= 1.3D-01, -1.0D+00, -6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.847156 2 C s 64 -4.484104 3 Cl s
42 4.454785 2 C pz 10 -2.089735 1 C s
35 -2.080018 2 C s 13 -1.843003 1 C pz
176 1.739286 10 H s 128 1.628420 5 H s
107 -1.582461 4 C py 109 -1.529808 4 C s
Vector 89 Occ=0.000000D+00 E= 1.096029D+00
MO Center= -6.8D-01, -2.9D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.534471 2 C s 105 -5.431768 4 C s
109 -4.652278 4 C s 14 -3.710743 1 C s
80 -3.085154 3 Cl s 46 2.842254 2 C pz
39 2.538520 2 C s 107 -1.685480 4 C py
101 1.662887 4 C s 12 -1.637019 1 C py
Vector 90 Occ=0.000000D+00 E= 1.125852D+00
MO Center= -3.0D-01, -8.5D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.950177 1 C s 43 -4.950895 2 C s
64 4.071470 3 Cl s 40 -2.415142 2 C px
44 2.124494 2 C px 63 -1.368608 3 Cl s
80 -1.357074 3 Cl s 15 1.231562 1 C px
123 -1.171914 4 C dyz 177 1.089304 10 H s
Vector 91 Occ=0.000000D+00 E= 1.151532D+00
MO Center= -5.6D-01, -5.3D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.396548 2 C s 41 4.703393 2 C py
109 -4.124523 4 C s 42 -3.294109 2 C pz
12 -2.681819 1 C py 39 -2.370682 2 C s
105 2.355338 4 C s 64 -2.087459 3 Cl s
13 1.883379 1 C pz 45 -1.849288 2 C py
Vector 92 Occ=0.000000D+00 E= 1.166834D+00
MO Center= -7.2D-01, -6.5D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.930552 4 C s 39 -4.319322 2 C s
13 3.519758 1 C pz 42 -3.019643 2 C pz
101 -2.700870 4 C s 119 -2.094257 4 C dxx
10 2.081736 1 C s 124 -1.752672 4 C dzz
156 -1.759412 8 H s 109 -1.639997 4 C s
Vector 93 Occ=0.000000D+00 E= 1.191847D+00
MO Center= -1.1D+00, -3.2D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.964644 2 C s 39 5.813138 2 C s
10 -5.531129 1 C s 109 -4.597556 4 C s
14 -4.550795 1 C s 105 -3.966629 4 C s
64 -3.919021 3 Cl s 80 -3.388485 3 Cl s
46 3.319555 2 C pz 6 2.476829 1 C s
Vector 94 Occ=0.000000D+00 E= 1.221982D+00
MO Center= -6.6D-01, -6.4D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.329811 1 C s 43 -2.531989 2 C s
41 -2.426069 2 C py 109 2.241997 4 C s
12 2.135838 1 C py 42 -1.995841 2 C pz
14 1.917813 1 C s 6 -1.829585 1 C s
29 -1.817895 1 C dzz 11 1.314535 1 C px
Vector 95 Occ=0.000000D+00 E= 1.257734D+00
MO Center= -3.8D-01, -6.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.450903 2 C s 105 -8.762597 4 C s
10 5.588268 1 C s 101 4.507157 4 C s
14 -3.714325 1 C s 109 -3.609894 4 C s
124 3.241219 4 C dzz 64 -2.805134 3 Cl s
119 2.802825 4 C dxx 122 2.627086 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.258788D+00
MO Center= -2.1D-01, -7.3D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.290235 2 C s 105 -4.257623 4 C s
14 -3.515066 1 C s 107 -2.525428 4 C py
46 2.352656 2 C pz 176 -2.282279 10 H s
109 -2.168258 4 C s 64 1.923164 3 Cl s
42 -1.891055 2 C pz 58 1.665666 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.287929D+00
MO Center= -6.4D-01, -7.6D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.936869 2 C s 10 -9.601036 1 C s
109 -7.148645 4 C s 105 -6.219925 4 C s
39 5.655260 2 C s 14 -5.330293 1 C s
80 -4.359367 3 Cl s 11 -4.056323 1 C px
27 2.764653 1 C dyy 6 2.557384 1 C s
Vector 98 Occ=0.000000D+00 E= 1.300442D+00
MO Center= -2.7D-01, -7.3D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.190947 2 C s 43 -4.181420 2 C s
10 3.121416 1 C s 109 3.108975 4 C s
40 2.629687 2 C px 64 -2.638549 3 Cl s
110 -2.358788 4 C px 105 -2.290471 4 C s
11 2.256552 1 C px 107 -2.012194 4 C py
Vector 99 Occ=0.000000D+00 E= 1.322877D+00
MO Center= -6.4D-01, -6.2D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.034035 4 C s 39 -7.504147 2 C s
109 -6.920380 4 C s 10 -4.902715 1 C s
41 4.233036 2 C py 107 3.244968 4 C py
40 -2.771804 2 C px 45 -2.528875 2 C py
106 -2.281034 4 C px 43 2.233709 2 C s
Vector 100 Occ=0.000000D+00 E= 1.356700D+00
MO Center= -6.8D-01, -4.7D-01, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.268116 2 C px 39 -3.375486 2 C s
6 2.719201 1 C s 105 2.472409 4 C s
24 2.342014 1 C dxx 44 -1.765154 2 C px
58 1.745791 2 C dzz 27 1.673026 1 C dyy
106 -1.594185 4 C px 176 -1.561868 10 H s
Vector 101 Occ=0.000000D+00 E= 1.368600D+00
MO Center= -4.2D-01, -4.2D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.753478 2 C s 64 -2.575592 3 Cl s
6 -2.463032 1 C s 43 -2.465689 2 C s
24 -2.329845 1 C dxx 119 -2.068350 4 C dxx
146 2.032244 7 H s 27 -1.855510 1 C dyy
58 -1.855661 2 C dzz 57 -1.840749 2 C dyz
Vector 102 Occ=0.000000D+00 E= 1.392881D+00
MO Center= -5.3D-01, -5.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.787271 4 C s 14 -2.472142 1 C s
11 -2.435991 1 C px 53 1.933862 2 C dxx
101 -1.943525 4 C s 10 1.743911 1 C s
24 -1.748759 1 C dxx 119 -1.739831 4 C dxx
136 1.720744 6 H s 35 1.654870 2 C s
Vector 103 Occ=0.000000D+00 E= 1.434283D+00
MO Center= -3.1D-01, -9.5D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.460402 2 C s 10 -4.504452 1 C s
43 4.469642 2 C s 105 -3.564327 4 C s
101 3.385630 4 C s 122 3.036111 4 C dyy
80 -2.445213 3 Cl s 119 2.269675 4 C dxx
56 -2.202895 2 C dyy 120 -2.123696 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.460891D+00
MO Center= -4.9D-01, -3.7D-01, -5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.610974 2 C s 105 -3.020051 4 C s
35 -2.573871 2 C s 56 -2.256964 2 C dyy
57 2.115172 2 C dyz 40 -2.046078 2 C px
10 -1.889714 1 C s 147 1.876616 7 H s
58 -1.685663 2 C dzz 146 1.492868 7 H s
Vector 105 Occ=0.000000D+00 E= 1.466616D+00
MO Center= 5.9D-03, -7.9D-01, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.366218 2 C s 10 -7.924761 1 C s
39 6.737287 2 C s 109 -4.635645 4 C s
6 3.771357 1 C s 29 3.559158 1 C dzz
177 -3.130803 10 H s 14 -2.863834 1 C s
137 -2.769817 6 H s 24 2.608990 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.485658D+00
MO Center= -1.4D+00, -4.4D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.797107 2 C s 156 -3.814606 8 H s
29 2.712323 1 C dzz 13 2.577716 1 C pz
109 -2.569896 4 C s 10 -2.479373 1 C s
157 -2.054296 8 H s 164 2.014990 8 H pz
176 1.922342 10 H s 9 1.811953 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.499253D+00
MO Center= -2.5D-01, -9.3D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.176449 2 C s 39 -7.658731 2 C s
10 5.190897 1 C s 14 -4.017979 1 C s
35 3.358182 2 C s 126 -3.310764 5 H s
58 2.795462 2 C dzz 56 2.714643 2 C dyy
120 2.437812 4 C dxy 11 2.289771 1 C px
Vector 108 Occ=0.000000D+00 E= 1.518263D+00
MO Center= -1.1D-02, -1.1D+00, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.594303 4 C s 43 -7.476111 2 C s
14 6.899518 1 C s 39 -4.426838 2 C s
10 -2.761008 1 C s 80 2.468206 3 Cl s
166 -2.064633 9 H s 40 -1.951346 2 C px
6 1.897822 1 C s 53 1.839441 2 C dxx
Vector 109 Occ=0.000000D+00 E= 1.539457D+00
MO Center= -5.2D-01, -7.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.101264 1 C s 166 4.451172 9 H s
6 -3.778015 1 C s 105 3.758561 4 C s
43 -3.328549 2 C s 27 -2.934433 1 C dyy
25 -2.914511 1 C dxy 29 -2.741156 1 C dzz
24 -2.507749 1 C dxx 12 2.464103 1 C py
Vector 110 Occ=0.000000D+00 E= 1.569021D+00
MO Center= 1.1D-01, -6.9D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.354887 4 C s 43 8.068219 2 C s
109 -7.344540 4 C s 122 -4.168086 4 C dyy
176 -3.065008 10 H s 35 3.042775 2 C s
39 -3.013307 2 C s 58 2.866938 2 C dzz
101 -2.673847 4 C s 126 2.568368 5 H s
Vector 111 Occ=0.000000D+00 E= 1.589863D+00
MO Center= -7.1D-01, -4.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.628965 2 C s 109 -8.172432 4 C s
39 -6.867448 2 C s 10 6.817133 1 C s
35 4.615501 2 C s 80 -4.265556 3 Cl s
58 3.850936 2 C dzz 14 -3.798600 1 C s
176 -3.700946 10 H s 53 3.178948 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.618073D+00
MO Center= -5.0D-01, -5.2D-01, -4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.221698 2 C s 10 -8.071469 1 C s
43 -4.563455 2 C s 105 -4.317450 4 C s
56 -3.321741 2 C dyy 35 -3.271063 2 C s
109 3.250632 4 C s 58 -3.233546 2 C dzz
54 -2.557593 2 C dxy 25 -2.113608 1 C dxy
Vector 113 Occ=0.000000D+00 E= 1.637279D+00
MO Center= -1.2D+00, -3.4D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.428327 2 C s 14 8.244604 1 C s
105 -6.574363 4 C s 43 -5.506514 2 C s
35 -4.726571 2 C s 58 -3.924768 2 C dzz
53 -3.083322 2 C dxx 56 -3.057554 2 C dyy
55 2.936544 2 C dxz 11 -2.877604 1 C px
Vector 114 Occ=0.000000D+00 E= 1.687898D+00
MO Center= -7.6D-01, -8.2D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.226595 2 C s 6 5.310489 1 C s
10 -5.335447 1 C s 14 5.260665 1 C s
27 4.097152 1 C dyy 109 -3.972005 4 C s
146 -3.832488 7 H s 136 3.267151 6 H s
29 2.995231 1 C dzz 64 -2.825266 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.759646D+00
MO Center= -1.6D-01, -6.7D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.296959 3 Cl s 101 -3.910340 4 C s
126 3.832477 5 H s 136 3.559845 6 H s
119 -3.258238 4 C dxx 39 -3.221800 2 C s
122 -2.977701 4 C dyy 53 2.837150 2 C dxx
55 2.641665 2 C dxz 120 -2.590837 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.812708D+00
MO Center= 5.4D-01, 8.8D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.875454 3 Cl s 80 -6.953831 3 Cl s
39 -6.493605 2 C s 95 -4.976340 3 Cl dzz
90 -4.899106 3 Cl dxx 93 -4.879888 3 Cl dyy
43 4.227633 2 C s 35 2.661616 2 C s
58 2.023537 2 C dzz 63 -1.920849 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.357065D+00
MO Center= 4.1D-01, 8.8D-01, 4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.059855 2 C s 14 2.005832 1 C s
74 1.942582 3 Cl px 71 -1.730107 3 Cl px
10 -1.349225 1 C s 77 -1.155793 3 Cl px
109 -1.052911 4 C s 75 -0.730541 3 Cl py
44 0.702318 2 C px 65 0.673393 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.368092D+00
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879490 2 C s 109 -2.248166 4 C s
76 1.783731 3 Cl pz 39 -1.617685 2 C s
73 -1.595474 3 Cl pz 75 -1.289407 3 Cl py
72 1.136266 3 Cl py 80 -1.121745 3 Cl s
79 -1.082436 3 Cl pz 14 -0.786581 1 C s
Vector 119 Occ=0.000000D+00 E= 2.446992D+00
MO Center= 4.9D-01, 8.7D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.324110 2 C s 39 3.109786 2 C s
14 -2.556327 1 C s 109 -2.002002 4 C s
10 -1.949369 1 C s 105 -1.431755 4 C s
46 1.233858 2 C pz 85 0.980891 3 Cl dxy
80 -0.909531 3 Cl s 6 0.721928 1 C s
Vector 120 Occ=0.000000D+00 E= 2.473782D+00
MO Center= 5.2D-01, 8.7D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.452113 2 C s 105 -2.311646 4 C s
80 -1.848171 3 Cl s 109 -1.292997 4 C s
10 1.179443 1 C s 41 -1.024319 2 C py
86 -0.977113 3 Cl dxz 46 0.933854 2 C pz
39 0.897596 2 C s 88 0.819348 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.512018D+00
MO Center= 5.3D-01, 8.6D-01, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.253140 2 C s 14 -2.121632 1 C s
80 -1.984002 3 Cl s 75 -1.613749 3 Cl py
42 -1.443113 2 C pz 72 1.148415 3 Cl py
76 -1.053012 3 Cl pz 86 1.039654 3 Cl dxz
10 -0.852824 1 C s 45 0.808316 2 C py
Vector 122 Occ=0.000000D+00 E= 2.539276D+00
MO Center= 7.1D-02, 7.0D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.333638 8 H s 40 1.225785 2 C px
10 1.054753 1 C s 39 -1.060014 2 C s
14 -0.981195 1 C s 85 -0.906397 3 Cl dxy
88 0.866174 3 Cl dyz 86 -0.826846 3 Cl dxz
166 0.801713 9 H s 91 0.795277 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.589638D+00
MO Center= 4.9D-01, 7.2D-01, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.602615 2 C s 105 -1.485494 4 C s
41 -1.125024 2 C py 95 1.044185 3 Cl dzz
64 -1.024786 3 Cl s 42 0.984547 2 C pz
14 0.932624 1 C s 43 -0.917672 2 C s
56 -0.847291 2 C dyy 35 -0.791636 2 C s
Vector 124 Occ=0.000000D+00 E= 2.662649D+00
MO Center= -8.7D-01, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.201881 2 C s 109 -3.715318 4 C s
39 -3.335063 2 C s 14 -2.949607 1 C s
146 -2.583909 7 H s 176 2.476393 10 H s
13 -1.903505 1 C pz 156 1.752150 8 H s
166 -1.575654 9 H s 136 -1.419977 6 H s
Vector 125 Occ=0.000000D+00 E= 2.737249D+00
MO Center= -4.1D-01, -6.4D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.569129 4 C s 166 -3.197277 9 H s
136 3.115513 6 H s 14 -1.530304 1 C s
12 -1.338575 1 C py 168 1.294278 9 H s
43 -1.257479 2 C s 101 -1.252886 4 C s
13 -1.122212 1 C pz 106 -1.091428 4 C px
Vector 126 Occ=0.000000D+00 E= 2.743565D+00
MO Center= 2.0D-01, -3.8D-01, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.159739 2 C s 64 -4.095729 3 Cl s
109 -3.553484 4 C s 39 3.185013 2 C s
126 -2.754901 5 H s 101 1.875446 4 C s
14 -1.721787 1 C s 107 -1.404307 4 C py
41 1.355664 2 C py 105 -1.283026 4 C s
Vector 127 Occ=0.000000D+00 E= 2.812019D+00
MO Center= 2.8D-02, -5.0D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.186186 3 Cl s 126 -3.297468 5 H s
101 1.918129 4 C s 39 -1.459555 2 C s
136 -1.378049 6 H s 63 -1.289402 3 Cl s
166 -1.183945 9 H s 119 1.161918 4 C dxx
122 1.126646 4 C dyy 146 1.105383 7 H s
Vector 128 Occ=0.000000D+00 E= 2.822957D+00
MO Center= 2.2D-01, -9.2D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.844629 2 C s 39 2.671210 2 C s
10 -2.033537 1 C s 64 -2.039389 3 Cl s
176 -2.001367 10 H s 14 1.881888 1 C s
156 1.429138 8 H s 104 -1.254753 4 C pz
146 1.234663 7 H s 41 1.165458 2 C py
Vector 129 Occ=0.000000D+00 E= 2.889887D+00
MO Center= -9.8D-02, -8.8D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.034369 5 H s 136 2.867033 6 H s
146 -2.831449 7 H s 43 2.764981 2 C s
106 -2.488875 4 C px 14 -2.467877 1 C s
110 1.862058 4 C px 109 -1.723307 4 C s
12 1.447194 1 C py 138 -1.348311 6 H s
Vector 130 Occ=0.000000D+00 E= 2.947591D+00
MO Center= -3.8D-01, -7.0D-01, -5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.669685 1 C s 43 -3.737778 2 C s
166 2.942230 9 H s 136 2.461046 6 H s
10 -2.415714 1 C s 176 1.863890 10 H s
109 1.529212 4 C s 101 -1.494336 4 C s
156 1.306972 8 H s 122 -1.183776 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.964580D+00
MO Center= -1.6D-01, -5.5D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.541227 10 H s 156 -2.764961 8 H s
43 2.517793 2 C s 35 -1.751262 2 C s
136 -1.562169 6 H s 14 -1.496105 1 C s
53 -1.372520 2 C dxx 101 1.319332 4 C s
184 1.209092 10 H pz 42 1.200546 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.029988D+00
MO Center= -4.1D-01, -6.6D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.651464 8 H s 10 2.515110 1 C s
166 -1.596275 9 H s 126 1.414671 5 H s
122 -1.007555 4 C dyy 14 -0.990896 1 C s
146 -0.990836 7 H s 6 0.947616 1 C s
105 -0.908738 4 C s 164 0.912191 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.140530D+00
MO Center= -4.0D-01, -7.1D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.202810 7 H s 136 1.669686 6 H s
105 -1.504942 4 C s 10 -1.165053 1 C s
80 -1.162456 3 Cl s 12 -1.141094 1 C py
43 1.001337 2 C s 126 0.722702 5 H s
37 -0.704837 2 C py 117 -0.705833 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.200662D+00
MO Center= -9.2D-01, -6.5D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.434345 2 C s 109 -1.861535 4 C s
146 -1.580884 7 H s 156 1.462064 8 H s
166 -1.244769 9 H s 13 -1.225930 1 C pz
64 -1.154729 3 Cl s 39 -1.106111 2 C s
10 1.014012 1 C s 26 0.962435 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.230432D+00
MO Center= -7.7D-01, -5.8D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.100198 9 H s 126 1.215023 5 H s
109 -1.073661 4 C s 28 -1.000681 1 C dyz
25 -0.955268 1 C dxy 176 -0.848778 10 H s
122 -0.805533 4 C dyy 12 0.794546 1 C py
19 0.740865 1 C dxy 103 0.706140 4 C py
Vector 136 Occ=0.000000D+00 E= 3.252065D+00
MO Center= -3.6D-02, -9.5D-01, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.859306 2 C s 109 -1.735071 4 C s
126 -1.700543 5 H s 156 -1.548484 8 H s
10 1.539307 1 C s 64 -1.250969 3 Cl s
176 0.822248 10 H s 177 -0.803236 10 H s
146 -0.789606 7 H s 105 0.763285 4 C s
Vector 137 Occ=0.000000D+00 E= 3.305658D+00
MO Center= 2.0D-01, -1.4D+00, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.499959 1 C s 43 -3.374568 2 C s
109 3.175164 4 C s 40 1.584857 2 C px
120 -1.529078 4 C dxy 14 1.465018 1 C s
105 -1.434375 4 C s 176 -1.288516 10 H s
127 -1.118373 5 H s 124 0.999669 4 C dzz
Vector 138 Occ=0.000000D+00 E= 3.358690D+00
MO Center= 2.3D-01, -1.3D+00, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.963819 2 C s 42 -1.787466 2 C pz
14 -1.703766 1 C s 105 -1.690154 4 C s
176 -1.288027 10 H s 121 -1.177769 4 C dxz
117 -1.126040 4 C dyz 115 1.071469 4 C dxz
123 0.977630 4 C dyz 177 -0.915969 10 H s
Vector 139 Occ=0.000000D+00 E= 3.408430D+00
MO Center= -2.8D-01, -6.8D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.686917 2 C s 10 3.580346 1 C s
11 1.693127 1 C px 39 -1.576906 2 C s
109 1.577427 4 C s 156 -1.439349 8 H s
40 1.353047 2 C px 24 1.210587 1 C dxx
146 -1.118168 7 H s 53 -1.034591 2 C dxx
Vector 140 Occ=0.000000D+00 E= 3.418601D+00
MO Center= 8.7D-02, -1.1D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.290862 2 C s 105 -5.027118 4 C s
42 2.415500 2 C pz 176 2.179396 10 H s
41 -1.762047 2 C py 107 -1.714231 4 C py
120 1.544094 4 C dxy 106 1.396251 4 C px
58 -1.291407 2 C dzz 6 -1.284394 1 C s
Vector 141 Occ=0.000000D+00 E= 3.468068D+00
MO Center= -2.8D-01, -5.2D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.226283 6 H s 101 -1.923123 4 C s
126 1.865900 5 H s 119 -1.688319 4 C dxx
40 -1.577978 2 C px 176 -1.582844 10 H s
38 -1.430803 2 C pz 10 -1.282951 1 C s
53 1.230059 2 C dxx 42 -1.212500 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.486619D+00
MO Center= -8.0D-01, -3.0D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.813855 1 C s 39 -3.116024 2 C s
11 3.025913 1 C px 40 2.715956 2 C px
109 2.344033 4 C s 41 -2.220568 2 C py
6 -1.778692 1 C s 105 -1.776086 4 C s
7 1.725000 1 C px 57 -1.680872 2 C dyz
Vector 143 Occ=0.000000D+00 E= 3.506816D+00
MO Center= -6.8D-01, -6.3D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.419876 2 C s 43 1.503849 2 C s
28 -1.437121 1 C dyz 57 1.363719 2 C dyz
105 -1.340303 4 C s 176 1.271103 10 H s
55 1.115292 2 C dxz 10 -1.089967 1 C s
38 1.025192 2 C pz 25 0.956109 1 C dxy
Vector 144 Occ=0.000000D+00 E= 3.559270D+00
MO Center= -1.1D+00, -3.6D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.706504 2 C s 109 -3.170609 4 C s
42 -2.468171 2 C pz 13 1.984504 1 C pz
26 1.564188 1 C dxz 40 -1.546248 2 C px
176 -1.489359 10 H s 80 -1.478494 3 Cl s
156 -1.385132 8 H s 20 -1.229448 1 C dxz
Vector 145 Occ=0.000000D+00 E= 3.560494D+00
MO Center= -8.6D-01, -4.0D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.057857 2 C s 166 2.057315 9 H s
10 -1.957842 1 C s 9 1.736227 1 C pz
12 1.499038 1 C py 41 -1.401641 2 C py
156 -1.310395 8 H s 8 1.284110 1 C py
57 -1.168451 2 C dyz 11 -1.158500 1 C px
Vector 146 Occ=0.000000D+00 E= 3.605558D+00
MO Center= -4.8D-01, -4.8D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.964771 7 H s 14 1.808430 1 C s
6 -1.706619 1 C s 166 1.534718 9 H s
41 1.485578 2 C py 126 -1.413469 5 H s
9 1.383664 1 C pz 54 -1.306769 2 C dxy
27 -1.292641 1 C dyy 39 -1.161052 2 C s
Vector 147 Occ=0.000000D+00 E= 3.616035D+00
MO Center= -2.3D-01, -4.6D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.715396 2 C s 14 -2.626104 1 C s
6 2.539627 1 C s 166 -2.442551 9 H s
176 -2.348796 10 H s 109 -2.003051 4 C s
156 -1.663564 8 H s 58 1.645607 2 C dzz
27 1.601132 1 C dyy 29 1.408255 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.656642D+00
MO Center= -5.6D-01, -4.2D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.627722 7 H s 39 2.439864 2 C s
54 -2.016139 2 C dxy 126 1.932398 5 H s
105 -1.786684 4 C s 109 1.673883 4 C s
122 -1.617997 4 C dyy 25 -1.564342 1 C dxy
26 1.452276 1 C dxz 8 1.419343 1 C py
Vector 149 Occ=0.000000D+00 E= 3.672091D+00
MO Center= -6.4D-01, -3.3D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.567407 8 H s 39 -2.481197 2 C s
29 -1.986036 1 C dzz 9 -1.952568 1 C pz
54 1.939824 2 C dxy 105 1.832023 4 C s
43 -1.657899 2 C s 6 -1.614876 1 C s
164 -1.458932 8 H pz 26 1.431198 1 C dxz
Vector 150 Occ=0.000000D+00 E= 3.733287D+00
MO Center= -6.6D-01, -4.6D-01, -4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.178412 9 H s 43 3.016883 2 C s
28 -2.726089 1 C dyz 57 2.115987 2 C dyz
8 2.022231 1 C py 146 -1.885290 7 H s
126 1.826955 5 H s 12 1.721052 1 C py
103 1.573598 4 C py 14 -1.274328 1 C s
Vector 151 Occ=0.000000D+00 E= 3.779155D+00
MO Center= -8.9D-02, -7.0D-01, -2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.579327 2 C s 109 -3.557949 4 C s
126 -3.367789 5 H s 176 -3.366395 10 H s
101 3.045744 4 C s 58 2.677447 2 C dzz
55 -2.631027 2 C dxz 39 -2.498132 2 C s
35 2.466194 2 C s 120 2.466626 4 C dxy
Vector 152 Occ=0.000000D+00 E= 3.799637D+00
MO Center= -9.8D-01, -6.6D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.679100 6 H s 146 -2.161269 7 H s
119 -1.954838 4 C dxx 43 -1.705945 2 C s
102 -1.681823 4 C px 109 1.613331 4 C s
8 1.430004 1 C py 25 -1.211045 1 C dxy
121 -1.209680 4 C dxz 28 -1.191684 1 C dyz
Vector 153 Occ=0.000000D+00 E= 3.835062D+00
MO Center= -1.0D+00, -7.6D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.397767 2 C s 136 -2.818518 6 H s
109 -2.774028 4 C s 119 1.987925 4 C dxx
102 1.746434 4 C px 39 -1.466217 2 C s
121 1.401298 4 C dxz 14 -1.202742 1 C s
101 1.109907 4 C s 146 1.074965 7 H s
Vector 154 Occ=0.000000D+00 E= 3.924093D+00
MO Center= -4.7D-01, -8.7D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.991035 2 C s 14 3.803363 1 C s
176 1.439239 10 H s 11 -1.118876 1 C px
55 1.100390 2 C dxz 40 -1.025571 2 C px
177 1.012303 10 H s 105 0.918716 4 C s
184 0.909902 10 H pz 7 -0.896907 1 C px
Vector 155 Occ=0.000000D+00 E= 3.938379D+00
MO Center= -1.8D-01, -1.2D+00, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.918837 2 C s 14 -2.350098 1 C s
109 -2.162170 4 C s 39 1.636971 2 C s
80 -1.037046 3 Cl s 105 -0.943681 4 C s
136 0.948218 6 H s 102 -0.798120 4 C px
25 -0.787997 1 C dxy 10 -0.699654 1 C s
Vector 156 Occ=0.000000D+00 E= 3.958144D+00
MO Center= 1.7D-01, -2.0D+00, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.962175 5 H pz 134 -0.826535 5 H pz
14 0.789835 1 C s 64 0.741783 3 Cl s
105 -0.734845 4 C s 115 0.577876 4 C dxz
121 -0.579414 4 C dxz 80 -0.546056 3 Cl s
120 0.529577 4 C dxy 176 -0.480530 10 H s
Vector 157 Occ=0.000000D+00 E= 3.966793D+00
MO Center= 9.6D-01, -1.5D+00, 5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.736093 2 C s 14 1.498382 1 C s
80 -1.257583 3 Cl s 109 -1.124756 4 C s
141 -0.952709 6 H pz 144 0.889255 6 H pz
105 0.795187 4 C s 11 -0.687588 1 C px
10 -0.564973 1 C s 108 -0.558670 4 C pz
Vector 158 Occ=0.000000D+00 E= 4.037984D+00
MO Center= -1.0D+00, -3.4D-01, -6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.847681 1 C s 43 -1.540103 2 C s
146 -1.449282 7 H s 11 -1.090664 1 C px
105 0.976125 4 C s 39 -0.950139 2 C s
6 0.916552 1 C s 7 -0.862629 1 C px
153 0.807368 7 H py 147 -0.795944 7 H s
Vector 159 Occ=0.000000D+00 E= 4.045105D+00
MO Center= -1.1D+00, -6.9D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.195496 2 C s 105 -1.232846 4 C s
109 -1.185609 4 C s 46 1.112469 2 C pz
80 -1.099397 3 Cl s 120 0.942129 4 C dxy
126 -0.892333 5 H s 55 -0.797725 2 C dxz
64 -0.775751 3 Cl s 136 0.760739 6 H s
Vector 160 Occ=0.000000D+00 E= 4.078752D+00
MO Center= -8.7D-02, -7.2D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.780075 2 C s 105 -2.750801 4 C s
41 -1.648476 2 C py 107 -1.569730 4 C py
35 -1.200863 2 C s 176 1.016800 10 H s
58 -0.991857 2 C dzz 42 0.974135 2 C pz
140 -0.762454 6 H py 46 0.695523 2 C pz
Vector 161 Occ=0.000000D+00 E= 4.113551D+00
MO Center= -6.8D-01, -3.3D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.310282 2 C s 64 1.248414 3 Cl s
40 -1.214242 2 C px 14 1.124421 1 C s
42 -1.108641 2 C pz 136 0.980019 6 H s
41 -0.922778 2 C py 166 -0.891163 9 H s
119 -0.764562 4 C dxx 27 0.749937 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.125357D+00
MO Center= -8.5D-01, -1.6D-01, -7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.143758 1 C pz 41 -1.106657 2 C py
10 0.964539 1 C s 14 -0.927690 1 C s
39 -0.925224 2 C s 182 -0.688524 10 H px
40 0.666209 2 C px 151 0.665645 7 H pz
154 -0.630849 7 H pz 179 0.545961 10 H px
Vector 163 Occ=0.000000D+00 E= 4.132387D+00
MO Center= -9.5D-01, -6.4D-01, -8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.183763 2 C py 13 0.899047 1 C pz
64 -0.738242 3 Cl s 101 0.702081 4 C s
157 -0.690888 8 H s 14 0.680571 1 C s
39 0.658261 2 C s 183 -0.659546 10 H py
171 0.651531 9 H pz 174 -0.628895 9 H pz
Vector 164 Occ=0.000000D+00 E= 4.175043D+00
MO Center= -3.3D-01, -7.9D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.668653 1 C s 39 -1.079732 2 C s
136 1.027295 6 H s 126 0.921624 5 H s
107 0.898807 4 C py 10 0.807514 1 C s
101 -0.782105 4 C s 64 0.768550 3 Cl s
106 -0.770713 4 C px 12 -0.759326 1 C py
Vector 165 Occ=0.000000D+00 E= 4.209356D+00
MO Center= -7.3D-01, -9.0D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.067921 2 C s 43 4.603394 2 C s
105 -3.597350 4 C s 80 -2.174171 3 Cl s
109 -1.526075 4 C s 10 -1.333874 1 C s
103 1.083309 4 C py 126 1.045457 5 H s
11 -1.034622 1 C px 12 0.980836 1 C py
Vector 166 Occ=0.000000D+00 E= 4.292923D+00
MO Center= -1.5D+00, -4.1D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.795342 2 C s 10 2.504866 1 C s
109 -1.466960 4 C s 64 -1.329033 3 Cl s
11 1.321589 1 C px 136 1.034637 6 H s
40 -1.024937 2 C px 172 -0.996122 9 H px
7 -0.970194 1 C px 162 -0.968598 8 H px
Vector 167 Occ=0.000000D+00 E= 4.505946D+00
MO Center= -1.7D-01, -8.1D-01, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.042101 3 Cl s 43 2.709067 2 C s
63 2.050668 3 Cl s 14 1.960379 1 C s
80 -1.911864 3 Cl s 105 1.545946 4 C s
93 -1.319917 3 Cl dyy 126 -1.311197 5 H s
95 -1.254980 3 Cl dzz 136 -1.239594 6 H s
Vector 168 Occ=0.000000D+00 E= 4.606730D+00
MO Center= 4.6D-01, 8.5D-01, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.093190 3 Cl s 63 6.547178 3 Cl s
90 -4.221569 3 Cl dxx 95 -4.163313 3 Cl dzz
93 -4.121964 3 Cl dyy 62 -3.573641 3 Cl s
80 -3.148745 3 Cl s 87 -3.123309 3 Cl dyy
89 -3.122030 3 Cl dzz 84 -3.103333 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.762900D+00
MO Center= -1.8D-01, -1.0D+00, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.476272 2 C px 103 -1.266097 4 C py
43 1.238766 2 C s 7 1.168219 1 C px
109 -1.043696 4 C s 40 1.023368 2 C px
37 -0.964776 2 C py 122 -0.860645 4 C dyy
41 -0.845711 2 C py 6 0.829691 1 C s
Vector 170 Occ=0.000000D+00 E= 4.896338D+00
MO Center= -1.1D-01, -3.6D-01, -8.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.313727 2 C s 14 -2.118016 1 C s
109 -2.005139 4 C s 177 -1.219670 10 H s
181 1.016214 10 H pz 39 -1.000683 2 C s
38 0.990780 2 C pz 80 -0.937230 3 Cl s
10 0.932107 1 C s 101 -0.927394 4 C s
Vector 171 Occ=0.000000D+00 E= 4.915117D+00
MO Center= 7.3D-01, -1.8D+00, -3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.212117 4 C px 110 -1.186573 4 C px
137 1.182634 6 H s 127 -1.090385 5 H s
139 0.926140 6 H px 130 0.707351 5 H py
126 0.691364 5 H s 64 0.662345 3 Cl s
116 -0.656713 4 C dyy 114 -0.649633 4 C dxy
Vector 172 Occ=0.000000D+00 E= 5.002981D+00
MO Center= -1.7D+00, -4.9D-01, -7.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.323480 1 C py 43 -1.243945 2 C s
166 1.180976 9 H s 22 -1.119608 1 C dyz
80 0.928931 3 Cl s 19 -0.859383 1 C dxy
146 -0.851685 7 H s 9 0.764720 1 C pz
54 0.755824 2 C dxy 170 0.716873 9 H py
Vector 173 Occ=0.000000D+00 E= 5.021301D+00
MO Center= -1.6D+00, -1.2D-01, -2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.409624 2 C s 109 -2.643234 4 C s
39 -1.494960 2 C s 9 -1.237285 1 C pz
14 -1.116610 1 C s 55 -0.943104 2 C dxz
156 0.903537 8 H s 146 -0.870959 7 H s
161 -0.858190 8 H pz 8 0.814419 1 C py
Vector 174 Occ=0.000000D+00 E= 8.687446D+00
MO Center= 4.7D-01, -1.4D+00, -1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.402624 4 C s 105 5.877231 4 C s
43 -5.082600 2 C s 39 3.444308 2 C s
113 -3.004161 4 C dxx 116 -3.016661 4 C dyy
118 -2.998009 4 C dzz 119 -2.326371 4 C dxx
14 2.305255 1 C s 124 -2.299471 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.782796D+00
MO Center= -2.7D-01, -3.6D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.474666 2 C s 35 5.036202 2 C s
105 -3.458041 4 C s 6 3.345714 1 C s
43 -3.243035 2 C s 47 -2.799156 2 C dxx
52 -2.778125 2 C dzz 50 -2.741812 2 C dyy
58 -2.652474 2 C dzz 53 -2.622473 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.808955D+00
MO Center= -1.2D+00, -3.5D-01, -4.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.422422 1 C s 6 5.609981 1 C s
39 -4.022940 2 C s 21 -2.888393 1 C dyy
23 -2.888585 1 C dzz 18 -2.830441 1 C dxx
27 -2.477316 1 C dyy 29 -2.484985 1 C dzz
24 -2.395836 1 C dxx 105 2.144303 4 C s
Vector 177 Occ=0.000000D+00 E= 1.440776D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.064217 3 Cl s 63 4.796520 3 Cl s
61 -3.154269 3 Cl s 84 -2.579038 3 Cl dxx
87 -2.582340 3 Cl dyy 89 -2.580373 3 Cl dzz
90 -2.008371 3 Cl dxx 95 -2.002706 3 Cl dzz
93 -1.990063 3 Cl dyy 80 -1.560652 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613837D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.882649 3 Cl pz 67 2.858239 3 Cl pz
73 -2.056073 3 Cl pz 43 1.614319 2 C s
69 -1.431858 3 Cl py 66 -1.419643 3 Cl py
68 -1.266209 3 Cl px 65 -1.255431 3 Cl px
76 1.130220 3 Cl pz 72 1.019982 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.618604D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.921478 3 Cl px 65 2.897830 3 Cl px
71 -2.088714 3 Cl px 69 -1.819325 3 Cl py
66 -1.804712 3 Cl py 72 1.302444 3 Cl py
74 1.154279 3 Cl px 75 -0.728654 3 Cl py
109 -0.695746 4 C s 77 -0.549583 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.736957D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.663810 3 Cl py 69 2.656069 3 Cl py
43 -2.264345 2 C s 72 -2.093610 3 Cl py
67 1.940847 3 Cl pz 70 1.934978 3 Cl pz
75 1.602473 3 Cl py 39 1.529223 2 C s
73 -1.528516 3 Cl pz 65 1.405620 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.461607D+01
MO Center= 5.1D-01, -1.5D+00, -1.0D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.263368 4 C s 101 5.715830 4 C s
43 -5.151899 2 C s 97 -4.269357 4 C s
39 3.235523 2 C s 14 2.617263 1 C s
118 -2.598461 4 C dzz 116 -2.574659 4 C dyy
113 -2.559417 4 C dxx 124 -2.546877 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.495458D+01
MO Center= -1.4D+00, -3.0D-01, -4.6D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.498400 1 C s 6 5.548941 1 C s
2 -4.205336 1 C s 39 3.966977 2 C s
24 -2.586233 1 C dxx 18 -2.572498 1 C dxx
21 -2.544203 1 C dyy 23 -2.548366 1 C dzz
27 -2.461024 1 C dyy 29 -2.413046 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.534991D+01
MO Center= -1.8D-01, -3.6D-01, -4.8D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.649766 2 C s 10 -5.242934 1 C s
35 4.269320 2 C s 31 -4.083824 2 C s
105 -3.933609 4 C s 56 -3.095922 2 C dyy
58 -3.062441 2 C dzz 53 -3.044200 2 C dxx
52 -2.512929 2 C dzz 50 -2.494932 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214102D+02
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978694 3 Cl s 61 -1.764414 3 Cl s
59 -1.555376 3 Cl s 64 1.164307 3 Cl s
63 1.088964 3 Cl s 62 0.778925 3 Cl s
84 -0.619152 3 Cl dxx 87 -0.619842 3 Cl dyy
89 -0.619389 3 Cl dzz 90 -0.456124 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026585D+02
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411440 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061677D+01
MO Center= -3.1D-02, -2.7D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566567 2 C s 31 0.453229 2 C s
39 0.069380 2 C s 35 0.025400 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055758D+01
MO Center= 5.6D-01, -1.6D+00, -6.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566438 4 C s 97 0.452708 4 C s
105 0.055198 4 C s 101 0.033099 4 C s
43 -0.025072 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054786D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566360 1 C s 2 0.453589 1 C s
10 0.052680 1 C s 6 0.030417 1 C s
Vector 5 Occ=1.000000D+00 E=-9.801514D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615768 3 Cl s 61 0.498232 3 Cl s
60 -0.327480 3 Cl s 59 -0.121960 3 Cl s
64 0.025640 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.526167D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.886148 3 Cl py 67 0.748876 3 Cl pz
65 0.432261 3 Cl px 69 0.240225 3 Cl py
70 0.203007 3 Cl pz 68 0.117182 3 Cl px
72 0.033171 3 Cl py 73 0.028020 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.519953D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.147975 3 Cl px 67 -0.417809 3 Cl pz
68 0.311052 3 Cl px 66 -0.206837 3 Cl py
70 -0.113206 3 Cl pz 69 -0.056043 3 Cl py
71 0.041411 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.519882D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.893864 3 Cl pz 66 0.840198 3 Cl py
70 -0.242195 3 Cl pz 69 0.227659 3 Cl py
65 -0.173943 3 Cl px 68 -0.047130 3 Cl px
73 -0.032256 3 Cl pz 72 0.030334 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.711493D-01
MO Center= 1.8D-01, 3.1D-01, 2.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.474544 3 Cl s 35 0.305366 2 C s
62 -0.278224 3 Cl s 64 0.162239 3 Cl s
61 -0.144405 3 Cl s 6 0.134625 1 C s
31 -0.106028 2 C s 80 0.103321 3 Cl s
101 0.099401 4 C s 60 0.073598 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.475619D-01
MO Center= -3.4D-01, 3.8D-02, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.434887 3 Cl s 6 -0.291407 1 C s
62 -0.254008 3 Cl s 35 -0.202079 2 C s
64 0.179297 3 Cl s 101 -0.134119 4 C s
61 -0.132081 3 Cl s 2 0.103751 1 C s
10 -0.091818 1 C s 80 0.082767 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.670141D-01
MO Center= -3.6D-01, -8.0D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.313505 4 C s 6 0.295698 1 C s
105 -0.172398 4 C s 35 -0.139952 2 C s
97 0.116824 4 C s 63 0.113429 3 Cl s
10 0.112003 1 C s 2 -0.103586 1 C s
36 -0.094286 2 C px 37 0.078301 2 C py
Vector 12 Occ=1.000000D+00 E=-6.570725D-01
MO Center= 5.0D-02, -7.2D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.293610 2 C s 101 -0.242216 4 C s
63 -0.156820 3 Cl s 105 -0.145444 4 C s
6 -0.130440 1 C s 39 0.118138 2 C s
176 0.115423 10 H s 64 -0.104965 3 Cl s
43 -0.103538 2 C s 175 0.099965 10 H s
Vector 13 Occ=1.000000D+00 E=-5.419951D-01
MO Center= -3.7D-01, -2.6D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.221834 2 C pz 9 0.157082 1 C pz
42 0.151947 2 C pz 75 -0.150306 3 Cl py
34 0.143101 2 C pz 43 -0.136086 2 C s
176 -0.133501 10 H s 5 0.108080 1 C pz
64 -0.104081 3 Cl s 175 -0.104284 10 H s
Vector 14 Occ=1.000000D+00 E=-5.296734D-01
MO Center= -1.2D-02, -6.4D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.174159 6 H s 102 0.172905 4 C px
8 0.137020 1 C py 75 -0.132283 3 Cl py
37 0.126940 2 C py 98 0.126942 4 C px
64 -0.126147 3 Cl s 135 0.117798 6 H s
146 0.116923 7 H s 76 -0.113060 3 Cl pz
Vector 15 Occ=1.000000D+00 E=-5.073269D-01
MO Center= -4.4D-01, -7.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.171411 4 C py 36 0.158580 2 C px
74 0.159169 3 Cl px 126 -0.156152 5 H s
8 -0.142477 1 C py 166 0.142386 9 H s
7 -0.130143 1 C px 37 -0.122560 2 C py
99 0.122873 4 C py 125 -0.109140 5 H s
Vector 16 Occ=1.000000D+00 E=-4.515617D-01
MO Center= -7.0D-01, -5.0D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.191205 1 C pz 156 0.185690 8 H s
36 0.155136 2 C px 76 -0.150789 3 Cl pz
7 -0.141977 1 C px 13 0.140798 1 C pz
155 0.136368 8 H s 5 0.130779 1 C pz
40 0.122264 2 C px 43 0.108293 2 C s
Vector 17 Occ=1.000000D+00 E=-4.358238D-01
MO Center= -7.1D-01, -1.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.210755 1 C py 76 0.193402 3 Cl pz
37 -0.175130 2 C py 146 0.174991 7 H s
12 0.168175 1 C py 4 0.145626 1 C py
166 -0.135221 9 H s 145 0.127437 7 H s
67 -0.123604 3 Cl pz 41 -0.122582 2 C py
Vector 18 Occ=1.000000D+00 E=-4.316554D-01
MO Center= -2.9D-01, -3.0D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.240971 3 Cl py 66 -0.154468 3 Cl py
9 0.151634 1 C pz 38 -0.137388 2 C pz
102 0.132439 4 C px 136 0.127269 6 H s
13 0.125734 1 C pz 76 0.125812 3 Cl pz
43 0.121789 2 C s 78 0.118215 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.609678D-01
MO Center= 4.1D-01, 7.9D-01, 3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.491810 3 Cl px 77 0.346386 3 Cl px
65 -0.301524 3 Cl px 71 0.229691 3 Cl px
75 -0.202205 3 Cl py 78 -0.147198 3 Cl py
66 0.123779 3 Cl py 7 0.103787 1 C px
36 -0.098455 2 C px 72 -0.094263 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.589814D-01
MO Center= 4.9D-01, 7.7D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.414993 3 Cl pz 75 -0.300130 3 Cl py
79 0.291408 3 Cl pz 67 -0.253767 3 Cl pz
78 -0.204014 3 Cl py 73 0.193285 3 Cl pz
66 0.183910 3 Cl py 72 -0.140108 3 Cl py
176 0.134172 10 H s 74 -0.122711 3 Cl px
Vector 21 Occ=0.000000D+00 E=-4.654282D-02
MO Center= 3.6D-01, -1.5D+00, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.354765 2 C s 80 -1.393833 3 Cl s
14 -0.971316 1 C s 46 0.676604 2 C pz
112 0.398799 4 C pz 105 0.372169 4 C s
108 0.361072 4 C pz 39 -0.349523 2 C s
82 0.325185 3 Cl py 178 0.299807 10 H s
Vector 22 Occ=0.000000D+00 E=-2.248863D-03
MO Center= -6.4D-01, -1.3D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.679559 1 C s 43 -3.110271 2 C s
109 2.261461 4 C s 178 -1.490118 10 H s
168 -1.419897 9 H s 80 1.229181 3 Cl s
46 -1.201579 2 C pz 128 -0.975525 5 H s
44 0.748155 2 C px 148 -0.688512 7 H s
Vector 23 Occ=0.000000D+00 E= 1.944090D-02
MO Center= -2.1D-01, -1.1D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.098077 1 C s 148 -2.373172 7 H s
138 2.317988 6 H s 109 -1.928453 4 C s
80 -1.343788 3 Cl s 128 1.263376 5 H s
168 -1.045464 9 H s 110 -0.917528 4 C px
43 0.824913 2 C s 44 0.685436 2 C px
Vector 24 Occ=0.000000D+00 E= 2.033285D-02
MO Center= -6.9D-01, -8.3D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.149810 2 C s 14 -4.978783 1 C s
178 -3.483640 10 H s 109 -1.846074 4 C s
128 1.765845 5 H s 168 1.533678 9 H s
158 1.165101 8 H s 46 -1.122649 2 C pz
138 -0.859052 6 H s 110 0.796932 4 C px
Vector 25 Occ=0.000000D+00 E= 3.021601D-02
MO Center= -9.8D-01, -7.6D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.213897 2 C s 138 2.961758 6 H s
14 -2.898399 1 C s 128 -2.366238 5 H s
158 2.324071 8 H s 168 -1.972835 9 H s
148 1.881007 7 H s 109 -1.739915 4 C s
110 -1.394789 4 C px 178 -1.170833 10 H s
Vector 26 Occ=0.000000D+00 E= 4.281946D-02
MO Center= -2.4D-01, 2.0D-01, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.760932 2 C s 109 -5.092880 4 C s
80 -4.374999 3 Cl s 158 -2.923499 8 H s
14 -2.715368 1 C s 148 1.680942 7 H s
168 1.637376 9 H s 46 1.555325 2 C pz
138 1.554575 6 H s 82 1.432232 3 Cl py
Vector 27 Occ=0.000000D+00 E= 4.999573D-02
MO Center= -5.8D-01, -1.7D-01, 3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.897125 4 C s 43 -5.744371 2 C s
148 -4.535266 7 H s 128 -3.197655 5 H s
168 2.858518 9 H s 80 -2.696806 3 Cl s
45 2.579301 2 C py 110 -2.418647 4 C px
158 2.307218 8 H s 16 1.931493 1 C py
Vector 28 Occ=0.000000D+00 E= 5.159688D-02
MO Center= 3.5D-02, -6.7D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.050717 6 H s 128 -4.026263 5 H s
14 -3.660769 1 C s 168 3.423044 9 H s
43 2.663888 2 C s 110 -2.111018 4 C px
80 1.774803 3 Cl s 148 -1.315584 7 H s
111 -1.308841 4 C py 16 1.282364 1 C py
Vector 29 Occ=0.000000D+00 E= 7.422994D-02
MO Center= -6.1D-01, -5.7D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.212989 2 C s 109 -10.384011 4 C s
14 -9.394114 1 C s 46 4.129345 2 C pz
15 -4.037945 1 C px 111 -3.436345 4 C py
178 3.323456 10 H s 45 -2.621144 2 C py
168 -2.365898 9 H s 44 -2.095815 2 C px
Vector 30 Occ=0.000000D+00 E= 8.506924D-02
MO Center= -1.3D-01, -3.6D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.519799 2 C s 14 -5.216898 1 C s
109 -4.128364 4 C s 45 -3.741157 2 C py
111 -2.304698 4 C py 16 2.009805 1 C py
128 -1.688568 5 H s 158 1.674777 8 H s
17 -1.306220 1 C pz 80 1.210930 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.912575D-02
MO Center= -3.0D-02, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.086233 2 C s 109 -7.195049 4 C s
14 -3.548352 1 C s 80 -2.851569 3 Cl s
158 2.424267 8 H s 111 -2.231710 4 C py
46 2.018623 2 C pz 17 -2.002465 1 C pz
178 1.515343 10 H s 112 1.269560 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.080403D-01
MO Center= -2.5D-01, -1.2D+00, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.163136 2 C s 109 -11.248030 4 C s
14 -11.075565 1 C s 44 -5.561140 2 C px
128 4.896593 5 H s 45 -3.214780 2 C py
15 -3.136911 1 C px 80 2.796131 3 Cl s
110 2.019133 4 C px 46 -1.826867 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.120222D-01
MO Center= 3.9D-02, -2.3D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.891819 2 C s 109 -10.754266 4 C s
14 -6.183914 1 C s 45 -4.481049 2 C py
80 -4.127434 3 Cl s 168 3.714474 9 H s
111 -3.221538 4 C py 46 2.758426 2 C pz
138 -2.650346 6 H s 158 -2.546728 8 H s
Vector 34 Occ=0.000000D+00 E= 1.154525D-01
MO Center= -2.0D-01, 3.0D-02, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.477532 1 C s 109 -12.184994 4 C s
44 7.242111 2 C px 15 5.883327 1 C px
43 -5.279654 2 C s 111 -3.716630 4 C py
45 -3.426041 2 C py 168 2.981110 9 H s
128 -2.083503 5 H s 81 -1.730207 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.201278D-01
MO Center= 4.5D-01, 1.7D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.917277 4 C s 14 10.305619 1 C s
43 -8.698954 2 C s 44 7.309900 2 C px
45 -3.420290 2 C py 15 2.992046 1 C px
80 2.688413 3 Cl s 110 -1.851114 4 C px
39 1.761525 2 C s 82 -1.705088 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.265795D-01
MO Center= 1.2D-02, 4.0D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.552966 1 C s 109 -13.775565 4 C s
44 6.423018 2 C px 46 6.247193 2 C pz
45 -4.748300 2 C py 15 4.464468 1 C px
111 -4.367759 4 C py 17 -3.792719 1 C pz
158 3.445240 8 H s 80 -2.860861 3 Cl s
Vector 37 Occ=0.000000D+00 E= 1.313526D-01
MO Center= -1.3D-01, -8.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.709375 2 C s 80 -11.861189 3 Cl s
46 6.888148 2 C pz 14 -5.444551 1 C s
45 5.164425 2 C py 109 -4.050998 4 C s
83 2.642393 3 Cl pz 17 -2.498209 1 C pz
128 1.892091 5 H s 112 -1.658258 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.359385D-01
MO Center= -7.3D-01, -2.5D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.736045 1 C s 44 6.472105 2 C px
178 -4.967476 10 H s 46 -4.520796 2 C pz
109 -4.528055 4 C s 111 -2.877684 4 C py
148 -2.198231 7 H s 158 -2.099350 8 H s
168 -1.909467 9 H s 43 1.725959 2 C s
Vector 39 Occ=0.000000D+00 E= 1.498359D-01
MO Center= -7.0D-01, -2.4D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.555133 1 C s 43 -10.568924 2 C s
178 6.410063 10 H s 46 4.467018 2 C pz
109 -4.171082 4 C s 158 -3.843171 8 H s
168 -3.216518 9 H s 44 2.636480 2 C px
80 -1.916237 3 Cl s 16 -1.541199 1 C py
Vector 40 Occ=0.000000D+00 E= 1.532342D-01
MO Center= -3.3D-01, 4.3D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.462327 2 C s 109 -16.566585 4 C s
80 -6.388480 3 Cl s 44 4.276018 2 C px
148 3.757972 7 H s 168 -3.534494 9 H s
16 -3.106237 1 C py 45 -2.670162 2 C py
82 2.651599 3 Cl py 178 -2.629359 10 H s
Vector 41 Occ=0.000000D+00 E= 1.586655D-01
MO Center= 4.6D-01, -7.3D-01, -6.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.121762 1 C s 43 -11.188534 2 C s
138 -8.397092 6 H s 110 7.508430 4 C px
15 6.966608 1 C px 148 5.655322 7 H s
17 4.355720 1 C pz 46 -4.042012 2 C pz
16 -3.654502 1 C py 80 3.056237 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.649658D-01
MO Center= 3.9D-01, -9.4D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.911788 2 C s 14 -15.519323 1 C s
109 -12.283675 4 C s 128 -8.764246 5 H s
111 -8.427325 4 C py 138 6.857466 6 H s
80 -4.974821 3 Cl s 110 -4.845283 4 C px
168 3.527844 9 H s 46 3.339259 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.809163D-01
MO Center= -4.6D-01, -1.5D+00, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.653282 2 C s 109 -18.876970 4 C s
80 -9.118565 3 Cl s 110 6.207951 4 C px
128 5.699519 5 H s 14 -5.565120 1 C s
158 -5.187203 8 H s 17 3.829307 1 C pz
148 3.806289 7 H s 45 -3.073110 2 C py
Vector 44 Occ=0.000000D+00 E= 1.852614D-01
MO Center= -9.2D-01, -1.9D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.125495 2 C s 109 -20.223374 4 C s
14 -11.046455 1 C s 45 -7.456668 2 C py
80 7.324847 3 Cl s 168 -6.669328 9 H s
148 5.270400 7 H s 110 5.199317 4 C px
16 -4.691582 1 C py 44 -3.381852 2 C px
Vector 45 Occ=0.000000D+00 E= 2.139071D-01
MO Center= -1.2D+00, -9.9D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.216580 2 C s 14 -7.871185 1 C s
109 -7.158289 4 C s 80 -4.449157 3 Cl s
105 -3.355989 4 C s 15 -3.039546 1 C px
158 -2.525062 8 H s 127 2.203797 5 H s
168 2.020411 9 H s 167 -1.960861 9 H s
Vector 46 Occ=0.000000D+00 E= 2.245009D-01
MO Center= -6.2D-01, -3.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.715062 2 C s 109 -27.500527 4 C s
14 -24.680380 1 C s 80 -10.372957 3 Cl s
46 9.421263 2 C pz 44 -6.048239 2 C px
45 -5.825036 2 C py 15 -5.408501 1 C px
110 4.476507 4 C px 178 4.217660 10 H s
Vector 47 Occ=0.000000D+00 E= 2.420169D-01
MO Center= -2.2D-01, -2.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.275437 3 Cl s 43 -12.290588 2 C s
14 7.457080 1 C s 45 -7.183457 2 C py
109 -7.170478 4 C s 46 -5.580907 2 C pz
105 4.168463 4 C s 82 -3.881252 3 Cl py
111 -3.825515 4 C py 16 -3.050404 1 C py
Vector 48 Occ=0.000000D+00 E= 2.569171D-01
MO Center= -1.9D-01, -2.6D-01, -3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.701698 2 C s 14 -10.093763 1 C s
80 -9.974168 3 Cl s 177 -4.314417 10 H s
109 -2.848883 4 C s 15 -2.812676 1 C px
82 2.502733 3 Cl py 110 2.397815 4 C px
39 -2.248178 2 C s 42 -2.087176 2 C pz
Vector 49 Occ=0.000000D+00 E= 2.695408D-01
MO Center= 7.5D-02, -7.1D-01, -2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.639158 2 C s 14 -14.020143 1 C s
109 -10.325995 4 C s 80 -5.285852 3 Cl s
110 -5.201006 4 C px 111 -4.920886 4 C py
10 -4.871182 1 C s 44 4.482150 2 C px
138 4.087517 6 H s 128 -3.660256 5 H s
Vector 50 Occ=0.000000D+00 E= 2.980819D-01
MO Center= -9.7D-01, -4.2D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.780797 1 C s 39 -6.722410 2 C s
10 6.585414 1 C s 109 -6.298233 4 C s
43 -6.029184 2 C s 157 -4.686761 8 H s
147 -3.869165 7 H s 167 -3.803591 9 H s
46 3.720822 2 C pz 44 3.265936 2 C px
Vector 51 Occ=0.000000D+00 E= 3.071313D-01
MO Center= -1.9D-01, -8.5D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.310739 4 C s 110 -6.422643 4 C px
45 5.023147 2 C py 10 4.676476 1 C s
127 -4.017950 5 H s 138 3.965175 6 H s
14 3.443139 1 C s 147 -3.316407 7 H s
137 3.161645 6 H s 112 -3.091746 4 C pz
Vector 52 Occ=0.000000D+00 E= 3.380529D-01
MO Center= -2.2D-01, -5.4D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.359829 2 C s 109 -28.323505 4 C s
80 -16.066352 3 Cl s 110 6.644543 4 C px
177 -6.618873 10 H s 39 6.128744 2 C s
14 -5.280471 1 C s 105 -4.252214 4 C s
157 -4.199989 8 H s 178 -3.987009 10 H s
Vector 53 Occ=0.000000D+00 E= 4.151680D-01
MO Center= -6.7D-01, 1.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.695910 1 C s 105 -4.941605 4 C s
6 -2.756685 1 C s 167 -2.463712 9 H s
109 2.283453 4 C s 39 2.254843 2 C s
16 -1.978432 1 C py 27 -1.570160 1 C dyy
29 -1.518064 1 C dzz 11 1.499647 1 C px
Vector 54 Occ=0.000000D+00 E= 4.235050D-01
MO Center= -1.6D-01, 4.1D-01, -1.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.013029 2 C s 14 -8.545956 1 C s
109 -7.368511 4 C s 80 -3.797344 3 Cl s
64 3.688386 3 Cl s 105 -3.662156 4 C s
10 -2.663727 1 C s 39 -2.275677 2 C s
82 1.933577 3 Cl py 45 -1.551288 2 C py
Vector 55 Occ=0.000000D+00 E= 4.358406D-01
MO Center= -1.1D-02, -2.0D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.604582 2 C s 105 -9.395617 4 C s
109 -8.167931 4 C s 14 -4.742210 1 C s
46 4.595545 2 C pz 80 -4.127083 3 Cl s
45 -3.484574 2 C py 101 3.378017 4 C s
110 2.852652 4 C px 44 -2.629071 2 C px
Vector 56 Occ=0.000000D+00 E= 4.410304D-01
MO Center= -1.3D-01, -3.9D-01, 7.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.144453 4 C s 43 -5.467678 2 C s
111 5.116498 4 C py 128 4.533701 5 H s
10 4.302067 1 C s 110 3.505016 4 C px
44 -3.380750 2 C px 138 -2.960091 6 H s
127 2.577143 5 H s 137 -2.381587 6 H s
Vector 57 Occ=0.000000D+00 E= 4.725410D-01
MO Center= -1.6D-01, 2.7D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.860711 4 C s 105 3.833099 4 C s
46 2.500923 2 C pz 14 -2.477861 1 C s
10 -2.386665 1 C s 158 2.298011 8 H s
43 -2.209665 2 C s 17 -2.075795 1 C pz
177 1.716751 10 H s 16 -1.603447 1 C py
Vector 58 Occ=0.000000D+00 E= 4.873631D-01
MO Center= 3.4D-01, 7.4D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.865819 2 C s 14 -11.462393 1 C s
39 7.941233 2 C s 80 -7.103919 3 Cl s
105 -6.405027 4 C s 10 -5.931357 1 C s
109 -3.161425 4 C s 44 -2.913257 2 C px
46 2.798551 2 C pz 78 2.623696 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.893708D-01
MO Center= 2.1D-01, -2.3D-01, -2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.266970 4 C s 43 -6.335310 2 C s
105 -4.571844 4 C s 45 3.881285 2 C py
14 -3.083482 1 C s 44 -2.513122 2 C px
128 -2.406102 5 H s 39 1.660644 2 C s
127 -1.461252 5 H s 46 -1.450957 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.989812D-01
MO Center= 2.7D-01, -3.6D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.909896 4 C s 105 -4.999838 4 C s
39 -3.616678 2 C s 138 -3.293045 6 H s
10 3.216333 1 C s 101 1.979594 4 C s
110 1.969261 4 C px 46 1.917439 2 C pz
137 -1.650855 6 H s 77 -1.324722 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.075762D-01
MO Center= 1.1D-01, -7.9D-02, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.485483 2 C s 39 -12.659630 2 C s
14 -11.327764 1 C s 10 8.077543 1 C s
109 -6.892843 4 C s 46 5.303945 2 C pz
105 4.277051 4 C s 35 3.723482 2 C s
44 -3.266380 2 C px 177 2.512831 10 H s
Vector 62 Occ=0.000000D+00 E= 5.162343D-01
MO Center= -6.1D-01, 1.0D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.843481 1 C s 14 -6.285274 1 C s
109 5.605243 4 C s 46 -3.821038 2 C pz
44 -2.936744 2 C px 43 -2.873089 2 C s
6 -2.782698 1 C s 40 2.536504 2 C px
17 2.470187 1 C pz 80 2.399627 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.307127D-01
MO Center= 2.2D-01, -3.4D-01, 8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.240546 2 C s 43 -6.013483 2 C s
41 -2.684031 2 C py 128 2.150796 5 H s
44 -2.011138 2 C px 80 1.974984 3 Cl s
178 1.913456 10 H s 16 -1.821178 1 C py
107 -1.809165 4 C py 110 1.804217 4 C px
Vector 64 Occ=0.000000D+00 E= 5.553127D-01
MO Center= -8.1D-02, -1.4D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.283611 2 C s 14 -8.749612 1 C s
39 -6.423416 2 C s 105 -5.449695 4 C s
109 -4.481332 4 C s 64 -3.578102 3 Cl s
10 -3.010642 1 C s 15 -2.245359 1 C px
35 1.974990 2 C s 137 1.805349 6 H s
Vector 65 Occ=0.000000D+00 E= 5.618452D-01
MO Center= 1.4D-01, -8.2D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.904369 2 C s 39 9.838227 2 C s
105 -8.805694 4 C s 80 -7.053930 3 Cl s
14 -6.298232 1 C s 109 -4.280764 4 C s
10 -3.730694 1 C s 177 -3.480634 10 H s
35 -2.788412 2 C s 101 2.658705 4 C s
Vector 66 Occ=0.000000D+00 E= 5.732787D-01
MO Center= -7.7D-01, -3.1D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.086340 1 C s 43 -6.373924 2 C s
109 4.911748 4 C s 80 -4.076824 3 Cl s
14 3.932464 1 C s 64 3.724902 3 Cl s
110 -3.093839 4 C px 6 -3.019382 1 C s
44 2.681290 2 C px 158 2.315190 8 H s
Vector 67 Occ=0.000000D+00 E= 5.824994D-01
MO Center= -6.1D-01, -5.5D-01, -6.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.073181 2 C s 39 7.567703 2 C s
10 -6.796051 1 C s 109 -4.529329 4 C s
80 -2.904716 3 Cl s 148 -2.131451 7 H s
35 -2.025106 2 C s 177 -2.029893 10 H s
6 1.946925 1 C s 46 1.860819 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.877225D-01
MO Center= -7.9D-01, -6.4D-01, -5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.692592 2 C s 105 -3.798029 4 C s
109 2.832933 4 C s 10 -2.812211 1 C s
177 -2.655953 10 H s 157 2.261708 8 H s
12 -2.246919 1 C py 13 -1.986811 1 C pz
167 -1.983605 9 H s 168 1.918541 9 H s
Vector 69 Occ=0.000000D+00 E= 5.997181D-01
MO Center= -1.0D+00, -6.5D-01, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.302006 2 C s 109 -7.283072 4 C s
39 5.273691 2 C s 11 -3.847762 1 C px
105 -3.141307 4 C s 80 -3.098069 3 Cl s
14 -2.960819 1 C s 40 -2.934927 2 C px
168 2.645507 9 H s 111 -2.441346 4 C py
Vector 70 Occ=0.000000D+00 E= 6.046355D-01
MO Center= -2.6D-01, -5.9D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.550947 2 C s 10 4.929507 1 C s
39 -4.749615 2 C s 109 -4.355321 4 C s
105 -3.375192 4 C s 44 -2.700137 2 C px
46 2.462597 2 C pz 14 -2.437472 1 C s
178 2.277248 10 H s 12 -2.149296 1 C py
Vector 71 Occ=0.000000D+00 E= 6.122877D-01
MO Center= -3.5D-01, -7.0D-01, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.128631 2 C s 39 9.688634 2 C s
14 -6.156421 1 C s 105 -5.344528 4 C s
177 -3.282632 10 H s 80 -3.155253 3 Cl s
35 -2.480576 2 C s 10 -2.341050 1 C s
13 1.998010 1 C pz 158 1.964467 8 H s
Vector 72 Occ=0.000000D+00 E= 6.287746D-01
MO Center= 2.0D-01, -2.6D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.868392 2 C s 64 -6.822838 3 Cl s
109 -5.549527 4 C s 10 4.449969 1 C s
14 -3.570128 1 C s 80 3.396268 3 Cl s
63 2.498111 3 Cl s 177 -2.221073 10 H s
45 -1.984812 2 C py 111 -1.917911 4 C py
Vector 73 Occ=0.000000D+00 E= 6.354653D-01
MO Center= 1.2D-01, -5.9D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.025398 2 C s 109 -7.655363 4 C s
64 -6.348449 3 Cl s 14 -5.275288 1 C s
39 3.912308 2 C s 80 3.317804 3 Cl s
177 -3.040848 10 H s 107 -2.595019 4 C py
127 -2.462442 5 H s 10 -2.421897 1 C s
Vector 74 Occ=0.000000D+00 E= 6.516738D-01
MO Center= 1.7D-01, -1.2D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.515258 2 C s 109 -11.196724 4 C s
39 7.995222 2 C s 110 5.141428 4 C px
137 -4.415224 6 H s 64 -4.017581 3 Cl s
127 4.034709 5 H s 106 3.815000 4 C px
45 -3.489485 2 C py 14 -2.944610 1 C s
Vector 75 Occ=0.000000D+00 E= 6.751650D-01
MO Center= -4.9D-02, -6.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.929043 1 C s 105 8.567752 4 C s
109 -7.453908 4 C s 39 -7.241860 2 C s
43 -6.837869 2 C s 80 6.568941 3 Cl s
64 -4.560614 3 Cl s 41 4.026618 2 C py
45 -3.959710 2 C py 107 3.592992 4 C py
Vector 76 Occ=0.000000D+00 E= 6.931637D-01
MO Center= -8.1D-01, -4.2D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.526336 1 C s 39 9.940382 2 C s
105 -7.568124 4 C s 80 -5.519497 3 Cl s
10 4.960482 1 C s 157 -4.820548 8 H s
147 -3.949794 7 H s 167 -3.079452 9 H s
41 -2.922992 2 C py 107 -2.709887 4 C py
Vector 77 Occ=0.000000D+00 E= 7.334663D-01
MO Center= -3.2D-01, -3.6D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.977303 2 C s 109 -16.149758 4 C s
39 -16.040472 2 C s 80 -9.576103 3 Cl s
14 -7.733841 1 C s 10 7.389698 1 C s
35 5.023749 2 C s 177 -3.532352 10 H s
46 3.409426 2 C pz 105 3.173995 4 C s
Vector 78 Occ=0.000000D+00 E= 7.455714D-01
MO Center= 6.3D-02, -3.7D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.986478 1 C s 43 -6.321731 2 C s
64 -5.186101 3 Cl s 80 4.924049 3 Cl s
40 3.771934 2 C px 14 -3.667339 1 C s
109 3.592130 4 C s 11 2.561341 1 C px
6 -2.206102 1 C s 110 -2.216078 4 C px
Vector 79 Occ=0.000000D+00 E= 7.790402D-01
MO Center= 3.1D-02, -2.3D-01, -6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.779048 2 C s 105 -3.298787 4 C s
107 -2.711117 4 C py 43 -2.296304 2 C s
12 1.947612 1 C py 106 -1.922161 4 C px
109 1.916218 4 C s 64 -1.815876 3 Cl s
126 -1.730885 5 H s 128 1.678378 5 H s
Vector 80 Occ=0.000000D+00 E= 8.022279D-01
MO Center= -4.6D-01, 1.4D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.443568 2 C s 14 -12.184569 1 C s
39 -11.247134 2 C s 10 9.358911 1 C s
80 -4.521909 3 Cl s 11 3.093567 1 C px
35 2.879085 2 C s 64 2.742708 3 Cl s
15 -2.674807 1 C px 40 2.596501 2 C px
Vector 81 Occ=0.000000D+00 E= 8.512965D-01
MO Center= -3.3D-01, -6.2D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.355719 2 C s 109 -7.719353 4 C s
39 -4.705648 2 C s 105 3.355838 4 C s
64 3.266424 3 Cl s 80 -3.001955 3 Cl s
14 -2.671608 1 C s 10 -1.894635 1 C s
42 -1.891334 2 C pz 40 -1.678336 2 C px
Vector 82 Occ=0.000000D+00 E= 8.904389D-01
MO Center= -8.1D-03, -7.9D-02, 6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.010689 2 C s 64 6.980061 3 Cl s
39 -5.252312 2 C s 80 -3.260467 3 Cl s
109 -3.082820 4 C s 63 -2.584800 3 Cl s
10 -1.709425 1 C s 90 -1.581700 3 Cl dxx
95 -1.567007 3 Cl dzz 78 -1.502685 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.111422D-01
MO Center= -4.1D-01, -5.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.982940 2 C s 109 -3.645129 4 C s
64 -2.512204 3 Cl s 41 1.856458 2 C py
42 -1.786321 2 C pz 105 1.745117 4 C s
110 1.749840 4 C px 14 -1.331942 1 C s
176 -1.219144 10 H s 80 -1.183632 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.444419D-01
MO Center= -8.4D-02, -1.2D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.799337 2 C s 40 -2.576979 2 C px
109 -2.322577 4 C s 106 2.159058 4 C px
80 -1.615303 3 Cl s 107 1.567491 4 C py
136 -1.501643 6 H s 138 1.200858 6 H s
110 -1.173274 4 C px 111 -1.082199 4 C py
Vector 85 Occ=0.000000D+00 E= 9.853638D-01
MO Center= -4.5D-02, -1.1D+00, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.412908 2 C s 43 -3.032512 2 C s
64 -2.821497 3 Cl s 10 -2.088448 1 C s
80 1.680116 3 Cl s 14 1.626626 1 C s
41 -1.165928 2 C py 109 -1.124221 4 C s
63 1.011137 3 Cl s 101 -0.980516 4 C s
Vector 86 Occ=0.000000D+00 E= 9.915528D-01
MO Center= -2.7D-01, -7.4D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.432783 2 C s 109 -4.286270 4 C s
39 4.046622 2 C s 64 -2.473461 3 Cl s
42 2.031170 2 C pz 10 -1.977108 1 C s
40 -1.981251 2 C px 11 -1.738625 1 C px
80 -1.463578 3 Cl s 111 -1.277773 4 C py
Vector 87 Occ=0.000000D+00 E= 1.046785D+00
MO Center= -5.0D-01, -3.5D-01, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.380513 3 Cl s 43 3.825698 2 C s
10 -3.662580 1 C s 42 -2.623163 2 C pz
6 1.958945 1 C s 109 -1.744953 4 C s
80 -1.495456 3 Cl s 105 -1.457153 4 C s
41 -1.406332 2 C py 63 -1.339106 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.054798D+00
MO Center= 8.6D-02, -8.7D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.175247 2 C s 42 4.542437 2 C pz
64 -3.876859 3 Cl s 10 -2.818549 1 C s
35 -2.340200 2 C s 13 -1.939585 1 C pz
107 -1.947541 4 C py 176 1.729286 10 H s
128 1.570421 5 H s 58 -1.509803 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.096408D+00
MO Center= -6.8D-01, -2.8D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.470048 2 C s 105 -5.298749 4 C s
109 -4.654976 4 C s 14 -3.571345 1 C s
80 -3.150692 3 Cl s 46 2.938492 2 C pz
39 1.853168 2 C s 101 1.701515 4 C s
107 -1.622575 4 C py 12 -1.595549 1 C py
Vector 90 Occ=0.000000D+00 E= 1.129557D+00
MO Center= -3.6D-01, -8.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.713607 1 C s 43 -4.554795 2 C s
64 3.994544 3 Cl s 40 -2.399288 2 C px
44 2.048605 2 C px 80 -1.326077 3 Cl s
63 -1.311346 3 Cl s 15 1.182833 1 C px
123 -1.124650 4 C dyz 13 1.084346 1 C pz
Vector 91 Occ=0.000000D+00 E= 1.152444D+00
MO Center= -5.4D-01, -4.9D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.961550 2 C s 41 4.990111 2 C py
109 -4.090197 4 C s 12 -2.986634 1 C py
42 -2.541004 2 C pz 64 -2.373873 3 Cl s
45 -1.991489 2 C py 101 1.602820 4 C s
39 -1.556368 2 C s 119 1.504315 4 C dxx
Vector 92 Occ=0.000000D+00 E= 1.167416D+00
MO Center= -6.6D-01, -7.3D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.532204 4 C s 39 -3.989050 2 C s
13 3.560778 1 C pz 42 -3.119321 2 C pz
101 -2.843091 4 C s 109 -2.223484 4 C s
119 -2.134657 4 C dxx 124 -1.963856 4 C dzz
156 -1.767341 8 H s 107 1.649196 4 C py
Vector 93 Occ=0.000000D+00 E= 1.191762D+00
MO Center= -1.1D+00, -3.1D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.081914 2 C s 39 5.860974 2 C s
10 -5.521403 1 C s 109 -4.285967 4 C s
14 -4.189277 1 C s 64 -3.813354 3 Cl s
105 -3.751215 4 C s 46 3.175036 2 C pz
80 -3.175094 3 Cl s 6 2.465984 1 C s
Vector 94 Occ=0.000000D+00 E= 1.224054D+00
MO Center= -6.2D-01, -6.3D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.496724 1 C s 43 -3.954308 2 C s
109 2.812663 4 C s 14 2.758153 1 C s
41 -2.067231 2 C py 12 1.899210 1 C py
42 -1.898452 2 C pz 6 -1.845352 1 C s
29 -1.789088 1 C dzz 11 1.463061 1 C px
Vector 95 Occ=0.000000D+00 E= 1.251188D+00
MO Center= -1.9D-01, -8.4D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.249955 2 C s 105 -8.169295 4 C s
14 -5.047900 1 C s 10 3.988943 1 C s
109 -3.643413 4 C s 101 3.480580 4 C s
107 -3.007390 4 C py 46 2.814971 2 C pz
124 2.313771 4 C dzz 80 -2.151781 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.257322D+00
MO Center= -3.8D-01, -5.7D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.370588 2 C s 105 -5.897293 4 C s
10 4.067945 1 C s 64 -3.560726 3 Cl s
101 3.318610 4 C s 124 2.525430 4 C dzz
119 2.128778 4 C dxx 122 1.946692 4 C dyy
109 -1.927393 4 C s 13 1.772768 1 C pz
Vector 97 Occ=0.000000D+00 E= 1.291079D+00
MO Center= -6.7D-01, -7.4D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.574203 2 C s 10 -10.044369 1 C s
109 -7.099583 4 C s 39 5.786556 2 C s
105 -5.612618 4 C s 14 -4.910834 1 C s
80 -4.357601 3 Cl s 11 -4.107034 1 C px
27 2.868423 1 C dyy 6 2.710150 1 C s
Vector 98 Occ=0.000000D+00 E= 1.302906D+00
MO Center= -2.7D-01, -6.8D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.887768 2 C s 43 -4.717024 2 C s
109 3.960340 4 C s 10 3.216298 1 C s
40 2.723722 2 C px 105 -2.686900 4 C s
11 2.462755 1 C px 64 -2.421175 3 Cl s
110 -2.415325 4 C px 107 -2.089117 4 C py
Vector 99 Occ=0.000000D+00 E= 1.324711D+00
MO Center= -6.6D-01, -6.2D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.648761 4 C s 39 -7.308988 2 C s
109 -6.716050 4 C s 10 -4.268799 1 C s
41 4.207031 2 C py 107 2.913317 4 C py
45 -2.511027 2 C py 40 -2.395470 2 C px
106 -2.183466 4 C px 12 1.787416 1 C py
Vector 100 Occ=0.000000D+00 E= 1.357063D+00
MO Center= -7.3D-01, -3.7D-01, -5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.953179 2 C s 40 -4.695176 2 C px
6 -3.290870 1 C s 24 -2.938147 1 C dxx
58 -2.123407 2 C dzz 27 -2.084167 1 C dyy
44 2.027776 2 C px 105 -1.986602 4 C s
176 1.629524 10 H s 106 1.473497 4 C px
Vector 101 Occ=0.000000D+00 E= 1.371995D+00
MO Center= -4.5D-01, -4.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.670546 2 C s 43 -2.616643 2 C s
64 -2.318390 3 Cl s 119 -2.326478 4 C dxx
6 -1.976106 1 C s 24 -1.929134 1 C dxx
136 1.915347 6 H s 146 1.906694 7 H s
57 -1.850490 2 C dyz 28 1.811377 1 C dyz
Vector 102 Occ=0.000000D+00 E= 1.394030D+00
MO Center= -5.0D-01, -5.9D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.725593 1 C s 11 2.286115 1 C px
10 -1.962250 1 C s 53 -1.946432 2 C dxx
105 -1.941202 4 C s 35 -1.792600 2 C s
101 1.652446 4 C s 123 -1.617562 4 C dyz
136 -1.504311 6 H s 24 1.493696 1 C dxx
Vector 103 Occ=0.000000D+00 E= 1.434650D+00
MO Center= -3.2D-01, -9.4D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.109659 2 C s 10 -5.005835 1 C s
43 4.029747 2 C s 101 3.104130 4 C s
105 -3.057895 4 C s 122 2.844924 4 C dyy
80 -2.398246 3 Cl s 56 -2.326402 2 C dyy
120 -2.320533 4 C dxy 177 -2.164222 10 H s
Vector 104 Occ=0.000000D+00 E= 1.461796D+00
MO Center= -5.4D-01, -2.7D-01, -6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.481159 2 C s 105 -3.162041 4 C s
10 -3.115702 1 C s 35 -2.714815 2 C s
56 -2.307209 2 C dyy 57 2.186658 2 C dyz
147 2.036749 7 H s 58 -1.858602 2 C dzz
43 1.829406 2 C s 40 -1.736541 2 C px
Vector 105 Occ=0.000000D+00 E= 1.472211D+00
MO Center= -1.9D-01, -6.8D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.032535 2 C s 10 -6.882896 1 C s
109 -5.152611 4 C s 39 4.229454 2 C s
29 3.680333 1 C dzz 6 3.641465 1 C s
14 -3.294848 1 C s 177 -3.128774 10 H s
24 2.727404 1 C dxx 80 -2.739127 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.485944D+00
MO Center= -1.4D+00, -4.5D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.972977 8 H s 13 -2.786447 1 C pz
29 -2.566639 1 C dzz 10 2.526843 1 C s
14 -2.301478 1 C s 176 -2.286030 10 H s
157 2.236332 8 H s 164 -2.156105 8 H pz
9 -1.897481 1 C pz 42 -1.821976 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.505332D+00
MO Center= -3.6D-02, -9.9D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.947387 2 C s 39 -8.416735 2 C s
10 6.391780 1 C s 14 -4.593996 1 C s
35 3.694706 2 C s 126 -3.193869 5 H s
58 3.026686 2 C dzz 6 -2.876213 1 C s
56 2.872136 2 C dyy 120 2.625773 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.525110D+00
MO Center= -4.1D-01, -8.8D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.863411 1 C s 105 5.547862 4 C s
39 -4.886103 2 C s 43 -3.820728 2 C s
10 -3.776481 1 C s 166 -3.304029 9 H s
6 2.574918 1 C s 27 2.151495 1 C dyy
12 -1.999871 1 C py 40 -1.860059 2 C px
Vector 109 Occ=0.000000D+00 E= 1.550208D+00
MO Center= -2.7D-01, -9.3D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.007337 1 C s 105 4.078112 4 C s
166 3.629423 9 H s 6 -3.097372 1 C s
25 -2.777496 1 C dxy 27 -2.563738 1 C dyy
39 -2.429669 2 C s 24 -2.304557 1 C dxx
29 -2.152487 1 C dzz 107 -1.929200 4 C py
Vector 110 Occ=0.000000D+00 E= 1.569013D+00
MO Center= 1.7D-01, -6.6D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.651186 2 C s 109 -8.917059 4 C s
105 7.967245 4 C s 122 -4.357889 4 C dyy
39 -4.301714 2 C s 35 3.924595 2 C s
176 -3.758597 10 H s 58 3.633983 2 C dzz
10 3.189712 1 C s 126 2.995272 5 H s
Vector 111 Occ=0.000000D+00 E= 1.594258D+00
MO Center= -5.3D-01, -6.4D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.516989 2 C s 109 -6.372156 4 C s
39 -4.740985 2 C s 10 4.591473 1 C s
105 -4.510369 4 C s 80 -4.071485 3 Cl s
14 -3.587844 1 C s 35 3.344375 2 C s
176 -2.854337 10 H s 58 2.679418 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.619192D+00
MO Center= -4.6D-01, -5.6D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.179165 2 C s 10 -7.478154 1 C s
43 -5.614234 2 C s 105 -3.837689 4 C s
109 3.593550 4 C s 56 -3.360916 2 C dyy
35 -3.295903 2 C s 58 -3.282893 2 C dzz
54 -2.669893 2 C dxy 25 -2.125023 1 C dxy
Vector 113 Occ=0.000000D+00 E= 1.636042D+00
MO Center= -1.2D+00, -3.5D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.098219 2 C s 14 8.185650 1 C s
105 -5.811552 4 C s 43 -4.619876 2 C s
35 -4.212537 2 C s 58 -3.483541 2 C dzz
55 2.971545 2 C dxz 11 -2.858780 1 C px
53 -2.742894 2 C dxx 56 -2.738482 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.692788D+00
MO Center= -7.2D-01, -8.3D-01, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.853082 2 C s 14 5.450743 1 C s
10 -5.403006 1 C s 6 5.228729 1 C s
27 4.022706 1 C dyy 146 -3.707579 7 H s
109 -3.606717 4 C s 136 3.068083 6 H s
29 2.949528 1 C dzz 64 -2.781824 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.765071D+00
MO Center= -1.4D-01, -6.9D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.696869 3 Cl s 101 -3.908164 4 C s
136 3.782773 6 H s 126 3.744870 5 H s
119 -3.356336 4 C dxx 39 -3.002602 2 C s
122 -2.851985 4 C dyy 53 2.724203 2 C dxx
120 -2.532196 4 C dxy 55 2.492873 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.812651D+00
MO Center= 5.4D-01, 8.6D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.731043 3 Cl s 80 -6.911404 3 Cl s
39 -6.248880 2 C s 95 -4.932809 3 Cl dzz
90 -4.858677 3 Cl dxx 93 -4.830350 3 Cl dyy
43 4.143955 2 C s 35 2.562429 2 C s
58 1.934842 2 C dzz 63 -1.880886 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.358574D+00
MO Center= 4.2D-01, 8.9D-01, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.084856 2 C s 14 2.004838 1 C s
74 1.957019 3 Cl px 71 -1.740368 3 Cl px
10 -1.361613 1 C s 77 -1.162532 3 Cl px
109 -1.048707 4 C s 44 0.696570 2 C px
75 -0.697767 3 Cl py 65 0.677098 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.368948D+00
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.841757 2 C s 109 -2.277782 4 C s
76 1.783843 3 Cl pz 73 -1.594223 3 Cl pz
39 -1.544487 2 C s 75 -1.294321 3 Cl py
72 1.142621 3 Cl py 79 -1.080247 3 Cl pz
80 -1.082049 3 Cl s 78 0.772223 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448003D+00
MO Center= 4.9D-01, 8.8D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.254630 2 C s 39 3.069745 2 C s
14 -2.564380 1 C s 109 -1.977606 4 C s
10 -1.944874 1 C s 105 -1.413596 4 C s
46 1.196194 2 C pz 85 0.968601 3 Cl dxy
80 -0.857265 3 Cl s 6 0.725744 1 C s
Vector 120 Occ=0.000000D+00 E= 2.475699D+00
MO Center= 5.2D-01, 8.8D-01, 4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.584813 2 C s 105 -2.322562 4 C s
80 -1.828418 3 Cl s 109 -1.421934 4 C s
10 1.169708 1 C s 41 -1.032030 2 C py
86 -1.024640 3 Cl dxz 46 0.948804 2 C pz
39 0.940900 2 C s 88 0.817312 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.513577D+00
MO Center= 5.3D-01, 8.7D-01, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.375309 2 C s 14 -2.137586 1 C s
80 -2.028142 3 Cl s 75 -1.627249 3 Cl py
42 -1.431942 2 C pz 72 1.160699 3 Cl py
76 -1.054566 3 Cl pz 86 1.012809 3 Cl dxz
10 -0.839851 1 C s 45 0.806677 2 C py
Vector 122 Occ=0.000000D+00 E= 2.541315D+00
MO Center= 5.1D-02, 6.9D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.375072 8 H s 40 -1.231091 2 C px
39 1.173064 2 C s 10 -1.087336 1 C s
14 0.956862 1 C s 85 0.932362 3 Cl dxy
88 -0.847244 3 Cl dyz 166 -0.823149 9 H s
91 -0.817804 3 Cl dxy 42 0.806855 2 C pz
Vector 123 Occ=0.000000D+00 E= 2.592643D+00
MO Center= 5.0D-01, 7.3D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.490778 2 C s 105 -1.424416 4 C s
41 -1.129472 2 C py 43 -1.086024 2 C s
95 1.044966 3 Cl dzz 64 -0.991713 3 Cl s
14 0.978796 1 C s 42 0.978989 2 C pz
56 -0.830653 2 C dyy 89 -0.803193 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.670540D+00
MO Center= -9.6D-01, -1.3D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.684300 2 C s 39 -3.631353 2 C s
109 -3.300825 4 C s 14 -2.926190 1 C s
146 -2.668017 7 H s 176 2.362294 10 H s
13 -2.002327 1 C pz 156 1.795336 8 H s
166 -1.738146 9 H s 105 1.359279 4 C s
Vector 125 Occ=0.000000D+00 E= 2.743117D+00
MO Center= -4.8D-01, -4.4D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.009330 9 H s 136 -2.751740 6 H s
109 -2.703376 4 C s 14 1.758344 1 C s
12 1.559420 1 C py 39 -1.433128 2 C s
42 -1.245199 2 C pz 146 -1.250981 7 H s
168 -1.177816 9 H s 176 -1.116699 10 H s
Vector 126 Occ=0.000000D+00 E= 2.752607D+00
MO Center= 2.9D-01, -4.4D-01, -3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.613380 2 C s 64 -4.673439 3 Cl s
109 -4.675289 4 C s 39 2.905868 2 C s
126 -2.837769 5 H s 136 -2.084785 6 H s
101 2.059177 4 C s 41 1.627357 2 C py
45 -1.468591 2 C py 14 -1.417718 1 C s
Vector 127 Occ=0.000000D+00 E= 2.814993D+00
MO Center= 3.6D-02, -6.0D-01, -7.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.961113 3 Cl s 126 -3.433824 5 H s
101 2.021842 4 C s 136 -1.638380 6 H s
39 -1.535832 2 C s 119 1.261759 4 C dxx
63 -1.231113 3 Cl s 122 1.219674 4 C dyy
166 -1.119338 9 H s 133 -1.102001 5 H py
Vector 128 Occ=0.000000D+00 E= 2.859493D+00
MO Center= -4.7D-02, -7.0D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.429325 2 C s 14 -2.962689 1 C s
176 2.526937 10 H s 39 -2.320038 2 C s
10 2.198164 1 C s 156 -2.092029 8 H s
146 -1.789788 7 H s 109 -1.271897 4 C s
64 1.117165 3 Cl s 104 0.975854 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.894865D+00
MO Center= 2.6D-02, -9.9D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.930983 5 H s 136 -2.903068 6 H s
106 2.529940 4 C px 146 2.527473 7 H s
14 1.981773 1 C s 43 -1.934006 2 C s
110 -1.872687 4 C px 109 1.534983 4 C s
138 1.369846 6 H s 12 -1.329762 1 C py
Vector 130 Occ=0.000000D+00 E= 2.952211D+00
MO Center= -3.3D-01, -6.9D-01, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.424899 1 C s 43 -3.350581 2 C s
166 2.880611 9 H s 136 2.411618 6 H s
10 -2.212190 1 C s 176 2.103311 10 H s
101 -1.429022 4 C s 109 1.367139 4 C s
122 -1.181419 4 C dyy 42 1.110962 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.989235D+00
MO Center= -5.7D-02, -7.2D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.106708 10 H s 156 -2.569000 8 H s
43 2.282831 2 C s 35 -1.636801 2 C s
136 -1.432474 6 H s 14 -1.380184 1 C s
53 -1.334641 2 C dxx 101 1.219206 4 C s
6 1.117091 1 C s 184 1.084142 10 H pz
Vector 132 Occ=0.000000D+00 E= 3.043561D+00
MO Center= -4.8D-01, -6.1D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759796 1 C s 156 -2.705915 8 H s
166 -1.851563 9 H s 126 1.378529 5 H s
146 -0.997131 7 H s 122 -0.991819 4 C dyy
6 0.974620 1 C s 14 -0.954104 1 C s
136 0.932404 6 H s 164 0.936416 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.159702D+00
MO Center= -5.6D-01, -5.7D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.441877 7 H s 10 -1.874450 1 C s
136 1.574964 6 H s 12 -1.104493 1 C py
105 -1.077032 4 C s 80 -1.005028 3 Cl s
25 0.730617 1 C dxy 126 0.732335 5 H s
101 -0.724157 4 C s 145 -0.673470 7 H s
Vector 134 Occ=0.000000D+00 E= 3.211736D+00
MO Center= -1.4D+00, -4.5D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.432851 2 C s 156 1.842697 8 H s
166 -1.766329 9 H s 13 -1.367509 1 C pz
109 -1.352862 4 C s 26 1.281580 1 C dxz
146 -1.030890 7 H s 176 0.993480 10 H s
17 0.976670 1 C pz 20 -0.851437 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.241224D+00
MO Center= -5.5D-01, -4.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.844241 5 H s 166 1.655840 9 H s
103 1.032091 4 C py 122 -1.025706 4 C dyy
25 -1.010812 1 C dxy 109 -0.925644 4 C s
10 -0.844191 1 C s 101 -0.819847 4 C s
177 0.795705 10 H s 19 0.783175 1 C dxy
Vector 136 Occ=0.000000D+00 E= 3.296426D+00
MO Center= -1.2D-02, -1.0D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.984478 2 C s 109 -2.436593 4 C s
64 -1.168717 3 Cl s 176 0.845222 10 H s
123 0.825730 4 C dyz 146 -0.822396 7 H s
42 0.815145 2 C pz 115 -0.791045 4 C dxz
117 -0.789769 4 C dyz 156 -0.756201 8 H s
Vector 137 Occ=0.000000D+00 E= 3.361566D+00
MO Center= 2.1D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.160128 2 C s 10 2.881613 1 C s
109 2.279803 4 C s 14 1.724608 1 C s
120 -1.525296 4 C dxy 39 -1.486925 2 C s
40 1.301207 2 C px 127 -1.140423 5 H s
41 1.068048 2 C py 176 -1.010357 10 H s
Vector 138 Occ=0.000000D+00 E= 3.422500D+00
MO Center= -8.2D-02, -9.8D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.656920 1 C s 40 1.646100 2 C px
11 1.586845 1 C px 109 1.520441 4 C s
39 -1.378546 2 C s 105 -1.231348 4 C s
43 -1.113377 2 C s 176 -0.934438 10 H s
137 -0.864587 6 H s 156 -0.848144 8 H s
Vector 139 Occ=0.000000D+00 E= 3.436467D+00
MO Center= 4.2D-02, -9.5D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.145505 2 C s 105 -1.825063 4 C s
10 -1.690424 1 C s 64 1.283438 3 Cl s
42 -1.243276 2 C pz 156 1.126956 8 H s
177 -1.117591 10 H s 53 1.062100 2 C dxx
146 1.061764 7 H s 11 -1.001501 1 C px
Vector 140 Occ=0.000000D+00 E= 3.471605D+00
MO Center= 9.9D-02, -7.3D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.259928 2 C s 105 -3.345490 4 C s
176 3.052478 10 H s 42 2.986293 2 C pz
38 2.060051 2 C pz 57 1.698148 2 C dyz
35 -1.685993 2 C s 58 -1.653395 2 C dzz
101 1.591966 4 C s 43 -1.411658 2 C s
Vector 141 Occ=0.000000D+00 E= 3.478438D+00
MO Center= -5.7D-01, -5.7D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.057624 2 C s 40 -2.182978 2 C px
10 -2.077783 1 C s 43 -1.908462 2 C s
136 1.682249 6 H s 14 1.630791 1 C s
41 -1.585587 2 C py 11 -1.554575 1 C px
126 1.522039 5 H s 105 -1.140951 4 C s
Vector 142 Occ=0.000000D+00 E= 3.495461D+00
MO Center= -6.9D-01, -5.2D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.562264 1 C s 105 -3.255869 4 C s
109 2.944577 4 C s 11 2.790056 1 C px
6 -2.427951 1 C s 41 -2.408273 2 C py
40 2.213843 2 C px 146 1.954361 7 H s
27 -1.940074 1 C dyy 7 1.726651 1 C px
Vector 143 Occ=0.000000D+00 E= 3.521275D+00
MO Center= -4.9D-01, -8.0D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.114498 2 C s 14 -1.661651 1 C s
57 1.278114 2 C dyz 28 -1.240681 1 C dyz
55 1.099642 2 C dxz 109 -1.094697 4 C s
26 1.037046 1 C dxz 39 0.877313 2 C s
80 -0.855064 3 Cl s 102 -0.850046 4 C px
Vector 144 Occ=0.000000D+00 E= 3.561659D+00
MO Center= -8.4D-01, -3.5D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.250582 2 C s 13 2.217050 1 C pz
109 -2.149020 4 C s 156 -1.871481 8 H s
40 -1.717384 2 C px 42 -1.602153 2 C pz
80 -1.606470 3 Cl s 166 1.605653 9 H s
9 1.468327 1 C pz 39 1.163303 2 C s
Vector 145 Occ=0.000000D+00 E= 3.567662D+00
MO Center= -9.6D-01, -5.1D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.694975 2 C s 43 -2.408645 2 C s
109 2.011624 4 C s 10 -1.712849 1 C s
42 1.618936 2 C pz 26 -1.519591 1 C dxz
12 1.505860 1 C py 166 1.457043 9 H s
9 1.270971 1 C pz 41 -1.256290 2 C py
Vector 146 Occ=0.000000D+00 E= 3.610480D+00
MO Center= -4.3D-01, -4.4D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -2.090166 1 C s 6 1.916207 1 C s
166 -1.888591 9 H s 146 -1.872370 7 H s
54 1.694846 2 C dxy 43 1.511045 2 C s
27 1.443812 1 C dyy 41 -1.391833 2 C py
9 -1.277331 1 C pz 25 1.283249 1 C dxy
Vector 147 Occ=0.000000D+00 E= 3.621595D+00
MO Center= -1.7D-01, -5.4D-01, -4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.084422 2 C s 166 -2.222519 9 H s
176 -2.065831 10 H s 109 -2.040411 4 C s
14 -1.955792 1 C s 6 1.942657 1 C s
58 1.614961 2 C dzz 55 1.543948 2 C dxz
27 1.252373 1 C dyy 156 -1.251617 8 H s
Vector 148 Occ=0.000000D+00 E= 3.662442D+00
MO Center= -8.0D-01, -4.2D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.720749 7 H s 156 -2.376066 8 H s
109 -1.964825 4 C s 9 1.927736 1 C pz
26 -1.815843 1 C dxz 126 -1.757588 5 H s
8 -1.716750 1 C py 39 -1.612437 2 C s
43 1.485890 2 C s 105 1.356284 4 C s
Vector 149 Occ=0.000000D+00 E= 3.679449D+00
MO Center= -3.4D-01, -4.5D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.390094 2 C s 156 -2.990818 8 H s
105 -2.718609 4 C s 54 -2.367592 2 C dxy
29 1.892327 1 C dzz 107 -1.861388 4 C py
6 1.798771 1 C s 41 -1.696705 2 C py
40 1.685135 2 C px 122 -1.594546 4 C dyy
Vector 150 Occ=0.000000D+00 E= 3.738311D+00
MO Center= -6.4D-01, -4.7D-01, -4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.159539 2 C s 166 3.142306 9 H s
28 -2.752694 1 C dyz 57 2.128209 2 C dyz
8 1.998389 1 C py 146 -1.907458 7 H s
12 1.704825 1 C py 126 1.695219 5 H s
103 1.504758 4 C py 14 -1.291998 1 C s
Vector 151 Occ=0.000000D+00 E= 3.789195D+00
MO Center= -7.8D-02, -7.5D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.811068 2 C s 126 -3.427235 5 H s
176 -3.139773 10 H s 109 -3.067327 4 C s
101 2.856033 4 C s 120 2.685737 4 C dxy
55 -2.587422 2 C dxz 58 2.446644 2 C dzz
35 2.346904 2 C s 39 -2.004241 2 C s
Vector 152 Occ=0.000000D+00 E= 3.807508D+00
MO Center= -1.2D+00, -5.9D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.412852 6 H s 119 -1.808139 4 C dxx
146 -1.756601 7 H s 43 -1.416298 2 C s
102 -1.401842 4 C px 109 1.361178 4 C s
8 1.185930 1 C py 156 -1.124875 8 H s
25 -1.052137 1 C dxy 10 1.038827 1 C s
Vector 153 Occ=0.000000D+00 E= 3.846089D+00
MO Center= -7.9D-01, -8.6D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.988896 2 C s 136 -3.388646 6 H s
109 -3.208848 4 C s 119 2.407501 4 C dxx
102 2.038621 4 C px 121 1.587990 4 C dxz
39 -1.415080 2 C s 101 1.388957 4 C s
14 -1.297314 1 C s 58 1.217044 2 C dzz
Vector 154 Occ=0.000000D+00 E= 3.931987D+00
MO Center= -7.4D-01, -6.8D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.821352 2 C s 14 -4.346449 1 C s
176 -1.567861 10 H s 11 1.244510 1 C px
105 -1.235051 4 C s 40 1.119656 2 C px
177 -1.085437 10 H s 55 -1.041801 2 C dxz
7 1.015379 1 C px 184 -0.968901 10 H pz
Vector 155 Occ=0.000000D+00 E= 3.956009D+00
MO Center= -2.6D-01, -1.1D+00, -3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.858316 2 C s 109 -1.992188 4 C s
39 1.600418 2 C s 14 -1.558600 1 C s
136 0.990249 6 H s 105 -0.971968 4 C s
25 -0.845916 1 C dxy 102 -0.842185 4 C px
80 -0.828996 3 Cl s 119 -0.741882 4 C dxx
Vector 156 Occ=0.000000D+00 E= 3.990295D+00
MO Center= 3.0D-01, -1.8D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.167456 2 C s 105 1.056680 4 C s
109 -0.985714 4 C s 131 -0.874940 5 H pz
134 0.754925 5 H pz 80 -0.719314 3 Cl s
108 -0.673926 4 C pz 11 -0.650589 1 C px
120 -0.652709 4 C dxy 64 -0.649351 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.013920D+00
MO Center= 9.0D-01, -1.7D+00, 3.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.390631 1 C s 43 1.338265 2 C s
80 -1.214391 3 Cl s 109 -1.005880 4 C s
141 -0.850596 6 H pz 144 0.760361 6 H pz
115 0.754928 4 C dxz 121 -0.667002 4 C dxz
44 0.587194 2 C px 10 -0.541543 1 C s
Vector 158 Occ=0.000000D+00 E= 4.039539D+00
MO Center= -1.0D+00, -4.5D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.083871 1 C s 43 -2.013053 2 C s
146 -1.333792 7 H s 11 -1.080569 1 C px
105 1.002756 4 C s 6 0.901024 1 C s
39 -0.857654 2 C s 7 -0.841499 1 C px
126 0.779485 5 H s 147 -0.767811 7 H s
Vector 159 Occ=0.000000D+00 E= 4.054587D+00
MO Center= -1.1D+00, -6.5D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.204173 2 C s 105 -1.508162 4 C s
109 -1.174790 4 C s 46 1.142025 2 C pz
120 1.080076 4 C dxy 80 -1.028603 3 Cl s
126 -1.010848 5 H s 55 -0.900659 2 C dxz
64 -0.867469 3 Cl s 107 -0.734802 4 C py
Vector 160 Occ=0.000000D+00 E= 4.093700D+00
MO Center= -1.7D-01, -5.0D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.477752 2 C s 105 -2.376390 4 C s
41 -1.898454 2 C py 35 -1.131062 2 C s
107 -1.135086 4 C py 14 1.113799 1 C s
58 -0.971804 2 C dzz 176 0.961871 10 H s
42 0.738937 2 C pz 140 -0.640208 6 H py
Vector 161 Occ=0.000000D+00 E= 4.114188D+00
MO Center= -5.6D-01, -3.5D-01, -8.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.215440 2 C pz 64 -1.184707 3 Cl s
40 1.152399 2 C px 136 -0.879148 6 H s
166 0.845465 9 H s 41 0.792916 2 C py
119 0.726647 4 C dxx 182 -0.725854 10 H px
102 0.717417 4 C px 179 0.708625 10 H px
Vector 162 Occ=0.000000D+00 E= 4.126993D+00
MO Center= -1.1D+00, -1.0D-01, -8.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.364817 1 C pz 10 0.963976 1 C s
182 -0.778432 10 H px 151 0.741648 7 H pz
154 -0.738951 7 H pz 40 0.698868 2 C px
157 -0.670692 8 H s 39 -0.653857 2 C s
179 0.642533 10 H px 41 -0.569649 2 C py
Vector 163 Occ=0.000000D+00 E= 4.136196D+00
MO Center= -7.4D-01, -8.1D-01, -5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.233948 2 C py 14 1.082260 1 C s
39 1.025235 2 C s 12 -0.835906 1 C py
101 0.725026 4 C s 183 -0.686670 10 H py
103 0.583536 4 C py 105 -0.582523 4 C s
171 0.584533 9 H pz 180 0.574729 10 H py
Vector 164 Occ=0.000000D+00 E= 4.197002D+00
MO Center= -2.9D-01, -1.1D+00, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.035338 2 C s 105 -1.420815 4 C s
14 -1.270345 1 C s 107 -1.245330 4 C py
10 -1.109827 1 C s 106 0.999111 4 C px
12 0.968317 1 C py 64 -0.805637 3 Cl s
40 -0.745565 2 C px 101 0.738395 4 C s
Vector 165 Occ=0.000000D+00 E= 4.231533D+00
MO Center= -5.5D-01, -7.9D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.342994 2 C s 39 4.456594 2 C s
105 -3.439040 4 C s 80 -2.560710 3 Cl s
109 -1.836138 4 C s 11 -1.199442 1 C px
103 1.197009 4 C py 177 -1.174130 10 H s
126 1.106111 5 H s 10 -1.043584 1 C s
Vector 166 Occ=0.000000D+00 E= 4.294422D+00
MO Center= -1.5D+00, -4.5D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.804400 2 C s 10 2.584479 1 C s
109 -1.483059 4 C s 11 1.317048 1 C px
64 -1.302977 3 Cl s 136 1.058375 6 H s
172 -0.989605 9 H px 40 -0.975145 2 C px
7 -0.970218 1 C px 156 -0.972733 8 H s
Vector 167 Occ=0.000000D+00 E= 4.544909D+00
MO Center= -1.5D-01, -6.5D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.041770 3 Cl s 63 2.651623 3 Cl s
43 2.282994 2 C s 80 -2.050926 3 Cl s
14 1.886122 1 C s 105 1.832888 4 C s
93 -1.684400 3 Cl dyy 95 -1.606599 3 Cl dzz
90 -1.569968 3 Cl dxx 126 -1.441649 5 H s
Vector 168 Occ=0.000000D+00 E= 4.608389D+00
MO Center= 3.8D-01, 7.6D-01, 3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.747653 3 Cl s 63 6.316513 3 Cl s
90 -4.088326 3 Cl dxx 95 -4.027775 3 Cl dzz
93 -3.974956 3 Cl dyy 62 -3.452821 3 Cl s
87 -3.022588 3 Cl dyy 89 -3.016347 3 Cl dzz
84 -2.996056 3 Cl dxx 80 -2.976759 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.804328D+00
MO Center= -1.5D-01, -1.0D+00, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.454061 2 C px 7 1.203679 1 C px
105 -1.086172 4 C s 103 -1.014930 4 C py
40 0.964386 2 C px 6 0.847041 1 C s
24 0.836502 1 C dxx 41 -0.831180 2 C py
37 -0.767217 2 C py 39 0.748413 2 C s
Vector 170 Occ=0.000000D+00 E= 4.903988D+00
MO Center= -1.7D-02, -5.1D-01, -7.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.992205 2 C s 14 -2.001026 1 C s
109 -1.960120 4 C s 177 -1.094521 10 H s
101 -1.070279 4 C s 38 0.992560 2 C pz
56 0.970822 2 C dyy 181 0.952082 10 H pz
80 -0.926405 3 Cl s 119 -0.903329 4 C dxx
Vector 171 Occ=0.000000D+00 E= 4.986837D+00
MO Center= -8.1D-02, -1.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.032809 6 H s 110 -0.982667 4 C px
102 0.948031 4 C px 127 -0.918827 5 H s
139 0.785885 6 H px 64 0.748554 3 Cl s
166 -0.710869 9 H s 22 0.704185 1 C dyz
80 -0.701617 3 Cl s 9 -0.606687 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.012273D+00
MO Center= -1.0D+00, -7.6D-01, -5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.323021 1 C py 146 -1.045252 7 H s
166 0.917128 9 H s 22 -0.877503 1 C dyz
54 0.847770 2 C dxy 19 -0.836467 1 C dxy
102 0.712117 4 C px 150 0.649333 7 H py
136 -0.619827 6 H s 109 -0.605505 4 C s
Vector 173 Occ=0.000000D+00 E= 5.024028D+00
MO Center= -1.5D+00, -3.5D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.666763 2 C s 109 -2.667666 4 C s
39 -1.484036 2 C s 9 -1.289987 1 C pz
14 -1.265461 1 C s 156 0.952413 8 H s
55 -0.945695 2 C dxz 126 -0.917229 5 H s
161 -0.868966 8 H pz 20 0.832904 1 C dxz
Vector 174 Occ=0.000000D+00 E= 8.738889D+00
MO Center= 2.4D-01, -8.9D-01, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.060949 2 C s 43 -5.605536 2 C s
101 5.042727 4 C s 35 4.117261 2 C s
105 3.599243 4 C s 14 2.430436 1 C s
50 -2.348649 2 C dyy 52 -2.321788 2 C dzz
47 -2.308007 2 C dxx 58 -2.292417 2 C dzz
Vector 175 Occ=0.000000D+00 E= 8.792974D+00
MO Center= -8.5D-01, -4.7D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.325932 1 C s 10 5.065285 1 C s
39 4.833796 2 C s 105 -3.728448 4 C s
35 3.028358 2 C s 18 -2.517019 1 C dxx
21 -2.496777 1 C dyy 23 -2.502602 1 C dzz
101 -2.242569 4 C s 27 -1.955109 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.822879D+00
MO Center= -4.2D-01, -7.5D-01, -3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.555919 1 C s 39 -5.154238 2 C s
105 4.861901 4 C s 6 3.804623 1 C s
101 3.815574 4 C s 35 -2.766054 2 C s
21 -2.029048 1 C dyy 23 -2.023772 1 C dzz
18 -1.967622 1 C dxx 113 -1.941263 4 C dxx
Vector 177 Occ=0.000000D+00 E= 1.440800D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.063319 3 Cl s 63 4.796630 3 Cl s
61 -3.154253 3 Cl s 84 -2.578967 3 Cl dxx
87 -2.582326 3 Cl dyy 89 -2.580326 3 Cl dzz
90 -2.008048 3 Cl dxx 95 -2.002353 3 Cl dzz
93 -1.989735 3 Cl dyy 80 -1.561756 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613873D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.883370 3 Cl pz 67 2.858955 3 Cl pz
73 -2.056612 3 Cl pz 43 1.612745 2 C s
69 -1.432897 3 Cl py 66 -1.420662 3 Cl py
68 -1.263383 3 Cl px 65 -1.252623 3 Cl px
76 1.130594 3 Cl pz 72 1.020664 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.618670D+01
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.923120 3 Cl px 65 2.899464 3 Cl px
71 -2.089923 3 Cl px 69 -1.817055 3 Cl py
66 -1.802444 3 Cl py 72 1.300724 3 Cl py
74 1.155033 3 Cl px 75 -0.727507 3 Cl py
109 -0.694938 4 C s 77 -0.549821 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.737118D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.664778 3 Cl py 69 2.657053 3 Cl py
43 -2.263700 2 C s 72 -2.094262 3 Cl py
67 1.940116 3 Cl pz 70 1.934243 3 Cl pz
75 1.602750 3 Cl py 39 1.529109 2 C s
73 -1.527972 3 Cl pz 65 1.404753 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.468043D+01
MO Center= 5.0D-01, -1.4D+00, -1.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.102887 4 C s 101 5.701613 4 C s
43 -5.287161 2 C s 97 -4.219646 4 C s
39 3.660867 2 C s 14 2.668029 1 C s
118 -2.571513 4 C dzz 116 -2.550697 4 C dyy
113 -2.534088 4 C dxx 124 -2.505198 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.495689D+01
MO Center= -1.3D+00, -3.1D-01, -4.6D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.514507 1 C s 6 5.534738 1 C s
2 -4.200819 1 C s 39 3.866508 2 C s
24 -2.586088 1 C dxx 18 -2.568735 1 C dxx
21 -2.541286 1 C dyy 23 -2.546174 1 C dzz
27 -2.466868 1 C dyy 29 -2.412397 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.535046D+01
MO Center= -1.8D-01, -3.8D-01, -4.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.542083 2 C s 10 -5.226547 1 C s
35 4.226307 2 C s 105 -4.144415 4 C s
31 -4.042968 2 C s 56 -3.056243 2 C dyy
58 -3.032871 2 C dzz 53 -3.010939 2 C dxx
52 -2.487581 2 C dzz 50 -2.468357 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214106D+02
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978694 3 Cl s 61 -1.764410 3 Cl s
59 -1.555376 3 Cl s 64 1.164284 3 Cl s
63 1.088961 3 Cl s 62 0.778926 3 Cl s
84 -0.619148 3 Cl dxx 87 -0.619838 3 Cl dyy
89 -0.619385 3 Cl dzz 90 -0.456117 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.942 0.943 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.988 0.993 0.990 0.991 0.994 0.988 0.989 0.990 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 25 26 27 28 29 30
overlap 0.890 0.987 0.832 0.831 0.978 0.931 0.816 0.779 0.985 0.954
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 34 35 36 38 37 40 39 41
overlap 0.861 0.733 0.863 0.825 0.949 0.789 0.925 0.513 0.884 0.715
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.574 0.960 0.932 0.962 0.991 0.975 0.970 0.964 0.991 0.881
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.893 0.974 0.985 0.987 0.955 0.956 0.980 0.979 0.969 0.964
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.907 0.989 0.906 0.843 0.850 0.832 0.804 0.889 0.926 0.925
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.962 0.953 0.969 0.963 0.947 0.955 0.981 0.984 0.993 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 0.991 0.994 0.994 0.983 0.833 0.829 0.987 0.975 0.996 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 96 95 97 98 99 100
overlap 0.987 0.986 0.999 0.988 0.878 0.869 0.996 0.993 0.994 0.976
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.975 0.995 0.996 0.987 0.970 0.984 0.970 0.948 0.940 0.967
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.955 0.995 0.998 0.997 0.998 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.964 0.955 0.997 0.960 0.980 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.981 0.996 0.983 0.929 0.894 0.885 0.948 0.679 0.739 0.727
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.815 0.917 0.943 0.827 0.811 0.977 0.975 0.940 0.939 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 0.988 0.979 0.982 0.972 0.969 0.719 0.714 0.986 0.978 0.957
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.972 0.936 0.929 0.926 0.937 0.999 0.983 0.994 0.971 0.973
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.873 0.860 0.962 0.908 0.874 0.894 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.10909610 y = 0.14665341 z = 0.08257904
moments of inertia (a.u.)
------------------
354.408005214619 -53.496032489138 -77.606560979136
-53.496032489138 281.418254305233 -86.086741690944
-77.606560979136 -86.086741690944 492.274121116139
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.328292 -0.629843 0.301551 -0.000000
1 0 1 0 -0.571925 1.086943 -1.658869 0.000000
1 0 0 1 -0.510163 -0.229107 -0.281055 0.000000
2 2 0 0 -23.943253 -77.642932 -75.733665 129.433344
2 1 1 0 -0.355798 -11.006471 -13.775060 24.425732
2 1 0 1 0.279116 -21.225971 -21.764835 43.269922
2 0 2 0 -24.542855 -96.426328 -87.221883 159.105356
2 0 1 1 0.131842 -21.788042 -21.908298 43.828183
2 0 0 2 -24.574729 -35.476136 -33.046203 43.947610
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.932634 -0.527504 -0.861729 0.008624 -0.003069 0.001680
2 C -0.058418 -0.506282 -0.962452 0.006129 0.019883 0.002528
3 Cl 1.118825 1.964213 1.004413 -0.004458 -0.009670 -0.003698
4 C 1.050360 -2.953874 -0.116780 -0.004353 0.001351 -0.000189
5 H 0.107406 -4.719388 -0.550359 0.001218 -0.003531 -0.000324
6 H 2.987291 -3.039309 0.548252 0.004055 -0.001352 0.001589
7 H -3.709274 1.282854 -1.496091 -0.002577 0.002950 -0.001404
8 H -3.631531 -0.885796 1.055209 -0.004675 -0.000784 0.003070
9 H -3.701621 -2.001622 -2.095985 -0.003782 -0.000991 -0.000976
10 H 0.571862 -0.102410 -2.890275 -0.000181 -0.004787 -0.002277
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 36.11 |
----------------------------------------
| WALL | 0.06 | 36.11 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -578.04415672 0.0D+00 0.01080 0.00246 0.00000 0.00000 256.5
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 1.52195 0.00250
2 Stretch 1 7 1.09515 0.00398
3 Stretch 1 8 1.09624 0.00455
4 Stretch 1 9 1.09576 0.00269
5 Stretch 2 3 1.78340 -0.01080
6 Stretch 2 4 1.49067 0.00376
7 Stretch 2 10 1.09437 0.00113
8 Stretch 4 5 1.08374 0.00255
9 Stretch 4 6 1.08465 0.00440
10 Bend 1 2 3 109.51555 -0.00038
11 Bend 1 2 4 112.11280 0.00012
12 Bend 1 2 10 109.79531 0.00045
13 Bend 2 1 7 110.96776 0.00004
14 Bend 2 1 8 111.76735 0.00211
15 Bend 2 1 9 110.82456 0.00171
16 Bend 2 4 5 120.28181 0.00139
17 Bend 2 4 6 120.36935 -0.00003
18 Bend 3 2 4 108.91930 -0.00070
19 Bend 3 2 10 107.12284 0.00153
20 Bend 4 2 10 109.24292 -0.00097
21 Bend 5 4 6 117.89541 -0.00136
22 Bend 7 1 8 107.95859 -0.00114
23 Bend 7 1 9 107.49800 -0.00118
24 Bend 8 1 9 107.64673 -0.00178
25 Torsion 1 2 4 5 35.79744 0.00054
26 Torsion 1 2 4 6 -158.24542 0.00036
27 Torsion 3 2 1 7 59.18907 0.00110
28 Torsion 3 2 1 8 -61.37949 0.00109
29 Torsion 3 2 1 9 178.54663 0.00076
30 Torsion 3 2 4 5 157.15955 -0.00033
31 Torsion 3 2 4 6 -36.88330 -0.00051
32 Torsion 4 2 1 7 -179.79214 0.00004
33 Torsion 4 2 1 8 59.63930 0.00003
34 Torsion 4 2 1 9 -60.43457 -0.00030
35 Torsion 5 4 2 10 -86.14164 0.00057
36 Torsion 6 4 2 10 79.81550 0.00039
37 Torsion 7 1 2 10 -58.16912 -0.00080
38 Torsion 8 1 2 10 -178.73767 -0.00081
39 Torsion 9 1 2 10 61.18845 -0.00114
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 256.7
Time prior to 1st pass: 256.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0447735869 -7.35D+02 1.82D-04 3.17D-04 279.3
1.65D-04 3.09D-04
d= 0,ls=0.0,diis 2 -578.0449629462 -1.89D-04 5.38D-05 3.16D-05 301.8
4.93D-05 2.93D-05
d= 0,ls=0.0,diis 3 -578.0449731231 -1.02D-05 1.54D-05 1.82D-05 324.4
1.27D-05 1.74D-05
d= 0,ls=0.0,diis 4 -578.0449813905 -8.27D-06 7.84D-06 3.46D-07 346.9
6.62D-06 3.43D-07
d= 0,ls=0.0,diis 5 -578.0449817035 -3.13D-07 3.09D-06 9.84D-08 369.5
2.51D-06 7.00D-08
Total DFT energy = -578.044981703490
One electron energy = -1104.702180628438
Coulomb energy = 416.174252375979
Exchange-Corr. energy = -46.671806219633
Nuclear repulsion energy = 157.154752768602
Numeric. integr. density = 40.999999273001
Total iterative time = 112.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026580D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061576D+01
MO Center= -3.5D-02, -2.7D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566534 2 C s 31 0.453232 2 C s
39 0.069014 2 C s 35 0.025761 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056425D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566443 4 C s 97 0.453583 4 C s
105 0.051281 4 C s 101 0.030686 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054674D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566368 1 C s 2 0.453580 1 C s
10 0.052635 1 C s 6 0.030785 1 C s
Vector 5 Occ=1.000000D+00 E=-9.800608D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615760 3 Cl s 61 0.498287 3 Cl s
60 -0.327492 3 Cl s 59 -0.121964 3 Cl s
64 0.025364 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.525771D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.926296 3 Cl py 67 0.710261 3 Cl pz
65 0.413043 3 Cl px 69 0.251114 3 Cl py
70 0.192545 3 Cl pz 68 0.111976 3 Cl px
72 0.034527 3 Cl py 73 0.026562 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.519077D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.811516 3 Cl py 67 -0.690469 3 Cl pz
65 -0.632396 3 Cl px 69 0.219887 3 Cl py
70 -0.187086 3 Cl pz 68 -0.171352 3 Cl px
72 0.029215 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.519016D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.982056 3 Cl px 67 -0.743796 3 Cl pz
68 0.266094 3 Cl px 70 -0.201533 3 Cl pz
66 0.132448 3 Cl py 69 0.035890 3 Cl py
71 0.035420 3 Cl px 73 -0.026855 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.732070D-01
MO Center= 1.6D-01, 2.0D-01, -1.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.448999 3 Cl s 35 0.305620 2 C s
62 -0.263288 3 Cl s 64 0.152479 3 Cl s
101 0.141644 4 C s 6 0.137181 1 C s
61 -0.136525 3 Cl s 31 -0.107460 2 C s
80 0.100193 3 Cl s 105 0.087813 4 C s
Vector 10 Occ=1.000000D+00 E=-8.573083D-01
MO Center= -6.8D-02, 7.3D-03, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.466882 3 Cl s 62 -0.273017 3 Cl s
6 -0.237083 1 C s 101 -0.208158 4 C s
64 0.190723 3 Cl s 35 -0.176133 2 C s
61 -0.142062 3 Cl s 105 -0.102615 4 C s
80 0.088893 3 Cl s 2 0.084811 1 C s
Vector 11 Occ=1.000000D+00 E=-7.923558D-01
MO Center= -4.6D-01, -8.6D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.348239 4 C s 6 0.325943 1 C s
105 -0.178544 4 C s 10 0.123064 1 C s
97 0.121762 4 C s 2 -0.114862 1 C s
36 -0.095374 2 C px 96 0.078715 4 C s
1 -0.074979 1 C s 135 -0.070291 6 H s
Vector 12 Occ=1.000000D+00 E=-6.725630D-01
MO Center= -7.7D-02, -5.4D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.333236 2 C s 101 -0.210515 4 C s
63 -0.174200 3 Cl s 6 -0.160902 1 C s
176 0.122099 10 H s 105 -0.119536 4 C s
175 0.110215 10 H s 64 -0.108191 3 Cl s
31 -0.102878 2 C s 62 0.103193 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.524461D-01
MO Center= -3.0D-01, -3.7D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.284301 2 C s 38 -0.212030 2 C pz
109 -0.154619 4 C s 42 -0.151965 2 C pz
9 -0.143393 1 C pz 34 -0.137506 2 C pz
176 0.131224 10 H s 75 0.126901 3 Cl py
103 -0.116404 4 C py 175 0.104319 10 H s
Vector 14 Occ=1.000000D+00 E=-5.411222D-01
MO Center= 1.1D-01, -8.1D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.195902 4 C px 136 0.160759 6 H s
75 -0.138545 3 Cl py 98 0.137130 4 C px
126 -0.122538 5 H s 64 -0.120817 3 Cl s
135 0.116466 6 H s 8 0.113657 1 C py
106 0.112969 4 C px 37 0.102928 2 C py
Vector 15 Occ=1.000000D+00 E=-5.126865D-01
MO Center= -4.8D-01, -6.9D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.183138 4 C py 74 0.157762 3 Cl px
8 -0.152342 1 C py 166 0.150459 9 H s
36 0.140746 2 C px 37 -0.137415 2 C py
126 -0.133834 5 H s 99 0.125482 4 C py
7 -0.119867 1 C px 165 0.107902 9 H s
Vector 16 Occ=1.000000D+00 E=-4.565257D-01
MO Center= -8.3D-01, -4.9D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.201071 1 C pz 156 0.192018 8 H s
36 0.165562 2 C px 7 -0.152127 1 C px
13 0.149660 1 C pz 155 0.141550 8 H s
5 0.137678 1 C pz 40 0.127163 2 C px
76 -0.120913 3 Cl pz 43 0.109664 2 C s
Vector 17 Occ=1.000000D+00 E=-4.421527D-01
MO Center= -8.5D-01, -2.8D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.216814 1 C py 146 0.199860 7 H s
12 0.173976 1 C py 4 0.149117 1 C py
145 0.149101 7 H s 37 -0.144718 2 C py
76 0.128409 3 Cl pz 102 -0.121519 4 C px
103 0.114472 4 C py 136 -0.108448 6 H s
Vector 18 Occ=1.000000D+00 E=-4.353523D-01
MO Center= -2.1D-01, -9.3D-02, -6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.273813 3 Cl py 76 0.196311 3 Cl pz
66 -0.175517 3 Cl py 9 0.137433 1 C pz
64 0.135205 3 Cl s 72 0.131158 3 Cl py
78 0.130555 3 Cl py 166 -0.129342 9 H s
67 -0.126279 3 Cl pz 38 -0.122972 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.636703D-01
MO Center= 4.5D-01, 7.9D-01, 3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.475266 3 Cl px 77 0.331230 3 Cl px
65 -0.291991 3 Cl px 75 -0.227585 3 Cl py
71 0.222339 3 Cl px 78 -0.167999 3 Cl py
66 0.139653 3 Cl py 72 -0.106673 3 Cl py
138 0.091781 6 H s 7 0.087253 1 C px
Vector 20 Occ=1.000000D+00 E=-3.614619D-01
MO Center= 5.1D-01, 8.4D-01, 3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.421244 3 Cl pz 79 0.293727 3 Cl pz
75 -0.271338 3 Cl py 67 -0.257846 3 Cl pz
43 -0.201146 2 C s 73 0.196332 3 Cl pz
74 -0.190582 3 Cl px 78 -0.184789 3 Cl py
66 0.166938 3 Cl py 77 -0.129703 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.829603D-01
MO Center= 4.5D-01, -1.3D+00, -8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.386278 4 C pz 104 0.355971 4 C pz
100 0.234671 4 C pz 106 -0.180237 4 C px
102 -0.151814 4 C px 176 0.142263 10 H s
177 0.142620 10 H s 105 0.122576 4 C s
75 0.114308 3 Cl py 43 -0.099474 2 C s
Vector 22 Occ=0.000000D+00 E=-4.000787D-03
MO Center= -8.1D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.221261 1 C s 109 4.086753 4 C s
43 -3.603847 2 C s 178 -1.823409 10 H s
128 -1.652026 5 H s 46 -1.312441 2 C pz
168 -1.263354 9 H s 80 1.027613 3 Cl s
148 -0.880797 7 H s 44 0.871820 2 C px
Vector 23 Occ=0.000000D+00 E= 1.527679D-02
MO Center= -2.3D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.695106 2 C s 109 -3.863738 4 C s
178 -3.575660 10 H s 14 -2.566613 1 C s
128 2.559185 5 H s 80 -1.359370 3 Cl s
158 1.256776 8 H s 148 -1.120294 7 H s
138 0.897097 6 H s 46 -0.792913 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.646163D-02
MO Center= -3.1D-01, -9.3D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.909455 1 C s 109 -2.830016 4 C s
138 2.759044 6 H s 178 2.153623 10 H s
43 -2.121699 2 C s 148 -1.948411 7 H s
168 -1.669952 9 H s 46 1.271778 2 C pz
158 -1.182762 8 H s 110 -1.003077 4 C px
Vector 25 Occ=0.000000D+00 E= 2.533292D-02
MO Center= -5.7D-01, -1.1D+00, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.659234 6 H s 128 -2.945083 5 H s
43 2.535940 2 C s 158 2.460250 8 H s
14 -2.208197 1 C s 168 -1.953158 9 H s
110 -1.934463 4 C px 148 1.605891 7 H s
109 -1.319599 4 C s 111 -1.176726 4 C py
Vector 26 Occ=0.000000D+00 E= 4.317930D-02
MO Center= -9.5D-01, 6.8D-02, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.278296 2 C s 80 -4.709999 3 Cl s
158 -3.845328 8 H s 109 -3.730250 4 C s
14 -3.350495 1 C s 168 2.205012 9 H s
148 2.191935 7 H s 46 1.695746 2 C pz
138 1.536002 6 H s 178 -1.539493 10 H s
Vector 27 Occ=0.000000D+00 E= 4.665659D-02
MO Center= -1.1D+00, -8.9D-01, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.655188 4 C s 43 -5.389849 2 C s
128 -5.021549 5 H s 148 -4.818451 7 H s
168 4.586124 9 H s 138 3.494176 6 H s
110 -3.369830 4 C px 16 2.412195 1 C py
45 2.080994 2 C py 112 -1.420781 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.770643D-02
MO Center= 4.9D-01, 6.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.598375 2 C s 109 -3.834159 4 C s
80 3.224715 3 Cl s 14 -3.205763 1 C s
138 2.352716 6 H s 45 -2.124914 2 C py
158 -1.876921 8 H s 178 -1.755802 10 H s
128 -1.724929 5 H s 82 -1.534347 3 Cl py
Vector 29 Occ=0.000000D+00 E= 7.287644D-02
MO Center= -6.6D-01, -5.6D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.759591 2 C s 109 -11.457647 4 C s
14 -10.666236 1 C s 46 4.770787 2 C pz
15 -4.379388 1 C px 178 3.617816 10 H s
111 -3.580937 4 C py 45 -2.886801 2 C py
80 -2.475970 3 Cl s 44 -2.449433 2 C px
Vector 30 Occ=0.000000D+00 E= 8.725505D-02
MO Center= -2.6D-01, -4.7D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.552385 2 C s 109 -8.237865 4 C s
45 -4.153756 2 C py 111 -3.240875 4 C py
14 -2.694595 1 C s 158 2.399137 8 H s
17 -1.851865 1 C pz 16 1.728798 1 C py
128 -1.588644 5 H s 80 1.301789 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.370983D-02
MO Center= -3.7D-01, -5.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.296472 2 C py 16 -1.976872 1 C py
43 1.727964 2 C s 80 -1.703563 3 Cl s
17 -1.448744 1 C pz 168 -1.365559 9 H s
158 1.158314 8 H s 111 -1.114419 4 C py
112 1.018260 4 C pz 128 -0.844856 5 H s
Vector 32 Occ=0.000000D+00 E= 1.095467D-01
MO Center= 2.6D-01, 3.5D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.343414 2 C s 14 -15.358248 1 C s
109 -11.821290 4 C s 15 -5.031480 1 C px
44 -4.322364 2 C px 80 -3.991395 3 Cl s
45 -3.242669 2 C py 110 2.938677 4 C px
128 2.612728 5 H s 82 2.290968 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.144639D-01
MO Center= 2.4D-01, -7.5D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.588643 4 C s 14 -10.720829 1 C s
44 -7.820046 2 C px 111 5.067588 4 C py
15 -4.698999 1 C px 45 4.361466 2 C py
43 -3.849309 2 C s 168 -3.540683 9 H s
128 3.330260 5 H s 46 -1.979588 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.205955D-01
MO Center= 4.0D-01, -2.0D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.498655 1 C s 44 7.767943 2 C px
109 -7.102760 4 C s 45 -3.191604 2 C py
158 -2.646575 8 H s 111 -2.419272 4 C py
43 -2.286886 2 C s 46 -2.165318 2 C pz
110 -2.137313 4 C px 112 1.894896 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.250586D-01
MO Center= -1.3D-02, 2.2D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.000614 1 C s 109 -11.223568 4 C s
44 7.489163 2 C px 46 6.022910 2 C pz
111 -4.603118 4 C py 17 -4.307893 1 C pz
15 4.167148 1 C px 80 -4.166925 3 Cl s
158 3.738443 8 H s 43 3.304112 2 C s
Vector 36 Occ=0.000000D+00 E= 1.316977D-01
MO Center= -1.3D+00, -1.3D+00, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.692305 1 C s 109 4.961125 4 C s
46 -4.743743 2 C pz 80 3.571528 3 Cl s
158 -3.396718 8 H s 168 -3.025325 9 H s
178 -2.705015 10 H s 128 -1.854621 5 H s
105 -1.585709 4 C s 17 1.560820 1 C pz
Vector 37 Occ=0.000000D+00 E= 1.325880D-01
MO Center= 9.7D-02, 5.9D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.917817 2 C s 80 -11.175589 3 Cl s
45 6.377759 2 C py 46 5.234189 2 C pz
83 3.215352 3 Cl pz 44 2.375099 2 C px
17 -1.984850 1 C pz 16 -1.931166 1 C py
14 -1.701625 1 C s 111 -1.672294 4 C py
Vector 38 Occ=0.000000D+00 E= 1.480820D-01
MO Center= -7.0D-01, 2.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.884220 1 C s 148 -4.730218 7 H s
109 -4.311263 4 C s 16 3.272995 1 C py
138 2.435065 6 H s 168 1.975491 9 H s
43 1.787800 2 C s 45 1.638296 2 C py
105 1.535061 4 C s 128 1.445818 5 H s
Vector 39 Occ=0.000000D+00 E= 1.523974D-01
MO Center= -5.1D-01, -2.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.915985 2 C s 14 -22.864632 1 C s
178 -6.763181 10 H s 15 -4.082177 1 C px
158 3.422484 8 H s 44 -2.812763 2 C px
109 -2.581053 4 C s 46 -2.466901 2 C pz
80 -2.292006 3 Cl s 138 1.932640 6 H s
Vector 40 Occ=0.000000D+00 E= 1.554687D-01
MO Center= 3.4D-01, -6.9D-01, -2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.176541 6 H s 14 5.182361 1 C s
110 -5.068634 4 C px 17 -4.587920 1 C pz
168 -4.589308 9 H s 148 -3.829006 7 H s
80 -3.106653 3 Cl s 109 -3.062570 4 C s
44 3.044241 2 C px 46 2.986836 2 C pz
Vector 41 Occ=0.000000D+00 E= 1.605243D-01
MO Center= -1.4D-01, -4.4D-01, 9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.647383 4 C s 14 -14.826312 1 C s
43 -13.722052 2 C s 44 -6.547130 2 C px
15 -5.613636 1 C px 110 -5.049518 4 C px
80 4.947722 3 Cl s 148 -4.909485 7 H s
111 3.813309 4 C py 16 3.521679 1 C py
Vector 42 Occ=0.000000D+00 E= 1.681943D-01
MO Center= 8.8D-01, -1.2D+00, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.777691 2 C s 14 -14.994235 1 C s
109 -11.423936 4 C s 128 -8.238266 5 H s
138 8.278499 6 H s 111 -7.282982 4 C py
110 -6.066029 4 C px 80 -4.479049 3 Cl s
46 3.970359 2 C pz 15 -2.725117 1 C px
Vector 43 Occ=0.000000D+00 E= 1.827013D-01
MO Center= -5.4D-01, -1.3D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.983647 2 C s 109 -10.633163 4 C s
110 5.058444 4 C px 158 -4.663008 8 H s
128 4.509904 5 H s 148 4.142818 7 H s
80 -3.971894 3 Cl s 138 -2.954252 6 H s
17 2.818894 1 C pz 45 -2.830168 2 C py
Vector 44 Occ=0.000000D+00 E= 1.899201D-01
MO Center= -8.9D-01, -4.3D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.531442 4 C s 43 -18.440126 2 C s
14 7.446683 1 C s 45 7.095962 2 C py
168 6.737492 9 H s 80 -6.478980 3 Cl s
110 -4.662177 4 C px 148 -4.379381 7 H s
16 3.970989 1 C py 128 -3.665013 5 H s
Vector 45 Occ=0.000000D+00 E= 2.114795D-01
MO Center= -1.2D+00, -9.8D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.164721 2 C s 109 -10.960463 4 C s
14 -10.002688 1 C s 80 -6.620695 3 Cl s
15 -3.393690 1 C px 105 -3.124634 4 C s
158 -2.478106 8 H s 127 2.333655 5 H s
44 -2.252001 2 C px 46 2.155282 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.255434D-01
MO Center= -5.3D-01, -4.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.635526 2 C s 109 -29.911881 4 C s
14 -24.671029 1 C s 46 10.011899 2 C pz
80 -9.233234 3 Cl s 45 -6.524116 2 C py
44 -5.522835 2 C px 15 -5.162167 1 C px
178 4.730519 10 H s 111 -4.214161 4 C py
Vector 47 Occ=0.000000D+00 E= 2.423197D-01
MO Center= -2.3D-01, -2.6D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.634053 3 Cl s 109 -9.398443 4 C s
45 -7.515755 2 C py 43 -6.901472 2 C s
14 6.456572 1 C s 46 -4.953981 2 C pz
111 -4.093649 4 C py 105 4.069021 4 C s
82 -3.531826 3 Cl py 16 -2.881139 1 C py
Vector 48 Occ=0.000000D+00 E= 2.537967D-01
MO Center= -2.4D-01, -1.9D-01, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.855759 2 C s 14 -13.114975 1 C s
80 -12.460521 3 Cl s 177 -3.858377 10 H s
15 -3.472640 1 C px 82 3.122389 3 Cl py
44 -2.644267 2 C px 45 2.643854 2 C py
138 -2.400350 6 H s 110 2.311751 4 C px
Vector 49 Occ=0.000000D+00 E= 2.690636D-01
MO Center= 6.1D-02, -7.6D-01, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.916047 2 C s 14 -10.751646 1 C s
109 -7.009574 4 C s 110 -6.208390 4 C px
44 4.927437 2 C px 111 -4.706477 4 C py
138 4.708591 6 H s 128 -4.510552 5 H s
10 -3.849639 1 C s 80 -3.557990 3 Cl s
Vector 50 Occ=0.000000D+00 E= 2.932002D-01
MO Center= -3.3D-01, -4.7D-01, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.213227 1 C s 43 -13.729963 2 C s
39 -6.345355 2 C s 10 4.475219 1 C s
109 -4.332624 4 C s 15 4.273521 1 C px
105 3.771559 4 C s 45 -3.742691 2 C py
157 -3.392240 8 H s 178 3.409123 10 H s
Vector 51 Occ=0.000000D+00 E= 3.065646D-01
MO Center= -7.1D-01, -7.5D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.042273 1 C s 43 -13.104404 2 C s
109 10.702580 4 C s 10 8.049515 1 C s
110 -6.581562 4 C px 147 -4.556989 7 H s
45 4.110391 2 C py 138 3.977743 6 H s
127 -3.944658 5 H s 148 -3.575692 7 H s
Vector 52 Occ=0.000000D+00 E= 3.423281D-01
MO Center= -3.8D-01, -4.0D-01, -6.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.352402 2 C s 109 -28.003506 4 C s
80 -17.786830 3 Cl s 177 -6.641027 10 H s
110 5.595531 4 C px 39 5.185427 2 C s
46 4.903106 2 C pz 157 -4.890642 8 H s
105 -4.262244 4 C s 111 -3.758206 4 C py
Vector 53 Occ=0.000000D+00 E= 4.157309D-01
MO Center= -6.4D-01, 1.4D-01, -9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.587604 1 C s 43 -5.922385 2 C s
105 -3.718207 4 C s 6 -2.746027 1 C s
109 2.496942 4 C s 80 2.393120 3 Cl s
167 -2.266542 9 H s 16 -2.098869 1 C py
39 1.885297 2 C s 168 -1.611824 9 H s
Vector 54 Occ=0.000000D+00 E= 4.244777D-01
MO Center= -1.7D-01, 4.3D-01, 4.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.219113 2 C s 14 -8.249803 1 C s
109 -7.448153 4 C s 64 3.828520 3 Cl s
80 -2.890596 3 Cl s 105 -2.826009 4 C s
39 -2.752286 2 C s 10 -1.985597 1 C s
82 1.690566 3 Cl py 78 -1.567118 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.359626D-01
MO Center= -2.7D-01, -2.7D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.350375 2 C s 109 -11.473592 4 C s
105 -8.052985 4 C s 80 -5.134820 3 Cl s
46 4.971368 2 C pz 14 -3.879005 1 C s
45 -3.648398 2 C py 101 2.936294 4 C s
157 -2.712250 8 H s 110 2.131296 4 C px
Vector 56 Occ=0.000000D+00 E= 4.371812D-01
MO Center= 1.4D-01, -3.8D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.960976 5 H s 111 -4.751313 4 C py
14 4.591737 1 C s 110 -4.229726 4 C px
44 4.049399 2 C px 10 -3.915416 1 C s
105 3.404292 4 C s 138 3.230717 6 H s
127 -2.778428 5 H s 109 -2.366461 4 C s
Vector 57 Occ=0.000000D+00 E= 4.695941D-01
MO Center= -1.7D-01, 1.7D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.288117 1 C s 109 3.517238 4 C s
46 -2.551660 2 C pz 43 2.348469 2 C s
14 2.067387 1 C s 158 -1.994124 8 H s
17 1.891761 1 C pz 105 -1.852575 4 C s
177 -1.670412 10 H s 147 -1.527411 7 H s
Vector 58 Occ=0.000000D+00 E= 4.875866D-01
MO Center= 3.2D-01, 6.4D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.109376 2 C s 14 -12.473737 1 C s
39 7.526394 2 C s 80 -7.227723 3 Cl s
105 -6.262010 4 C s 10 -5.971380 1 C s
109 -4.317488 4 C s 44 -3.236636 2 C px
46 2.947050 2 C pz 78 2.527278 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.900089D-01
MO Center= 2.6D-01, -1.4D-01, -8.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.465067 4 C s 43 -7.752264 2 C s
45 3.758494 2 C py 105 -2.857697 4 C s
14 -2.486647 1 C s 44 -2.459225 2 C px
128 -2.258159 5 H s 127 -1.845579 5 H s
10 1.404356 1 C s 46 -1.401518 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.980145D-01
MO Center= 1.6D-01, -4.4D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.464452 4 C s 39 -4.544238 2 C s
105 -3.670529 4 C s 10 3.264254 1 C s
138 -2.958145 6 H s 46 2.541833 2 C pz
43 2.102982 2 C s 80 -2.077480 3 Cl s
137 -1.976807 6 H s 110 1.786143 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093247D-01
MO Center= -9.3D-04, -2.8D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.759949 2 C s 39 -12.427273 2 C s
14 -11.229574 1 C s 10 9.510728 1 C s
105 5.821831 4 C s 109 -5.842300 4 C s
46 4.186755 2 C pz 35 3.535022 2 C s
80 -2.631347 3 Cl s 6 -2.608389 1 C s
Vector 62 Occ=0.000000D+00 E= 5.136492D-01
MO Center= -3.6D-01, 1.5D-01, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.160672 4 C s 10 7.634035 1 C s
43 -6.588836 2 C s 46 -5.207244 2 C pz
14 -4.590049 1 C s 80 3.545316 3 Cl s
17 2.537608 1 C pz 44 -2.446354 2 C px
40 2.328825 2 C px 6 -2.171980 1 C s
Vector 63 Occ=0.000000D+00 E= 5.218810D-01
MO Center= 3.0D-01, -1.6D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.098847 1 C s 109 4.859983 4 C s
43 -4.668235 2 C s 44 3.652367 2 C px
46 -2.684726 2 C pz 178 -2.648035 10 H s
41 2.531391 2 C py 105 2.311478 4 C s
10 -2.135254 1 C s 177 -2.133389 10 H s
Vector 64 Occ=0.000000D+00 E= 5.534511D-01
MO Center= -2.5D-03, -8.0D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.751774 2 C s 14 -11.070449 1 C s
105 -8.794522 4 C s 109 -4.422266 4 C s
39 -3.689684 2 C s 10 -3.334914 1 C s
15 -3.338806 1 C px 80 -3.034418 3 Cl s
64 -3.001046 3 Cl s 101 2.949069 4 C s
Vector 65 Occ=0.000000D+00 E= 5.581985D-01
MO Center= -4.6D-02, -1.8D-01, -5.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.250412 2 C s 39 8.805606 2 C s
80 -6.485973 3 Cl s 105 -4.131278 4 C s
177 -3.120715 10 H s 35 -2.733421 2 C s
109 -2.175292 4 C s 147 -2.126167 7 H s
12 1.966746 1 C py 56 -1.769534 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.678871D-01
MO Center= -2.1D-01, -6.2D-01, -6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.749507 2 C s 109 -8.745864 4 C s
10 -7.692524 1 C s 14 -4.218461 1 C s
64 -3.764732 3 Cl s 45 -2.902037 2 C py
6 2.717345 1 C s 105 2.616353 4 C s
110 2.449560 4 C px 44 -2.318072 2 C px
Vector 67 Occ=0.000000D+00 E= 5.776579D-01
MO Center= -5.5D-01, -7.3D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.097132 2 C s 80 -4.246674 3 Cl s
43 3.632047 2 C s 148 -2.512237 7 H s
46 2.387165 2 C pz 16 2.189915 1 C py
109 -2.124959 4 C s 110 -1.952868 4 C px
13 1.870628 1 C pz 157 -1.770822 8 H s
Vector 68 Occ=0.000000D+00 E= 5.883592D-01
MO Center= -6.8D-01, -2.4D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.670803 2 C s 10 -7.495553 1 C s
177 -2.900433 10 H s 157 2.560413 8 H s
6 2.444635 1 C s 109 2.273021 4 C s
35 -2.240701 2 C s 105 -2.049412 4 C s
147 1.952816 7 H s 12 -1.649336 1 C py
Vector 69 Occ=0.000000D+00 E= 5.977598D-01
MO Center= -1.1D+00, -9.5D-01, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.632909 2 C s 109 -5.848607 4 C s
105 -5.174556 4 C s 168 3.184889 9 H s
167 -3.141554 9 H s 14 -3.020334 1 C s
111 -2.690462 4 C py 10 2.474752 1 C s
11 -2.446188 1 C px 13 -2.418550 1 C pz
Vector 70 Occ=0.000000D+00 E= 6.020952D-01
MO Center= -7.6D-01, -3.3D-01, -3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.131323 2 C s 44 3.067335 2 C px
43 -3.027011 2 C s 10 -2.932200 1 C s
11 -2.741056 1 C px 40 -2.370378 2 C px
147 -2.325822 7 H s 12 2.204555 1 C py
178 -2.206599 10 H s 14 2.158146 1 C s
Vector 71 Occ=0.000000D+00 E= 6.133961D-01
MO Center= -1.5D-01, -7.5D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.399303 2 C s 43 7.027074 2 C s
14 -5.068543 1 C s 10 -4.696529 1 C s
105 -4.584284 4 C s 80 -3.550550 3 Cl s
177 -2.716870 10 H s 35 -2.578784 2 C s
137 2.401566 6 H s 167 2.323223 9 H s
Vector 72 Occ=0.000000D+00 E= 6.251619D-01
MO Center= 7.3D-02, -2.2D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.010906 2 C s 64 -4.959708 3 Cl s
14 -4.126482 1 C s 39 3.969170 2 C s
177 -2.726003 10 H s 80 2.403914 3 Cl s
109 -2.331812 4 C s 10 2.114855 1 C s
42 -1.955198 2 C pz 63 1.800714 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.291432D-01
MO Center= 1.9D-01, -8.2D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.498464 2 C s 14 -6.623110 1 C s
109 -6.571481 4 C s 39 6.131058 2 C s
64 -6.022946 3 Cl s 177 -3.519156 10 H s
10 -3.396833 1 C s 107 -3.107152 4 C py
127 -3.117475 5 H s 15 -2.151097 1 C px
Vector 74 Occ=0.000000D+00 E= 6.463046D-01
MO Center= -6.9D-02, -8.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.969196 2 C s 109 -13.361017 4 C s
39 11.213586 2 C s 14 -6.357173 1 C s
64 -5.131772 3 Cl s 110 5.120580 4 C px
105 -4.309107 4 C s 137 -3.911319 6 H s
177 -3.897974 10 H s 127 3.672012 5 H s
Vector 75 Occ=0.000000D+00 E= 6.763187D-01
MO Center= -2.8D-01, -5.1D-01, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.977077 1 C s 109 -7.235050 4 C s
105 6.303444 4 C s 64 -5.942919 3 Cl s
80 5.773332 3 Cl s 43 -5.659170 2 C s
39 -4.142014 2 C s 10 3.616888 1 C s
45 -3.588901 2 C py 41 3.010438 2 C py
Vector 76 Occ=0.000000D+00 E= 6.948008D-01
MO Center= -6.6D-01, -3.2D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.003959 4 C s 39 9.928626 2 C s
14 9.155137 1 C s 80 -7.769699 3 Cl s
10 5.944513 1 C s 43 5.012512 2 C s
157 -4.599768 8 H s 147 -3.877098 7 H s
41 -3.600406 2 C py 107 -3.217462 4 C py
Vector 77 Occ=0.000000D+00 E= 7.365818D-01
MO Center= -3.1D-01, -4.7D-01, -3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.567253 2 C s 39 -17.157523 2 C s
109 -15.782721 4 C s 10 8.971513 1 C s
14 -8.647136 1 C s 80 -7.940512 3 Cl s
35 5.107573 2 C s 105 4.118849 4 C s
177 -3.434208 10 H s 58 3.201196 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.454254D-01
MO Center= 2.0D-02, -2.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.649739 2 C s 10 -7.958962 1 C s
109 -6.087608 4 C s 80 -5.837629 3 Cl s
64 5.017420 3 Cl s 40 -3.657024 2 C px
14 3.389771 1 C s 105 3.213189 4 C s
11 -2.525253 1 C px 110 2.434273 4 C px
Vector 79 Occ=0.000000D+00 E= 7.846735D-01
MO Center= 3.0D-02, -2.2D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.708634 2 C s 43 -5.015273 2 C s
105 -3.143990 4 C s 14 2.845012 1 C s
109 2.734501 4 C s 107 -2.528677 4 C py
64 -1.875485 3 Cl s 106 -1.874118 4 C px
12 1.823356 1 C py 35 -1.791398 2 C s
Vector 80 Occ=0.000000D+00 E= 8.020122D-01
MO Center= -4.7D-01, 1.4D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.625074 2 C s 14 -11.806260 1 C s
39 -10.035750 2 C s 10 9.176918 1 C s
80 -4.203534 3 Cl s 11 3.079363 1 C px
40 2.704803 2 C px 15 -2.639835 1 C px
35 2.520616 2 C s 64 2.510367 3 Cl s
Vector 81 Occ=0.000000D+00 E= 8.593494D-01
MO Center= -3.9D-01, -5.2D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.599120 2 C s 109 -6.540544 4 C s
39 -5.635781 2 C s 64 3.804896 3 Cl s
105 3.641362 4 C s 80 -2.614348 3 Cl s
14 -2.570094 1 C s 42 -1.686344 2 C pz
35 1.578137 2 C s 40 -1.518622 2 C px
Vector 82 Occ=0.000000D+00 E= 8.888316D-01
MO Center= -9.2D-02, -4.5D-02, 4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.497695 2 C s 64 7.091583 3 Cl s
39 -5.565764 2 C s 80 -3.473723 3 Cl s
109 -3.239982 4 C s 63 -2.616465 3 Cl s
10 -1.750086 1 C s 90 -1.594847 3 Cl dxx
95 -1.595152 3 Cl dzz 78 -1.567383 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.108921D-01
MO Center= -3.2D-01, -5.2D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.134571 2 C s 109 -3.408082 4 C s
64 -2.527755 3 Cl s 105 1.882117 4 C s
41 1.867100 2 C py 42 -1.788863 2 C pz
110 1.718913 4 C px 106 -1.284446 4 C px
176 -1.224935 10 H s 13 1.059195 1 C pz
Vector 84 Occ=0.000000D+00 E= 9.545032D-01
MO Center= -7.3D-02, -1.2D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.002660 2 C s 40 -2.594939 2 C px
106 2.373910 4 C px 109 -2.211172 4 C s
107 1.839988 4 C py 136 -1.640092 6 H s
80 -1.263648 3 Cl s 138 1.163033 6 H s
12 -1.149079 1 C py 42 -1.145484 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.844169D-01
MO Center= -1.0D-01, -7.2D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.489897 2 C s 64 -3.421242 3 Cl s
109 -3.284053 4 C s 10 -3.113791 1 C s
42 1.844135 2 C pz 41 -1.526424 2 C py
14 1.446940 1 C s 58 -1.375782 2 C dzz
11 -1.367537 1 C px 35 -1.286254 2 C s
Vector 86 Occ=0.000000D+00 E= 9.967430D-01
MO Center= -1.8D-01, -1.1D+00, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.382854 2 C s 109 -3.651881 4 C s
80 -2.490197 3 Cl s 40 -1.768133 2 C px
46 1.763644 2 C pz 111 -1.373954 4 C py
14 -1.262147 1 C s 11 -1.230069 1 C px
108 -0.831268 4 C pz 10 -0.815538 1 C s
Vector 87 Occ=0.000000D+00 E= 1.044509D+00
MO Center= -3.9D-01, -3.8D-01, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.162730 1 C s 64 -3.453617 3 Cl s
43 -3.178228 2 C s 6 -2.198306 1 C s
42 1.911216 2 C pz 105 1.642495 4 C s
109 1.588042 4 C s 29 -1.335997 1 C dzz
27 -1.315200 1 C dyy 40 -1.288741 2 C px
Vector 88 Occ=0.000000D+00 E= 1.062571D+00
MO Center= 8.1D-02, -9.7D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.698989 2 C s 64 -4.787841 3 Cl s
42 4.413747 2 C pz 35 -2.036259 2 C s
10 -1.898765 1 C s 13 -1.858588 1 C pz
176 1.735117 10 H s 128 1.648932 5 H s
109 -1.602157 4 C s 107 -1.522443 4 C py
Vector 89 Occ=0.000000D+00 E= 1.096294D+00
MO Center= -7.4D-01, -3.0D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.462636 2 C s 105 -5.499862 4 C s
109 -4.772540 4 C s 14 -3.683500 1 C s
80 -2.964164 3 Cl s 46 2.758305 2 C pz
39 2.602297 2 C s 12 -1.828278 1 C py
101 1.740124 4 C s 107 -1.682141 4 C py
Vector 90 Occ=0.000000D+00 E= 1.126314D+00
MO Center= -3.3D-01, -8.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.025538 1 C s 43 -5.300097 2 C s
64 3.964307 3 Cl s 40 -2.309281 2 C px
44 2.076837 2 C px 63 -1.336706 3 Cl s
15 1.251086 1 C px 80 -1.207345 3 Cl s
177 1.208659 10 H s 123 -1.152592 4 C dyz
Vector 91 Occ=0.000000D+00 E= 1.152554D+00
MO Center= -5.2D-01, -5.5D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.149979 2 C s 41 4.689926 2 C py
109 -4.251923 4 C s 42 -3.469804 2 C pz
105 3.025297 4 C s 39 -2.631204 2 C s
12 -2.452454 1 C py 13 2.065445 1 C pz
64 -1.929661 3 Cl s 45 -1.779473 2 C py
Vector 92 Occ=0.000000D+00 E= 1.167981D+00
MO Center= -7.1D-01, -6.5D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.415161 4 C s 39 -3.759425 2 C s
13 3.483831 1 C pz 101 -2.718310 4 C s
42 -2.697284 2 C pz 119 -2.127648 4 C dxx
10 1.910671 1 C s 156 -1.790825 8 H s
124 -1.701424 4 C dzz 17 -1.617462 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.194507D+00
MO Center= -1.0D+00, -3.2D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.976041 2 C s 39 7.104861 2 C s
10 -6.595688 1 C s 105 -4.779496 4 C s
109 -4.685953 4 C s 14 -4.321511 1 C s
64 -3.941533 3 Cl s 80 -3.273881 3 Cl s
46 3.093647 2 C pz 6 2.772731 1 C s
Vector 94 Occ=0.000000D+00 E= 1.225006D+00
MO Center= -6.7D-01, -6.4D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.980054 1 C s 41 -2.653085 2 C py
12 2.170288 1 C py 105 -2.085870 4 C s
109 2.034616 4 C s 42 -1.699329 2 C pz
29 -1.656394 1 C dzz 6 -1.641161 1 C s
43 -1.535629 2 C s 14 1.512373 1 C s
Vector 95 Occ=0.000000D+00 E= 1.257865D+00
MO Center= -3.4D-01, -6.3D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.467894 2 C s 105 -9.088140 4 C s
10 5.461611 1 C s 101 4.710871 4 C s
109 -4.255603 4 C s 14 -3.990646 1 C s
124 3.348066 4 C dzz 119 2.989455 4 C dxx
122 2.698769 4 C dyy 64 -2.588488 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.261813D+00
MO Center= -2.1D-01, -7.2D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.989114 2 C s 105 -3.542689 4 C s
14 -3.315666 1 C s 107 -2.385809 4 C py
176 -2.296014 10 H s 46 2.241516 2 C pz
109 -2.188233 4 C s 64 2.075260 3 Cl s
42 -1.892422 2 C pz 58 1.732497 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.290497D+00
MO Center= -6.9D-01, -7.2D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.509350 2 C s 10 -9.886729 1 C s
109 -7.233684 4 C s 14 -5.270357 1 C s
105 -5.120595 4 C s 39 4.352221 2 C s
11 -4.162612 1 C px 80 -4.098466 3 Cl s
27 2.830600 1 C dyy 6 2.649601 1 C s
Vector 98 Occ=0.000000D+00 E= 1.301914D+00
MO Center= -2.3D-01, -7.6D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.691507 2 C s 105 -2.990699 4 C s
43 -2.721084 2 C s 40 2.602517 2 C px
109 2.593809 4 C s 64 -2.560782 3 Cl s
10 2.377025 1 C s 107 -2.259726 4 C py
110 -2.247571 4 C px 11 1.956269 1 C px
Vector 99 Occ=0.000000D+00 E= 1.324334D+00
MO Center= -6.4D-01, -6.4D-01, -3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.213216 4 C s 39 -7.879584 2 C s
109 -6.568292 4 C s 10 -4.718659 1 C s
41 4.243292 2 C py 107 3.240035 4 C py
45 -2.482113 2 C py 106 -2.384490 4 C px
40 -2.272708 2 C px 12 1.875485 1 C py
Vector 100 Occ=0.000000D+00 E= 1.357384D+00
MO Center= -6.7D-01, -4.3D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -4.801247 2 C px 39 4.689594 2 C s
6 -3.027552 1 C s 24 -2.702386 1 C dxx
44 2.128601 2 C px 58 -2.060584 2 C dzz
27 -1.981580 1 C dyy 14 1.721002 1 C s
176 1.671136 10 H s 105 -1.469824 4 C s
Vector 101 Occ=0.000000D+00 E= 1.370960D+00
MO Center= -4.5D-01, -4.6D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.462623 2 C s 43 -2.632900 2 C s
64 -2.530138 3 Cl s 119 -2.214317 4 C dxx
6 -2.031258 1 C s 24 -2.022380 1 C dxx
146 1.927245 7 H s 136 1.810332 6 H s
57 -1.786876 2 C dyz 28 1.754657 1 C dyz
Vector 102 Occ=0.000000D+00 E= 1.396370D+00
MO Center= -5.3D-01, -5.9D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.849849 1 C s 105 -2.771995 4 C s
11 2.347323 1 C px 53 -2.048683 2 C dxx
35 -1.979650 2 C s 101 1.980591 4 C s
106 1.697236 4 C px 10 -1.668178 1 C s
119 1.655773 4 C dxx 136 -1.647811 6 H s
Vector 103 Occ=0.000000D+00 E= 1.433002D+00
MO Center= -2.9D-01, -9.6D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.130427 2 C s 10 -5.036779 1 C s
43 4.261812 2 C s 105 -3.744864 4 C s
101 3.402925 4 C s 122 3.033690 4 C dyy
80 -2.387078 3 Cl s 56 -2.248856 2 C dyy
119 2.259157 4 C dxx 120 -2.243455 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.463725D+00
MO Center= -3.9D-01, -5.4D-01, -5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.508672 2 C s 105 -2.615491 4 C s
6 -2.228559 1 C s 35 -2.112410 2 C s
40 -2.073503 2 C px 56 -2.034644 2 C dyy
24 -1.981327 1 C dxx 57 1.944317 2 C dyz
29 -1.696575 1 C dzz 147 1.566509 7 H s
Vector 105 Occ=0.000000D+00 E= 1.468150D+00
MO Center= -1.9D-01, -6.1D-01, -5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.851796 2 C s 39 8.772933 2 C s
10 -8.022058 1 C s 109 -4.411906 4 C s
29 3.442836 1 C dzz 6 3.401147 1 C s
177 -3.195400 10 H s 14 -2.782542 1 C s
105 -2.605282 4 C s 137 -2.562157 6 H s
Vector 106 Occ=0.000000D+00 E= 1.487349D+00
MO Center= -1.4D+00, -4.2D-01, -4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.154582 8 H s 10 3.299940 1 C s
13 -2.824110 1 C pz 29 -2.837233 1 C dzz
14 -2.541484 1 C s 176 -2.335826 10 H s
164 -2.221514 8 H pz 157 2.189725 8 H s
9 -1.946830 1 C pz 42 -1.764574 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.501932D+00
MO Center= -2.1D-01, -9.6D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.518183 2 C s 39 -8.104943 2 C s
10 5.144098 1 C s 14 -3.494049 1 C s
35 3.378743 2 C s 126 -3.368258 5 H s
56 2.859276 2 C dyy 58 2.749000 2 C dzz
120 2.607916 4 C dxy 11 2.325069 1 C px
Vector 108 Occ=0.000000D+00 E= 1.522045D+00
MO Center= -3.1D-02, -1.1D+00, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.046461 4 C s 43 -6.984246 2 C s
14 6.636789 1 C s 39 -4.211789 2 C s
10 -3.680141 1 C s 80 2.319558 3 Cl s
6 2.276299 1 C s 166 -2.193312 9 H s
40 -1.973007 2 C px 27 1.929191 1 C dyy
Vector 109 Occ=0.000000D+00 E= 1.538537D+00
MO Center= -5.6D-01, -7.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.614980 1 C s 166 4.395445 9 H s
6 -3.828319 1 C s 105 3.718900 4 C s
27 -3.013140 1 C dyy 25 -2.900786 1 C dxy
29 -2.734327 1 C dzz 24 -2.529979 1 C dxx
12 2.372395 1 C py 107 -1.918957 4 C py
Vector 110 Occ=0.000000D+00 E= 1.566447D+00
MO Center= 9.6D-02, -6.8D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.906716 4 C s 43 7.796133 2 C s
109 -7.543490 4 C s 122 -4.145660 4 C dyy
176 -2.928136 10 H s 39 -2.876834 2 C s
35 2.861366 2 C s 58 2.732307 2 C dzz
101 -2.676572 4 C s 126 2.541885 5 H s
Vector 111 Occ=0.000000D+00 E= 1.592760D+00
MO Center= -5.8D-01, -4.9D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.514880 2 C s 109 -8.585381 4 C s
39 -7.469131 2 C s 10 5.889877 1 C s
35 4.788868 2 C s 14 -4.459554 1 C s
80 -4.228423 3 Cl s 58 3.969500 2 C dzz
176 -3.865614 10 H s 53 3.306135 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.619505D+00
MO Center= -4.2D-01, -5.2D-01, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.138658 2 C s 10 -8.276200 1 C s
43 -4.475113 2 C s 105 -4.270107 4 C s
56 -3.544693 2 C dyy 35 -3.443664 2 C s
58 -3.316294 2 C dzz 109 3.074933 4 C s
54 -2.482204 2 C dxy 53 -2.321616 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.638394D+00
MO Center= -1.3D+00, -3.7D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.049406 2 C s 14 8.079263 1 C s
105 -6.602625 4 C s 43 -4.830659 2 C s
35 -4.251042 2 C s 58 -3.480308 2 C dzz
55 2.925398 2 C dxz 11 -2.885864 1 C px
56 -2.705548 2 C dyy 10 2.658421 1 C s
Vector 114 Occ=0.000000D+00 E= 1.693090D+00
MO Center= -8.0D-01, -7.7D-01, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.328337 2 C s 6 5.687696 1 C s
14 5.674987 1 C s 10 -5.074851 1 C s
27 4.217189 1 C dyy 109 -4.193749 4 C s
146 -4.014918 7 H s 136 3.226866 6 H s
29 3.139712 1 C dzz 64 -3.009525 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.766353D+00
MO Center= -1.5D-01, -7.0D-01, -3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.171670 4 C s 64 4.118985 3 Cl s
126 3.961426 5 H s 136 3.885237 6 H s
119 -3.548378 4 C dxx 122 -3.032222 4 C dyy
39 -2.905563 2 C s 53 2.775726 2 C dxx
120 -2.617789 4 C dxy 55 2.515930 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.810385D+00
MO Center= 5.4D-01, 9.0D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.753380 3 Cl s 80 -6.888239 3 Cl s
39 -6.340677 2 C s 95 -4.964397 3 Cl dzz
90 -4.885664 3 Cl dxx 93 -4.868725 3 Cl dyy
43 4.161579 2 C s 35 2.636931 2 C s
58 1.995684 2 C dzz 63 -1.892176 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.356031D+00
MO Center= 4.1D-01, 9.0D-01, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.044272 1 C s 39 2.042640 2 C s
74 1.938446 3 Cl px 71 -1.729968 3 Cl px
10 -1.319946 1 C s 77 -1.154271 3 Cl px
109 -1.073184 4 C s 44 0.739066 2 C px
75 -0.681490 3 Cl py 65 0.673840 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.368540D+00
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.821608 2 C s 109 -2.316147 4 C s
76 1.774266 3 Cl pz 73 -1.587769 3 Cl pz
39 -1.496404 2 C s 75 -1.307734 3 Cl py
72 1.155653 3 Cl py 80 -1.094624 3 Cl s
79 -1.078584 3 Cl pz 46 0.781241 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.447037D+00
MO Center= 5.0D-01, 8.8D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.025152 2 C s 39 3.137552 2 C s
14 -2.478224 1 C s 10 -2.002453 1 C s
109 -1.912237 4 C s 105 -1.430518 4 C s
46 1.171826 2 C pz 85 0.959635 3 Cl dxy
80 -0.785645 3 Cl s 6 0.759396 1 C s
Vector 120 Occ=0.000000D+00 E= 2.472185D+00
MO Center= 5.2D-01, 8.8D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.356077 2 C s 105 -2.337795 4 C s
80 -1.847712 3 Cl s 109 -1.264061 4 C s
10 1.194294 1 C s 41 -1.031569 2 C py
86 -0.962949 3 Cl dxz 46 0.939376 2 C pz
39 0.926080 2 C s 88 0.811887 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.511301D+00
MO Center= 5.3D-01, 8.7D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.121838 2 C s 14 -2.099054 1 C s
80 -1.972649 3 Cl s 75 -1.620917 3 Cl py
42 -1.427428 2 C pz 72 1.157597 3 Cl py
76 -1.058856 3 Cl pz 86 1.039615 3 Cl dxz
10 -0.921707 1 C s 45 0.849736 2 C py
Vector 122 Occ=0.000000D+00 E= 2.538210D+00
MO Center= 8.7D-02, 7.2D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.316369 8 H s 40 1.255082 2 C px
39 -1.092509 2 C s 10 1.061848 1 C s
14 -1.026941 1 C s 85 -0.903361 3 Cl dxy
88 0.891416 3 Cl dyz 86 -0.811078 3 Cl dxz
91 0.790773 3 Cl dxy 146 -0.776316 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589192D+00
MO Center= 5.0D-01, 7.4D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.621577 2 C s 105 -1.507292 4 C s
41 -1.126203 2 C py 95 1.036694 3 Cl dzz
42 1.024954 2 C pz 64 -1.027535 3 Cl s
14 1.015538 1 C s 56 -0.862588 2 C dyy
35 -0.814634 2 C s 110 0.810675 4 C px
Vector 124 Occ=0.000000D+00 E= 2.660688D+00
MO Center= -8.7D-01, -1.8D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.366933 2 C s 109 -3.666151 4 C s
39 -3.333379 2 C s 14 -3.063346 1 C s
146 -2.594599 7 H s 176 2.581286 10 H s
13 -1.908214 1 C pz 156 1.725254 8 H s
166 -1.687972 9 H s 136 -1.413586 6 H s
Vector 125 Occ=0.000000D+00 E= 2.737260D+00
MO Center= -1.7D-01, -8.1D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.804811 4 C s 43 -3.481418 2 C s
136 3.470853 6 H s 166 -2.973920 9 H s
64 2.420413 3 Cl s 101 -1.918226 4 C s
126 1.577528 5 H s 119 -1.406530 4 C dxx
45 1.281020 2 C py 168 1.255630 9 H s
Vector 126 Occ=0.000000D+00 E= 2.742902D+00
MO Center= 1.2D-02, -1.1D-01, -8.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.065419 2 C s 64 -3.684104 3 Cl s
39 3.155877 2 C s 126 -2.237789 5 H s
14 -1.981490 1 C s 109 -1.880551 4 C s
146 1.518849 7 H s 42 1.403550 2 C pz
107 -1.338619 4 C py 176 1.316052 10 H s
Vector 127 Occ=0.000000D+00 E= 2.807907D+00
MO Center= 5.2D-02, -5.6D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.083206 3 Cl s 126 -3.413950 5 H s
101 2.079920 4 C s 136 -1.571566 6 H s
39 -1.528340 2 C s 63 -1.280222 3 Cl s
119 1.275884 4 C dxx 122 1.205857 4 C dyy
146 1.120785 7 H s 133 -1.107694 5 H py
Vector 128 Occ=0.000000D+00 E= 2.822655D+00
MO Center= 2.1D-01, -9.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.657750 2 C s 39 2.570043 2 C s
10 -2.142899 1 C s 176 -2.055286 10 H s
14 1.868569 1 C s 64 -1.665526 3 Cl s
156 1.471457 8 H s 104 -1.259866 4 C pz
146 1.227698 7 H s 41 1.121027 2 C py
Vector 129 Occ=0.000000D+00 E= 2.888102D+00
MO Center= -3.6D-02, -9.1D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.030232 6 H s 126 2.974533 5 H s
146 2.741232 7 H s 106 2.578022 4 C px
43 -2.481767 2 C s 14 2.111190 1 C s
110 -1.898231 4 C px 109 1.686836 4 C s
12 -1.479092 1 C py 138 1.411430 6 H s
Vector 130 Occ=0.000000D+00 E= 2.955990D+00
MO Center= -4.7D-01, -6.7D-01, -5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.853035 1 C s 43 -3.847460 2 C s
166 2.923991 9 H s 136 2.409328 6 H s
10 -2.222861 1 C s 101 -1.648310 4 C s
176 1.507758 10 H s 156 1.474992 8 H s
109 1.413142 4 C s 126 1.381373 5 H s
Vector 131 Occ=0.000000D+00 E= 2.968309D+00
MO Center= -1.5D-01, -5.4D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.708474 10 H s 156 -2.580314 8 H s
43 2.164071 2 C s 35 -1.625868 2 C s
42 1.301631 2 C pz 53 -1.227413 2 C dxx
184 1.224551 10 H pz 14 -1.189000 1 C s
101 1.163763 4 C s 178 -1.149646 10 H s
Vector 132 Occ=0.000000D+00 E= 3.029674D+00
MO Center= -4.3D-01, -6.8D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.774872 8 H s 10 2.594843 1 C s
166 -1.860024 9 H s 126 1.310078 5 H s
14 -1.210865 1 C s 6 1.084290 1 C s
105 -1.073040 4 C s 146 -1.009350 7 H s
164 0.964691 8 H pz 122 -0.908655 4 C dyy
Vector 133 Occ=0.000000D+00 E= 3.141807D+00
MO Center= -3.7D-01, -7.4D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.214898 7 H s 136 1.701110 6 H s
105 -1.461329 4 C s 80 -1.135967 3 Cl s
10 -1.125716 1 C s 12 -1.129865 1 C py
43 1.115576 2 C s 117 -0.717735 4 C dyz
123 0.703637 4 C dyz 37 -0.699993 2 C py
Vector 134 Occ=0.000000D+00 E= 3.203384D+00
MO Center= -8.7D-01, -6.9D-01, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.261559 2 C s 109 -1.807929 4 C s
146 -1.630251 7 H s 156 1.505825 8 H s
39 -1.306507 2 C s 13 -1.245405 1 C pz
166 -1.244721 9 H s 10 1.186386 1 C s
64 -1.084550 3 Cl s 26 0.920825 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.231357D+00
MO Center= -8.4D-01, -5.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.169042 9 H s 109 -1.227687 4 C s
28 -1.069813 1 C dyz 126 1.014658 5 H s
25 -0.945275 1 C dxy 12 0.833186 1 C py
176 -0.794962 10 H s 19 0.753017 1 C dxy
26 -0.756477 1 C dxz 146 -0.744329 7 H s
Vector 136 Occ=0.000000D+00 E= 3.248968D+00
MO Center= -4.0D-02, -9.1D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.656287 2 C s 126 -1.815779 5 H s
10 1.741781 1 C s 156 -1.620311 8 H s
109 -1.540381 4 C s 64 -1.132454 3 Cl s
176 0.879480 10 H s 103 -0.847595 4 C py
177 -0.799025 10 H s 105 0.787387 4 C s
Vector 137 Occ=0.000000D+00 E= 3.305390D+00
MO Center= 1.7D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.672187 2 C s 10 3.527528 1 C s
109 3.364137 4 C s 120 -1.591584 4 C dxy
40 1.578165 2 C px 14 1.564022 1 C s
105 -1.416898 4 C s 176 -1.281881 10 H s
127 -1.109581 5 H s 6 -0.982611 1 C s
Vector 138 Occ=0.000000D+00 E= 3.362583D+00
MO Center= 2.4D-01, -1.3D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.376114 2 C s 42 -1.960182 2 C pz
14 -1.861623 1 C s 176 -1.393570 10 H s
105 -1.315962 4 C s 117 -1.187986 4 C dyz
121 -1.117440 4 C dxz 115 1.032884 4 C dxz
123 1.014152 4 C dyz 177 -0.983175 10 H s
Vector 139 Occ=0.000000D+00 E= 3.408299D+00
MO Center= -3.7D-01, -6.2D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.664681 2 C s 10 3.607828 1 C s
11 1.884922 1 C px 39 -1.703476 2 C s
109 1.610392 4 C s 40 1.536395 2 C px
156 -1.340288 8 H s 24 1.327416 1 C dxx
53 -1.201625 2 C dxx 146 -1.145845 7 H s
Vector 140 Occ=0.000000D+00 E= 3.419344D+00
MO Center= 8.9D-02, -1.1D+00, -1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.343767 2 C s 105 -5.291908 4 C s
42 2.363963 2 C pz 176 2.223246 10 H s
107 -1.760759 4 C py 41 -1.671508 2 C py
120 1.575621 4 C dxy 106 1.437492 4 C px
58 -1.310532 2 C dzz 6 -1.297070 1 C s
Vector 141 Occ=0.000000D+00 E= 3.467159D+00
MO Center= -1.9D-01, -5.0D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.222031 6 H s 101 -1.902609 4 C s
126 1.882767 5 H s 119 -1.697825 4 C dxx
176 -1.569108 10 H s 41 -1.524704 2 C py
38 -1.499928 2 C pz 57 -1.344259 2 C dyz
75 -1.277130 3 Cl py 14 1.258164 1 C s
Vector 142 Occ=0.000000D+00 E= 3.484154D+00
MO Center= -8.2D-01, -2.7D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.962247 1 C s 39 -3.240691 2 C s
11 3.094361 1 C px 40 2.803841 2 C px
109 2.242569 4 C s 41 -1.919580 2 C py
6 -1.866653 1 C s 7 1.818794 1 C px
105 -1.799894 4 C s 27 -1.759609 1 C dyy
Vector 143 Occ=0.000000D+00 E= 3.509065D+00
MO Center= -7.9D-01, -6.8D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.052247 2 C s 43 1.550539 2 C s
105 -1.519639 4 C s 41 -1.420104 2 C py
28 -1.409913 1 C dyz 25 1.180644 1 C dxy
176 1.018414 10 H s 14 -0.983659 1 C s
55 0.987159 2 C dxz 22 0.955720 1 C dyz
Vector 144 Occ=0.000000D+00 E= 3.557452D+00
MO Center= -1.2D+00, -4.3D-01, -4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.040392 2 C s 109 -2.763072 4 C s
39 -2.255195 2 C s 42 -2.095165 2 C pz
26 1.765069 1 C dxz 10 1.483505 1 C s
12 -1.381776 1 C py 41 1.140560 2 C py
176 -1.086458 10 H s 20 -1.047560 1 C dxz
Vector 145 Occ=0.000000D+00 E= 3.563940D+00
MO Center= -7.3D-01, -3.6D-01, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.957825 1 C pz 43 1.953871 2 C s
156 -1.735454 8 H s 40 -1.667649 2 C px
166 1.666080 9 H s 39 1.641051 2 C s
9 1.449746 1 C pz 80 -1.434526 3 Cl s
109 -1.339839 4 C s 42 -1.272924 2 C pz
Vector 146 Occ=0.000000D+00 E= 3.608161D+00
MO Center= -4.0D-01, -5.1D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.883787 7 H s 6 1.782426 1 C s
14 -1.693697 1 C s 166 -1.603068 9 H s
9 -1.372611 1 C pz 41 -1.357999 2 C py
126 1.323336 5 H s 27 1.276076 1 C dyy
109 1.247110 4 C s 54 1.223245 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.616865D+00
MO Center= -2.3D-01, -4.5D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484001 2 C s 14 -2.690237 1 C s
6 2.658397 1 C s 166 -2.558380 9 H s
176 -2.460990 10 H s 109 -1.774261 4 C s
27 1.747659 1 C dyy 58 1.671628 2 C dzz
146 -1.517567 7 H s 55 1.472646 2 C dxz
Vector 148 Occ=0.000000D+00 E= 3.661569D+00
MO Center= -3.4D-01, -4.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.913692 2 C s 54 -2.530690 2 C dxy
146 -2.282565 7 H s 105 -2.227892 4 C s
109 1.924486 4 C s 126 1.877335 5 H s
122 -1.747837 4 C dyy 107 -1.522240 4 C py
25 -1.481484 1 C dxy 41 -1.469852 2 C py
Vector 149 Occ=0.000000D+00 E= 3.675489D+00
MO Center= -9.0D-01, -3.1D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.959549 8 H s 9 -2.368403 1 C pz
29 -2.022921 1 C dzz 43 -1.995577 2 C s
39 -1.748674 2 C s 164 -1.674870 8 H pz
13 -1.555457 1 C pz 26 1.554409 1 C dxz
6 -1.460146 1 C s 54 1.344183 2 C dxy
Vector 150 Occ=0.000000D+00 E= 3.732890D+00
MO Center= -7.2D-01, -4.5D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.282108 2 C s 166 3.237044 9 H s
28 -2.802478 1 C dyz 8 2.103029 1 C py
57 2.050924 2 C dyz 146 -1.990679 7 H s
12 1.807091 1 C py 126 1.686325 5 H s
103 1.469824 4 C py 14 -1.346846 1 C s
Vector 151 Occ=0.000000D+00 E= 3.784457D+00
MO Center= -6.4D-02, -7.3D-01, -2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.720770 2 C s 109 -3.673210 4 C s
126 -3.604075 5 H s 176 -3.389968 10 H s
101 3.126701 4 C s 55 -2.679610 2 C dxz
58 2.680233 2 C dzz 39 -2.638093 2 C s
120 2.608747 4 C dxy 35 2.521832 2 C s
Vector 152 Occ=0.000000D+00 E= 3.808841D+00
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.211971 6 H s 146 -1.999920 7 H s
119 -1.627783 4 C dxx 102 -1.335926 4 C px
8 1.329057 1 C py 28 -1.161432 1 C dyz
109 1.111749 4 C s 156 -1.100112 8 H s
25 -1.061839 1 C dxy 121 -0.981158 4 C dxz
Vector 153 Occ=0.000000D+00 E= 3.835688D+00
MO Center= -6.5D-01, -9.6D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.898289 2 C s 136 -3.489737 6 H s
109 -3.169577 4 C s 119 2.461430 4 C dxx
102 2.152178 4 C px 39 -1.816116 2 C s
121 1.694910 4 C dxz 146 1.506213 7 H s
101 1.361225 4 C s 14 -1.300169 1 C s
Vector 154 Occ=0.000000D+00 E= 3.927649D+00
MO Center= -4.7D-01, -8.5D-01, -4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.420136 2 C s 14 -3.978146 1 C s
176 -1.419420 10 H s 55 -1.118932 2 C dxz
105 -1.103859 4 C s 11 1.092802 1 C px
177 -1.029384 10 H s 40 0.942548 2 C px
15 -0.906801 1 C px 184 -0.910629 10 H pz
Vector 155 Occ=0.000000D+00 E= 3.937841D+00
MO Center= -2.5D-01, -1.2D+00, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.345169 2 C s 14 -2.087318 1 C s
109 -2.055323 4 C s 39 1.659009 2 C s
80 -0.845065 3 Cl s 10 -0.840405 1 C s
105 -0.822046 4 C s 136 0.779004 6 H s
25 -0.683585 1 C dxy 102 -0.665910 4 C px
Vector 156 Occ=0.000000D+00 E= 3.962635D+00
MO Center= -5.3D-02, -1.9D+00, -3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.983294 5 H pz 105 0.954201 4 C s
134 0.845491 5 H pz 64 -0.716651 3 Cl s
120 -0.650713 4 C dxy 11 -0.562412 1 C px
176 0.536201 10 H s 108 -0.506800 4 C pz
42 0.482302 2 C pz 102 0.482858 4 C px
Vector 157 Occ=0.000000D+00 E= 3.970523D+00
MO Center= 1.2D+00, -1.5D+00, 1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.745322 2 C s 14 1.623989 1 C s
80 -1.350299 3 Cl s 109 -1.197500 4 C s
141 -1.027245 6 H pz 144 0.930161 6 H pz
115 0.584692 4 C dxz 44 0.570362 2 C px
121 -0.570228 4 C dxz 11 -0.538526 1 C px
Vector 158 Occ=0.000000D+00 E= 4.048457D+00
MO Center= -9.8D-01, -3.8D-01, -6.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.672251 1 C s 43 -1.973960 2 C s
146 -1.491585 7 H s 105 1.383364 4 C s
39 -1.315024 2 C s 11 -1.074001 1 C px
6 0.962717 1 C s 7 -0.853347 1 C px
153 0.810619 7 H py 101 -0.797066 4 C s
Vector 159 Occ=0.000000D+00 E= 4.055696D+00
MO Center= -1.1D+00, -6.3D-01, -4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.719151 2 C s 109 -1.141922 4 C s
105 -1.091950 4 C s 46 1.055661 2 C pz
80 -0.976736 3 Cl s 120 0.958836 4 C dxy
136 0.950243 6 H s 64 -0.884077 3 Cl s
126 -0.805206 5 H s 55 -0.758906 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.084191D+00
MO Center= -1.1D-01, -7.0D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.847257 2 C s 105 -2.707499 4 C s
41 -1.670437 2 C py 107 -1.474136 4 C py
35 -1.191354 2 C s 14 1.081357 1 C s
176 1.016575 10 H s 58 -0.974987 2 C dzz
42 0.834597 2 C pz 140 -0.770400 6 H py
Vector 161 Occ=0.000000D+00 E= 4.117925D+00
MO Center= -6.2D-01, -3.9D-01, -7.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.273498 3 Cl s 42 -1.153745 2 C pz
136 1.126352 6 H s 40 -1.070964 2 C px
166 -0.983216 9 H s 119 -0.876681 4 C dxx
14 0.866114 1 C s 102 -0.805980 4 C px
39 0.794351 2 C s 41 -0.790207 2 C py
Vector 162 Occ=0.000000D+00 E= 4.129607D+00
MO Center= -8.4D-01, -1.6D-01, -8.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.235078 1 C pz 10 1.051493 1 C s
41 -0.996536 2 C py 39 -0.885731 2 C s
182 -0.791554 10 H px 40 0.750167 2 C px
151 0.674580 7 H pz 154 -0.656166 7 H pz
179 0.641197 10 H px 157 -0.576864 8 H s
Vector 163 Occ=0.000000D+00 E= 4.139179D+00
MO Center= -8.7D-01, -6.7D-01, -7.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.413120 2 C py 13 0.747033 1 C pz
101 0.743837 4 C s 14 0.737657 1 C s
183 -0.713271 10 H py 64 -0.646070 3 Cl s
109 -0.631193 4 C s 180 0.618778 10 H py
171 0.614734 9 H pz 12 -0.608419 1 C py
Vector 164 Occ=0.000000D+00 E= 4.183305D+00
MO Center= -4.7D-01, -7.3D-01, -4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.705659 1 C s 39 -1.374518 2 C s
136 0.961109 6 H s 106 -0.864558 4 C px
107 0.850246 4 C py 126 0.813262 5 H s
12 -0.798742 1 C py 40 0.766039 2 C px
101 -0.758932 4 C s 10 0.735383 1 C s
Vector 165 Occ=0.000000D+00 E= 4.221975D+00
MO Center= -7.2D-01, -8.9D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.975535 2 C s 43 4.438837 2 C s
105 -3.527629 4 C s 80 -2.127757 3 Cl s
109 -1.523865 4 C s 10 -1.464539 1 C s
126 1.184110 5 H s 11 -1.158632 1 C px
103 1.140137 4 C py 120 -1.003098 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.295541D+00
MO Center= -1.5D+00, -4.2D-01, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.722069 2 C s 10 2.331721 1 C s
109 -1.590098 4 C s 64 -1.366520 3 Cl s
14 1.222376 1 C s 40 -1.145565 2 C px
136 1.140185 6 H s 11 1.101765 1 C px
7 -1.084818 1 C px 156 -1.080292 8 H s
Vector 167 Occ=0.000000D+00 E= 4.520552D+00
MO Center= -1.9D-01, -8.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.006734 3 Cl s 43 2.765849 2 C s
63 2.046750 3 Cl s 14 1.951465 1 C s
80 -1.917493 3 Cl s 105 1.488318 4 C s
126 -1.329083 5 H s 93 -1.295711 3 Cl dyy
136 -1.266722 6 H s 95 -1.237948 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.603537D+00
MO Center= 4.7D-01, 8.7D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.027111 3 Cl s 63 6.569750 3 Cl s
90 -4.214514 3 Cl dxx 95 -4.160121 3 Cl dzz
93 -4.118829 3 Cl dyy 62 -3.575717 3 Cl s
87 -3.126510 3 Cl dyy 89 -3.123742 3 Cl dzz
84 -3.105491 3 Cl dxx 80 -3.078376 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.779241D+00
MO Center= -2.1D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.494603 2 C px 103 -1.244171 4 C py
7 1.173697 1 C px 43 1.061401 2 C s
109 -1.031477 4 C s 40 1.004262 2 C px
37 -0.939996 2 C py 6 0.900715 1 C s
41 -0.845191 2 C py 122 -0.839420 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.904320D+00
MO Center= -9.6D-02, -4.0D-01, -8.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.360325 2 C s 14 -2.192066 1 C s
109 -1.979588 4 C s 177 -1.194917 10 H s
39 -1.078932 2 C s 10 1.001194 1 C s
80 -1.000476 3 Cl s 181 1.004262 10 H pz
101 -0.996895 4 C s 38 0.974784 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.925685D+00
MO Center= 7.5D-01, -1.7D+00, -3.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.259511 4 C px 110 -1.196575 4 C px
137 1.186809 6 H s 127 -1.059569 5 H s
139 0.945834 6 H px 126 0.737727 5 H s
130 0.681842 5 H py 138 0.664876 6 H s
64 0.656965 3 Cl s 116 -0.660234 4 C dyy
Vector 172 Occ=0.000000D+00 E= 5.021757D+00
MO Center= -1.7D+00, -4.7D-01, -7.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.381974 1 C py 166 1.235071 9 H s
22 -1.149816 1 C dyz 43 -0.985697 2 C s
146 -0.907924 7 H s 80 0.895895 3 Cl s
19 -0.867808 1 C dxy 54 0.792200 2 C dxy
9 0.778391 1 C pz 170 0.721468 9 H py
Vector 173 Occ=0.000000D+00 E= 5.045185D+00
MO Center= -1.6D+00, -1.4D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.439553 2 C s 109 -2.653312 4 C s
39 -1.591746 2 C s 9 -1.308056 1 C pz
14 -1.137156 1 C s 55 -0.979158 2 C dxz
156 0.982841 8 H s 146 -0.881868 7 H s
161 -0.881756 8 H pz 126 -0.815671 5 H s
Vector 174 Occ=0.000000D+00 E= 8.685088D+00
MO Center= 4.5D-01, -1.4D+00, -1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.352036 4 C s 105 5.721497 4 C s
43 -5.153265 2 C s 39 3.809405 2 C s
113 -2.963606 4 C dxx 116 -2.974635 4 C dyy
118 -2.953962 4 C dzz 14 2.317754 1 C s
35 2.286024 2 C s 119 -2.263088 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.783541D+00
MO Center= -3.3D-01, -3.9D-01, -4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.080758 2 C s 35 4.838219 2 C s
105 -3.666694 4 C s 6 3.634743 1 C s
43 -2.912213 2 C s 47 -2.681681 2 C dxx
52 -2.657432 2 C dzz 50 -2.618790 2 C dyy
58 -2.519866 2 C dzz 53 -2.506803 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.813697D+00
MO Center= -1.2D+00, -3.7D-01, -4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.357762 1 C s 6 5.457633 1 C s
39 -4.446879 2 C s 21 -2.816880 1 C dyy
23 -2.817235 1 C dzz 18 -2.754924 1 C dxx
27 -2.423138 1 C dyy 29 -2.427526 1 C dzz
24 -2.336023 1 C dxx 35 -2.293486 2 C s
Vector 177 Occ=0.000000D+00 E= 1.440750D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.037245 3 Cl s 63 4.799466 3 Cl s
61 -3.154174 3 Cl s 84 -2.577710 3 Cl dxx
87 -2.581041 3 Cl dyy 89 -2.579006 3 Cl dzz
90 -2.003263 3 Cl dxx 95 -1.997962 3 Cl dzz
93 -1.985045 3 Cl dyy 80 -1.533182 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613490D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.882110 3 Cl pz 67 2.857584 3 Cl pz
73 -2.054987 3 Cl pz 43 1.565453 2 C s
68 -1.357643 3 Cl px 65 -1.346021 3 Cl px
69 -1.345586 3 Cl py 66 -1.334040 3 Cl py
76 1.128512 3 Cl pz 71 0.966965 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.618120D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.876495 3 Cl px 65 2.853048 3 Cl px
71 -2.055473 3 Cl px 69 -1.864627 3 Cl py
66 -1.849553 3 Cl py 72 1.334317 3 Cl py
74 1.133541 3 Cl px 109 -0.778297 4 C s
75 -0.745454 3 Cl py 43 0.547956 2 C s
Vector 180 Occ=0.000000D+00 E= 2.734963D+01
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.676309 3 Cl py 69 2.669053 3 Cl py
43 -2.238494 2 C s 72 -2.099999 3 Cl py
67 1.914691 3 Cl pz 70 1.909292 3 Cl pz
75 1.595526 3 Cl py 39 1.569763 2 C s
73 -1.505200 3 Cl pz 65 1.411216 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462587D+01
MO Center= 5.0D-01, -1.5D+00, -1.0D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.208410 4 C s 101 5.746260 4 C s
43 -5.037842 2 C s 97 -4.251683 4 C s
39 3.347651 2 C s 118 -2.586492 4 C dzz
14 2.560389 1 C s 116 -2.563589 4 C dyy
113 -2.547452 4 C dxx 124 -2.518606 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496643D+01
MO Center= -1.3D+00, -3.0D-01, -4.6D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.427932 1 C s 6 5.552720 1 C s
2 -4.172658 1 C s 39 4.109348 2 C s
18 -2.553309 1 C dxx 24 -2.553822 1 C dxx
21 -2.522608 1 C dyy 23 -2.527540 1 C dzz
27 -2.422086 1 C dyy 1 2.356152 1 C s
Vector 183 Occ=0.000000D+00 E= 3.536915D+01
MO Center= -2.1D-01, -3.7D-01, -4.8D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.506143 2 C s 10 -5.399566 1 C s
35 4.254392 2 C s 31 -4.041227 2 C s
105 -3.977719 4 C s 56 -3.053126 2 C dyy
58 -3.009626 2 C dzz 53 -2.987460 2 C dxx
52 -2.487510 2 C dzz 50 -2.466606 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214098D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978680 3 Cl s 61 -1.764342 3 Cl s
59 -1.555373 3 Cl s 64 1.157945 3 Cl s
63 1.089752 3 Cl s 62 0.779165 3 Cl s
84 -0.618858 3 Cl dxx 87 -0.619557 3 Cl dyy
89 -0.619087 3 Cl dzz 90 -0.454959 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026577D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411440 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061645D+01
MO Center= -3.5D-02, -2.7D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566568 2 C s 31 0.453207 2 C s
39 0.069163 2 C s 35 0.025686 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055723D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566428 4 C s 97 0.452717 4 C s
105 0.055211 4 C s 101 0.033373 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054644D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566349 1 C s 2 0.453591 1 C s
10 0.052694 1 C s 6 0.030798 1 C s
Vector 5 Occ=1.000000D+00 E=-9.800458D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615770 3 Cl s 61 0.498245 3 Cl s
60 -0.327484 3 Cl s 59 -0.121962 3 Cl s
64 0.025497 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.525053D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.895778 3 Cl py 67 0.735140 3 Cl pz
65 0.436004 3 Cl px 69 0.242836 3 Cl py
70 0.199284 3 Cl pz 68 0.118196 3 Cl px
72 0.033528 3 Cl py 73 0.027497 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.518919D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.152922 3 Cl px 67 -0.378435 3 Cl pz
68 0.312393 3 Cl px 66 -0.250535 3 Cl py
70 -0.102538 3 Cl pz 69 -0.067883 3 Cl py
71 0.041580 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.518852D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.922379 3 Cl pz 66 -0.817790 3 Cl py
70 0.249922 3 Cl pz 69 -0.221588 3 Cl py
65 0.125053 3 Cl px 68 0.033883 3 Cl px
73 0.033275 3 Cl pz 72 -0.029520 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.680265D-01
MO Center= 1.6D-01, 2.9D-01, 9.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.466481 3 Cl s 35 0.308527 2 C s
62 -0.273416 3 Cl s 64 0.159448 3 Cl s
61 -0.142016 3 Cl s 6 0.140957 1 C s
31 -0.106832 2 C s 101 0.102391 4 C s
80 0.101279 3 Cl s 105 0.074056 4 C s
Vector 10 Occ=1.000000D+00 E=-8.498004D-01
MO Center= -3.1D-01, 6.8D-02, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.444639 3 Cl s 6 -0.288174 1 C s
62 -0.259818 3 Cl s 35 -0.195539 2 C s
64 0.182633 3 Cl s 61 -0.135178 3 Cl s
101 -0.132410 4 C s 2 0.102492 1 C s
10 -0.088516 1 C s 80 0.084374 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.689467D-01
MO Center= -3.5D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.315427 4 C s 6 0.296264 1 C s
105 -0.173205 4 C s 35 -0.138240 2 C s
97 0.117567 4 C s 10 0.110963 1 C s
63 0.111207 3 Cl s 2 -0.103697 1 C s
36 -0.094256 2 C px 37 0.078490 2 C py
Vector 12 Occ=1.000000D+00 E=-6.575833D-01
MO Center= 3.9D-02, -7.1D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.296324 2 C s 101 -0.240260 4 C s
63 -0.156469 3 Cl s 105 -0.143392 4 C s
6 -0.132584 1 C s 39 0.118274 2 C s
176 0.115894 10 H s 64 -0.104280 3 Cl s
175 0.101241 10 H s 43 -0.099916 2 C s
Vector 13 Occ=1.000000D+00 E=-5.428418D-01
MO Center= -4.2D-01, -3.0D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.215417 2 C pz 9 0.161432 1 C pz
42 0.148499 2 C pz 34 0.139192 2 C pz
43 -0.139383 2 C s 75 -0.135045 3 Cl py
176 -0.129331 10 H s 5 0.111153 1 C pz
156 0.103477 8 H s 175 -0.101813 10 H s
Vector 14 Occ=1.000000D+00 E=-5.324562D-01
MO Center= -2.3D-02, -6.6D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.171890 4 C px 136 0.172171 6 H s
8 0.138031 1 C py 75 -0.135711 3 Cl py
64 -0.127787 3 Cl s 98 0.126532 4 C px
37 0.120253 2 C py 135 0.117521 6 H s
146 0.112631 7 H s 126 -0.107745 5 H s
Vector 15 Occ=1.000000D+00 E=-5.068242D-01
MO Center= -4.6D-01, -7.7D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.171421 4 C py 126 -0.158366 5 H s
36 0.154958 2 C px 74 0.153881 3 Cl px
166 0.146499 9 H s 8 -0.145528 1 C py
7 -0.127315 1 C px 99 0.122834 4 C py
37 -0.120039 2 C py 125 -0.111295 5 H s
Vector 16 Occ=1.000000D+00 E=-4.519587D-01
MO Center= -7.2D-01, -4.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.190316 1 C pz 156 0.186134 8 H s
36 0.160954 2 C px 7 -0.147563 1 C px
13 0.140025 1 C pz 76 -0.139879 3 Cl pz
155 0.136949 8 H s 5 0.130521 1 C pz
40 0.127359 2 C px 43 0.113437 2 C s
Vector 17 Occ=1.000000D+00 E=-4.374076D-01
MO Center= -7.3D-01, -2.9D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209304 1 C py 146 0.194169 7 H s
12 0.165936 1 C py 37 -0.161640 2 C py
76 0.145064 3 Cl pz 4 0.144157 1 C py
145 0.143076 7 H s 136 -0.121639 6 H s
102 -0.119790 4 C px 41 -0.110489 2 C py
Vector 18 Occ=1.000000D+00 E=-4.312668D-01
MO Center= -1.9D-01, -1.3D-01, -8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.272591 3 Cl py 76 0.181735 3 Cl pz
66 -0.174902 3 Cl py 9 0.139310 1 C pz
38 -0.137521 2 C pz 64 0.131415 3 Cl s
78 0.131870 3 Cl py 72 0.130407 3 Cl py
166 -0.124728 9 H s 42 -0.116872 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.609707D-01
MO Center= 4.4D-01, 8.1D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.474720 3 Cl px 77 0.334231 3 Cl px
65 -0.291167 3 Cl px 75 -0.237809 3 Cl py
71 0.221739 3 Cl px 78 -0.171176 3 Cl py
66 0.145653 3 Cl py 72 -0.110887 3 Cl py
7 0.095990 1 C px 36 -0.092092 2 C px
Vector 20 Occ=1.000000D+00 E=-3.588008D-01
MO Center= 4.9D-01, 8.1D-01, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.419832 3 Cl pz 79 0.294226 3 Cl pz
75 -0.266767 3 Cl py 67 -0.256977 3 Cl pz
73 0.195741 3 Cl pz 78 -0.180041 3 Cl py
74 -0.179087 3 Cl px 66 0.163389 3 Cl py
176 0.136167 10 H s 72 -0.124408 3 Cl py
Vector 21 Occ=0.000000D+00 E=-4.761356D-02
MO Center= 3.5D-01, -1.5D+00, 2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.249904 2 C s 80 -1.359367 3 Cl s
14 -0.910419 1 C s 46 0.659675 2 C pz
105 0.385901 4 C s 112 0.387048 4 C pz
108 0.361072 4 C pz 39 -0.359141 2 C s
82 0.322605 3 Cl py 45 0.305168 2 C py
Vector 22 Occ=0.000000D+00 E=-2.324869D-03
MO Center= -6.4D-01, -1.3D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.653821 1 C s 43 -3.049757 2 C s
109 2.264601 4 C s 178 -1.476242 10 H s
168 -1.422983 9 H s 46 -1.165437 2 C pz
80 1.168142 3 Cl s 128 -0.979026 5 H s
44 0.745169 2 C px 148 -0.683997 7 H s
Vector 23 Occ=0.000000D+00 E= 1.945151D-02
MO Center= -1.9D-01, -1.2D+00, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.504231 1 C s 148 -2.359032 7 H s
138 2.240092 6 H s 109 -2.140969 4 C s
43 1.657247 2 C s 128 1.443127 5 H s
80 -1.379597 3 Cl s 168 -0.870035 9 H s
110 -0.842872 4 C px 178 -0.705286 10 H s
Vector 24 Occ=0.000000D+00 E= 2.036414D-02
MO Center= -7.0D-01, -8.3D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.099766 2 C s 14 -5.372198 1 C s
178 -3.427630 10 H s 168 1.674705 9 H s
128 1.665037 5 H s 109 -1.593123 4 C s
138 -1.201714 6 H s 46 -1.162544 2 C pz
158 1.112061 8 H s 110 0.941502 4 C px
Vector 25 Occ=0.000000D+00 E= 3.002344D-02
MO Center= -1.1D+00, -7.6D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.000275 2 C s 14 -3.005401 1 C s
138 2.909837 6 H s 158 2.400360 8 H s
128 -2.328390 5 H s 168 -1.963274 9 H s
148 1.890199 7 H s 109 -1.607639 4 C s
110 -1.383660 4 C px 178 -1.250269 10 H s
Vector 26 Occ=0.000000D+00 E= 4.182996D-02
MO Center= -3.8D-02, 3.7D-01, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.209832 2 C s 109 -4.785709 4 C s
80 -4.419035 3 Cl s 158 -2.593788 8 H s
14 -2.503801 1 C s 46 1.651612 2 C pz
148 1.627510 7 H s 138 1.611799 6 H s
82 1.486182 3 Cl py 168 1.416092 9 H s
Vector 27 Occ=0.000000D+00 E= 5.007652D-02
MO Center= -5.2D-01, -8.1D-02, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.359946 4 C s 43 6.865274 2 C s
148 4.402905 7 H s 128 2.775602 5 H s
158 -2.666291 8 H s 45 -2.608057 2 C py
80 2.521795 3 Cl s 168 -2.293891 9 H s
110 2.185729 4 C px 14 -1.902302 1 C s
Vector 28 Occ=0.000000D+00 E= 5.152480D-02
MO Center= -1.7D-01, -9.5D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.402666 5 H s 138 -4.279926 6 H s
168 -3.962468 9 H s 14 3.601915 1 C s
110 2.435759 4 C px 43 -2.401546 2 C s
148 1.853148 7 H s 16 -1.523776 1 C py
111 1.178689 4 C py 15 1.146471 1 C px
Vector 29 Occ=0.000000D+00 E= 7.390776D-02
MO Center= -6.0D-01, -5.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.255056 2 C s 109 -10.019484 4 C s
14 -9.122075 1 C s 15 -3.940318 1 C px
46 3.851272 2 C pz 111 -3.416858 4 C py
178 3.247455 10 H s 45 -2.696907 2 C py
168 -2.403997 9 H s 158 2.099702 8 H s
Vector 30 Occ=0.000000D+00 E= 8.496869D-02
MO Center= -1.5D-01, -3.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.074363 2 C s 14 -4.873309 1 C s
109 -3.946850 4 C s 45 -3.748986 2 C py
111 -2.288544 4 C py 16 2.029330 1 C py
128 -1.762810 5 H s 158 1.701273 8 H s
17 -1.309141 1 C pz 80 1.300707 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.889730D-02
MO Center= -1.3D-02, -7.1D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.114561 2 C s 109 -7.656550 4 C s
14 -3.828333 1 C s 80 -3.001087 3 Cl s
158 2.416252 8 H s 111 -2.360819 4 C py
46 2.127216 2 C pz 17 -2.003603 1 C pz
178 1.543996 10 H s 112 1.324123 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.077407D-01
MO Center= -3.5D-01, -1.0D+00, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853036 2 C s 109 -12.930978 4 C s
14 -12.573737 1 C s 44 -5.359471 2 C px
128 4.899068 5 H s 45 -3.774373 2 C py
15 -3.665081 1 C px 110 2.452772 4 C px
16 2.036524 1 C py 148 -1.838676 7 H s
Vector 33 Occ=0.000000D+00 E= 1.117064D-01
MO Center= 5.9D-02, -3.5D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.244942 2 C s 109 -7.426557 4 C s
14 -4.897766 1 C s 80 -4.623344 3 Cl s
45 -3.466940 2 C py 168 3.426936 9 H s
46 3.137701 2 C pz 111 -3.140390 4 C py
138 -2.843949 6 H s 158 -2.681298 8 H s
Vector 34 Occ=0.000000D+00 E= 1.154896D-01
MO Center= -1.9D-01, 3.2D-02, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -13.047519 4 C s 14 12.524857 1 C s
44 7.446549 2 C px 15 5.843550 1 C px
43 -4.264154 2 C s 111 -3.944369 4 C py
45 -3.794590 2 C py 168 3.211114 9 H s
128 -2.121542 5 H s 81 -1.694912 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.202390D-01
MO Center= 4.6D-01, 1.2D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.532522 4 C s 14 9.786580 1 C s
43 -8.413376 2 C s 44 7.171097 2 C px
45 -3.538041 2 C py 80 2.834379 3 Cl s
15 2.769946 1 C px 110 -1.851696 4 C px
39 1.742202 2 C s 82 -1.695861 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.264716D-01
MO Center= 3.8D-02, 4.1D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.561659 1 C s 109 -14.451942 4 C s
44 6.538293 2 C px 46 6.126729 2 C pz
45 -4.952076 2 C py 15 4.441800 1 C px
111 -4.416309 4 C py 17 -3.649327 1 C pz
158 3.370157 8 H s 16 2.854106 1 C py
Vector 37 Occ=0.000000D+00 E= 1.310946D-01
MO Center= -1.1D-01, -7.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.844773 2 C s 80 -11.554300 3 Cl s
46 6.716383 2 C pz 45 5.257618 2 C py
14 -3.961201 1 C s 109 -3.918794 4 C s
83 2.627197 3 Cl pz 17 -2.582488 1 C pz
44 1.785503 2 C px 128 1.729091 5 H s
Vector 38 Occ=0.000000D+00 E= 1.360021D-01
MO Center= -7.0D-01, -2.8D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.438900 1 C s 44 6.499733 2 C px
178 -5.001995 10 H s 109 -4.896674 4 C s
46 -4.406382 2 C pz 111 -2.987862 4 C py
43 2.603813 2 C s 148 -2.179108 7 H s
158 -2.077701 8 H s 168 -1.853537 9 H s
Vector 39 Occ=0.000000D+00 E= 1.498671D-01
MO Center= -5.7D-01, -2.1D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.973101 1 C s 43 -9.125019 2 C s
109 -6.066019 4 C s 178 6.037863 10 H s
46 4.531864 2 C pz 158 -3.591154 8 H s
168 -3.579519 9 H s 44 3.405498 2 C px
80 -2.306427 3 Cl s 16 -1.918213 1 C py
Vector 40 Occ=0.000000D+00 E= 1.528260D-01
MO Center= -4.5D-01, 3.9D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.251472 2 C s 109 -15.818513 4 C s
80 -5.580534 3 Cl s 44 4.098726 2 C px
148 3.892432 7 H s 178 -3.409585 10 H s
14 -3.253585 1 C s 168 -3.088993 9 H s
16 -2.834160 1 C py 45 -2.747982 2 C py
Vector 41 Occ=0.000000D+00 E= 1.583632D-01
MO Center= 4.5D-01, -7.2D-01, 8.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.946506 1 C s 43 -11.361542 2 C s
138 -8.383526 6 H s 110 7.388277 4 C px
15 7.020033 1 C px 148 5.672476 7 H s
17 4.334287 1 C pz 46 -3.988351 2 C pz
16 -3.579930 1 C py 80 3.049343 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.646632D-01
MO Center= 3.6D-01, -9.2D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.218119 2 C s 14 -16.484458 1 C s
109 -11.721215 4 C s 128 -8.822210 5 H s
111 -8.194497 4 C py 138 7.045172 6 H s
80 -5.062095 3 Cl s 110 -5.042481 4 C px
168 3.721078 9 H s 46 3.146690 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.810337D-01
MO Center= -5.0D-01, -1.5D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.987124 2 C s 109 -20.154231 4 C s
80 -9.057840 3 Cl s 110 6.525765 4 C px
128 6.003396 5 H s 14 -5.714050 1 C s
158 -5.328627 8 H s 148 4.068787 7 H s
17 3.749509 1 C pz 45 -3.278014 2 C py
Vector 44 Occ=0.000000D+00 E= 1.849028D-01
MO Center= -8.9D-01, -2.2D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.693638 2 C s 109 -20.755633 4 C s
14 -11.221451 1 C s 45 -7.655083 2 C py
80 7.244140 3 Cl s 168 -6.719529 9 H s
110 5.217777 4 C px 148 5.200334 7 H s
16 -4.629078 1 C py 44 -3.346467 2 C px
Vector 45 Occ=0.000000D+00 E= 2.148663D-01
MO Center= -1.1D+00, -1.0D+00, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.198423 2 C s 14 -8.922946 1 C s
109 -8.125228 4 C s 80 -4.990397 3 Cl s
105 -3.599195 4 C s 15 -3.265185 1 C px
158 -2.428021 8 H s 127 2.325886 5 H s
168 2.158549 9 H s 44 -2.030768 2 C px
Vector 46 Occ=0.000000D+00 E= 2.255281D-01
MO Center= -6.6D-01, -2.6D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.638303 2 C s 109 -26.700389 4 C s
14 -24.385374 1 C s 80 -10.744213 3 Cl s
46 9.383617 2 C pz 44 -5.699381 2 C px
45 -5.363075 2 C py 15 -5.190209 1 C px
110 4.241835 4 C px 178 4.182033 10 H s
Vector 47 Occ=0.000000D+00 E= 2.422170D-01
MO Center= -2.8D-01, -1.9D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.822341 3 Cl s 43 -9.866398 2 C s
109 -8.868359 4 C s 45 -7.737439 2 C py
14 6.511022 1 C s 46 -4.914574 2 C pz
111 -3.998094 4 C py 105 3.960376 4 C s
82 -3.844387 3 Cl py 64 -3.082438 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.573789D-01
MO Center= -1.9D-01, -3.2D-01, -4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.918874 2 C s 14 -9.847272 1 C s
80 -8.732647 3 Cl s 177 -4.316536 10 H s
15 -2.796204 1 C px 110 2.527493 4 C px
109 -2.276647 4 C s 82 2.225919 3 Cl py
39 -2.185059 2 C s 138 -2.134065 6 H s
Vector 49 Occ=0.000000D+00 E= 2.726724D-01
MO Center= 7.2D-02, -7.1D-01, -2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.786152 2 C s 14 -14.060464 1 C s
109 -9.454562 4 C s 110 -5.380751 4 C px
80 -4.962475 3 Cl s 10 -4.914688 1 C s
111 -4.765971 4 C py 44 4.444844 2 C px
138 4.158524 6 H s 128 -3.730840 5 H s
Vector 50 Occ=0.000000D+00 E= 2.992464D-01
MO Center= -8.9D-01, -4.3D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.867004 1 C s 109 -7.923348 4 C s
39 -6.983855 2 C s 10 6.436937 1 C s
157 -4.730527 8 H s 46 4.000270 2 C pz
147 -3.713097 7 H s 167 -3.685564 9 H s
105 3.410285 4 C s 43 -3.310025 2 C s
Vector 51 Occ=0.000000D+00 E= 3.089830D-01
MO Center= -2.3D-01, -8.7D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.948798 4 C s 110 -6.541047 4 C px
10 5.239516 1 C s 45 4.860019 2 C py
14 4.338191 1 C s 138 4.133096 6 H s
127 -4.076296 5 H s 147 -3.489274 7 H s
43 -3.348841 2 C s 137 3.355556 6 H s
Vector 52 Occ=0.000000D+00 E= 3.375193D-01
MO Center= -2.2D-01, -5.0D-01, -7.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.635082 2 C s 109 -28.383195 4 C s
80 -15.972073 3 Cl s 177 -6.728046 10 H s
110 6.339452 4 C px 39 6.208363 2 C s
14 -5.552040 1 C s 105 -4.323704 4 C s
157 -4.140598 8 H s 178 -4.155873 10 H s
Vector 53 Occ=0.000000D+00 E= 4.139709D-01
MO Center= -6.9D-01, 8.1D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.633542 1 C s 105 -5.061165 4 C s
6 -2.728180 1 C s 167 -2.556400 9 H s
39 2.260834 2 C s 16 -1.985673 1 C py
109 1.936165 4 C s 27 -1.553495 1 C dyy
29 -1.500497 1 C dzz 168 -1.496898 9 H s
Vector 54 Occ=0.000000D+00 E= 4.242926D-01
MO Center= -1.2D-01, 4.9D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.886716 2 C s 14 -8.878412 1 C s
109 -7.454659 4 C s 64 3.723210 3 Cl s
80 -3.596972 3 Cl s 105 -3.421638 4 C s
10 -2.770873 1 C s 39 -2.768070 2 C s
82 1.924994 3 Cl py 45 -1.598950 2 C py
Vector 55 Occ=0.000000D+00 E= 4.359352D-01
MO Center= 1.2D-01, -1.9D-01, -9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.558664 2 C s 105 -9.521028 4 C s
109 -8.528496 4 C s 14 -5.110223 1 C s
46 4.503744 2 C pz 80 -4.143398 3 Cl s
45 -3.651469 2 C py 101 3.436374 4 C s
110 3.349209 4 C px 44 -2.893637 2 C px
Vector 56 Occ=0.000000D+00 E= 4.405089D-01
MO Center= -2.9D-01, -4.2D-01, 6.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.366126 4 C s 43 6.038497 2 C s
111 -4.913646 4 C py 128 -4.440466 5 H s
10 -4.235364 1 C s 110 -3.337396 4 C px
44 3.184207 2 C px 138 2.875708 6 H s
127 -2.442132 5 H s 137 2.371138 6 H s
Vector 57 Occ=0.000000D+00 E= 4.728686D-01
MO Center= -2.0D-01, 2.8D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.640676 4 C s 105 3.521616 4 C s
10 -2.881136 1 C s 43 -2.675540 2 C s
46 2.595255 2 C pz 158 2.314325 8 H s
14 -2.289315 1 C s 17 -2.099381 1 C pz
177 1.760748 10 H s 16 -1.590517 1 C py
Vector 58 Occ=0.000000D+00 E= 4.873846D-01
MO Center= 3.5D-01, 4.2D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.144223 2 C s 14 -11.535620 1 C s
105 -7.886598 4 C s 39 7.776544 2 C s
80 -6.806053 3 Cl s 10 -5.938813 1 C s
44 -3.189521 2 C px 46 2.461160 2 C pz
101 2.408988 4 C s 78 2.363877 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.905616D-01
MO Center= 2.0D-01, -1.8D-01, 9.2D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.900795 4 C s 43 -10.894805 2 C s
45 4.015341 2 C py 105 -3.679264 4 C s
128 -2.315415 5 H s 46 -1.999278 2 C pz
44 -1.886404 2 C px 80 1.519389 3 Cl s
127 -1.513150 5 H s 41 -1.373683 2 C py
Vector 60 Occ=0.000000D+00 E= 4.987880D-01
MO Center= 2.6D-01, -1.9D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.776772 4 C s 105 -4.309553 4 C s
39 -3.865727 2 C s 10 3.267963 1 C s
138 -3.224797 6 H s 110 1.895726 4 C px
46 1.865299 2 C pz 101 1.781203 4 C s
137 -1.586010 6 H s 77 -1.435040 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.087028D-01
MO Center= 9.6D-02, -4.4D-02, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.837118 2 C s 39 -12.577425 2 C s
14 -11.605559 1 C s 10 8.499329 1 C s
109 -6.166461 4 C s 46 5.156769 2 C pz
105 4.113342 4 C s 35 3.685352 2 C s
44 -3.330228 2 C px 177 2.534974 10 H s
Vector 62 Occ=0.000000D+00 E= 5.156340D-01
MO Center= -5.7D-01, 1.6D-01, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.457329 1 C s 14 -7.453162 1 C s
109 5.568982 4 C s 46 -3.556641 2 C pz
44 -3.189626 2 C px 6 -2.636162 1 C s
40 2.632722 2 C px 17 2.447278 1 C pz
168 2.213641 9 H s 39 -2.008036 2 C s
Vector 63 Occ=0.000000D+00 E= 5.319866D-01
MO Center= 2.2D-01, -3.0D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.535395 2 C s 39 5.944754 2 C s
41 -2.645855 2 C py 80 2.237893 3 Cl s
128 2.114419 5 H s 44 -1.991953 2 C px
178 1.854773 10 H s 16 -1.819293 1 C py
110 1.824356 4 C px 107 -1.805606 4 C py
Vector 64 Occ=0.000000D+00 E= 5.553992D-01
MO Center= -9.6D-02, -9.7D-02, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.229999 2 C s 14 -8.598670 1 C s
39 -6.334670 2 C s 105 -5.195255 4 C s
109 -4.100309 4 C s 64 -3.546916 3 Cl s
10 -2.837536 1 C s 15 -2.198578 1 C px
35 1.944183 2 C s 158 1.840899 8 H s
Vector 65 Occ=0.000000D+00 E= 5.620721D-01
MO Center= 1.1D-01, -8.4D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.825426 2 C s 39 9.516921 2 C s
105 -8.657731 4 C s 80 -6.612668 3 Cl s
14 -6.221460 1 C s 109 -4.504990 4 C s
10 -4.125058 1 C s 177 -3.425907 10 H s
35 -2.726866 2 C s 101 2.620257 4 C s
Vector 66 Occ=0.000000D+00 E= 5.727230D-01
MO Center= -7.0D-01, -3.0D-01, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.893056 1 C s 43 -5.425976 2 C s
109 4.776202 4 C s 80 -4.470928 3 Cl s
64 3.699743 3 Cl s 14 3.494337 1 C s
110 -3.164805 4 C px 6 -2.970703 1 C s
44 2.513605 2 C px 105 -2.428446 4 C s
Vector 67 Occ=0.000000D+00 E= 5.822967D-01
MO Center= -5.0D-01, -7.2D-01, -5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.379402 2 C s 39 6.980254 2 C s
10 -6.631256 1 C s 109 -5.033094 4 C s
80 -2.886475 3 Cl s 46 1.986900 2 C pz
148 -1.908532 7 H s 6 1.897346 1 C s
35 -1.876383 2 C s 177 -1.789421 10 H s
Vector 68 Occ=0.000000D+00 E= 5.883744D-01
MO Center= -8.3D-01, -5.2D-01, -5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.314177 2 C s 10 -3.912491 1 C s
105 -3.893104 4 C s 109 2.793413 4 C s
177 -2.714330 10 H s 12 -2.372177 1 C py
157 2.281943 8 H s 147 2.027518 7 H s
13 -1.823113 1 C pz 168 1.797761 9 H s
Vector 69 Occ=0.000000D+00 E= 6.007834D-01
MO Center= -8.8D-01, -7.6D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.633806 2 C s 109 -7.948485 4 C s
39 4.229964 2 C s 105 -4.015462 4 C s
11 -3.420234 1 C px 14 -3.370901 1 C s
80 -3.000179 3 Cl s 168 2.769628 9 H s
46 2.669712 2 C pz 111 -2.560862 4 C py
Vector 70 Occ=0.000000D+00 E= 6.053276D-01
MO Center= -4.1D-01, -4.7D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.033359 2 C s 10 -5.235257 1 C s
43 -4.796075 2 C s 44 3.075034 2 C px
109 2.964141 4 C s 105 2.560869 4 C s
178 -2.333177 10 H s 11 -2.266336 1 C px
157 2.193175 8 H s 40 -2.059120 2 C px
Vector 71 Occ=0.000000D+00 E= 6.124772D-01
MO Center= -3.7D-01, -7.2D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.951313 2 C s 43 9.342868 2 C s
14 -5.910439 1 C s 105 -5.693328 4 C s
80 -3.492470 3 Cl s 177 -3.102746 10 H s
35 -2.571267 2 C s 10 -2.320857 1 C s
13 2.077461 1 C pz 158 2.050170 8 H s
Vector 72 Occ=0.000000D+00 E= 6.280660D-01
MO Center= 2.2D-01, -2.6D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.409647 2 C s 64 -6.408848 3 Cl s
109 -4.906073 4 C s 10 4.466312 1 C s
14 -3.710288 1 C s 80 3.121922 3 Cl s
63 2.340915 3 Cl s 177 -2.270990 10 H s
39 2.235136 2 C s 45 -1.836131 2 C py
Vector 73 Occ=0.000000D+00 E= 6.355170D-01
MO Center= 1.3D-01, -5.5D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.773309 2 C s 109 -8.536299 4 C s
64 -6.904109 3 Cl s 14 -5.689313 1 C s
39 4.552432 2 C s 177 -3.387614 10 H s
80 3.207947 3 Cl s 107 -2.511409 4 C py
63 2.457743 3 Cl s 127 -2.410534 5 H s
Vector 74 Occ=0.000000D+00 E= 6.522482D-01
MO Center= 1.2D-01, -1.2D+00, -8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.460675 2 C s 109 -11.036787 4 C s
39 7.977445 2 C s 110 5.177862 4 C px
137 -4.422358 6 H s 127 3.963946 5 H s
64 -3.894537 3 Cl s 106 3.803491 4 C px
45 -3.401053 2 C py 105 -2.559188 4 C s
Vector 75 Occ=0.000000D+00 E= 6.754871D-01
MO Center= -4.2D-02, -7.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.359542 1 C s 105 8.509596 4 C s
43 -7.571802 2 C s 39 -7.462854 2 C s
109 -6.969311 4 C s 80 6.409822 3 Cl s
64 -4.301444 3 Cl s 41 3.998670 2 C py
45 -3.891183 2 C py 107 3.609916 4 C py
Vector 76 Occ=0.000000D+00 E= 6.939371D-01
MO Center= -7.8D-01, -4.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.457203 1 C s 39 9.693702 2 C s
105 -7.777210 4 C s 80 -5.311473 3 Cl s
10 5.273513 1 C s 157 -4.680158 8 H s
147 -3.991647 7 H s 41 -3.030885 2 C py
167 -2.975141 9 H s 109 2.901123 4 C s
Vector 77 Occ=0.000000D+00 E= 7.344469D-01
MO Center= -3.1D-01, -3.4D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.166938 2 C s 109 -16.444306 4 C s
39 -15.966610 2 C s 80 -9.525988 3 Cl s
10 7.543234 1 C s 14 -7.352204 1 C s
35 5.014164 2 C s 177 -3.679702 10 H s
46 3.397462 2 C pz 105 3.256641 4 C s
Vector 78 Occ=0.000000D+00 E= 7.456957D-01
MO Center= 5.0D-02, -3.8D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.278300 1 C s 43 -5.135182 2 C s
64 -4.853785 3 Cl s 80 4.582326 3 Cl s
14 -4.018489 1 C s 40 3.920698 2 C px
109 3.194619 4 C s 11 2.694244 1 C px
6 -2.225084 1 C s 110 -2.216439 4 C px
Vector 79 Occ=0.000000D+00 E= 7.786721D-01
MO Center= 1.1D-02, -2.3D-01, -7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.327369 2 C s 105 -3.014047 4 C s
107 -2.582659 4 C py 106 -2.004823 4 C px
12 1.975723 1 C py 43 -1.918799 2 C s
126 -1.738193 5 H s 14 1.702239 1 C s
128 1.694763 5 H s 109 1.672771 4 C s
Vector 80 Occ=0.000000D+00 E= 8.024979D-01
MO Center= -4.5D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.380940 2 C s 14 -11.912439 1 C s
39 -10.864260 2 C s 10 9.118237 1 C s
80 -4.301617 3 Cl s 11 3.043153 1 C px
35 2.758344 2 C s 64 2.716123 3 Cl s
15 -2.616724 1 C px 40 2.474414 2 C px
Vector 81 Occ=0.000000D+00 E= 8.528442D-01
MO Center= -3.1D-01, -5.9D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.501219 2 C s 109 -7.646789 4 C s
39 -4.908428 2 C s 64 3.656604 3 Cl s
105 3.306156 4 C s 80 -3.125562 3 Cl s
14 -2.794220 1 C s 10 -2.029786 1 C s
42 -1.791134 2 C pz 40 -1.744899 2 C px
Vector 82 Occ=0.000000D+00 E= 8.870726D-01
MO Center= -7.4D-02, -1.3D-01, 5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.852930 2 C s 64 6.837918 3 Cl s
39 -5.557777 2 C s 80 -3.503445 3 Cl s
109 -3.461357 4 C s 63 -2.525493 3 Cl s
14 -1.697151 1 C s 10 -1.615412 1 C s
106 -1.604765 4 C px 95 -1.555459 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.099470D-01
MO Center= -2.6D-01, -4.9D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.464685 2 C s 109 -3.624447 4 C s
64 -3.075189 3 Cl s 41 1.878236 2 C py
105 1.780817 4 C s 110 1.747100 4 C px
42 -1.704497 2 C pz 176 -1.245938 10 H s
63 1.159824 3 Cl s 14 -1.119019 1 C s
Vector 84 Occ=0.000000D+00 E= 9.439152D-01
MO Center= -1.2D-01, -1.2D+00, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.990801 2 C s 40 -2.530426 2 C px
109 -2.373001 4 C s 106 2.090132 4 C px
80 -1.680202 3 Cl s 107 1.608010 4 C py
136 -1.467949 6 H s 138 1.184801 6 H s
110 -1.150861 4 C px 46 1.113424 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.875900D-01
MO Center= -8.2D-02, -9.5D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.668906 2 C s 64 -2.888157 3 Cl s
10 -2.444074 1 C s 109 -2.090147 4 C s
43 -1.669424 2 C s 14 1.569440 1 C s
41 -1.267049 2 C py 80 1.245815 3 Cl s
58 -1.081577 2 C dzz 101 -1.072199 4 C s
Vector 86 Occ=0.000000D+00 E= 9.959490D-01
MO Center= -2.8D-01, -8.8D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.825265 2 C s 109 -3.928747 4 C s
39 2.900389 2 C s 42 1.831796 2 C pz
40 -1.814211 2 C px 80 -1.754774 3 Cl s
64 -1.732649 3 Cl s 10 -1.617018 1 C s
11 -1.593588 1 C px 46 1.326100 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.047506D+00
MO Center= -4.6D-01, -3.6D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.968596 3 Cl s 10 3.866412 1 C s
43 -2.861110 2 C s 42 2.181756 2 C pz
6 -2.027611 1 C s 41 1.428161 2 C py
105 1.410981 4 C s 109 1.399792 4 C s
27 -1.257933 1 C dyy 63 1.259853 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.054875D+00
MO Center= 2.7D-02, -8.4D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.991010 2 C s 42 4.598216 2 C pz
64 -4.305409 3 Cl s 10 -2.504579 1 C s
35 -2.301600 2 C s 13 -2.002929 1 C pz
107 -1.867056 4 C py 176 1.775985 10 H s
128 1.631875 5 H s 58 -1.493355 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.096589D+00
MO Center= -7.4D-01, -3.0D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.454773 2 C s 105 -5.386756 4 C s
109 -4.830571 4 C s 14 -3.522473 1 C s
80 -3.047033 3 Cl s 46 2.866559 2 C pz
39 1.993567 2 C s 12 -1.794327 1 C py
101 1.775217 4 C s 107 -1.650176 4 C py
Vector 90 Occ=0.000000D+00 E= 1.129460D+00
MO Center= -3.9D-01, -8.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.847440 1 C s 43 -5.128700 2 C s
64 3.963209 3 Cl s 40 -2.285487 2 C px
44 2.014777 2 C px 63 -1.303751 3 Cl s
15 1.217118 1 C px 80 -1.138135 3 Cl s
123 -1.134050 4 C dyz 177 1.115254 10 H s
Vector 91 Occ=0.000000D+00 E= 1.153883D+00
MO Center= -5.0D-01, -5.2D-01, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.699056 2 C s 41 4.990201 2 C py
109 -4.285779 4 C s 12 -2.770497 1 C py
42 -2.769829 2 C pz 64 -2.170965 3 Cl s
105 2.113480 4 C s 45 -1.925889 2 C py
39 -1.817086 2 C s 13 1.544444 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.168137D+00
MO Center= -6.6D-01, -7.2D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.117766 4 C s 13 3.539757 1 C pz
39 -3.449210 2 C s 101 -2.902500 4 C s
42 -2.831549 2 C pz 119 -2.199672 4 C dxx
109 -2.086112 4 C s 124 -1.943704 4 C dzz
156 -1.798137 8 H s 17 -1.540437 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.194788D+00
MO Center= -1.0D+00, -3.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.153276 2 C s 39 7.177518 2 C s
10 -6.544508 1 C s 105 -4.679367 4 C s
109 -4.368322 4 C s 14 -4.016721 1 C s
64 -3.804703 3 Cl s 80 -3.093614 3 Cl s
46 2.984017 2 C pz 6 2.735406 1 C s
Vector 94 Occ=0.000000D+00 E= 1.226920D+00
MO Center= -6.4D-01, -6.2D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.201678 1 C s 43 -3.035919 2 C s
109 2.659498 4 C s 14 2.367049 1 C s
41 -2.331146 2 C py 12 1.942305 1 C py
6 -1.685156 1 C s 29 -1.650927 1 C dzz
42 -1.613994 2 C pz 11 1.477243 1 C px
Vector 95 Occ=0.000000D+00 E= 1.252692D+00
MO Center= -2.2D-01, -8.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.189934 2 C s 105 -9.358347 4 C s
14 -5.328428 1 C s 10 4.606354 1 C s
109 -4.488000 4 C s 101 4.283104 4 C s
124 2.925947 4 C dzz 107 -2.879412 4 C py
46 2.741893 2 C pz 119 2.672089 4 C dxx
Vector 96 Occ=0.000000D+00 E= 1.258521D+00
MO Center= -3.2D-01, -6.1D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.938040 2 C s 105 -3.639354 4 C s
64 -3.360637 3 Cl s 10 3.032521 1 C s
101 2.379384 4 C s 124 1.869775 4 C dzz
119 1.582097 4 C dxx 42 1.571716 2 C pz
176 1.555028 10 H s 13 1.546323 1 C pz
Vector 97 Occ=0.000000D+00 E= 1.293550D+00
MO Center= -7.1D-01, -7.1D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.323844 2 C s 10 -10.324288 1 C s
109 -7.320945 4 C s 14 -4.935350 1 C s
105 -4.590647 4 C s 39 4.395047 2 C s
11 -4.248756 1 C px 80 -4.115898 3 Cl s
27 2.927916 1 C dyy 6 2.789596 1 C s
Vector 98 Occ=0.000000D+00 E= 1.304335D+00
MO Center= -2.3D-01, -7.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.594578 2 C s 105 -3.512019 4 C s
109 3.357591 4 C s 43 -3.032038 2 C s
40 2.630006 2 C px 64 -2.383928 3 Cl s
107 -2.372052 4 C py 10 2.303176 1 C s
110 -2.281530 4 C px 11 2.080259 1 C px
Vector 99 Occ=0.000000D+00 E= 1.326329D+00
MO Center= -6.6D-01, -6.4D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.745752 4 C s 39 -7.712175 2 C s
109 -6.372229 4 C s 41 4.206456 2 C py
10 -4.072497 1 C s 107 2.884306 4 C py
45 -2.466473 2 C py 106 -2.275433 4 C px
40 -1.825715 2 C px 12 1.807384 1 C py
Vector 100 Occ=0.000000D+00 E= 1.356907D+00
MO Center= -7.0D-01, -3.5D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.837239 2 C s 40 -5.085829 2 C px
6 -3.421740 1 C s 24 -3.136037 1 C dxx
44 2.341033 2 C px 58 -2.309081 2 C dzz
27 -2.287952 1 C dyy 176 1.680932 10 H s
14 1.653260 1 C s 35 -1.592875 2 C s
Vector 101 Occ=0.000000D+00 E= 1.374832D+00
MO Center= -4.8D-01, -4.7D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.304819 2 C s 43 -2.494892 2 C s
119 -2.343729 4 C dxx 64 -2.258182 3 Cl s
136 2.015798 6 H s 28 1.891331 1 C dyz
146 1.797749 7 H s 57 -1.775821 2 C dyz
105 1.762479 4 C s 24 -1.625051 1 C dxx
Vector 102 Occ=0.000000D+00 E= 1.397706D+00
MO Center= -5.0D-01, -6.1D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093550 1 C s 11 2.162424 1 C px
35 -2.113643 2 C s 53 -2.063686 2 C dxx
105 -1.960662 4 C s 10 -1.926019 1 C s
43 -1.829985 2 C s 101 1.706116 4 C s
123 -1.665485 4 C dyz 122 1.535435 4 C dyy
Vector 103 Occ=0.000000D+00 E= 1.433115D+00
MO Center= -3.0D-01, -9.6D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.709598 2 C s 10 -5.478731 1 C s
43 3.681076 2 C s 105 -3.267690 4 C s
101 3.123964 4 C s 122 2.857877 4 C dyy
120 -2.414059 4 C dxy 56 -2.358646 2 C dyy
80 -2.317462 3 Cl s 177 -2.246731 10 H s
Vector 104 Occ=0.000000D+00 E= 1.465139D+00
MO Center= -5.3D-01, -3.1D-01, -6.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.871483 2 C s 105 -3.222740 4 C s
35 -2.481579 2 C s 10 -2.304228 1 C s
57 2.176011 2 C dyz 56 -2.153903 2 C dyy
147 1.955947 7 H s 43 1.819328 2 C s
41 -1.712295 2 C py 58 -1.671789 2 C dzz
Vector 105 Occ=0.000000D+00 E= 1.473229D+00
MO Center= -3.2D-01, -6.3D-01, -5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.112278 2 C s 10 -7.217311 1 C s
39 5.108874 2 C s 109 -4.795006 4 C s
29 3.901846 1 C dzz 6 3.713387 1 C s
14 -2.970239 1 C s 177 -2.960253 10 H s
24 2.751355 1 C dxx 80 -2.564115 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.487186D+00
MO Center= -1.3D+00, -4.4D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.189535 8 H s 14 -3.402021 1 C s
10 3.265745 1 C s 13 -2.936446 1 C pz
29 -2.646408 1 C dzz 176 -2.625138 10 H s
157 2.296931 8 H s 164 -2.295454 8 H pz
42 -2.029881 2 C pz 9 -1.972221 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.508247D+00
MO Center= -4.8D-02, -1.0D+00, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.087326 2 C s 39 -8.833081 2 C s
10 6.392580 1 C s 14 -3.979647 1 C s
35 3.712862 2 C s 126 -3.189543 5 H s
58 3.007250 2 C dzz 56 2.958345 2 C dyy
6 -2.852421 1 C s 120 2.685871 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.528066D+00
MO Center= -4.8D-01, -7.9D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.742630 1 C s 10 -5.100299 1 C s
105 4.789063 4 C s 39 -4.341524 2 C s
43 -4.062970 2 C s 166 -3.564163 9 H s
6 3.102932 1 C s 27 2.550986 1 C dyy
29 2.235708 1 C dzz 12 -2.041275 1 C py
Vector 109 Occ=0.000000D+00 E= 1.548776D+00
MO Center= -2.9D-01, -9.4D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899743 1 C s 105 3.911658 4 C s
166 3.367843 9 H s 39 -3.257468 2 C s
6 -2.892575 1 C s 25 -2.679125 1 C dxy
27 -2.434018 1 C dyy 24 -2.157928 1 C dxx
54 -1.989898 2 C dxy 29 -1.950527 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.566657D+00
MO Center= 1.7D-01, -6.5D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.208542 2 C s 109 -9.087693 4 C s
105 8.618131 4 C s 122 -4.314398 4 C dyy
39 -4.060047 2 C s 35 3.669177 2 C s
176 -3.595213 10 H s 58 3.436541 2 C dzz
126 2.958821 5 H s 101 -2.818415 4 C s
Vector 111 Occ=0.000000D+00 E= 1.597704D+00
MO Center= -3.8D-01, -6.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.208053 2 C s 109 -6.692124 4 C s
39 -5.037472 2 C s 14 -4.401344 1 C s
105 -4.278378 4 C s 80 -3.984845 3 Cl s
35 3.511142 2 C s 10 3.487123 1 C s
176 -3.104010 10 H s 58 2.787221 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.620986D+00
MO Center= -3.8D-01, -5.9D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.323947 2 C s 10 -7.641176 1 C s
43 -6.146953 2 C s 105 -3.734861 4 C s
56 -3.642951 2 C dyy 109 3.643195 4 C s
35 -3.606811 2 C s 58 -3.474576 2 C dzz
54 -2.606553 2 C dxy 53 -2.404853 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.637370D+00
MO Center= -1.3D+00, -3.7D-01, -5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.522803 2 C s 14 7.974500 1 C s
105 -5.894718 4 C s 35 -3.674731 2 C s
43 -3.589303 2 C s 10 3.447413 1 C s
58 -2.984315 2 C dzz 55 2.910788 2 C dxz
11 -2.889429 1 C px 147 -2.631100 7 H s
Vector 114 Occ=0.000000D+00 E= 1.697306D+00
MO Center= -7.6D-01, -7.8D-01, -3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.880702 2 C s 14 5.829757 1 C s
6 5.604155 1 C s 10 -5.156852 1 C s
27 4.146432 1 C dyy 146 -3.893758 7 H s
109 -3.839847 4 C s 29 3.093756 1 C dzz
136 3.025838 6 H s 64 -2.950360 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.772238D+00
MO Center= -1.3D-01, -7.2D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.655386 3 Cl s 101 -4.154559 4 C s
136 4.102734 6 H s 126 3.859670 5 H s
119 -3.631942 4 C dxx 122 -2.895321 4 C dyy
39 -2.725728 2 C s 53 2.666266 2 C dxx
120 -2.543792 4 C dxy 55 2.360921 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.810272D+00
MO Center= 5.4D-01, 8.7D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.578768 3 Cl s 80 -6.832543 3 Cl s
39 -6.077401 2 C s 95 -4.911866 3 Cl dzz
90 -4.836367 3 Cl dxx 93 -4.807807 3 Cl dyy
43 4.068949 2 C s 35 2.528907 2 C s
58 1.899946 2 C dzz 63 -1.848045 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.357546D+00
MO Center= 4.2D-01, 9.1D-01, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.058081 2 C s 14 2.039219 1 C s
74 1.950567 3 Cl px 71 -1.738362 3 Cl px
10 -1.331079 1 C s 77 -1.160063 3 Cl px
109 -1.074022 4 C s 44 0.732610 2 C px
65 0.676836 3 Cl px 35 -0.666166 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369414D+00
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.790502 2 C s 109 -2.342973 4 C s
76 1.774122 3 Cl pz 73 -1.586333 3 Cl pz
39 -1.434138 2 C s 75 -1.309779 3 Cl py
72 1.159425 3 Cl py 79 -1.076384 3 Cl pz
80 -1.058692 3 Cl s 78 0.783886 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448032D+00
MO Center= 5.0D-01, 8.9D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.957731 2 C s 39 3.093422 2 C s
14 -2.487955 1 C s 10 -1.998737 1 C s
109 -1.886468 4 C s 105 -1.409787 4 C s
46 1.134810 2 C pz 85 0.947377 3 Cl dxy
6 0.763739 1 C s 80 -0.734886 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474197D+00
MO Center= 5.2D-01, 9.0D-01, 4.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.494609 2 C s 105 -2.351753 4 C s
80 -1.830338 3 Cl s 109 -1.396246 4 C s
10 1.183103 1 C s 41 -1.041058 2 C py
86 -1.009458 3 Cl dxz 39 0.968226 2 C s
46 0.955004 2 C pz 88 0.811059 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.512917D+00
MO Center= 5.3D-01, 8.7D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.227766 2 C s 14 -2.106823 1 C s
80 -2.014950 3 Cl s 75 -1.632693 3 Cl py
42 -1.415972 2 C pz 72 1.168598 3 Cl py
76 -1.059990 3 Cl pz 86 1.017150 3 Cl dxz
10 -0.911985 1 C s 45 0.849414 2 C py
Vector 122 Occ=0.000000D+00 E= 2.540327D+00
MO Center= 6.8D-02, 7.1D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.356859 8 H s 40 -1.258603 2 C px
39 1.200509 2 C s 10 -1.090213 1 C s
14 1.016073 1 C s 85 0.926839 3 Cl dxy
88 -0.875294 3 Cl dyz 42 0.814857 2 C pz
91 -0.811433 3 Cl dxy 80 -0.793583 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.592264D+00
MO Center= 5.0D-01, 7.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.511362 2 C s 105 -1.443512 4 C s
41 -1.130953 2 C py 14 1.060834 1 C s
95 1.037666 3 Cl dzz 42 1.018112 2 C pz
64 -0.996369 3 Cl s 43 -0.918179 2 C s
56 -0.844443 2 C dyy 110 0.811523 4 C px
Vector 124 Occ=0.000000D+00 E= 2.668333D+00
MO Center= -9.6D-01, -1.2D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.851245 2 C s 39 -3.602368 2 C s
109 -3.255260 4 C s 14 -3.033308 1 C s
146 -2.667386 7 H s 176 2.468228 10 H s
13 -2.004408 1 C pz 166 -1.847776 9 H s
156 1.769154 8 H s 6 1.405353 1 C s
Vector 125 Occ=0.000000D+00 E= 2.744859D+00
MO Center= -4.3D-01, -5.6D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.663795 4 C s 136 3.204187 6 H s
166 -3.031407 9 H s 43 -1.611104 2 C s
12 -1.527962 1 C py 146 1.236537 7 H s
168 1.210518 9 H s 14 -1.163495 1 C s
101 -1.147296 4 C s 119 -1.094310 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.749825D+00
MO Center= 2.9D-01, -1.9D-01, 5.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.466481 2 C s 64 -4.888675 3 Cl s
109 -4.100969 4 C s 39 3.099768 2 C s
126 -2.664050 5 H s 101 1.819346 4 C s
41 1.682100 2 C py 14 -1.666577 1 C s
136 -1.489975 6 H s 45 -1.329720 2 C py
Vector 127 Occ=0.000000D+00 E= 2.811515D+00
MO Center= 5.1D-02, -6.9D-01, -8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.678424 3 Cl s 126 -3.599862 5 H s
101 2.211481 4 C s 136 -1.868814 6 H s
39 -1.435056 2 C s 119 1.399021 4 C dxx
122 1.317646 4 C dyy 109 -1.304816 4 C s
63 -1.179005 3 Cl s 146 1.159022 7 H s
Vector 128 Occ=0.000000D+00 E= 2.860095D+00
MO Center= -1.7D-02, -7.5D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.091616 2 C s 14 -2.802274 1 C s
176 2.592662 10 H s 39 -2.383474 2 C s
10 2.226198 1 C s 156 -2.100054 8 H s
146 -1.655806 7 H s 64 1.090258 3 Cl s
109 -1.040503 4 C s 104 0.995929 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.892937D+00
MO Center= 4.5D-02, -9.9D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.015874 6 H s 126 2.898728 5 H s
106 2.596593 4 C px 146 2.498815 7 H s
110 -1.908665 4 C px 43 -1.858556 2 C s
14 1.749528 1 C s 109 1.560439 4 C s
138 1.425419 6 H s 12 -1.377548 1 C py
Vector 130 Occ=0.000000D+00 E= 2.960364D+00
MO Center= -3.9D-01, -6.6D-01, -6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.543446 1 C s 43 -3.363610 2 C s
166 2.849236 9 H s 136 2.310519 6 H s
10 -2.016503 1 C s 176 1.963643 10 H s
101 -1.520128 4 C s 109 1.283008 4 C s
122 -1.284401 4 C dyy 126 1.274969 5 H s
Vector 131 Occ=0.000000D+00 E= 2.993330D+00
MO Center= -5.3D-02, -7.1D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.199191 10 H s 156 -2.436193 8 H s
43 2.184082 2 C s 35 -1.534832 2 C s
14 -1.322700 1 C s 53 -1.242964 2 C dxx
136 -1.213095 6 H s 101 1.167831 4 C s
42 1.104373 2 C pz 6 1.095859 1 C s
Vector 132 Occ=0.000000D+00 E= 3.043692D+00
MO Center= -5.1D-01, -6.3D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.839118 8 H s 10 2.810220 1 C s
166 -2.114807 9 H s 126 1.257689 5 H s
14 -1.162431 1 C s 6 1.126689 1 C s
146 -1.016153 7 H s 105 -0.995703 4 C s
164 0.992624 8 H pz 24 0.932635 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.161933D+00
MO Center= -5.5D-01, -5.9D-01, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.484146 7 H s 10 -1.895625 1 C s
136 1.609797 6 H s 12 -1.097124 1 C py
105 -1.050199 4 C s 80 -0.978954 3 Cl s
101 -0.766942 4 C s 126 0.713544 5 H s
25 0.696642 1 C dxy 145 -0.671796 7 H s
Vector 134 Occ=0.000000D+00 E= 3.215247D+00
MO Center= -1.4D+00, -4.6D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.268303 2 C s 156 1.962099 8 H s
166 -1.813534 9 H s 13 -1.407990 1 C pz
26 1.281388 1 C dxz 109 -1.258683 4 C s
146 -1.004410 7 H s 17 0.972466 1 C pz
39 -0.947961 2 C s 20 -0.855018 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.242380D+00
MO Center= -5.7D-01, -4.7D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.750850 5 H s 166 1.715248 9 H s
109 -1.058709 4 C s 25 -1.017851 1 C dxy
103 1.012448 4 C py 122 -0.954836 4 C dyy
10 -0.833535 1 C s 146 -0.814666 7 H s
19 0.808879 1 C dxy 176 -0.787538 10 H s
Vector 136 Occ=0.000000D+00 E= 3.292936D+00
MO Center= 9.2D-03, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.862666 2 C s 109 -2.374465 4 C s
64 -1.102657 3 Cl s 146 -0.885991 7 H s
42 0.824091 2 C pz 176 0.824613 10 H s
115 -0.819510 4 C dxz 123 0.821429 4 C dyz
107 -0.789923 4 C py 156 -0.787091 8 H s
Vector 137 Occ=0.000000D+00 E= 3.361703D+00
MO Center= 2.1D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.535152 2 C s 10 -3.046297 1 C s
109 -2.534121 4 C s 14 -1.834757 1 C s
120 1.603338 4 C dxy 39 1.551370 2 C s
40 -1.344107 2 C px 127 1.130367 5 H s
41 -1.078953 2 C py 176 1.051237 10 H s
Vector 138 Occ=0.000000D+00 E= 3.423722D+00
MO Center= -3.6D-01, -7.8D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.998812 1 C s 11 1.996774 1 C px
40 1.963836 2 C px 43 -1.955594 2 C s
39 -1.596726 2 C s 109 1.577049 4 C s
24 1.172709 1 C dxx 53 -1.042824 2 C dxx
156 -1.016882 8 H s 44 -0.926330 2 C px
Vector 139 Occ=0.000000D+00 E= 3.438152D+00
MO Center= 2.3D-01, -1.1D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.178150 2 C s 105 -1.757716 4 C s
42 -1.671257 2 C pz 176 -1.159471 10 H s
14 -1.151824 1 C s 177 -1.120259 10 H s
64 1.070073 3 Cl s 115 1.062547 4 C dxz
121 -1.018352 4 C dxz 117 -0.850772 4 C dyz
Vector 140 Occ=0.000000D+00 E= 3.464322D+00
MO Center= 4.4D-02, -6.3D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.484920 2 C s 105 -3.335579 4 C s
176 2.925290 10 H s 42 2.719472 2 C pz
38 2.041750 2 C pz 57 1.918839 2 C dyz
101 1.763755 4 C s 35 -1.673041 2 C s
58 -1.649802 2 C dzz 10 -1.391233 1 C s
Vector 141 Occ=0.000000D+00 E= 3.481636D+00
MO Center= -6.3D-01, -5.2D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.110802 2 C s 10 -2.621803 1 C s
40 -2.476937 2 C px 11 -1.886186 1 C px
43 -1.814859 2 C s 136 1.708895 6 H s
14 1.623422 1 C s 126 1.628972 5 H s
41 -1.333828 2 C py 53 1.160487 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.495216D+00
MO Center= -5.4D-01, -6.2D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.096455 1 C s 105 -3.611848 4 C s
109 2.989114 4 C s 6 -2.716852 1 C s
41 -2.513353 2 C py 11 2.402163 1 C px
146 2.109666 7 H s 27 -1.976865 1 C dyy
29 -1.792004 1 C dzz 43 -1.735050 2 C s
Vector 143 Occ=0.000000D+00 E= 3.523355D+00
MO Center= -6.3D-01, -7.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.127290 2 C s 14 -1.640840 1 C s
28 -1.260371 1 C dyz 26 1.160997 1 C dxz
55 1.039714 2 C dxz 105 -0.996443 4 C s
57 0.963647 2 C dyz 41 -0.928248 2 C py
25 0.912289 1 C dxy 80 -0.907649 3 Cl s
Vector 144 Occ=0.000000D+00 E= 3.564988D+00
MO Center= -9.4D-01, -4.9D-01, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.597851 2 C s 109 -2.788031 4 C s
42 -2.176486 2 C pz 26 1.584702 1 C dxz
13 1.513012 1 C pz 40 -1.419885 2 C px
176 -1.278307 10 H s 27 -1.159369 1 C dyy
20 -1.148491 1 C dxz 39 -1.061578 2 C s
Vector 145 Occ=0.000000D+00 E= 3.566265D+00
MO Center= -7.4D-01, -4.1D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.413816 2 C s 166 1.881725 9 H s
9 1.728857 1 C pz 10 -1.549950 1 C s
156 -1.501783 8 H s 13 1.442036 1 C pz
41 -1.348229 2 C py 12 1.323641 1 C py
57 -1.280543 2 C dyz 54 1.122709 2 C dxy
Vector 146 Occ=0.000000D+00 E= 3.614025D+00
MO Center= -3.6D-01, -4.8D-01, -4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.871899 1 C s 166 -1.879343 9 H s
14 -1.851761 1 C s 146 -1.758138 7 H s
54 1.635534 2 C dxy 27 1.358086 1 C dyy
9 -1.310464 1 C pz 41 -1.239051 2 C py
25 1.176334 1 C dxy 126 1.140983 5 H s
Vector 147 Occ=0.000000D+00 E= 3.622211D+00
MO Center= -1.6D-01, -5.3D-01, -4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.917836 2 C s 166 -2.382843 9 H s
176 -2.190187 10 H s 14 -2.096828 1 C s
6 2.076107 1 C s 109 -1.773890 4 C s
58 1.625290 2 C dzz 55 1.570970 2 C dxz
27 1.437102 1 C dyy 49 -1.235712 2 C dxz
Vector 148 Occ=0.000000D+00 E= 3.670359D+00
MO Center= -7.1D-01, -4.6D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.627534 7 H s 109 2.423561 4 C s
156 2.182184 8 H s 39 2.005409 2 C s
43 -1.964704 2 C s 9 -1.836010 1 C pz
126 1.803231 5 H s 105 -1.780651 4 C s
8 1.634570 1 C py 54 -1.518843 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.680958D+00
MO Center= -4.7D-01, -4.4D-01, -4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.344998 8 H s 39 3.103843 2 C s
105 -2.545825 4 C s 54 -2.195167 2 C dxy
29 1.987189 1 C dzz 107 -1.814416 4 C py
6 1.774023 1 C s 9 1.665216 1 C pz
41 -1.603938 2 C py 40 1.572848 2 C px
Vector 150 Occ=0.000000D+00 E= 3.737223D+00
MO Center= -7.2D-01, -4.6D-01, -4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.342745 2 C s 166 3.187636 9 H s
28 -2.830583 1 C dyz 8 2.086495 1 C py
57 2.056616 2 C dyz 146 -2.028348 7 H s
12 1.792252 1 C py 126 1.575302 5 H s
103 1.398364 4 C py 14 -1.356345 1 C s
Vector 151 Occ=0.000000D+00 E= 3.794480D+00
MO Center= -4.9D-02, -7.8D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.090803 2 C s 126 -3.649531 5 H s
109 -3.281846 4 C s 176 -3.187187 10 H s
101 2.974378 4 C s 120 2.782464 4 C dxy
55 -2.611453 2 C dxz 58 2.495256 2 C dzz
35 2.428345 2 C s 39 -2.222059 2 C s
Vector 152 Occ=0.000000D+00 E= 3.814407D+00
MO Center= -1.5D+00, -4.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.782200 6 H s 146 -1.619335 7 H s
119 -1.354993 4 C dxx 8 1.107805 1 C py
28 -1.017895 1 C dyz 156 -1.005281 8 H s
102 -0.998356 4 C px 25 -0.907870 1 C dxy
10 0.767263 1 C s 39 0.769042 2 C s
Vector 153 Occ=0.000000D+00 E= 3.850343D+00
MO Center= -4.5D-01, -1.0D+00, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.286908 2 C s 136 -3.975607 6 H s
109 -3.493342 4 C s 119 2.822334 4 C dxx
102 2.387523 4 C px 121 1.834708 4 C dxz
39 -1.753304 2 C s 101 1.610578 4 C s
146 1.587266 7 H s 142 1.423135 6 H px
Vector 154 Occ=0.000000D+00 E= 3.935077D+00
MO Center= -7.6D-01, -6.6D-01, -6.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.209681 2 C s 14 -4.468534 1 C s
176 -1.535525 10 H s 105 -1.428053 4 C s
11 1.217139 1 C px 177 -1.084227 10 H s
55 -1.056530 2 C dxz 40 1.035186 2 C px
15 -1.015728 1 C px 7 0.954462 1 C px
Vector 155 Occ=0.000000D+00 E= 3.955607D+00
MO Center= -3.0D-01, -1.2D+00, -3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.237709 2 C s 109 -1.882916 4 C s
39 1.592580 2 C s 14 -1.231080 1 C s
10 -0.820429 1 C s 105 -0.820096 4 C s
136 0.796393 6 H s 106 0.728496 4 C px
25 -0.716664 1 C dxy 102 -0.704109 4 C px
Vector 156 Occ=0.000000D+00 E= 3.992444D+00
MO Center= 3.0D-01, -1.8D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.124425 2 C s 105 1.053318 4 C s
109 -0.908273 4 C s 131 -0.876850 5 H pz
134 0.753171 5 H pz 80 -0.728690 3 Cl s
108 -0.678475 4 C pz 120 -0.646735 4 C dxy
11 -0.642000 1 C px 64 -0.588345 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.021696D+00
MO Center= 8.8D-01, -1.7D+00, 5.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.576840 1 C s 43 1.125509 2 C s
80 -1.118658 3 Cl s 109 -0.993939 4 C s
141 -0.841748 6 H pz 115 0.777506 4 C dxz
121 -0.761164 4 C dxz 144 0.750004 6 H pz
44 0.630097 2 C px 64 0.540041 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.049314D+00
MO Center= -9.8D-01, -4.2D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.797158 1 C s 43 -2.290129 2 C s
146 -1.445303 7 H s 105 1.245805 4 C s
39 -1.104507 2 C s 11 -1.072930 1 C px
6 0.960672 1 C s 7 -0.846581 1 C px
126 0.827105 5 H s 153 0.794041 7 H py
Vector 159 Occ=0.000000D+00 E= 4.064206D+00
MO Center= -1.1D+00, -6.2D-01, -3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.843759 2 C s 105 -1.384938 4 C s
46 1.096798 2 C pz 109 -1.091068 4 C s
120 1.064807 4 C dxy 64 -0.969110 3 Cl s
126 -0.966614 5 H s 80 -0.961801 3 Cl s
55 -0.861946 2 C dxz 42 0.791226 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.098116D+00
MO Center= -2.5D-01, -4.1D-01, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.545047 2 C s 105 -2.417424 4 C s
41 -1.976779 2 C py 14 1.426409 1 C s
35 -1.128445 2 C s 107 -1.005614 4 C py
58 -0.936662 2 C dzz 176 0.899692 10 H s
136 0.753355 6 H s 11 -0.744209 1 C px
Vector 161 Occ=0.000000D+00 E= 4.121754D+00
MO Center= -5.9D-01, -4.5D-01, -7.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.283419 2 C pz 64 -1.044945 3 Cl s
40 0.939787 2 C px 136 -0.880655 6 H s
166 0.848692 9 H s 107 -0.831130 4 C py
102 0.742875 4 C px 119 0.730311 4 C dxx
182 -0.694235 10 H px 179 0.666395 10 H px
Vector 162 Occ=0.000000D+00 E= 4.131077D+00
MO Center= -9.2D-01, -1.4D-01, -9.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.339781 1 C pz 10 0.968586 1 C s
182 -0.861134 10 H px 40 0.787384 2 C px
39 -0.763093 2 C s 157 -0.753480 8 H s
179 0.725787 10 H px 151 0.695793 7 H pz
154 -0.694002 7 H pz 41 -0.563696 2 C py
Vector 163 Occ=0.000000D+00 E= 4.143137D+00
MO Center= -7.1D-01, -8.0D-01, -5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.384254 2 C py 14 0.980022 1 C s
12 -0.794862 1 C py 101 0.768476 4 C s
39 0.711746 2 C s 183 -0.705953 10 H py
180 0.595737 10 H py 103 0.579445 4 C py
171 0.564249 9 H pz 174 -0.538392 9 H pz
Vector 164 Occ=0.000000D+00 E= 4.203604D+00
MO Center= -4.1D-01, -1.1D+00, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.072886 2 C s 105 -1.454777 4 C s
14 -1.232772 1 C s 107 -1.164898 4 C py
10 -1.044416 1 C s 106 1.044360 4 C px
12 0.967506 1 C py 40 -0.788587 2 C px
43 0.732452 2 C s 64 -0.715308 3 Cl s
Vector 165 Occ=0.000000D+00 E= 4.244694D+00
MO Center= -5.5D-01, -8.1D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.038144 2 C s 39 4.385114 2 C s
105 -3.350375 4 C s 80 -2.444625 3 Cl s
109 -1.758538 4 C s 11 -1.309621 1 C px
10 -1.289801 1 C s 103 1.219679 4 C py
126 1.181208 5 H s 177 -1.158197 10 H s
Vector 166 Occ=0.000000D+00 E= 4.297263D+00
MO Center= -1.5D+00, -4.6D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.854746 2 C s 10 2.391056 1 C s
109 -1.648555 4 C s 64 -1.307625 3 Cl s
14 1.282763 1 C s 136 1.183663 6 H s
156 -1.111431 8 H s 7 -1.088445 1 C px
40 -1.087345 2 C px 11 1.067812 1 C px
Vector 167 Occ=0.000000D+00 E= 4.558554D+00
MO Center= -1.4D-01, -6.0D-01, -2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.430257 3 Cl s 63 2.905640 3 Cl s
43 2.253700 2 C s 80 -2.167447 3 Cl s
14 1.871366 1 C s 93 -1.820201 3 Cl dyy
95 -1.752980 3 Cl dzz 105 1.761695 4 C s
90 -1.722387 3 Cl dxx 62 -1.531298 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.605503D+00
MO Center= 3.6D-01, 7.3D-01, 3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.519130 3 Cl s 63 6.229189 3 Cl s
90 -4.017459 3 Cl dxx 95 -3.959839 3 Cl dzz
93 -3.905788 3 Cl dyy 62 -3.397644 3 Cl s
87 -2.977206 3 Cl dyy 89 -2.968030 3 Cl dzz
84 -2.947803 3 Cl dxx 80 -2.828202 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.819115D+00
MO Center= -2.0D-01, -9.6D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.474778 2 C px 7 1.227694 1 C px
105 -1.122837 4 C s 103 -0.951097 4 C py
40 0.940381 2 C px 6 0.931280 1 C s
39 0.930412 2 C s 24 0.886761 1 C dxx
41 -0.782055 2 C py 37 -0.697128 2 C py
Vector 170 Occ=0.000000D+00 E= 4.914885D+00
MO Center= 2.0D-02, -5.8D-01, -7.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.981450 2 C s 14 -2.042252 1 C s
109 -1.942329 4 C s 101 -1.158262 4 C s
177 -1.049163 10 H s 56 1.004174 2 C dyy
38 0.968273 2 C pz 80 -0.971482 3 Cl s
119 -0.972154 4 C dxx 37 -0.954687 2 C py
Vector 171 Occ=0.000000D+00 E= 5.000221D+00
MO Center= 2.5D-01, -1.5D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.110845 6 H s 110 -1.090441 4 C px
102 1.076517 4 C px 127 -0.977769 5 H s
139 0.863318 6 H px 64 0.715337 3 Cl s
116 -0.599880 4 C dyy 166 -0.600588 9 H s
22 0.581707 1 C dyz 45 0.579761 2 C py
Vector 172 Occ=0.000000D+00 E= 5.028882D+00
MO Center= -1.3D+00, -6.9D-01, -6.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.370751 1 C py 166 1.076506 9 H s
146 -1.028844 7 H s 22 -0.998115 1 C dyz
54 0.865715 2 C dxy 19 -0.842211 1 C dxy
80 0.707737 3 Cl s 43 -0.682389 2 C s
28 -0.633054 1 C dyz 150 0.628499 7 H py
Vector 173 Occ=0.000000D+00 E= 5.047318D+00
MO Center= -1.6D+00, -2.4D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.601424 2 C s 109 -2.698662 4 C s
39 -1.596709 2 C s 9 -1.339306 1 C pz
14 -1.219611 1 C s 156 1.013826 8 H s
55 -0.982632 2 C dxz 126 -0.895828 5 H s
161 -0.891709 8 H pz 20 0.819157 1 C dxz
Vector 174 Occ=0.000000D+00 E= 8.734549D+00
MO Center= 2.4D-01, -8.7D-01, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.203285 2 C s 43 -5.627111 2 C s
101 4.990541 4 C s 35 4.239341 2 C s
105 3.466056 4 C s 14 2.433129 1 C s
50 -2.402932 2 C dyy 47 -2.370154 2 C dxx
52 -2.379970 2 C dzz 56 -2.329732 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795463D+00
MO Center= -9.0D-01, -5.0D-01, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.443212 1 C s 10 5.361930 1 C s
39 4.305356 2 C s 105 -3.818130 4 C s
35 2.737200 2 C s 18 -2.579289 1 C dxx
21 -2.566443 1 C dyy 23 -2.573934 1 C dzz
101 -2.387722 4 C s 27 -2.026717 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.828210D+00
MO Center= -3.8D-01, -7.5D-01, -3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.454069 1 C s 39 -5.392870 2 C s
105 4.924168 4 C s 101 3.819883 4 C s
6 3.672491 1 C s 35 -2.913292 2 C s
21 -1.963025 1 C dyy 23 -1.957647 1 C dzz
113 -1.947007 4 C dxx 118 -1.947476 4 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440773D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.036271 3 Cl s 63 4.799531 3 Cl s
61 -3.154158 3 Cl s 84 -2.577619 3 Cl dxx
87 -2.581013 3 Cl dyy 89 -2.578940 3 Cl dzz
90 -2.002911 3 Cl dxx 95 -1.997578 3 Cl dzz
93 -1.984687 3 Cl dyy 80 -1.534199 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613529D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.883074 3 Cl pz 67 2.858540 3 Cl pz
73 -2.055694 3 Cl pz 43 1.564332 2 C s
68 -1.353677 3 Cl px 65 -1.342083 3 Cl px
69 -1.347510 3 Cl py 66 -1.335937 3 Cl py
76 1.128964 3 Cl pz 71 0.964105 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.618190D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.878830 3 Cl px 65 2.855369 3 Cl px
71 -2.057178 3 Cl px 69 -1.861781 3 Cl py
66 -1.846714 3 Cl py 72 1.332180 3 Cl py
74 1.134568 3 Cl px 109 -0.777097 4 C s
75 -0.744071 3 Cl py 43 0.544487 2 C s
Vector 180 Occ=0.000000D+00 E= 2.735137D+01
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.677298 3 Cl py 69 2.670060 3 Cl py
43 -2.237891 2 C s 72 -2.100663 3 Cl py
67 1.913974 3 Cl pz 70 1.908572 3 Cl pz
75 1.595803 3 Cl py 39 1.569533 2 C s
73 -1.504665 3 Cl pz 65 1.410268 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469007D+01
MO Center= 4.8D-01, -1.4D+00, -1.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.029580 4 C s 101 5.726989 4 C s
43 -5.172307 2 C s 97 -4.195349 4 C s
39 3.793380 2 C s 14 2.611240 1 C s
118 -2.555382 4 C dzz 116 -2.535680 4 C dyy
113 -2.518182 4 C dxx 124 -2.471557 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496904D+01
MO Center= -1.3D+00, -3.2D-01, -4.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.449915 1 C s 6 5.535413 1 C s
2 -4.167667 1 C s 39 3.983232 2 C s
18 -2.549051 1 C dxx 24 -2.554239 1 C dxx
21 -2.519401 1 C dyy 23 -2.525145 1 C dzz
27 -2.429639 1 C dyy 105 -2.411167 4 C s
Vector 183 Occ=0.000000D+00 E= 3.537008D+01
MO Center= -2.0D-01, -3.9D-01, -4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.396134 2 C s 10 -5.377575 1 C s
35 4.209832 2 C s 105 -4.191915 4 C s
31 -3.999075 2 C s 56 -3.012216 2 C dyy
58 -2.979456 2 C dzz 53 -2.953404 2 C dxx
52 -2.461397 2 C dzz 50 -2.439259 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214103D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978680 3 Cl s 61 -1.764338 3 Cl s
59 -1.555373 3 Cl s 64 1.157920 3 Cl s
63 1.089747 3 Cl s 62 0.779166 3 Cl s
84 -0.618853 3 Cl dxx 87 -0.619552 3 Cl dyy
89 -0.619083 3 Cl dzz 90 -0.454951 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.899 0.899 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.989 0.993 0.990 0.992 0.993 0.995 0.995 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 25 26 27 28 29 30
overlap 0.891 0.987 0.722 0.722 0.976 0.952 0.771 0.749 0.986 0.946
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.849 0.670 0.886 0.849 0.940 0.774 0.891 0.516 0.831 0.732
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.566 0.958 0.937 0.964 0.990 0.976 0.975 0.970 0.990 0.898
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.911 0.971 0.989 0.991 0.943 0.944 0.981 0.973 0.968 0.967
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.895 0.974 0.905 0.821 0.829 0.821 0.801 0.901 0.916 0.935
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.958 0.955 0.966 0.961 0.951 0.957 0.978 0.982 0.994 0.997
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.991 0.994 0.994 0.984 0.925 0.917 0.991 0.979 0.997 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 0.988 0.988 0.999 0.989 0.725 0.728 0.997 0.993 0.993 0.984
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.984 0.995 0.996 0.947 0.933 0.987 0.975 0.937 0.927 0.969
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.956 0.992 0.997 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.890 0.886 0.996 0.965 0.986 0.994
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.980 0.996 0.981 0.914 0.867 0.860 0.955 0.865 0.911 0.735
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.780 0.846 0.948 0.842 0.856 0.983 0.981 0.889 0.893 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.992 0.984 0.983 0.968 0.970 0.844 0.862 0.995 0.985 0.941
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.945 0.967 0.963 0.938 0.952 0.998 0.978 0.990 0.965 0.964
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.928 0.931 0.989 0.916 0.878 0.900 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7551 (Exact = 0.7500)
center of mass
--------------
x = 0.11038892 y = 0.15806833 z = 0.08134673
moments of inertia (a.u.)
------------------
358.539717735898 -56.350294636868 -77.999354707604
-56.350294636868 280.710471074112 -86.994933078418
-77.999354707604 -86.994933078418 496.736991618916
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.337656 -0.654102 0.265678 0.050768
1 0 1 0 -0.596973 0.861358 -1.876379 0.418048
1 0 0 1 -0.518782 -0.210942 -0.261977 -0.045864
2 2 0 0 -23.976757 -77.415765 -75.525218 128.964226
2 1 1 0 -0.378642 -11.834115 -14.559377 26.014850
2 1 0 1 0.297746 -21.320568 -21.850373 43.468687
2 0 2 0 -24.530481 -97.597022 -88.380389 161.446931
2 0 1 1 0.118720 -22.039498 -22.159496 44.317714
2 0 0 2 -24.567143 -35.326355 -32.888805 43.648017
Line search:
step= 1.00 grad=-1.2D-03 hess= 3.7D-04 energy= -578.044982 mode=downhill
new step= 1.63 predicted energy= -578.045125
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55321733 -0.28558392 -0.45801371
2 C 6.0000 -0.03774938 -0.27709954 -0.50322346
3 Cl 17.0000 0.60055734 1.06767556 0.52720322
4 C 6.0000 0.54534688 -1.56616724 -0.06032759
5 H 1.0000 0.02810881 -2.48196375 -0.29426774
6 H 1.0000 1.56097611 -1.61228858 0.28532271
7 H 1.0000 -1.95609657 0.66612570 -0.78895284
8 H 1.0000 -1.88933306 -0.47828450 0.55522134
9 H 1.0000 -1.92743012 -1.06992547 -1.11429244
10 H 1.0000 0.29078320 -0.04226751 -1.51730510
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.9898057848
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0808122906 0.6779887829 -0.0778715973
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 372.0
Time prior to 1st pass: 372.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0450451911 -7.35D+02 1.14D-04 1.24D-04 394.6
1.03D-04 1.21D-04
d= 0,ls=0.0,diis 2 -578.0451191981 -7.40D-05 3.26D-05 1.21D-05 417.2
2.93D-05 1.10D-05
d= 0,ls=0.0,diis 3 -578.0451232816 -4.08D-06 9.69D-06 6.74D-06 439.7
7.88D-06 6.45D-06
d= 0,ls=0.0,diis 4 -578.0451263698 -3.09D-06 5.16D-06 1.31D-07 462.3
4.30D-06 1.27D-07
d= 0,ls=0.0,diis 5 -578.0451264983 -1.29D-07 1.93D-06 3.46D-08 484.8
1.55D-06 2.34D-08
Total DFT energy = -578.045126498308
One electron energy = -1104.369540452229
Coulomb energy = 416.011925144637
Exchange-Corr. energy = -46.677316975513
Nuclear repulsion energy = 156.989805784797
Numeric. integr. density = 41.000000444466
Total iterative time = 112.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026575D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061562D+01
MO Center= -3.8D-02, -2.8D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566534 2 C s 31 0.453218 2 C s
39 0.068841 2 C s 35 0.025954 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056409D+01
MO Center= 5.5D-01, -1.6D+00, -6.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566438 4 C s 97 0.453577 4 C s
105 0.051329 4 C s 101 0.030898 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054587D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453580 1 C s
10 0.052633 1 C s 6 0.031045 1 C s
Vector 5 Occ=1.000000D+00 E=-9.799941D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615761 3 Cl s 61 0.498296 3 Cl s
60 -0.327494 3 Cl s 59 -0.121965 3 Cl s
64 0.025269 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.525105D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.932214 3 Cl py 67 0.701737 3 Cl pz
65 0.414328 3 Cl px 69 0.252718 3 Cl py
70 0.190234 3 Cl pz 68 0.112324 3 Cl px
72 0.034742 3 Cl py 73 0.026234 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.518423D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.799707 3 Cl py 65 -0.674260 3 Cl px
67 -0.664141 3 Cl pz 69 0.216687 3 Cl py
68 -0.182696 3 Cl px 70 -0.179953 3 Cl pz
72 0.028788 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.518363D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953245 3 Cl px 67 -0.775223 3 Cl pz
68 0.258288 3 Cl px 70 -0.210048 3 Cl pz
66 0.159912 3 Cl py 69 0.043331 3 Cl py
71 0.034377 3 Cl px 73 -0.027982 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.716131D-01
MO Center= 1.5D-01, 1.8D-01, -2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.442478 3 Cl s 35 0.307583 2 C s
62 -0.259413 3 Cl s 64 0.150109 3 Cl s
101 0.144866 4 C s 6 0.141180 1 C s
61 -0.134575 3 Cl s 31 -0.108029 2 C s
80 0.098636 3 Cl s 105 0.089964 4 C s
Vector 10 Occ=1.000000D+00 E=-8.585767D-01
MO Center= -5.4D-02, 3.4D-02, -1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.473605 3 Cl s 62 -0.277026 3 Cl s
6 -0.235015 1 C s 101 -0.205823 4 C s
64 0.192982 3 Cl s 35 -0.171366 2 C s
61 -0.144192 3 Cl s 105 -0.100832 4 C s
80 0.090053 3 Cl s 2 0.083976 1 C s
Vector 11 Occ=1.000000D+00 E=-7.936628D-01
MO Center= -4.6D-01, -8.6D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.349373 4 C s 6 0.326021 1 C s
105 -0.178593 4 C s 10 0.122267 1 C s
97 0.122076 4 C s 2 -0.114826 1 C s
36 -0.095328 2 C px 96 0.078918 4 C s
1 -0.074956 1 C s 135 -0.070827 6 H s
Vector 12 Occ=1.000000D+00 E=-6.728104D-01
MO Center= -8.1D-02, -5.4D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334279 2 C s 101 -0.209944 4 C s
63 -0.173543 3 Cl s 6 -0.161880 1 C s
176 0.122387 10 H s 105 -0.118284 4 C s
175 0.110878 10 H s 64 -0.107409 3 Cl s
31 -0.103104 2 C s 62 0.102808 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.531612D-01
MO Center= -3.2D-01, -3.9D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.284308 2 C s 38 -0.206953 2 C pz
109 -0.153778 4 C s 42 -0.148686 2 C pz
9 -0.144578 1 C pz 34 -0.134439 2 C pz
176 0.128757 10 H s 75 0.115892 3 Cl py
103 -0.114575 4 C py 175 0.102680 10 H s
Vector 14 Occ=1.000000D+00 E=-5.429070D-01
MO Center= 1.0D-01, -8.2D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.192264 4 C px 136 0.157809 6 H s
75 -0.141179 3 Cl py 98 0.134883 4 C px
126 -0.125986 5 H s 64 -0.122467 3 Cl s
135 0.114942 6 H s 8 0.113053 1 C py
106 0.110914 4 C px 63 -0.102269 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.125285D-01
MO Center= -5.0D-01, -7.0D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.183039 4 C py 8 -0.154165 1 C py
74 0.154229 3 Cl px 166 0.153052 9 H s
36 0.138668 2 C px 37 -0.135471 2 C py
126 -0.134997 5 H s 99 0.125361 4 C py
7 -0.118169 1 C px 165 0.110220 9 H s
Vector 16 Occ=1.000000D+00 E=-4.568626D-01
MO Center= -8.4D-01, -4.9D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.200106 1 C pz 156 0.191842 8 H s
36 0.168242 2 C px 7 -0.154966 1 C px
13 0.148690 1 C pz 155 0.141538 8 H s
5 0.137248 1 C pz 40 0.129352 2 C px
43 0.115292 2 C s 76 -0.113421 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.436356D-01
MO Center= -8.5D-01, -3.1D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211484 1 C py 146 0.200456 7 H s
12 0.169265 1 C py 145 0.150196 7 H s
4 0.145491 1 C py 37 -0.139110 2 C py
102 -0.128351 4 C px 76 0.113450 3 Cl pz
103 0.113399 4 C py 136 -0.112849 6 H s
Vector 18 Occ=1.000000D+00 E=-4.347711D-01
MO Center= -1.7D-01, -4.3D-02, -5.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.280988 3 Cl py 76 0.205627 3 Cl pz
66 -0.180065 3 Cl py 64 0.141424 3 Cl s
72 0.134492 3 Cl py 78 0.134087 3 Cl py
166 -0.132915 9 H s 67 -0.132105 3 Cl pz
9 0.126414 1 C pz 38 -0.119907 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.635947D-01
MO Center= 4.6D-01, 8.1D-01, 3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.471333 3 Cl px 77 0.328220 3 Cl px
65 -0.289642 3 Cl px 75 -0.234188 3 Cl py
71 0.220513 3 Cl px 78 -0.172447 3 Cl py
66 0.143729 3 Cl py 72 -0.109765 3 Cl py
138 0.093115 6 H s 7 0.084689 1 C px
Vector 20 Occ=1.000000D+00 E=-3.612742D-01
MO Center= 5.1D-01, 8.6D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.423301 3 Cl pz 79 0.294965 3 Cl pz
75 -0.261597 3 Cl py 67 -0.259250 3 Cl pz
74 -0.201540 3 Cl px 73 0.197418 3 Cl pz
43 -0.195156 2 C s 78 -0.177730 3 Cl py
66 0.160902 3 Cl py 77 -0.137415 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.833546D-01
MO Center= 4.5D-01, -1.3D+00, -8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.385497 4 C pz 104 0.355552 4 C pz
100 0.234298 4 C pz 106 -0.179704 4 C px
102 -0.151114 4 C px 177 0.143792 10 H s
176 0.142842 10 H s 105 0.122814 4 C s
75 0.115345 3 Cl py 43 -0.104666 2 C s
Vector 22 Occ=0.000000D+00 E=-4.047852D-03
MO Center= -8.1D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.216618 1 C s 109 4.107430 4 C s
43 -3.600262 2 C s 178 -1.807532 10 H s
128 -1.664027 5 H s 46 -1.289636 2 C pz
168 -1.268328 9 H s 80 0.996912 3 Cl s
148 -0.876655 7 H s 44 0.868122 2 C px
Vector 23 Occ=0.000000D+00 E= 1.520290D-02
MO Center= -2.3D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.681720 2 C s 109 -3.936994 4 C s
178 -3.513407 10 H s 128 2.594030 5 H s
14 -2.457537 1 C s 80 -1.380981 3 Cl s
158 1.216598 8 H s 148 -1.183952 7 H s
138 0.954733 6 H s 46 -0.750090 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.655109D-02
MO Center= -3.0D-01, -9.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.029711 1 C s 138 2.784584 6 H s
109 -2.738587 4 C s 43 -2.387033 2 C s
178 2.253117 10 H s 148 -1.925590 7 H s
168 -1.692306 9 H s 46 1.285122 2 C pz
158 -1.208822 8 H s 110 -1.035040 4 C px
Vector 25 Occ=0.000000D+00 E= 2.524847D-02
MO Center= -6.1D-01, -1.1D+00, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.646437 6 H s 128 -2.911436 5 H s
43 2.511120 2 C s 158 2.509512 8 H s
14 -2.296402 1 C s 168 -1.952920 9 H s
110 -1.922085 4 C px 148 1.622737 7 H s
109 -1.319202 4 C s 111 -1.148934 4 C py
Vector 26 Occ=0.000000D+00 E= 4.265071D-02
MO Center= -7.3D-01, 2.4D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.599078 2 C s 80 -4.904428 3 Cl s
158 -3.572056 8 H s 109 -3.276791 4 C s
14 -3.030170 1 C s 168 2.077216 9 H s
148 2.022773 7 H s 46 1.829213 2 C pz
82 1.480142 3 Cl py 138 1.478690 6 H s
Vector 27 Occ=0.000000D+00 E= 4.675537D-02
MO Center= -1.1D+00, -8.1D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.115602 4 C s 43 -6.104590 2 C s
128 -4.955226 5 H s 148 -4.943942 7 H s
168 4.474029 9 H s 110 -3.378481 4 C px
138 3.354165 6 H s 16 2.409716 1 C py
45 2.216816 2 C py 158 1.639246 8 H s
Vector 28 Occ=0.000000D+00 E= 4.738827D-02
MO Center= 2.9D-01, 3.4D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.504783 2 C s 109 -3.713918 4 C s
14 -3.519169 1 C s 138 2.665785 6 H s
80 2.595852 3 Cl s 158 -2.186166 8 H s
128 -2.055884 5 H s 168 1.953846 9 H s
178 -1.942103 10 H s 45 -1.847117 2 C py
Vector 29 Occ=0.000000D+00 E= 7.273131D-02
MO Center= -6.5D-01, -5.3D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.159847 2 C s 109 -11.318664 4 C s
14 -10.470730 1 C s 46 4.588081 2 C pz
15 -4.312091 1 C px 111 -3.576736 4 C py
178 3.586298 10 H s 45 -2.941996 2 C py
44 -2.413818 2 C px 168 -2.355415 9 H s
Vector 30 Occ=0.000000D+00 E= 8.714711D-02
MO Center= -2.8D-01, -5.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.370887 2 C s 109 -8.261577 4 C s
45 -4.164375 2 C py 111 -3.275585 4 C py
14 -2.463615 1 C s 158 2.462888 8 H s
17 -1.886205 1 C pz 16 1.717918 1 C py
128 -1.639457 5 H s 80 1.346066 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.352986D-02
MO Center= -3.9D-01, -5.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.366580 2 C py 16 -2.006544 1 C py
80 -1.689119 3 Cl s 17 -1.427375 1 C pz
43 1.406434 2 C s 168 -1.391567 9 H s
158 1.128608 8 H s 111 -1.034468 4 C py
112 1.001586 4 C pz 128 -0.813379 5 H s
Vector 32 Occ=0.000000D+00 E= 1.088153D-01
MO Center= 2.5D-01, 3.6D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.544529 2 C s 14 -15.501939 1 C s
109 -11.899533 4 C s 15 -5.059931 1 C px
44 -4.280226 2 C px 80 -4.160236 3 Cl s
45 -3.090672 2 C py 110 2.949596 4 C px
128 2.604966 5 H s 82 2.322773 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.145620D-01
MO Center= 2.4D-01, -5.1D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.590728 4 C s 14 -10.748679 1 C s
44 -7.714637 2 C px 111 5.047747 4 C py
15 -4.712061 1 C px 45 4.349818 2 C py
43 -3.807176 2 C s 168 -3.542700 9 H s
128 3.337318 5 H s 46 -2.014329 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.207693D-01
MO Center= 3.9D-01, -2.4D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.243786 1 C s 44 7.658245 2 C px
109 -6.958248 4 C s 45 -3.270329 2 C py
158 -2.793895 8 H s 43 -2.661708 2 C s
46 -2.377120 2 C pz 111 -2.344943 4 C py
110 -2.130571 4 C px 112 1.979666 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.249836D-01
MO Center= 1.8D-02, 2.3D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.379801 1 C s 109 -11.558786 4 C s
44 7.787880 2 C px 46 5.896381 2 C pz
111 -4.703716 4 C py 15 4.176750 1 C px
17 -4.179363 1 C pz 80 -4.065966 3 Cl s
158 3.581515 8 H s 43 3.356253 2 C s
Vector 36 Occ=0.000000D+00 E= 1.317496D-01
MO Center= -1.3D+00, -1.3D+00, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.105189 1 C s 46 -5.313623 2 C pz
80 4.763733 3 Cl s 109 4.712603 4 C s
158 -3.391963 8 H s 168 -2.857527 9 H s
178 -2.626582 10 H s 17 1.849855 1 C pz
128 -1.744920 5 H s 43 -1.712728 2 C s
Vector 37 Occ=0.000000D+00 E= 1.323977D-01
MO Center= 1.2D-01, 1.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.575369 2 C s 80 -10.434930 3 Cl s
45 6.325577 2 C py 46 4.475457 2 C pz
83 3.197838 3 Cl pz 44 2.737778 2 C px
16 -2.176628 1 C py 17 -1.795111 1 C pz
111 -1.800364 4 C py 82 1.574127 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.479995D-01
MO Center= -6.9D-01, 2.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 4.663452 7 H s 109 4.325003 4 C s
14 -3.816394 1 C s 16 -3.238150 1 C py
43 -3.044433 2 C s 138 -2.346536 6 H s
168 -2.125280 9 H s 45 -1.777070 2 C py
105 -1.493056 4 C s 128 -1.431565 5 H s
Vector 39 Occ=0.000000D+00 E= 1.524262D-01
MO Center= -5.1D-01, -2.9D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.741271 2 C s 14 -23.201036 1 C s
178 -6.674905 10 H s 15 -4.295720 1 C px
158 3.548641 8 H s 44 -2.845278 2 C px
80 -2.342670 3 Cl s 46 -2.328868 2 C pz
109 -2.250455 4 C s 138 1.981760 6 H s
Vector 40 Occ=0.000000D+00 E= 1.553495D-01
MO Center= 3.2D-01, -6.9D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.252023 1 C s 138 6.263702 6 H s
110 -5.144105 4 C px 168 -4.573164 9 H s
17 -4.503033 1 C pz 148 -4.029804 7 H s
43 -3.867113 2 C s 44 3.165554 2 C px
109 -3.040091 4 C s 46 2.924674 2 C pz
Vector 41 Occ=0.000000D+00 E= 1.601189D-01
MO Center= -1.4D-01, -4.2D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.905588 4 C s 14 -14.391205 1 C s
43 -14.262640 2 C s 44 -6.588673 2 C px
15 -5.581054 1 C px 148 -4.932931 7 H s
80 4.902288 3 Cl s 110 -4.832644 4 C px
111 3.998869 4 C py 178 3.478999 10 H s
Vector 42 Occ=0.000000D+00 E= 1.679538D-01
MO Center= 8.5D-01, -1.2D+00, 3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.812514 2 C s 14 -15.772654 1 C s
109 -10.866572 4 C s 138 8.405865 6 H s
128 -8.322766 5 H s 111 -7.122671 4 C py
110 -6.234080 4 C px 80 -4.420021 3 Cl s
46 3.922154 2 C pz 15 -2.916166 1 C px
Vector 43 Occ=0.000000D+00 E= 1.829728D-01
MO Center= -5.7D-01, -1.4D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.388087 2 C s 109 -10.945182 4 C s
110 5.066249 4 C px 158 -4.805749 8 H s
128 4.602521 5 H s 80 -4.240516 3 Cl s
148 4.161758 7 H s 138 -2.932237 6 H s
17 2.851190 1 C pz 45 -2.763138 2 C py
Vector 44 Occ=0.000000D+00 E= 1.898104D-01
MO Center= -8.7D-01, -4.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.422502 4 C s 43 -19.658459 2 C s
14 7.709943 1 C s 45 7.335833 2 C py
168 6.782520 9 H s 80 -6.235998 3 Cl s
110 -4.873787 4 C px 148 -4.423506 7 H s
16 3.973783 1 C py 128 -3.851661 5 H s
Vector 45 Occ=0.000000D+00 E= 2.119406D-01
MO Center= -1.1D+00, -1.0D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.454231 2 C s 109 -11.717163 4 C s
14 -10.640919 1 C s 80 -6.949402 3 Cl s
15 -3.523987 1 C px 105 -3.234898 4 C s
46 2.450897 2 C pz 127 2.402828 5 H s
158 -2.406112 8 H s 44 -2.366641 2 C px
Vector 46 Occ=0.000000D+00 E= 2.260889D-01
MO Center= -5.6D-01, -4.2D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.618045 2 C s 109 -29.193873 4 C s
14 -24.338455 1 C s 46 9.912893 2 C pz
80 -9.362873 3 Cl s 45 -6.236468 2 C py
44 -5.298081 2 C px 15 -4.999619 1 C px
178 4.686446 10 H s 111 -4.172412 4 C py
Vector 47 Occ=0.000000D+00 E= 2.425377D-01
MO Center= -2.6D-01, -2.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.687445 3 Cl s 109 -10.507274 4 C s
45 -7.931784 2 C py 14 6.115495 1 C s
43 -6.008492 2 C s 46 -4.595033 2 C pz
111 -4.237471 4 C py 105 4.010280 4 C s
82 -3.587384 3 Cl py 167 -2.988701 9 H s
Vector 48 Occ=0.000000D+00 E= 2.539430D-01
MO Center= -2.4D-01, -2.3D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.698479 2 C s 14 -12.838983 1 C s
80 -11.441365 3 Cl s 177 -3.901573 10 H s
15 -3.451965 1 C px 82 2.898764 3 Cl py
44 -2.680133 2 C px 45 2.559541 2 C py
138 -2.530551 6 H s 110 2.464052 4 C px
Vector 49 Occ=0.000000D+00 E= 2.710338D-01
MO Center= 6.3D-02, -7.7D-01, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.551254 2 C s 14 -10.794479 1 C s
109 -6.482333 4 C s 110 -6.293815 4 C px
44 4.867741 2 C px 138 4.729729 6 H s
111 -4.594613 4 C py 128 -4.538196 5 H s
10 -3.830585 1 C s 80 -3.487075 3 Cl s
Vector 50 Occ=0.000000D+00 E= 2.938979D-01
MO Center= -3.1D-01, -4.8D-01, -3.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.849460 1 C s 43 -12.714716 2 C s
39 -6.414374 2 C s 109 -4.712492 4 C s
10 4.470298 1 C s 15 4.256850 1 C px
45 -3.870647 2 C py 105 3.800063 4 C s
157 -3.413190 8 H s 178 3.366921 10 H s
Vector 51 Occ=0.000000D+00 E= 3.078607D-01
MO Center= -7.0D-01, -7.5D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.109137 2 C s 14 12.927862 1 C s
109 10.592300 4 C s 10 8.243144 1 C s
110 -6.609000 4 C px 147 -4.542908 7 H s
138 4.036454 6 H s 45 4.004674 2 C py
127 -3.955376 5 H s 148 -3.586699 7 H s
Vector 52 Occ=0.000000D+00 E= 3.418496D-01
MO Center= -3.8D-01, -3.8D-01, -6.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.525935 2 C s 109 -28.098130 4 C s
80 -17.736967 3 Cl s 177 -6.695830 10 H s
110 5.364675 4 C px 39 5.116980 2 C s
46 4.915224 2 C pz 157 -4.903728 8 H s
105 -4.271234 4 C s 111 -3.926795 4 C py
Vector 53 Occ=0.000000D+00 E= 4.150914D-01
MO Center= -6.6D-01, 1.2D-01, -9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.527845 1 C s 43 -5.716055 2 C s
105 -3.837845 4 C s 6 -2.724391 1 C s
80 2.343590 3 Cl s 167 -2.335831 9 H s
109 2.222057 4 C s 16 -2.115139 1 C py
39 1.902097 2 C s 168 -1.653594 9 H s
Vector 54 Occ=0.000000D+00 E= 4.248878D-01
MO Center= -1.3D-01, 4.9D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.181303 2 C s 14 -8.432390 1 C s
109 -7.499749 4 C s 64 3.860788 3 Cl s
39 -3.042417 2 C s 80 -2.815068 3 Cl s
105 -2.679098 4 C s 10 -2.138612 1 C s
82 1.700216 3 Cl py 78 -1.628869 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.361622D-01
MO Center= -6.5D-02, -2.3D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.239458 2 C s 109 -11.526509 4 C s
105 -8.507211 4 C s 80 -5.113904 3 Cl s
46 4.943931 2 C pz 14 -4.656517 1 C s
45 -3.898247 2 C py 101 3.121912 4 C s
110 2.873700 4 C px 157 -2.589467 8 H s
Vector 56 Occ=0.000000D+00 E= 4.366243D-01
MO Center= -9.1D-02, -4.3D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.822157 5 H s 111 4.744400 4 C py
14 -4.149855 1 C s 10 4.082456 1 C s
110 3.928486 4 C px 44 -3.796422 2 C px
109 3.703624 4 C s 138 -3.122321 6 H s
127 2.654954 5 H s 137 -2.287508 6 H s
Vector 57 Occ=0.000000D+00 E= 4.696827D-01
MO Center= -2.0D-01, 1.8D-01, 1.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.578970 1 C s 109 3.449803 4 C s
46 -2.627900 2 C pz 43 2.605478 2 C s
158 -2.000933 8 H s 17 1.920349 1 C pz
14 1.903908 1 C s 39 -1.724598 2 C s
177 -1.709834 10 H s 105 -1.697494 4 C s
Vector 58 Occ=0.000000D+00 E= 4.877961D-01
MO Center= 3.1D-01, 5.1D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.355718 2 C s 14 -12.553237 1 C s
39 7.075966 2 C s 80 -7.079589 3 Cl s
105 -6.826761 4 C s 10 -5.804597 1 C s
44 -3.359980 2 C px 46 2.857438 2 C pz
109 -2.699563 4 C s 78 2.397653 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.907912D-01
MO Center= 2.7D-01, -2.3D-01, 1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.665988 4 C s 43 -10.111166 2 C s
45 3.885614 2 C py 105 -2.560362 4 C s
128 -2.280749 5 H s 44 -2.150506 2 C px
10 2.121933 1 C s 127 -1.905763 5 H s
46 -1.568206 2 C pz 39 -1.397411 2 C s
Vector 60 Occ=0.000000D+00 E= 4.977345D-01
MO Center= 1.5D-01, -2.9D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.573103 4 C s 39 4.452300 2 C s
105 3.343066 4 C s 10 -3.097067 1 C s
138 2.952366 6 H s 46 -2.465058 2 C pz
137 1.898678 6 H s 80 1.785038 3 Cl s
110 -1.766682 4 C px 101 -1.617915 4 C s
Vector 61 Occ=0.000000D+00 E= 5.098042D-01
MO Center= -8.2D-02, -2.5D-01, 6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.174506 2 C s 39 -12.241239 2 C s
14 -11.956632 1 C s 10 10.296322 1 C s
105 5.606806 4 C s 109 -4.739215 4 C s
46 3.752930 2 C pz 35 3.454148 2 C s
6 -2.839589 1 C s 44 -2.835110 2 C px
Vector 62 Occ=0.000000D+00 E= 5.133616D-01
MO Center= -2.5D-01, 1.6D-01, -8.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.500872 4 C s 10 6.450986 1 C s
43 -6.470184 2 C s 46 -5.334455 2 C pz
14 -4.198195 1 C s 80 3.288677 3 Cl s
17 2.559650 1 C pz 44 -2.354925 2 C px
40 2.223739 2 C px 178 -1.930660 10 H s
Vector 63 Occ=0.000000D+00 E= 5.225674D-01
MO Center= 2.9D-01, -1.3D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.060986 1 C s 109 4.552553 4 C s
43 -4.238920 2 C s 44 3.651026 2 C px
178 -2.597965 10 H s 41 2.531313 2 C py
46 -2.542850 2 C pz 10 -2.390306 1 C s
105 2.249824 4 C s 177 -2.144566 10 H s
Vector 64 Occ=0.000000D+00 E= 5.535504D-01
MO Center= -2.2D-02, -8.1D-01, -3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.483472 2 C s 14 -11.018283 1 C s
105 -8.763022 4 C s 109 -4.320146 4 C s
39 -3.452350 2 C s 10 -3.361026 1 C s
15 -3.372856 1 C px 64 -2.991884 3 Cl s
80 -2.939186 3 Cl s 101 2.942731 4 C s
Vector 65 Occ=0.000000D+00 E= 5.582109D-01
MO Center= -5.2D-02, -1.6D-01, -5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.030555 2 C s 39 8.634219 2 C s
80 -6.283071 3 Cl s 105 -3.799795 4 C s
177 -3.126057 10 H s 35 -2.696544 2 C s
109 -2.343132 4 C s 147 -2.107502 7 H s
12 1.980019 1 C py 158 -1.856912 8 H s
Vector 66 Occ=0.000000D+00 E= 5.678879D-01
MO Center= -1.8D-01, -6.1D-01, -6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.348797 2 C s 109 -8.733150 4 C s
10 -7.626967 1 C s 14 -4.028398 1 C s
64 -3.778058 3 Cl s 45 -2.927323 2 C py
105 2.892886 4 C s 6 2.702810 1 C s
110 2.457208 4 C px 44 -2.233167 2 C px
Vector 67 Occ=0.000000D+00 E= 5.773216D-01
MO Center= -5.1D-01, -7.4D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.171332 2 C s 80 -4.279956 3 Cl s
43 3.821240 2 C s 148 -2.501585 7 H s
46 2.362159 2 C pz 16 2.192391 1 C py
109 -2.165999 4 C s 110 -1.973135 4 C px
13 1.820775 1 C pz 157 -1.800392 8 H s
Vector 68 Occ=0.000000D+00 E= 5.888218D-01
MO Center= -6.8D-01, -2.4D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.561715 2 C s 10 7.868590 1 C s
177 2.794808 10 H s 109 -2.582635 4 C s
157 -2.577225 8 H s 6 -2.562791 1 C s
35 2.212404 2 C s 147 -2.035877 7 H s
105 1.848377 4 C s 24 -1.683756 1 C dxx
Vector 69 Occ=0.000000D+00 E= 5.981033D-01
MO Center= -9.8D-01, -9.9D-01, -4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.795000 2 C s 109 -5.848464 4 C s
105 -5.527686 4 C s 167 -3.282936 9 H s
14 -3.250305 1 C s 168 3.160857 9 H s
10 2.631857 1 C s 111 -2.600396 4 C py
13 -2.365876 1 C pz 46 2.280109 2 C pz
Vector 70 Occ=0.000000D+00 E= 6.029475D-01
MO Center= -8.8D-01, -2.8D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371076 2 C s 44 3.211693 2 C px
11 -3.028495 1 C px 10 -2.637627 1 C s
40 -2.538739 2 C px 147 -2.409993 7 H s
178 -2.187125 10 H s 12 1.993239 1 C py
148 1.985221 7 H s 14 1.950854 1 C s
Vector 71 Occ=0.000000D+00 E= 6.135575D-01
MO Center= -1.5D-01, -7.5D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.326498 2 C s 43 6.404876 2 C s
14 -4.760058 1 C s 105 -4.723658 4 C s
10 -4.638212 1 C s 80 -3.741386 3 Cl s
35 -2.574029 2 C s 177 -2.524503 10 H s
137 2.461980 6 H s 167 2.274306 9 H s
Vector 72 Occ=0.000000D+00 E= 6.251676D-01
MO Center= 8.2D-02, -2.2D-01, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.713417 2 C s 64 -4.302953 3 Cl s
39 3.890338 2 C s 14 -3.807135 1 C s
177 -2.522555 10 H s 10 2.168672 1 C s
80 2.133684 3 Cl s 42 -1.975768 2 C pz
63 1.557318 3 Cl s 147 -1.556692 7 H s
Vector 73 Occ=0.000000D+00 E= 6.295746D-01
MO Center= 2.1D-01, -7.9D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.844879 2 C s 14 -7.196640 1 C s
109 -7.086268 4 C s 39 6.983935 2 C s
64 -6.568703 3 Cl s 177 -3.947700 10 H s
10 -3.396394 1 C s 127 -3.065073 5 H s
107 -2.997846 4 C py 63 2.321597 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.467742D-01
MO Center= -9.2D-02, -8.7D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.438163 2 C s 109 -13.333775 4 C s
39 11.254789 2 C s 14 -5.619757 1 C s
64 -5.147380 3 Cl s 110 5.152935 4 C px
105 -4.291293 4 C s 137 -3.915207 6 H s
177 -3.866221 10 H s 127 3.648100 5 H s
Vector 75 Occ=0.000000D+00 E= 6.762532D-01
MO Center= -2.7D-01, -5.2D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.190062 1 C s 109 -6.837090 4 C s
43 -6.423070 2 C s 105 6.375133 4 C s
80 5.787510 3 Cl s 64 -5.709581 3 Cl s
39 -4.569337 2 C s 10 3.794909 1 C s
45 -3.556745 2 C py 41 3.024010 2 C py
Vector 76 Occ=0.000000D+00 E= 6.955106D-01
MO Center= -6.5D-01, -3.2D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.061772 4 C s 39 9.764533 2 C s
14 9.195481 1 C s 80 -7.556754 3 Cl s
10 6.178208 1 C s 157 -4.550733 8 H s
43 4.238149 2 C s 147 -3.900289 7 H s
41 -3.631444 2 C py 107 -3.291774 4 C py
Vector 77 Occ=0.000000D+00 E= 7.372491D-01
MO Center= -3.0D-01, -4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.772830 2 C s 39 -17.172131 2 C s
109 -15.968913 4 C s 10 9.134582 1 C s
14 -8.506470 1 C s 80 -7.918178 3 Cl s
35 5.106220 2 C s 105 4.172286 4 C s
177 -3.533499 10 H s 58 3.205664 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.453111D-01
MO Center= 8.2D-03, -2.7D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.173032 2 C s 10 -8.056714 1 C s
109 -5.960730 4 C s 80 -5.692873 3 Cl s
64 4.816084 3 Cl s 40 -3.722465 2 C px
14 3.593831 1 C s 105 3.175669 4 C s
11 -2.598064 1 C px 110 2.443371 4 C px
Vector 79 Occ=0.000000D+00 E= 7.844314D-01
MO Center= 1.8D-02, -2.1D-01, -5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.374739 2 C s 43 -4.752908 2 C s
105 -2.974337 4 C s 14 2.797346 1 C s
109 2.600526 4 C s 107 -2.453811 4 C py
106 -1.929368 4 C px 12 1.845546 1 C py
64 -1.751673 3 Cl s 35 -1.702569 2 C s
Vector 80 Occ=0.000000D+00 E= 8.020887D-01
MO Center= -4.7D-01, 1.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.974871 2 C s 14 -11.652871 1 C s
39 -9.800067 2 C s 10 9.012325 1 C s
80 -4.066160 3 Cl s 11 3.044685 1 C px
40 2.621202 2 C px 15 -2.603422 1 C px
64 2.495102 3 Cl s 35 2.447495 2 C s
Vector 81 Occ=0.000000D+00 E= 8.601738D-01
MO Center= -3.7D-01, -5.0D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.708155 2 C s 109 -6.494514 4 C s
39 -5.746049 2 C s 64 4.044903 3 Cl s
105 3.600842 4 C s 80 -2.705394 3 Cl s
14 -2.645485 1 C s 42 -1.616937 2 C pz
35 1.607329 2 C s 40 -1.570966 2 C px
Vector 82 Occ=0.000000D+00 E= 8.867436D-01
MO Center= -1.3D-01, -8.0D-02, 4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.992916 2 C s 64 6.987272 3 Cl s
39 -5.736718 2 C s 80 -3.614038 3 Cl s
109 -3.472237 4 C s 63 -2.575615 3 Cl s
10 -1.689027 1 C s 14 -1.667374 1 C s
106 -1.625186 4 C px 95 -1.587405 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.101823D-01
MO Center= -2.3D-01, -5.2D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.813669 2 C s 109 -3.394286 4 C s
64 -2.865491 3 Cl s 105 1.904014 4 C s
41 1.870730 2 C py 42 -1.708266 2 C pz
110 1.713800 4 C px 106 -1.217942 4 C px
176 -1.221331 10 H s 13 1.077675 1 C pz
Vector 84 Occ=0.000000D+00 E= 9.543922D-01
MO Center= -9.6D-02, -1.2D+00, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.133176 2 C s 40 -2.585177 2 C px
106 2.341532 4 C px 109 -2.244761 4 C s
107 1.860208 4 C py 136 -1.625950 6 H s
80 -1.314758 3 Cl s 42 -1.233917 2 C pz
12 -1.168337 1 C py 138 1.158635 6 H s
Vector 85 Occ=0.000000D+00 E= 9.854647D-01
MO Center= -1.3D-01, -7.2D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.228792 2 C s 109 -3.351171 4 C s
64 -3.170161 3 Cl s 10 -3.148703 1 C s
42 1.775224 2 C pz 41 -1.535919 2 C py
14 1.414674 1 C s 11 -1.397578 1 C px
58 -1.340701 2 C dzz 40 -1.288346 2 C px
Vector 86 Occ=0.000000D+00 E= 9.997401D-01
MO Center= -1.7D-01, -1.1D+00, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244426 2 C s 109 -3.576820 4 C s
80 -2.451368 3 Cl s 46 1.752231 2 C pz
40 -1.672333 2 C px 111 -1.341626 4 C py
14 -1.303629 1 C s 11 -1.203519 1 C px
10 -0.924367 1 C s 108 -0.817054 4 C pz
Vector 87 Occ=0.000000D+00 E= 1.044912D+00
MO Center= -3.7D-01, -3.8D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.182518 1 C s 64 -3.263097 3 Cl s
43 -2.542619 2 C s 6 -2.208740 1 C s
42 1.750027 2 C pz 105 1.547503 4 C s
39 -1.347022 2 C s 29 -1.330158 1 C dzz
40 -1.335392 2 C px 109 1.326437 4 C s
Vector 88 Occ=0.000000D+00 E= 1.062481D+00
MO Center= 4.5D-02, -9.5D-01, -6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.613134 2 C s 64 -4.957414 3 Cl s
42 4.370691 2 C pz 35 -2.007336 2 C s
13 -1.859894 1 C pz 10 -1.792271 1 C s
176 1.723156 10 H s 109 -1.678154 4 C s
43 1.668261 2 C s 128 1.658258 5 H s
Vector 89 Occ=0.000000D+00 E= 1.096337D+00
MO Center= -7.7D-01, -3.2D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.390306 2 C s 105 -5.524621 4 C s
109 -4.832652 4 C s 14 -3.670441 1 C s
80 -2.876398 3 Cl s 46 2.699905 2 C pz
39 2.633554 2 C s 12 -1.928666 1 C py
101 1.779918 4 C s 107 -1.673809 4 C py
Vector 90 Occ=0.000000D+00 E= 1.126605D+00
MO Center= -3.5D-01, -8.2D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.045310 1 C s 43 -5.452517 2 C s
64 3.884238 3 Cl s 40 -2.234077 2 C px
44 2.040304 2 C px 63 -1.311852 3 Cl s
177 1.281686 10 H s 15 1.256438 1 C px
123 -1.139252 4 C dyz 80 -1.123946 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.153253D+00
MO Center= -5.1D-01, -5.7D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.990027 2 C s 41 4.657958 2 C py
109 -4.317026 4 C s 42 -3.567722 2 C pz
105 3.445973 4 C s 39 -2.810941 2 C s
12 -2.291248 1 C py 13 2.179093 1 C pz
64 -1.851045 3 Cl s 45 -1.729134 2 C py
Vector 92 Occ=0.000000D+00 E= 1.168721D+00
MO Center= -7.1D-01, -6.5D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.017020 4 C s 13 3.438311 1 C pz
39 -3.306582 2 C s 101 -2.710723 4 C s
42 -2.459225 2 C pz 119 -2.135912 4 C dxx
41 -1.849715 2 C py 156 -1.814741 8 H s
10 1.744885 1 C s 12 1.696486 1 C py
Vector 93 Occ=0.000000D+00 E= 1.196109D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.961043 2 C s 39 7.781917 2 C s
10 -7.220143 1 C s 105 -5.181055 4 C s
109 -4.767385 4 C s 14 -4.161490 1 C s
64 -3.932856 3 Cl s 80 -3.180351 3 Cl s
6 2.936569 1 C s 46 2.934654 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.227263D+00
MO Center= -6.7D-01, -6.4D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.695466 1 C s 41 -2.803509 2 C py
105 -2.766882 4 C s 12 2.179338 1 C py
109 1.896745 4 C s 29 -1.548323 1 C dzz
6 -1.513931 1 C s 42 -1.487530 2 C pz
123 1.363289 4 C dyz 11 1.292659 1 C px
Vector 95 Occ=0.000000D+00 E= 1.257891D+00
MO Center= -3.2D-01, -6.4D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.976345 2 C s 105 -9.136210 4 C s
10 5.366161 1 C s 101 4.792284 4 C s
109 -4.608261 4 C s 14 -4.085569 1 C s
124 3.386090 4 C dzz 119 3.080189 4 C dxx
122 2.716720 4 C dyy 64 -2.486641 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.263655D+00
MO Center= -2.2D-01, -7.1D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.018717 2 C s 14 -3.280634 1 C s
105 -3.279629 4 C s 107 -2.327025 4 C py
176 -2.308325 10 H s 109 -2.280198 4 C s
46 2.197274 2 C pz 64 2.110082 3 Cl s
42 -1.895651 2 C pz 58 1.786807 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.292060D+00
MO Center= -7.3D-01, -6.9D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.193922 2 C s 10 -10.040352 1 C s
109 -7.273329 4 C s 14 -5.235192 1 C s
105 -4.338152 4 C s 11 -4.217294 1 C px
80 -3.920792 3 Cl s 39 3.434125 2 C s
27 2.865636 1 C dyy 6 2.707432 1 C s
Vector 98 Occ=0.000000D+00 E= 1.302831D+00
MO Center= -2.2D-01, -7.8D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.903075 2 C s 105 -3.350011 4 C s
40 2.555198 2 C px 64 -2.505530 3 Cl s
107 -2.383304 4 C py 109 2.206263 4 C s
110 -2.165547 4 C px 10 1.847107 1 C s
11 1.749417 1 C px 43 -1.747782 2 C s
Vector 99 Occ=0.000000D+00 E= 1.325211D+00
MO Center= -6.3D-01, -6.5D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.278833 4 C s 39 -8.132443 2 C s
109 -6.299954 4 C s 10 -4.553210 1 C s
41 4.222659 2 C py 107 3.231093 4 C py
45 -2.441566 2 C py 106 -2.439831 4 C px
40 -1.929515 2 C px 12 1.883154 1 C py
Vector 100 Occ=0.000000D+00 E= 1.357570D+00
MO Center= -6.5D-01, -4.2D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.243971 2 C s 40 -5.065882 2 C px
6 -3.106592 1 C s 24 -2.831004 1 C dxx
44 2.318266 2 C px 58 -2.174609 2 C dzz
27 -2.098952 1 C dyy 14 1.869155 1 C s
176 1.698350 10 H s 109 -1.478775 4 C s
Vector 101 Occ=0.000000D+00 E= 1.372701D+00
MO Center= -4.7D-01, -4.9D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.247917 2 C s 43 -2.616942 2 C s
64 -2.483404 3 Cl s 119 -2.244441 4 C dxx
136 1.898113 6 H s 146 1.867956 7 H s
24 -1.851350 1 C dxx 6 -1.799422 1 C s
28 1.799468 1 C dyz 57 -1.750795 2 C dyz
Vector 102 Occ=0.000000D+00 E= 1.398731D+00
MO Center= -5.3D-01, -6.0D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.083222 1 C s 105 -2.757920 4 C s
11 2.256062 1 C px 35 -2.178096 2 C s
53 -2.120321 2 C dxx 101 2.000538 4 C s
106 1.710036 4 C px 10 -1.681978 1 C s
123 -1.617705 4 C dyz 119 1.609436 4 C dxx
Vector 103 Occ=0.000000D+00 E= 1.432023D+00
MO Center= -2.9D-01, -9.6D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.494543 2 C s 10 -5.376925 1 C s
43 4.106557 2 C s 105 -3.847478 4 C s
101 3.403767 4 C s 122 3.022979 4 C dyy
80 -2.344008 3 Cl s 120 -2.298639 4 C dxy
56 -2.258273 2 C dyy 119 2.245674 4 C dxx
Vector 104 Occ=0.000000D+00 E= 1.465158D+00
MO Center= -2.9D-01, -6.8D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.401065 2 C s 43 -3.037120 2 C s
6 -2.918574 1 C s 29 -2.450365 1 C dzz
24 -2.409871 1 C dxx 10 2.143319 1 C s
40 -2.099860 2 C px 105 -2.060717 4 C s
56 -1.831211 2 C dyy 57 1.717395 2 C dyz
Vector 105 Occ=0.000000D+00 E= 1.469259D+00
MO Center= -3.5D-01, -4.5D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.158196 2 C s 39 10.093575 2 C s
10 -7.657668 1 C s 109 -4.142131 4 C s
105 -3.293301 4 C s 177 -3.185108 10 H s
29 3.106163 1 C dzz 6 2.894255 1 C s
14 -2.633185 1 C s 41 -2.289773 2 C py
Vector 106 Occ=0.000000D+00 E= 1.488172D+00
MO Center= -1.4D+00, -4.1D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.289439 8 H s 10 3.766653 1 C s
14 -3.155279 1 C s 13 -2.920628 1 C pz
29 -2.880048 1 C dzz 176 -2.531250 10 H s
164 -2.312543 8 H pz 157 2.234930 8 H s
9 -1.999020 1 C pz 42 -1.889320 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.503930D+00
MO Center= -2.1D-01, -9.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.320202 2 C s 39 -8.293102 2 C s
10 5.036546 1 C s 126 -3.401357 5 H s
35 3.317796 2 C s 14 -3.038217 1 C s
56 2.888212 2 C dyy 58 2.678052 2 C dzz
120 2.682539 4 C dxy 11 2.323166 1 C px
Vector 108 Occ=0.000000D+00 E= 1.524442D+00
MO Center= -5.8D-02, -1.0D+00, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.767698 2 C s 105 6.593150 4 C s
14 6.470387 1 C s 10 -4.332537 1 C s
39 -4.030803 2 C s 6 2.550990 1 C s
166 -2.311347 9 H s 80 2.248930 3 Cl s
27 2.136875 1 C dyy 40 -1.987497 2 C px
Vector 109 Occ=0.000000D+00 E= 1.537686D+00
MO Center= -5.8D-01, -7.7D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.820588 1 C s 166 4.330405 9 H s
6 -3.812832 1 C s 105 3.687906 4 C s
27 -3.034025 1 C dyy 25 -2.865390 1 C dxy
29 -2.683159 1 C dzz 24 -2.502602 1 C dxx
12 2.296153 1 C py 107 -1.941845 4 C py
Vector 110 Occ=0.000000D+00 E= 1.564866D+00
MO Center= 9.1D-02, -6.8D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.308607 4 C s 109 -7.586172 4 C s
43 7.429251 2 C s 122 -4.127542 4 C dyy
176 -2.820235 10 H s 39 -2.769939 2 C s
35 2.725511 2 C s 101 -2.656628 4 C s
58 2.628806 2 C dzz 126 2.495223 5 H s
Vector 111 Occ=0.000000D+00 E= 1.594600D+00
MO Center= -5.0D-01, -5.2D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.048669 2 C s 109 -8.849715 4 C s
39 -7.855498 2 C s 10 5.333307 1 C s
35 4.911868 2 C s 14 -4.885868 1 C s
80 -4.197398 3 Cl s 58 4.061034 2 C dzz
176 -3.988762 10 H s 53 3.378324 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.620187D+00
MO Center= -3.7D-01, -5.2D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.637938 2 C s 10 -8.336408 1 C s
43 -4.372596 2 C s 105 -4.269068 4 C s
56 -3.655613 2 C dyy 35 -3.527130 2 C s
58 -3.347909 2 C dzz 109 2.962881 4 C s
54 -2.452837 2 C dxy 53 -2.420943 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.639044D+00
MO Center= -1.3D+00, -3.9D-01, -4.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.091251 2 C s 14 7.903778 1 C s
105 -6.595049 4 C s 43 -4.329017 2 C s
35 -3.922548 2 C s 10 3.193266 1 C s
58 -3.179979 2 C dzz 55 2.904787 2 C dxz
11 -2.870857 1 C px 147 -2.548863 7 H s
Vector 114 Occ=0.000000D+00 E= 1.696700D+00
MO Center= -8.3D-01, -7.4D-01, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.363221 2 C s 6 5.920247 1 C s
14 5.907348 1 C s 10 -4.913558 1 C s
109 -4.325824 4 C s 27 4.287860 1 C dyy
146 -4.127971 7 H s 29 3.230111 1 C dzz
136 3.203510 6 H s 64 -3.134775 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.770698D+00
MO Center= -1.5D-01, -7.2D-01, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.341642 4 C s 136 4.090093 6 H s
126 4.049792 5 H s 64 3.971712 3 Cl s
119 -3.729442 4 C dxx 122 -3.068014 4 C dyy
53 2.743309 2 C dxx 39 -2.726090 2 C s
120 -2.639072 4 C dxy 55 2.439495 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.808971D+00
MO Center= 5.4D-01, 9.1D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.680821 3 Cl s 80 -6.850919 3 Cl s
39 -6.233555 2 C s 95 -4.958593 3 Cl dzz
90 -4.878870 3 Cl dxx 93 -4.864870 3 Cl dyy
43 4.109426 2 C s 35 2.617023 2 C s
58 1.975114 2 C dzz 63 -1.874071 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355409D+00
MO Center= 4.1D-01, 9.1D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.059917 1 C s 39 2.021684 2 C s
74 1.934329 3 Cl px 71 -1.728548 3 Cl px
10 -1.294213 1 C s 77 -1.152399 3 Cl px
109 -1.088058 4 C s 44 0.760533 2 C px
65 0.673602 3 Cl px 35 -0.663905 2 C s
Vector 118 Occ=0.000000D+00 E= 2.368795D+00
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.789777 2 C s 109 -2.358200 4 C s
76 1.767178 3 Cl pz 73 -1.581962 3 Cl pz
39 -1.420732 2 C s 75 -1.317357 3 Cl py
72 1.166156 3 Cl py 80 -1.082697 3 Cl s
79 -1.075760 3 Cl pz 78 0.784722 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.447149D+00
MO Center= 5.1D-01, 8.9D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.832111 2 C s 39 3.153387 2 C s
14 -2.425477 1 C s 10 -2.040307 1 C s
109 -1.854928 4 C s 105 -1.426446 4 C s
46 1.132011 2 C pz 85 0.947115 3 Cl dxy
6 0.784894 1 C s 80 -0.707091 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471222D+00
MO Center= 5.3D-01, 9.0D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.286470 2 C s 105 -2.353537 4 C s
80 -1.842429 3 Cl s 109 -1.242688 4 C s
10 1.207061 1 C s 41 -1.035419 2 C py
86 -0.956940 3 Cl dxz 39 0.945448 2 C s
46 0.941365 2 C pz 88 0.807702 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.510861D+00
MO Center= 5.3D-01, 8.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.052070 2 C s 14 -2.085682 1 C s
80 -1.968686 3 Cl s 75 -1.623696 3 Cl py
42 -1.414961 2 C pz 72 1.162311 3 Cl py
76 -1.062576 3 Cl pz 86 1.037515 3 Cl dxz
10 -0.964643 1 C s 45 0.875075 2 C py
Vector 122 Occ=0.000000D+00 E= 2.537781D+00
MO Center= 9.8D-02, 7.3D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.303161 8 H s 40 1.271816 2 C px
39 -1.111229 2 C s 14 -1.066550 1 C s
10 1.056478 1 C s 88 0.906098 3 Cl dyz
85 -0.901530 3 Cl dxy 86 -0.799931 3 Cl dxz
91 0.788338 3 Cl dxy 80 0.784182 3 Cl s
Vector 123 Occ=0.000000D+00 E= 2.588922D+00
MO Center= 5.0D-01, 7.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.622857 2 C s 105 -1.520204 4 C s
41 -1.127606 2 C py 14 1.061565 1 C s
42 1.048509 2 C pz 64 -1.030730 3 Cl s
95 1.032760 3 Cl dzz 56 -0.870196 2 C dyy
35 -0.827058 2 C s 110 0.823656 4 C px
Vector 124 Occ=0.000000D+00 E= 2.660005D+00
MO Center= -8.7D-01, -1.8D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.443973 2 C s 109 -3.631090 4 C s
39 -3.331268 2 C s 14 -3.114533 1 C s
176 2.645480 10 H s 146 -2.599312 7 H s
13 -1.905885 1 C pz 166 -1.747885 9 H s
156 1.709417 8 H s 136 -1.418173 6 H s
Vector 125 Occ=0.000000D+00 E= 2.736444D+00
MO Center= 2.3D-03, -7.8D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.173759 4 C s 43 -4.487798 2 C s
136 3.405268 6 H s 64 3.316646 3 Cl s
166 -2.659658 9 H s 101 -2.148527 4 C s
126 1.961885 5 H s 119 -1.472681 4 C dxx
45 1.431527 2 C py 122 -1.363528 4 C dyy
Vector 126 Occ=0.000000D+00 E= 2.743298D+00
MO Center= -1.2D-01, -7.4D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.117673 3 Cl s 43 2.989455 2 C s
39 2.961648 2 C s 14 -1.897975 1 C s
126 -1.813127 5 H s 146 1.608831 7 H s
166 -1.493210 9 H s 42 1.451679 2 C pz
12 -1.306940 1 C py 176 1.263057 10 H s
Vector 127 Occ=0.000000D+00 E= 2.805561D+00
MO Center= 6.1D-02, -6.0D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.966188 3 Cl s 126 -3.486757 5 H s
101 2.183263 4 C s 136 -1.698782 6 H s
39 -1.518267 2 C s 119 1.348398 4 C dxx
63 -1.262076 3 Cl s 122 1.255209 4 C dyy
146 1.152059 7 H s 133 -1.130515 5 H py
Vector 128 Occ=0.000000D+00 E= 2.822745D+00
MO Center= 2.0D-01, -9.8D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.536294 2 C s 43 -2.515972 2 C s
10 -2.186761 1 C s 176 -2.084409 10 H s
14 1.841332 1 C s 64 -1.547169 3 Cl s
156 1.493095 8 H s 104 -1.259677 4 C pz
146 1.198489 7 H s 41 1.112315 2 C py
Vector 129 Occ=0.000000D+00 E= 2.886561D+00
MO Center= -1.1D-02, -9.3D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.095904 6 H s 126 2.933852 5 H s
146 2.685859 7 H s 106 2.614384 4 C px
43 -2.346265 2 C s 14 1.907142 1 C s
110 -1.912598 4 C px 109 1.690382 4 C s
12 -1.492343 1 C py 138 1.439799 6 H s
Vector 130 Occ=0.000000D+00 E= 2.961164D+00
MO Center= -5.1D-01, -6.5D-01, -5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.936642 1 C s 43 -3.897787 2 C s
166 2.856619 9 H s 136 2.377683 6 H s
10 -2.045587 1 C s 101 -1.753902 4 C s
156 1.592810 8 H s 126 1.562367 5 H s
122 -1.440708 4 C dyy 109 1.302228 4 C s
Vector 131 Occ=0.000000D+00 E= 2.971227D+00
MO Center= -1.3D-01, -5.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.819671 10 H s 156 -2.426398 8 H s
43 1.831787 2 C s 35 -1.518731 2 C s
42 1.369530 2 C pz 184 1.229895 10 H pz
178 -1.179123 10 H s 175 -1.118001 10 H s
53 -1.099618 2 C dxx 40 -1.047438 2 C px
Vector 132 Occ=0.000000D+00 E= 3.030040D+00
MO Center= -4.5D-01, -6.9D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.861444 8 H s 10 2.656332 1 C s
166 -2.056991 9 H s 14 -1.395498 1 C s
126 1.219988 5 H s 6 1.185066 1 C s
105 -1.177042 4 C s 43 1.032292 2 C s
146 -1.032345 7 H s 164 0.999649 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.142392D+00
MO Center= -3.6D-01, -7.6D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.222456 7 H s 136 1.717557 6 H s
105 -1.431585 4 C s 43 1.181750 2 C s
12 -1.120123 1 C py 80 -1.116580 3 Cl s
10 -1.094815 1 C s 101 -0.724551 4 C s
117 -0.724352 4 C dyz 123 0.717093 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.205016D+00
MO Center= -8.4D-01, -7.1D-01, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.148008 2 C s 109 -1.761623 4 C s
146 -1.652568 7 H s 156 1.529374 8 H s
39 -1.431307 2 C s 10 1.301041 1 C s
13 -1.254775 1 C pz 166 -1.248529 9 H s
64 -1.038447 3 Cl s 26 0.893912 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.231584D+00
MO Center= -8.8D-01, -5.8D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.190821 9 H s 109 -1.340807 4 C s
28 -1.113232 1 C dyz 25 -0.929063 1 C dxy
12 0.854445 1 C py 126 0.853491 5 H s
26 -0.806264 1 C dxz 146 -0.799837 7 H s
19 0.754543 1 C dxy 168 -0.753222 9 H s
Vector 136 Occ=0.000000D+00 E= 3.247178D+00
MO Center= -4.1D-02, -8.8D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.504388 2 C s 10 1.879876 1 C s
126 -1.888689 5 H s 156 -1.650910 8 H s
109 -1.380814 4 C s 64 -1.055485 3 Cl s
176 0.925268 10 H s 103 -0.908429 4 C py
105 0.801534 4 C s 177 -0.799613 10 H s
Vector 137 Occ=0.000000D+00 E= 3.305059D+00
MO Center= 1.6D-01, -1.3D+00, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.871740 2 C s 10 3.526107 1 C s
109 3.484323 4 C s 14 1.633538 1 C s
120 -1.631233 4 C dxy 40 1.569559 2 C px
105 -1.401846 4 C s 176 -1.276471 10 H s
127 -1.104748 5 H s 6 -0.984356 1 C s
Vector 138 Occ=0.000000D+00 E= 3.364336D+00
MO Center= 2.5D-01, -1.3D+00, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612780 2 C s 42 -2.070309 2 C pz
14 -1.947783 1 C s 176 -1.471315 10 H s
117 -1.219930 4 C dyz 39 -1.168724 2 C s
121 -1.071774 4 C dxz 105 -1.058576 4 C s
123 1.029805 4 C dyz 177 -1.021355 10 H s
Vector 139 Occ=0.000000D+00 E= 3.407557D+00
MO Center= -4.1D-01, -5.9D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.635109 2 C s 10 3.587901 1 C s
11 1.980667 1 C px 39 -1.720984 2 C s
40 1.635533 2 C px 109 1.613805 4 C s
24 1.389985 1 C dxx 53 -1.302760 2 C dxx
156 -1.271433 8 H s 146 -1.165070 7 H s
Vector 140 Occ=0.000000D+00 E= 3.419524D+00
MO Center= 8.8D-02, -1.1D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.430392 4 C s 39 5.386462 2 C s
42 2.313355 2 C pz 176 2.265832 10 H s
107 -1.784470 4 C py 41 -1.587937 2 C py
120 1.581265 4 C dxy 106 1.441494 4 C px
58 -1.329869 2 C dzz 101 1.314363 4 C s
Vector 141 Occ=0.000000D+00 E= 3.465943D+00
MO Center= -1.5D-01, -4.8D-01, -3.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.142694 6 H s 41 -1.800903 2 C py
101 -1.786778 4 C s 126 1.766869 5 H s
119 -1.624464 4 C dxx 57 -1.518742 2 C dyz
38 -1.487117 2 C pz 176 -1.460426 10 H s
75 -1.339827 3 Cl py 14 1.263318 1 C s
Vector 142 Occ=0.000000D+00 E= 3.482921D+00
MO Center= -8.6D-01, -2.9D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.969755 1 C s 39 -3.145060 2 C s
11 3.097837 1 C px 40 2.870086 2 C px
109 2.086207 4 C s 6 -1.866856 1 C s
7 1.870272 1 C px 27 -1.848945 1 C dyy
105 -1.825867 4 C s 146 1.637292 7 H s
Vector 143 Occ=0.000000D+00 E= 3.511425D+00
MO Center= -8.5D-01, -6.9D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.910903 2 C s 41 -1.690281 2 C py
105 -1.606072 4 C s 43 1.588872 2 C s
28 -1.398759 1 C dyz 25 1.279482 1 C dxy
14 -1.003175 1 C s 22 0.981914 1 C dyz
55 0.909479 2 C dxz 19 -0.895540 1 C dxy
Vector 144 Occ=0.000000D+00 E= 3.555842D+00
MO Center= -1.1D+00, -4.4D-01, -4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.955918 2 C s 109 -2.718733 4 C s
39 -2.148870 2 C s 42 -1.979116 2 C pz
26 1.708514 1 C dxz 10 1.510942 1 C s
12 -1.384965 1 C py 41 1.184713 2 C py
20 -1.014892 1 C dxz 27 -0.984455 1 C dyy
Vector 145 Occ=0.000000D+00 E= 3.565988D+00
MO Center= -6.9D-01, -3.7D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.889078 1 C pz 43 1.728634 2 C s
40 -1.655988 2 C px 156 -1.648379 8 H s
39 1.469220 2 C s 166 1.471806 9 H s
42 -1.350831 2 C pz 80 -1.356476 3 Cl s
57 -1.312231 2 C dyz 9 1.280086 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.610296D+00
MO Center= -3.3D-01, -5.4D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.722239 7 H s 6 1.655409 1 C s
109 1.525318 4 C s 14 -1.444832 1 C s
166 -1.451830 9 H s 9 -1.316490 1 C pz
41 -1.275874 2 C py 39 1.189266 2 C s
126 1.194750 5 H s 56 1.160443 2 C dyy
Vector 147 Occ=0.000000D+00 E= 3.617016D+00
MO Center= -2.5D-01, -4.4D-01, -5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.272026 2 C s 6 2.844306 1 C s
14 -2.819128 1 C s 166 -2.720861 9 H s
176 -2.560960 10 H s 27 1.907720 1 C dyy
146 -1.833400 7 H s 58 1.652867 2 C dzz
109 -1.507002 4 C s 29 1.463912 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.663780D+00
MO Center= -2.2D-01, -4.6D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.090521 2 C s 54 -2.782924 2 C dxy
105 -2.424350 4 C s 146 -1.944511 7 H s
109 1.903626 4 C s 122 -1.775640 4 C dyy
126 1.747793 5 H s 107 -1.716818 4 C py
41 -1.640101 2 C py 48 1.438229 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.679487D+00
MO Center= -1.1D+00, -3.0D-01, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.088717 8 H s 9 -2.553740 1 C pz
43 -2.247461 2 C s 29 -1.994410 1 C dzz
164 -1.761925 8 H pz 13 -1.662734 1 C pz
26 1.550700 1 C dxz 146 -1.399746 7 H s
8 1.372216 1 C py 6 -1.333898 1 C s
Vector 150 Occ=0.000000D+00 E= 3.733050D+00
MO Center= -7.7D-01, -4.5D-01, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.412928 2 C s 166 3.271691 9 H s
28 -2.842578 1 C dyz 8 2.151480 1 C py
146 -2.052207 7 H s 57 1.997784 2 C dyz
12 1.853971 1 C py 126 1.590969 5 H s
103 1.394274 4 C py 14 -1.379468 1 C s
Vector 151 Occ=0.000000D+00 E= 3.787985D+00
MO Center= -4.9D-02, -7.5D-01, -2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.793663 2 C s 109 -3.740881 4 C s
126 -3.744901 5 H s 176 -3.389370 10 H s
101 3.173824 4 C s 39 -2.711512 2 C s
55 -2.700295 2 C dxz 120 2.691116 4 C dxy
58 2.671262 2 C dzz 35 2.541956 2 C s
Vector 152 Occ=0.000000D+00 E= 3.813067D+00
MO Center= -1.5D+00, -4.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.773476 7 H s 136 1.666117 6 H s
119 -1.247240 4 C dxx 8 1.192139 1 C py
28 -1.071890 1 C dyz 156 -0.986622 8 H s
102 -0.968973 4 C px 25 -0.901697 1 C dxy
10 0.741897 1 C s 153 0.731108 7 H py
Vector 153 Occ=0.000000D+00 E= 3.836806D+00
MO Center= -3.8D-01, -1.1D+00, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.120384 2 C s 136 -3.936362 6 H s
109 -3.390353 4 C s 119 2.779916 4 C dxx
102 2.408886 4 C px 39 -2.073430 2 C s
121 1.883529 4 C dxz 146 1.817876 7 H s
101 1.537468 4 C s 142 1.420956 6 H px
Vector 154 Occ=0.000000D+00 E= 3.929557D+00
MO Center= -5.2D-01, -8.0D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.044346 2 C s 14 -4.249642 1 C s
176 -1.357153 10 H s 105 -1.291159 4 C s
55 -1.100149 2 C dxz 11 1.069440 1 C px
177 -1.053315 10 H s 15 -0.981177 1 C px
184 -0.904547 10 H pz 38 -0.846007 2 C pz
Vector 155 Occ=0.000000D+00 E= 3.938239D+00
MO Center= -2.3D-01, -1.3D+00, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.485496 2 C s 109 -1.949756 4 C s
39 1.554245 2 C s 14 -1.445637 1 C s
10 -1.014692 1 C s 106 0.665057 4 C px
80 -0.659059 3 Cl s 127 0.652726 5 H s
40 -0.601315 2 C px 105 -0.582681 4 C s
Vector 156 Occ=0.000000D+00 E= 3.964757D+00
MO Center= -7.9D-02, -1.9D+00, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.037937 4 C s 131 -0.956026 5 H pz
134 0.821234 5 H pz 120 -0.692627 4 C dxy
11 -0.653772 1 C px 64 -0.654855 3 Cl s
108 -0.573890 4 C pz 176 0.539756 10 H s
12 0.533421 1 C py 42 0.512875 2 C pz
Vector 157 Occ=0.000000D+00 E= 3.973779D+00
MO Center= 1.2D+00, -1.6D+00, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.664975 2 C s 14 1.619310 1 C s
80 -1.328755 3 Cl s 109 -1.187543 4 C s
141 -1.018777 6 H pz 144 0.910908 6 H pz
121 -0.678220 4 C dxz 115 0.664143 4 C dxz
44 0.611765 2 C px 10 -0.451315 1 C s
Vector 158 Occ=0.000000D+00 E= 4.054371D+00
MO Center= -1.0D+00, -4.3D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.462393 1 C s 43 -2.228216 2 C s
105 1.655508 4 C s 39 -1.557848 2 C s
146 -1.445115 7 H s 11 -1.027962 1 C px
6 0.960301 1 C s 101 -0.890529 4 C s
126 0.892714 5 H s 107 0.864448 4 C py
Vector 159 Occ=0.000000D+00 E= 4.062415D+00
MO Center= -1.1D+00, -5.6D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.245249 2 C s 109 -1.096715 4 C s
136 1.077230 6 H s 46 0.970802 2 C pz
120 0.959737 4 C dxy 146 -0.923565 7 H s
64 -0.906912 3 Cl s 80 -0.828242 3 Cl s
105 -0.827272 4 C s 42 0.710003 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.087225D+00
MO Center= -1.5D-01, -6.7D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.844072 2 C s 105 -2.669311 4 C s
41 -1.661043 2 C py 107 -1.398997 4 C py
14 1.315292 1 C s 35 -1.177539 2 C s
176 1.003176 10 H s 58 -0.954195 2 C dzz
10 -0.851559 1 C s 140 -0.767870 6 H py
Vector 161 Occ=0.000000D+00 E= 4.121074D+00
MO Center= -6.2D-01, -4.5D-01, -7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.239895 3 Cl s 136 -1.217611 6 H s
42 1.146181 2 C pz 166 1.014828 9 H s
119 0.962101 4 C dxx 40 0.926484 2 C px
102 0.834990 4 C px 107 -0.803524 4 C py
27 -0.766135 1 C dyy 41 0.754238 2 C py
Vector 162 Occ=0.000000D+00 E= 4.132364D+00
MO Center= -7.5D-01, -1.7D-01, -8.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.235953 1 C pz 10 1.060033 1 C s
41 -0.940273 2 C py 39 -0.929719 2 C s
182 -0.873914 10 H px 40 0.840899 2 C px
179 0.718265 10 H px 151 0.645314 7 H pz
157 -0.634048 8 H s 154 -0.627913 7 H pz
Vector 163 Occ=0.000000D+00 E= 4.143923D+00
MO Center= -8.7D-01, -6.7D-01, -7.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.510225 2 C py 101 0.763339 4 C s
183 -0.717083 10 H py 13 0.697000 1 C pz
14 0.699171 1 C s 109 -0.696674 4 C s
180 0.625963 10 H py 12 -0.614246 1 C py
171 0.599282 9 H pz 64 -0.584825 3 Cl s
Vector 164 Occ=0.000000D+00 E= 4.188898D+00
MO Center= -5.5D-01, -7.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.688358 1 C s 39 -1.558578 2 C s
106 -0.919670 4 C px 136 0.911991 6 H s
107 0.815044 4 C py 12 -0.805178 1 C py
40 0.799989 2 C px 101 -0.735810 4 C s
126 0.737856 5 H s 10 0.678359 1 C s
Vector 165 Occ=0.000000D+00 E= 4.230135D+00
MO Center= -7.0D-01, -8.9D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.889669 2 C s 43 4.297323 2 C s
105 -3.478300 4 C s 80 -2.081902 3 Cl s
10 -1.571391 1 C s 109 -1.497588 4 C s
126 1.260879 5 H s 11 -1.236673 1 C px
103 1.171381 4 C py 120 -1.056713 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.297721D+00
MO Center= -1.5D+00, -4.2D-01, -4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.689241 2 C s 10 2.195059 1 C s
109 -1.675110 4 C s 14 1.485960 1 C s
64 -1.376889 3 Cl s 39 1.269500 2 C s
40 -1.215506 2 C px 136 1.216918 6 H s
7 -1.163988 1 C px 156 -1.166646 8 H s
Vector 167 Occ=0.000000D+00 E= 4.530042D+00
MO Center= -2.0D-01, -8.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.983124 3 Cl s 43 2.794622 2 C s
63 2.040041 3 Cl s 14 1.947691 1 C s
80 -1.918257 3 Cl s 105 1.451877 4 C s
126 -1.339030 5 H s 93 -1.279485 3 Cl dyy
136 -1.284120 6 H s 95 -1.226437 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.601726D+00
MO Center= 4.7D-01, 8.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.987200 3 Cl s 63 6.584113 3 Cl s
90 -4.210528 3 Cl dxx 95 -4.158243 3 Cl dzz
93 -4.117578 3 Cl dyy 62 -3.577252 3 Cl s
87 -3.128519 3 Cl dyy 89 -3.124973 3 Cl dzz
84 -3.107036 3 Cl dxx 80 -3.037416 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.789496D+00
MO Center= -2.3D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.505929 2 C px 103 -1.228247 4 C py
7 1.177492 1 C px 109 -1.023567 4 C s
40 0.990840 2 C px 6 0.949156 1 C s
43 0.941727 2 C s 37 -0.921805 2 C py
24 0.852863 1 C dxx 105 -0.849329 4 C s
Vector 170 Occ=0.000000D+00 E= 4.909524D+00
MO Center= -8.6D-02, -4.3D-01, -8.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.372888 2 C s 14 -2.232889 1 C s
109 -1.961176 4 C s 177 -1.175277 10 H s
39 -1.122212 2 C s 10 1.044209 1 C s
101 -1.040348 4 C s 80 -1.030964 3 Cl s
181 0.994198 10 H pz 38 0.964030 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.932137D+00
MO Center= 7.5D-01, -1.7D+00, -3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.289510 4 C px 110 -1.199590 4 C px
137 1.188279 6 H s 127 -1.036386 5 H s
139 0.958784 6 H px 126 0.768755 5 H s
138 0.683107 6 H s 116 -0.662256 4 C dyy
130 0.662648 5 H py 64 0.657750 3 Cl s
Vector 172 Occ=0.000000D+00 E= 5.033456D+00
MO Center= -1.7D+00, -4.7D-01, -7.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.410171 1 C py 166 1.270003 9 H s
22 -1.168157 1 C dyz 146 -0.933845 7 H s
43 -0.878982 2 C s 80 0.883192 3 Cl s
19 -0.866581 1 C dxy 54 0.809143 2 C dxy
9 0.798471 1 C pz 170 0.725031 9 H py
Vector 173 Occ=0.000000D+00 E= 5.060149D+00
MO Center= -1.6D+00, -1.4D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.451290 2 C s 109 -2.663131 4 C s
39 -1.644104 2 C s 9 -1.344493 1 C pz
14 -1.146747 1 C s 156 1.029606 8 H s
55 -0.995034 2 C dxz 146 -0.897854 7 H s
161 -0.892157 8 H pz 126 -0.830462 5 H s
Vector 174 Occ=0.000000D+00 E= 8.683428D+00
MO Center= 4.4D-01, -1.3D+00, -1.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.318894 4 C s 105 5.625514 4 C s
43 -5.181429 2 C s 39 4.010957 2 C s
113 -2.937681 4 C dxx 116 -2.947462 4 C dyy
118 -2.925731 4 C dzz 35 2.421744 2 C s
14 2.320268 1 C s 119 -2.222511 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.784297D+00
MO Center= -3.7D-01, -4.1D-01, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.844075 2 C s 35 4.717873 2 C s
6 3.783669 1 C s 105 -3.789550 4 C s
43 -2.700923 2 C s 10 2.609476 1 C s
47 -2.610332 2 C dxx 52 -2.584669 2 C dzz
50 -2.544816 2 C dyy 53 -2.437432 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.816802D+00
MO Center= -1.1D+00, -3.7D-01, -4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316111 1 C s 6 5.372999 1 C s
39 -4.665520 2 C s 21 -2.775727 1 C dyy
23 -2.776119 1 C dzz 18 -2.711666 1 C dxx
35 -2.426017 2 C s 27 -2.390489 1 C dyy
29 -2.392565 1 C dzz 105 2.385382 4 C s
Vector 177 Occ=0.000000D+00 E= 1.440745D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.020831 3 Cl s 63 4.801414 3 Cl s
61 -3.154118 3 Cl s 84 -2.576943 3 Cl dxx
87 -2.580292 3 Cl dyy 89 -2.578220 3 Cl dzz
90 -2.000168 3 Cl dxx 95 -1.995053 3 Cl dzz
93 -1.982016 3 Cl dyy 80 -1.516153 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613262D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.878369 3 Cl pz 67 2.853797 3 Cl pz
73 -2.051878 3 Cl pz 43 1.530309 2 C s
68 -1.419896 3 Cl px 65 -1.407696 3 Cl px
69 -1.287396 3 Cl py 66 -1.276305 3 Cl py
76 1.126130 3 Cl pz 71 1.010955 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617835D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.844154 3 Cl px 65 2.820875 3 Cl px
71 -2.031726 3 Cl px 69 -1.893485 3 Cl py
66 -1.878118 3 Cl py 72 1.354607 3 Cl py
74 1.119074 3 Cl px 109 -0.831467 4 C s
75 -0.756047 3 Cl py 43 0.613244 2 C s
Vector 180 Occ=0.000000D+00 E= 2.733726D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.683947 3 Cl py 69 2.676995 3 Cl py
43 -2.221020 2 C s 72 -2.103859 3 Cl py
67 1.898654 3 Cl pz 70 1.893541 3 Cl pz
39 1.593019 2 C s 75 1.591107 3 Cl py
73 -1.490932 3 Cl pz 65 1.414344 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.463218D+01
MO Center= 4.9D-01, -1.4D+00, -1.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.170877 4 C s 101 5.766150 4 C s
43 -4.969469 2 C s 97 -4.239452 4 C s
39 3.418998 2 C s 118 -2.578237 4 C dzz
116 -2.555909 4 C dyy 113 -2.539344 4 C dxx
14 2.525628 1 C s 124 -2.499485 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497425D+01
MO Center= -1.3D+00, -3.1D-01, -4.6D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.381880 1 C s 6 5.553558 1 C s
39 4.192773 2 C s 2 -4.150705 1 C s
18 -2.540311 1 C dxx 24 -2.532823 1 C dxx
21 -2.508230 1 C dyy 23 -2.513703 1 C dzz
27 -2.396902 1 C dyy 1 2.343603 1 C s
Vector 183 Occ=0.000000D+00 E= 3.538259D+01
MO Center= -2.2D-01, -3.8D-01, -4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.411581 2 C s 10 -5.495622 1 C s
35 4.245113 2 C s 31 -4.013684 2 C s
105 -4.001845 4 C s 56 -3.025136 2 C dyy
58 -2.975786 2 C dzz 53 -2.950713 2 C dxx
52 -2.471190 2 C dzz 50 -2.448472 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214096D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978673 3 Cl s 61 -1.764302 3 Cl s
59 -1.555371 3 Cl s 64 1.154026 3 Cl s
63 1.090266 3 Cl s 62 0.779311 3 Cl s
84 -0.618684 3 Cl dxx 87 -0.619388 3 Cl dyy
89 -0.618909 3 Cl dzz 90 -0.454240 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026572D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411440 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061632D+01
MO Center= -3.8D-02, -2.8D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566569 2 C s 31 0.453193 2 C s
39 0.068991 2 C s 35 0.025878 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055710D+01
MO Center= 5.5D-01, -1.6D+00, -6.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566422 4 C s 97 0.452726 4 C s
105 0.055207 4 C s 101 0.033549 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054557D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566342 1 C s 2 0.453591 1 C s
10 0.052692 1 C s 6 0.031058 1 C s
Vector 5 Occ=1.000000D+00 E=-9.799787D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498252 3 Cl s
60 -0.327485 3 Cl s 59 -0.121962 3 Cl s
64 0.025409 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.524341D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901848 3 Cl py 67 0.726202 3 Cl pz
65 0.438480 3 Cl px 69 0.244481 3 Cl py
70 0.196861 3 Cl pz 68 0.118867 3 Cl px
72 0.033754 3 Cl py 73 0.027157 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.518262D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.155051 3 Cl px 67 -0.351371 3 Cl pz
68 0.312970 3 Cl px 66 -0.278592 3 Cl py
70 -0.095205 3 Cl pz 69 -0.075486 3 Cl py
71 0.041652 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.518198D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.940016 3 Cl pz 66 -0.801883 3 Cl py
70 0.254701 3 Cl pz 69 -0.217278 3 Cl py
65 0.092547 3 Cl px 73 0.033905 3 Cl pz
72 -0.028943 3 Cl py 68 0.025076 3 Cl px
Vector 9 Occ=1.000000D+00 E=-9.662360D-01
MO Center= 1.5D-01, 2.8D-01, -1.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.460741 3 Cl s 35 0.310651 2 C s
62 -0.270014 3 Cl s 64 0.157469 3 Cl s
6 0.145231 1 C s 61 -0.140313 3 Cl s
31 -0.107408 2 C s 101 0.104442 4 C s
80 0.099829 3 Cl s 105 0.075861 4 C s
Vector 10 Occ=1.000000D+00 E=-8.511765D-01
MO Center= -3.0D-01, 9.0D-02, -8.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.451200 3 Cl s 6 -0.285921 1 C s
62 -0.263723 3 Cl s 35 -0.191049 2 C s
64 0.184877 3 Cl s 61 -0.137257 3 Cl s
101 -0.131211 4 C s 2 0.101609 1 C s
10 -0.086315 1 C s 80 0.085546 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.702186D-01
MO Center= -3.5D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.316713 4 C s 6 0.296642 1 C s
105 -0.173648 4 C s 35 -0.137061 2 C s
97 0.118047 4 C s 10 0.110229 1 C s
63 0.109820 3 Cl s 2 -0.103759 1 C s
36 -0.094252 2 C px 37 0.078632 2 C py
Vector 12 Occ=1.000000D+00 E=-6.579309D-01
MO Center= 3.1D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298050 2 C s 101 -0.239005 4 C s
63 -0.156298 3 Cl s 105 -0.142081 4 C s
6 -0.133978 1 C s 39 0.118430 2 C s
176 0.116184 10 H s 64 -0.103861 3 Cl s
175 0.102031 10 H s 43 -0.097485 2 C s
Vector 13 Occ=1.000000D+00 E=-5.435752D-01
MO Center= -4.4D-01, -3.3D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210476 2 C pz 9 0.163120 1 C pz
42 0.145622 2 C pz 43 -0.141126 2 C s
34 0.136172 2 C pz 176 -0.126520 10 H s
75 -0.123940 3 Cl py 5 0.112389 1 C pz
156 0.104571 8 H s 103 0.099861 4 C py
Vector 14 Occ=1.000000D+00 E=-5.342654D-01
MO Center= -3.4D-02, -6.7D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.170213 4 C px 136 0.169654 6 H s
75 -0.138504 3 Cl py 8 0.137515 1 C py
64 -0.129212 3 Cl s 98 0.125523 4 C px
135 0.116513 6 H s 37 0.114917 2 C py
126 -0.112409 5 H s 146 0.108523 7 H s
Vector 15 Occ=1.000000D+00 E=-5.066198D-01
MO Center= -4.7D-01, -7.9D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.171479 4 C py 126 -0.159714 5 H s
36 0.152117 2 C px 74 0.150220 3 Cl px
166 0.149022 9 H s 8 -0.147678 1 C py
7 -0.124943 1 C px 99 0.122844 4 C py
37 -0.118712 2 C py 125 -0.112654 5 H s
Vector 16 Occ=1.000000D+00 E=-4.521446D-01
MO Center= -7.2D-01, -4.7D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.188517 1 C pz 156 0.185611 8 H s
36 0.165090 2 C px 7 -0.151581 1 C px
13 0.138548 1 C pz 155 0.136678 8 H s
76 -0.133979 3 Cl pz 40 0.130867 2 C px
5 0.129511 1 C pz 43 0.115575 2 C s
Vector 17 Occ=1.000000D+00 E=-4.387666D-01
MO Center= -7.3D-01, -3.3D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.203473 1 C py 146 0.195583 7 H s
12 0.160822 1 C py 37 -0.154703 2 C py
145 0.144923 7 H s 4 0.140106 1 C py
136 -0.128902 6 H s 102 -0.128021 4 C px
76 0.126360 3 Cl pz 103 0.106498 4 C py
Vector 18 Occ=1.000000D+00 E=-4.305893D-01
MO Center= -1.6D-01, -5.5D-02, -6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.280803 3 Cl py 76 0.195146 3 Cl pz
66 -0.180114 3 Cl py 64 0.139569 3 Cl s
78 0.135475 3 Cl py 38 -0.134672 2 C pz
72 0.134185 3 Cl py 166 -0.131376 9 H s
9 0.129292 1 C pz 67 -0.125703 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.609513D-01
MO Center= 4.5D-01, 8.3D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.464206 3 Cl px 77 0.326694 3 Cl px
65 -0.284804 3 Cl px 75 -0.253313 3 Cl py
71 0.216857 3 Cl px 78 -0.181543 3 Cl py
66 0.155175 3 Cl py 72 -0.118109 3 Cl py
7 0.091396 1 C px 36 -0.088211 2 C px
Vector 20 Occ=1.000000D+00 E=-3.586153D-01
MO Center= 4.9D-01, 8.3D-01, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.420630 3 Cl pz 79 0.294507 3 Cl pz
67 -0.257612 3 Cl pz 75 -0.247883 3 Cl py
74 -0.205477 3 Cl px 73 0.196230 3 Cl pz
78 -0.166598 3 Cl py 66 0.151758 3 Cl py
77 -0.141140 3 Cl px 176 0.136436 10 H s
Vector 21 Occ=0.000000D+00 E=-4.834311D-02
MO Center= 3.5D-01, -1.5D+00, 2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.181602 2 C s 80 -1.336898 3 Cl s
14 -0.871066 1 C s 46 0.648570 2 C pz
105 0.394209 4 C s 112 0.379638 4 C pz
39 -0.364751 2 C s 108 0.361040 4 C pz
82 0.320651 3 Cl py 45 0.312017 2 C py
Vector 22 Occ=0.000000D+00 E=-2.382374D-03
MO Center= -6.3D-01, -1.3D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.640552 1 C s 43 -3.015311 2 C s
109 2.266929 4 C s 178 -1.467798 10 H s
168 -1.424589 9 H s 46 -1.143448 2 C pz
80 1.130774 3 Cl s 128 -0.980958 5 H s
44 0.744164 2 C px 148 -0.681980 7 H s
Vector 23 Occ=0.000000D+00 E= 1.943463D-02
MO Center= -1.9D-01, -1.2D+00, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -2.335060 7 H s 109 -2.247481 4 C s
138 2.169125 6 H s 43 2.148224 2 C s
14 2.126946 1 C s 128 1.548184 5 H s
80 -1.393244 3 Cl s 178 -0.953139 10 H s
110 -0.788016 4 C px 168 -0.755500 9 H s
Vector 24 Occ=0.000000D+00 E= 2.038456D-02
MO Center= -6.9D-01, -8.4D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.027664 2 C s 14 -5.573205 1 C s
178 -3.367401 10 H s 168 1.751567 9 H s
128 1.598978 5 H s 109 -1.431257 4 C s
138 -1.407140 6 H s 46 -1.174893 2 C pz
158 1.067733 8 H s 110 1.026981 4 C px
Vector 25 Occ=0.000000D+00 E= 2.985948D-02
MO Center= -1.1D+00, -7.6D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.854103 2 C s 14 -3.075236 1 C s
138 2.863412 6 H s 158 2.451105 8 H s
128 -2.293866 5 H s 168 -1.955278 9 H s
148 1.890022 7 H s 109 -1.514729 4 C s
110 -1.370147 4 C px 178 -1.303275 10 H s
Vector 26 Occ=0.000000D+00 E= 4.115836D-02
MO Center= 7.6D-02, 4.7D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.870002 2 C s 109 -4.620167 4 C s
80 -4.403428 3 Cl s 14 -2.397129 1 C s
158 -2.381035 8 H s 46 1.695281 2 C pz
138 1.669058 6 H s 148 1.624843 7 H s
82 1.503617 3 Cl py 168 1.255546 9 H s
Vector 27 Occ=0.000000D+00 E= 5.010805D-02
MO Center= -4.9D-01, -5.4D-02, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.569865 4 C s 43 7.504080 2 C s
148 4.277689 7 H s 158 -2.867181 8 H s
45 -2.590060 2 C py 128 2.485826 5 H s
80 2.377944 3 Cl s 14 -2.214263 1 C s
110 2.016121 4 C px 168 -1.914086 9 H s
Vector 28 Occ=0.000000D+00 E= 5.151487D-02
MO Center= -2.9D-01, -1.1D+00, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.619713 5 H s 138 -4.384581 6 H s
168 -4.244951 9 H s 14 3.524233 1 C s
110 2.625978 4 C px 148 2.185294 7 H s
43 -2.085500 2 C s 16 -1.660108 1 C py
15 1.123288 1 C px 111 1.080143 4 C py
Vector 29 Occ=0.000000D+00 E= 7.371311D-02
MO Center= -5.9D-01, -5.1D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.698453 2 C s 109 -9.798581 4 C s
14 -8.972589 1 C s 15 -3.883636 1 C px
46 3.682601 2 C pz 111 -3.401855 4 C py
178 3.199690 10 H s 45 -2.747003 2 C py
168 -2.423418 9 H s 158 2.144189 8 H s
Vector 30 Occ=0.000000D+00 E= 8.488694D-02
MO Center= -1.7D-01, -3.9D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.776035 2 C s 14 -4.648287 1 C s
109 -3.821921 4 C s 45 -3.751639 2 C py
111 -2.274077 4 C py 16 2.040002 1 C py
128 -1.809996 5 H s 158 1.715213 8 H s
80 1.357939 3 Cl s 17 -1.307783 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.873128D-02
MO Center= -8.7D-04, -7.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.767008 2 C s 109 -7.961329 4 C s
14 -4.006210 1 C s 80 -3.086485 3 Cl s
111 -2.445223 4 C py 158 2.409051 8 H s
46 2.194079 2 C pz 17 -2.001912 1 C pz
178 1.566192 10 H s 112 1.359442 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.074296D-01
MO Center= -4.0D-01, -9.1D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.192779 2 C s 109 -13.558150 4 C s
14 -13.299797 1 C s 44 -5.212569 2 C px
128 4.827011 5 H s 45 -3.994228 2 C py
15 -3.943239 1 C px 110 2.659410 4 C px
16 2.163523 1 C py 17 1.921039 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.116096D-01
MO Center= 6.3D-02, -4.4D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.213874 2 C s 109 -5.418461 4 C s
80 -4.775540 3 Cl s 14 -3.941887 1 C s
46 3.284554 2 C pz 168 3.222028 9 H s
111 -3.044991 4 C py 138 -2.887896 6 H s
45 -2.871284 2 C py 158 -2.714144 8 H s
Vector 34 Occ=0.000000D+00 E= 1.155080D-01
MO Center= -1.8D-01, 3.4D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -13.476322 4 C s 14 12.628573 1 C s
44 7.579116 2 C px 15 5.838070 1 C px
111 -4.073537 4 C py 45 -3.979691 2 C py
43 -3.800896 2 C s 168 3.330235 9 H s
128 -2.164910 5 H s 81 -1.674619 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.203052D-01
MO Center= 4.7D-01, 9.4D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.247299 4 C s 14 9.479302 1 C s
43 -8.288992 2 C s 44 7.075392 2 C px
45 -3.600454 2 C py 80 2.921351 3 Cl s
15 2.634466 1 C px 110 -1.856089 4 C px
39 1.729210 2 C s 82 -1.690629 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.264166D-01
MO Center= 5.4D-02, 4.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.565538 1 C s 109 -14.841701 4 C s
44 6.600657 2 C px 46 6.046795 2 C pz
45 -5.068760 2 C py 111 -4.445553 4 C py
15 4.421824 1 C px 17 -3.556162 1 C pz
158 3.316456 8 H s 16 2.923209 1 C py
Vector 37 Occ=0.000000D+00 E= 1.309448D-01
MO Center= -9.2D-02, -7.5D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.679103 2 C s 80 -11.353330 3 Cl s
46 6.599529 2 C pz 45 5.295108 2 C py
109 -3.853325 4 C s 14 -3.002315 1 C s
17 -2.628137 1 C pz 83 2.615279 3 Cl pz
44 2.217881 2 C px 112 -1.693881 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.360254D-01
MO Center= -6.8D-01, -3.0D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.288234 1 C s 44 6.519170 2 C px
109 -5.102034 4 C s 178 -5.019507 10 H s
46 -4.350727 2 C pz 43 3.071470 2 C s
111 -3.049459 4 C py 148 -2.161654 7 H s
158 -2.073118 8 H s 168 -1.822427 9 H s
Vector 39 Occ=0.000000D+00 E= 1.498249D-01
MO Center= -4.8D-01, -1.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.040471 1 C s 43 -8.043005 2 C s
109 -7.326674 4 C s 178 5.718269 10 H s
46 4.520264 2 C pz 44 3.893327 2 C px
168 -3.786383 9 H s 158 -3.371513 8 H s
80 -2.542550 3 Cl s 16 -2.151261 1 C py
Vector 40 Occ=0.000000D+00 E= 1.526183D-01
MO Center= -5.3D-01, 3.5D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.218297 2 C s 109 -15.171783 4 C s
80 -5.066978 3 Cl s 14 -4.465818 1 C s
148 3.925465 7 H s 178 -3.923163 10 H s
44 3.871353 2 C px 158 2.887309 8 H s
45 -2.757402 2 C py 168 -2.755703 9 H s
Vector 41 Occ=0.000000D+00 E= 1.581802D-01
MO Center= 4.4D-01, -7.1D-01, 4.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.792722 1 C s 43 -11.445128 2 C s
138 -8.376301 6 H s 110 7.313127 4 C px
15 7.040168 1 C px 148 5.680630 7 H s
17 4.323625 1 C pz 46 -3.960211 2 C pz
16 -3.530624 1 C py 80 3.028487 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.644755D-01
MO Center= 3.3D-01, -9.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.455775 2 C s 14 -17.115550 1 C s
109 -11.384104 4 C s 128 -8.849578 5 H s
111 -8.047727 4 C py 138 7.149565 6 H s
110 -5.150616 4 C px 80 -5.118839 3 Cl s
168 3.838880 9 H s 46 3.028474 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.810876D-01
MO Center= -5.3D-01, -1.5D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.025525 2 C s 109 -21.183800 4 C s
80 -8.928697 3 Cl s 110 6.771574 4 C px
128 6.206698 5 H s 14 -5.905303 1 C s
158 -5.399009 8 H s 148 4.285720 7 H s
17 3.673013 1 C pz 45 -3.495642 2 C py
Vector 44 Occ=0.000000D+00 E= 1.846508D-01
MO Center= -8.6D-01, -2.3D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.591072 2 C s 109 -20.836154 4 C s
14 -11.228428 1 C s 45 -7.740760 2 C py
80 7.294158 3 Cl s 168 -6.750918 9 H s
110 5.155602 4 C px 148 5.105727 7 H s
16 -4.562000 1 C py 46 3.401355 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.154331D-01
MO Center= -1.1D+00, -1.1D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.377461 2 C s 14 -9.576875 1 C s
109 -8.680115 4 C s 80 -5.333532 3 Cl s
105 -3.748200 4 C s 15 -3.400577 1 C px
127 2.400192 5 H s 158 -2.354075 8 H s
168 2.250886 9 H s 44 -2.175563 2 C px
Vector 46 Occ=0.000000D+00 E= 2.261113D-01
MO Center= -6.8D-01, -2.3D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.817557 2 C s 109 -26.068305 4 C s
14 -24.145040 1 C s 80 -10.978502 3 Cl s
46 9.331061 2 C pz 44 -5.473945 2 C px
15 -5.047350 1 C px 45 -5.033592 2 C py
178 4.141775 10 H s 110 4.090325 4 C px
Vector 47 Occ=0.000000D+00 E= 2.423323D-01
MO Center= -3.2D-01, -1.6D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.468088 3 Cl s 109 -10.027571 4 C s
43 -8.124686 2 C s 45 -8.093682 2 C py
14 5.833248 1 C s 46 -4.476168 2 C pz
111 -4.129428 4 C py 82 -3.801317 3 Cl py
105 3.814668 4 C s 64 -3.132807 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.576691D-01
MO Center= -1.9D-01, -3.5D-01, -4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.824964 2 C s 14 -9.688882 1 C s
80 -8.007992 3 Cl s 177 -4.308598 10 H s
15 -2.785839 1 C px 110 2.595659 4 C px
138 -2.206793 6 H s 39 -2.145958 2 C s
42 -2.055660 2 C pz 82 2.059568 3 Cl py
Vector 49 Occ=0.000000D+00 E= 2.746165D-01
MO Center= 7.0D-02, -7.1D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.230866 2 C s 14 -14.119886 1 C s
109 -8.872415 4 C s 110 -5.502851 4 C px
10 -4.944830 1 C s 80 -4.775668 3 Cl s
111 -4.657780 4 C py 44 4.403267 2 C px
138 4.209616 6 H s 128 -3.774087 5 H s
Vector 50 Occ=0.000000D+00 E= 2.999198D-01
MO Center= -8.4D-01, -4.4D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.274822 1 C s 109 -8.930179 4 C s
39 -7.110471 2 C s 10 6.321605 1 C s
157 -4.748647 8 H s 46 4.154725 2 C pz
147 -3.611450 7 H s 167 -3.610424 9 H s
105 3.500893 4 C s 15 3.318188 1 C px
Vector 51 Occ=0.000000D+00 E= 3.101431D-01
MO Center= -2.6D-01, -8.7D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.693147 4 C s 110 -6.604433 4 C px
10 5.596873 1 C s 14 4.878062 1 C s
45 4.736637 2 C py 138 4.233746 6 H s
127 -4.109418 5 H s 147 -3.589890 7 H s
43 -3.565452 2 C s 137 3.472307 6 H s
Vector 52 Occ=0.000000D+00 E= 3.371381D-01
MO Center= -2.2D-01, -4.8D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.793217 2 C s 109 -28.364417 4 C s
80 -15.915533 3 Cl s 177 -6.798483 10 H s
39 6.262323 2 C s 110 6.118646 4 C px
14 -5.768326 1 C s 105 -4.380378 4 C s
178 -4.266281 10 H s 157 -4.098405 8 H s
Vector 53 Occ=0.000000D+00 E= 4.132376D-01
MO Center= -7.0D-01, 7.2D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.612401 1 C s 105 -5.104408 4 C s
6 -2.716707 1 C s 167 -2.603642 9 H s
39 2.267814 2 C s 16 -1.981017 1 C py
109 1.768869 4 C s 27 -1.546876 1 C dyy
168 -1.516763 9 H s 29 -1.492977 1 C dzz
Vector 54 Occ=0.000000D+00 E= 4.247644D-01
MO Center= -9.0D-02, 5.4D-01, 6.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.808354 2 C s 14 -9.101124 1 C s
109 -7.477948 4 C s 64 3.733870 3 Cl s
80 -3.472646 3 Cl s 105 -3.324144 4 C s
39 -3.055635 2 C s 10 -2.782901 1 C s
82 1.919792 3 Cl py 45 -1.627798 2 C py
Vector 55 Occ=0.000000D+00 E= 4.359340D-01
MO Center= 2.2D-01, -1.9D-01, -4.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.071648 2 C s 105 -9.558430 4 C s
109 -8.676442 4 C s 14 -5.365901 1 C s
46 4.423059 2 C pz 80 -4.127338 3 Cl s
45 -3.731757 2 C py 110 3.685525 4 C px
101 3.459026 4 C s 44 -3.083150 2 C px
Vector 56 Occ=0.000000D+00 E= 4.401723D-01
MO Center= -4.0D-01, -4.3D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.880358 2 C s 109 -6.731641 4 C s
111 -4.768972 4 C py 128 -4.310665 5 H s
10 -4.173750 1 C s 110 -3.144385 4 C px
44 3.003939 2 C px 138 2.777808 6 H s
137 2.346649 6 H s 127 -2.315423 5 H s
Vector 57 Occ=0.000000D+00 E= 4.729906D-01
MO Center= -2.3D-01, 2.9D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.441517 4 C s 105 -3.270271 4 C s
10 3.226747 1 C s 43 2.980264 2 C s
46 -2.651350 2 C pz 158 -2.312210 8 H s
14 2.159733 1 C s 17 2.105437 1 C pz
177 -1.786229 10 H s 16 1.589131 1 C py
Vector 58 Occ=0.000000D+00 E= 4.872908D-01
MO Center= 3.4D-01, 2.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.817750 2 C s 14 -11.162354 1 C s
105 -8.606660 4 C s 39 7.475775 2 C s
80 -6.520399 3 Cl s 10 -5.780725 1 C s
44 -3.205728 2 C px 101 2.666754 4 C s
46 2.258924 2 C pz 78 2.203832 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.913070D-01
MO Center= 2.0D-01, -1.6D-01, 1.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.555919 4 C s 43 -13.012777 2 C s
45 4.022352 2 C py 105 -3.231559 4 C s
128 -2.221868 5 H s 46 -2.204915 2 C pz
80 2.114611 3 Cl s 10 1.939866 1 C s
44 -1.554469 2 C px 78 -1.525513 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.988559D-01
MO Center= 2.6D-01, -5.6D-02, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.085152 2 C s 109 -3.751381 4 C s
105 3.732276 4 C s 10 -3.376042 1 C s
138 3.133794 6 H s 14 -2.149122 1 C s
46 -1.865590 2 C pz 110 -1.855407 4 C px
101 -1.606530 4 C s 137 1.526117 6 H s
Vector 61 Occ=0.000000D+00 E= 5.094287D-01
MO Center= 8.8D-02, -2.6D-02, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.331442 2 C s 39 -12.515470 2 C s
14 -11.721074 1 C s 10 8.771486 1 C s
109 -5.701406 4 C s 46 5.043150 2 C pz
105 4.051249 4 C s 35 3.657573 2 C s
44 -3.350177 2 C px 177 2.546589 10 H s
Vector 62 Occ=0.000000D+00 E= 5.153004D-01
MO Center= -5.4D-01, 1.9D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.185316 1 C s 14 -8.122861 1 C s
109 5.541216 4 C s 46 -3.403820 2 C pz
44 -3.330932 2 C px 40 2.681545 2 C px
6 -2.538040 1 C s 17 2.426646 1 C pz
168 2.247630 9 H s 39 -1.870793 2 C s
Vector 63 Occ=0.000000D+00 E= 5.327813D-01
MO Center= 2.1D-01, -2.8D-01, 8.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.794619 2 C s 39 -5.758553 2 C s
41 2.622245 2 C py 80 -2.380348 3 Cl s
128 -2.093080 5 H s 44 1.973804 2 C px
110 -1.841966 4 C px 16 1.823998 1 C py
178 -1.821528 10 H s 107 1.800862 4 C py
Vector 64 Occ=0.000000D+00 E= 5.554697D-01
MO Center= -1.1D-01, -7.5D-02, -6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.609627 2 C s 14 -8.530634 1 C s
39 -6.212904 2 C s 105 -5.068587 4 C s
109 -3.857574 4 C s 64 -3.528436 3 Cl s
10 -2.732117 1 C s 15 -2.177299 1 C px
158 1.918999 8 H s 35 1.906903 2 C s
Vector 65 Occ=0.000000D+00 E= 5.621544D-01
MO Center= 8.2D-02, -8.5D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.746703 2 C s 39 9.289303 2 C s
105 -8.512989 4 C s 80 -6.308330 3 Cl s
14 -6.148031 1 C s 109 -4.666741 4 C s
10 -4.391852 1 C s 177 -3.385490 10 H s
35 -2.680732 2 C s 101 2.580789 4 C s
Vector 66 Occ=0.000000D+00 E= 5.723907D-01
MO Center= -6.5D-01, -2.9D-01, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.744261 1 C s 43 -4.757332 2 C s
80 -4.733226 3 Cl s 109 4.659964 4 C s
64 3.679189 3 Cl s 14 3.203705 1 C s
110 -3.194100 4 C px 39 3.061343 2 C s
6 -2.930912 1 C s 105 -2.763691 4 C s
Vector 67 Occ=0.000000D+00 E= 5.821403D-01
MO Center= -4.4D-01, -8.1D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.541070 2 C s 39 6.642497 2 C s
10 -6.473622 1 C s 109 -5.321216 4 C s
80 -2.851511 3 Cl s 46 2.044238 2 C pz
6 1.850803 1 C s 35 -1.787128 2 C s
148 -1.770501 7 H s 178 1.776649 10 H s
Vector 68 Occ=0.000000D+00 E= 5.888282D-01
MO Center= -8.5D-01, -4.6D-01, -5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.612148 2 C s 10 -4.532303 1 C s
105 -3.922916 4 C s 109 2.830124 4 C s
177 -2.713751 10 H s 12 -2.429477 1 C py
157 2.294476 8 H s 147 2.176049 7 H s
14 -1.926069 1 C s 35 -1.798300 2 C s
Vector 69 Occ=0.000000D+00 E= 6.012018D-01
MO Center= -7.7D-01, -8.3D-01, -2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.150595 2 C s 109 -8.221709 4 C s
105 -4.483664 4 C s 14 -3.564969 1 C s
39 3.400751 2 C s 11 -3.035496 1 C px
46 2.827835 2 C pz 80 -2.829553 3 Cl s
168 2.777314 9 H s 111 -2.567565 4 C py
Vector 70 Occ=0.000000D+00 E= 6.060067D-01
MO Center= -5.3D-01, -4.1D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.726470 2 C s 10 -5.248609 1 C s
44 3.247337 2 C px 43 -2.896253 2 C s
11 -2.751754 1 C px 40 -2.390341 2 C px
178 -2.329014 10 H s 157 2.210918 8 H s
109 1.999256 4 C s 105 1.922790 4 C s
Vector 71 Occ=0.000000D+00 E= 6.125955D-01
MO Center= -3.9D-01, -7.3D-01, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.091525 2 C s 43 8.803187 2 C s
105 -5.873391 4 C s 14 -5.715836 1 C s
80 -3.685252 3 Cl s 177 -2.983076 10 H s
35 -2.621875 2 C s 10 -2.295801 1 C s
13 2.127381 1 C pz 158 2.098874 8 H s
Vector 72 Occ=0.000000D+00 E= 6.276026D-01
MO Center= 2.3D-01, -2.6D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.992491 2 C s 64 -6.151760 3 Cl s
10 4.451468 1 C s 109 -4.439480 4 C s
14 -3.764837 1 C s 80 2.997021 3 Cl s
39 2.450941 2 C s 177 -2.292394 10 H s
63 2.243350 3 Cl s 106 1.797457 4 C px
Vector 73 Occ=0.000000D+00 E= 6.356138D-01
MO Center= 1.4D-01, -5.2D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.810058 2 C s 109 -9.015655 4 C s
64 -7.194429 3 Cl s 14 -5.942920 1 C s
39 5.000718 2 C s 177 -3.600981 10 H s
80 3.096381 3 Cl s 63 2.559723 3 Cl s
107 -2.463878 4 C py 127 -2.360553 5 H s
Vector 74 Occ=0.000000D+00 E= 6.524853D-01
MO Center= 9.5D-02, -1.1D+00, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.728165 2 C s 109 -10.921286 4 C s
39 7.904193 2 C s 110 5.180465 4 C px
137 -4.412729 6 H s 127 3.908797 5 H s
64 -3.814825 3 Cl s 106 3.788416 4 C px
45 -3.350673 2 C py 157 -2.618292 8 H s
Vector 75 Occ=0.000000D+00 E= 6.757563D-01
MO Center= -3.3D-02, -7.1D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.506678 1 C s 105 8.521535 4 C s
43 -8.021152 2 C s 39 -7.690464 2 C s
109 -6.666505 4 C s 80 6.347293 3 Cl s
64 -4.132777 3 Cl s 41 3.997571 2 C py
45 -3.862893 2 C py 107 3.629243 4 C py
Vector 76 Occ=0.000000D+00 E= 6.945216D-01
MO Center= -7.7D-01, -4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.416346 1 C s 39 9.469824 2 C s
105 -7.856850 4 C s 10 5.476835 1 C s
80 -5.158464 3 Cl s 157 -4.594737 8 H s
147 -4.015906 7 H s 109 3.366044 4 C s
41 -3.073232 2 C py 107 -2.966383 4 C py
Vector 77 Occ=0.000000D+00 E= 7.351152D-01
MO Center= -3.1D-01, -3.3D-01, -2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.271498 2 C s 109 -16.614384 4 C s
39 -15.909508 2 C s 80 -9.515439 3 Cl s
10 7.578548 1 C s 14 -7.108599 1 C s
35 5.009007 2 C s 177 -3.762776 10 H s
46 3.401083 2 C pz 105 3.318059 4 C s
Vector 78 Occ=0.000000D+00 E= 7.457217D-01
MO Center= 4.1D-02, -3.9D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.495125 1 C s 64 -4.639715 3 Cl s
80 4.305776 3 Cl s 14 -4.274842 1 C s
43 -4.135925 2 C s 40 4.021374 2 C px
109 2.819512 4 C s 11 2.775850 1 C px
6 -2.239251 1 C s 110 -2.197200 4 C px
Vector 79 Occ=0.000000D+00 E= 7.784620D-01
MO Center= 5.6D-04, -2.3D-01, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.062861 2 C s 105 -2.827365 4 C s
107 -2.496283 4 C py 106 -2.052163 4 C px
12 1.988241 1 C py 14 1.747803 1 C s
43 -1.732441 2 C s 126 -1.739330 5 H s
128 1.703780 5 H s 109 1.535169 4 C s
Vector 80 Occ=0.000000D+00 E= 8.027065D-01
MO Center= -4.5D-01, 1.2D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.660864 2 C s 14 -11.732866 1 C s
39 -10.589299 2 C s 10 8.970907 1 C s
80 -4.149866 3 Cl s 11 3.011347 1 C px
35 2.672772 2 C s 64 2.681225 3 Cl s
15 -2.578741 1 C px 40 2.401538 2 C px
Vector 81 Occ=0.000000D+00 E= 8.537374D-01
MO Center= -2.9D-01, -5.7D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.612185 2 C s 109 -7.594292 4 C s
39 -5.060423 2 C s 64 3.909804 3 Cl s
105 3.277251 4 C s 80 -3.213524 3 Cl s
14 -2.893325 1 C s 10 -2.111795 1 C s
40 -1.786622 2 C px 42 -1.734656 2 C pz
Vector 82 Occ=0.000000D+00 E= 8.848409D-01
MO Center= -1.1D-01, -1.7D-01, 5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.324234 2 C s 64 6.720094 3 Cl s
39 -5.701980 2 C s 109 -3.685428 4 C s
80 -3.632862 3 Cl s 63 -2.479102 3 Cl s
14 -1.813182 1 C s 106 -1.674872 4 C px
10 -1.546509 1 C s 95 -1.542113 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.093944D-01
MO Center= -1.8D-01, -4.7D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.105263 2 C s 109 -3.590640 4 C s
64 -3.383904 3 Cl s 41 1.882893 2 C py
105 1.790113 4 C s 110 1.731703 4 C px
42 -1.635818 2 C pz 63 1.269050 3 Cl s
176 -1.248993 10 H s 13 1.094693 1 C pz
Vector 84 Occ=0.000000D+00 E= 9.436918D-01
MO Center= -1.4D-01, -1.2D+00, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.077215 2 C s 40 -2.505001 2 C px
109 -2.399625 4 C s 106 2.054792 4 C px
80 -1.706551 3 Cl s 107 1.629453 4 C py
136 -1.454078 6 H s 138 1.179622 6 H s
110 -1.142843 4 C px 46 1.133382 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.887713D-01
MO Center= -1.1D-01, -9.1D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.558032 2 C s 64 -2.760797 3 Cl s
10 -2.547659 1 C s 109 -2.428216 4 C s
14 1.516503 1 C s 41 -1.296178 2 C py
43 -1.137381 2 C s 58 -1.090525 2 C dzz
101 -1.093025 4 C s 42 1.063652 2 C pz
Vector 86 Occ=0.000000D+00 E= 9.988087D-01
MO Center= -2.7D-01, -9.4D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845172 2 C s 109 -3.740740 4 C s
39 2.569061 2 C s 80 -1.816374 3 Cl s
42 1.758062 2 C pz 40 -1.691644 2 C px
10 -1.538489 1 C s 11 -1.518107 1 C px
64 -1.472816 3 Cl s 46 1.344115 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.047865D+00
MO Center= -4.3D-01, -3.7D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.971195 1 C s 64 -3.686900 3 Cl s
43 -2.228336 2 C s 6 -2.069902 1 C s
42 1.897849 2 C pz 41 1.425548 2 C py
105 1.354145 4 C s 27 -1.269048 1 C dyy
29 -1.224287 1 C dzz 63 1.201095 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.054989D+00
MO Center= -1.8D-02, -8.1D-01, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.836675 2 C s 42 4.607791 2 C pz
64 -4.556722 3 Cl s 10 -2.289724 1 C s
35 -2.263765 2 C s 13 -2.030174 1 C pz
107 -1.811932 4 C py 176 1.792996 10 H s
128 1.661978 5 H s 58 -1.471990 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.096595D+00
MO Center= -7.8D-01, -3.1D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.423714 2 C s 105 -5.419743 4 C s
109 -4.926787 4 C s 14 -3.504201 1 C s
80 -2.965965 3 Cl s 46 2.812675 2 C pz
39 2.069564 2 C s 12 -1.898070 1 C py
101 1.811099 4 C s 107 -1.658894 4 C py
Vector 90 Occ=0.000000D+00 E= 1.129357D+00
MO Center= -4.0D-01, -8.2D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.895192 1 C s 43 -5.388391 2 C s
64 3.922675 3 Cl s 40 -2.204971 2 C px
44 1.985256 2 C px 63 -1.292196 3 Cl s
15 1.229609 1 C px 177 1.199974 10 H s
123 -1.136258 4 C dyz 27 -1.068516 1 C dyy
Vector 91 Occ=0.000000D+00 E= 1.154883D+00
MO Center= -4.7D-01, -5.4D-01, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.530776 2 C s 41 4.958183 2 C py
109 -4.397875 4 C s 42 -2.912971 2 C pz
12 -2.605741 1 C py 105 2.615969 4 C s
64 -2.076825 3 Cl s 39 -2.018836 2 C s
45 -1.874812 2 C py 13 1.701160 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.168615D+00
MO Center= -6.6D-01, -7.1D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.777524 4 C s 13 3.494810 1 C pz
39 -3.022339 2 C s 101 -2.929214 4 C s
42 -2.603213 2 C pz 119 -2.237276 4 C dxx
109 -1.939457 4 C s 124 -1.914251 4 C dzz
156 -1.820739 8 H s 17 -1.553746 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.196596D+00
MO Center= -1.0D+00, -3.4D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.196100 2 C s 39 7.864721 2 C s
10 -7.150703 1 C s 105 -5.144859 4 C s
109 -4.460563 4 C s 14 -3.903633 1 C s
64 -3.786810 3 Cl s 80 -3.019018 3 Cl s
6 2.887715 1 C s 46 2.848020 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.229057D+00
MO Center= -6.5D-01, -6.1D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.941640 1 C s 109 2.559484 4 C s
41 -2.507301 2 C py 43 -2.455554 2 C s
14 2.148851 1 C s 12 1.959067 1 C py
105 -1.691210 4 C s 6 -1.571727 1 C s
29 -1.553573 1 C dzz 11 1.459632 1 C px
Vector 95 Occ=0.000000D+00 E= 1.253115D+00
MO Center= -2.4D-01, -7.7D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.030250 2 C s 105 -9.722496 4 C s
14 -5.320159 1 C s 109 -4.892645 4 C s
10 4.837203 1 C s 101 4.626719 4 C s
124 3.189012 4 C dzz 119 2.937737 4 C dxx
107 -2.691597 4 C py 122 2.671591 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.259706D+00
MO Center= -2.8D-01, -6.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.149246 3 Cl s 10 -2.458056 1 C s
43 -2.264155 2 C s 105 2.237970 4 C s
176 -1.804519 10 H s 101 -1.754559 4 C s
42 -1.719882 2 C pz 124 -1.429314 4 C dzz
13 -1.384617 1 C pz 41 -1.302300 2 C py
Vector 97 Occ=0.000000D+00 E= 1.294988D+00
MO Center= -7.4D-01, -6.9D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.106343 2 C s 10 -10.466390 1 C s
109 -7.449490 4 C s 14 -4.950721 1 C s
11 -4.322226 1 C px 80 -3.945001 3 Cl s
105 -3.835028 4 C s 39 3.387661 2 C s
27 2.956544 1 C dyy 6 2.836921 1 C s
Vector 98 Occ=0.000000D+00 E= 1.305251D+00
MO Center= -2.2D-01, -7.3D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.912274 2 C s 105 -3.934569 4 C s
109 2.884657 4 C s 40 2.531657 2 C px
107 -2.513076 4 C py 64 -2.351692 3 Cl s
110 -2.181247 4 C px 35 -1.876376 2 C s
43 -1.884477 2 C s 11 1.808288 1 C px
Vector 99 Occ=0.000000D+00 E= 1.327283D+00
MO Center= -6.5D-01, -6.5D-01, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -8.766146 4 C s 39 8.000367 2 C s
109 6.109081 4 C s 41 -4.178432 2 C py
10 3.898254 1 C s 107 -2.863649 4 C py
45 2.427675 2 C py 106 2.325620 4 C px
12 -1.811393 1 C py 6 -1.755517 1 C s
Vector 100 Occ=0.000000D+00 E= 1.356735D+00
MO Center= -6.8D-01, -3.4D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.146026 2 C s 40 -5.288154 2 C px
6 -3.410197 1 C s 24 -3.178070 1 C dxx
44 2.503483 2 C px 27 -2.349018 1 C dyy
58 -2.354962 2 C dzz 14 1.771774 1 C s
176 1.682986 10 H s 146 1.656920 7 H s
Vector 101 Occ=0.000000D+00 E= 1.376791D+00
MO Center= -5.0D-01, -4.9D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.118988 2 C s 43 -2.370373 2 C s
119 -2.327970 4 C dxx 64 -2.224675 3 Cl s
136 2.052339 6 H s 28 1.920267 1 C dyz
105 1.770993 4 C s 146 1.753937 7 H s
57 -1.739755 2 C dyz 14 -1.534930 1 C s
Vector 102 Occ=0.000000D+00 E= 1.400113D+00
MO Center= -5.0D-01, -6.3D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.318358 1 C s 35 -2.313845 2 C s
43 -2.168123 2 C s 53 -2.139149 2 C dxx
11 2.053864 1 C px 105 -1.987346 4 C s
10 -1.970870 1 C s 101 1.746347 4 C s
39 1.696756 2 C s 123 -1.690788 4 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431966D+00
MO Center= -3.0D-01, -9.6D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.027284 2 C s 10 -5.786736 1 C s
43 3.451132 2 C s 105 -3.389862 4 C s
101 3.127812 4 C s 122 2.856024 4 C dyy
120 -2.454820 4 C dxy 56 -2.358778 2 C dyy
109 2.340692 4 C s 177 -2.287464 10 H s
Vector 104 Occ=0.000000D+00 E= 1.467179D+00
MO Center= -5.0D-01, -3.6D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.378667 2 C s 105 -3.231806 4 C s
35 -2.300451 2 C s 57 2.155827 2 C dyz
56 -2.061970 2 C dyy 147 1.863964 7 H s
43 1.773422 2 C s 41 -1.737377 2 C py
10 -1.629252 1 C s 58 -1.519859 2 C dzz
Vector 105 Occ=0.000000D+00 E= 1.473675D+00
MO Center= -4.1D-01, -5.9D-01, -5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.403779 2 C s 10 -7.435878 1 C s
39 5.803999 2 C s 109 -4.541817 4 C s
29 4.019885 1 C dzz 6 3.742839 1 C s
177 -2.847336 10 H s 24 2.750060 1 C dxx
14 -2.710131 1 C s 105 -2.453060 4 C s
Vector 106 Occ=0.000000D+00 E= 1.487809D+00
MO Center= -1.3D+00, -4.3D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.253615 8 H s 14 -3.968996 1 C s
10 3.648241 1 C s 43 3.532992 2 C s
13 -2.984686 1 C pz 176 -2.778954 10 H s
29 -2.649430 1 C dzz 164 -2.349596 8 H pz
157 2.308421 8 H s 42 -2.102134 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.510355D+00
MO Center= -7.0D-02, -1.0D+00, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.886491 2 C s 39 9.018064 2 C s
10 -6.309521 1 C s 35 -3.667114 2 C s
14 3.510041 1 C s 126 3.190630 5 H s
56 -2.967039 2 C dyy 58 -2.963582 2 C dzz
6 2.800296 1 C s 120 -2.700550 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.529717D+00
MO Center= -5.5D-01, -7.1D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.034845 1 C s 14 -5.668138 1 C s
43 4.413253 2 C s 105 -4.158809 4 C s
39 3.864279 2 C s 166 3.772211 9 H s
6 -3.475859 1 C s 27 -2.835415 1 C dyy
29 -2.498723 1 C dzz 12 2.076451 1 C py
Vector 109 Occ=0.000000D+00 E= 1.547704D+00
MO Center= -2.8D-01, -9.6D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.585819 1 C s 39 -3.754239 2 C s
105 3.691614 4 C s 166 3.124931 9 H s
6 -2.650223 1 C s 25 -2.574195 1 C dxy
27 -2.281864 1 C dyy 54 -2.012630 2 C dxy
24 -1.976526 1 C dxx 107 -1.896662 4 C py
Vector 110 Occ=0.000000D+00 E= 1.565410D+00
MO Center= 1.8D-01, -6.5D-01, -4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.887678 2 C s 109 -9.166587 4 C s
105 9.095754 4 C s 122 -4.279846 4 C dyy
39 -3.995088 2 C s 35 3.537986 2 C s
176 -3.500364 10 H s 58 3.337413 2 C dzz
126 2.899623 5 H s 101 -2.774327 4 C s
Vector 111 Occ=0.000000D+00 E= 1.599684D+00
MO Center= -2.9D-01, -7.0D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.574867 2 C s 109 -6.858356 4 C s
39 -5.190753 2 C s 14 -4.903600 1 C s
105 -4.053827 4 C s 80 -3.924032 3 Cl s
35 3.606562 2 C s 176 -3.261348 10 H s
58 2.850564 2 C dzz 10 2.806135 1 C s
Vector 112 Occ=0.000000D+00 E= 1.621901D+00
MO Center= -3.2D-01, -6.0D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.003755 2 C s 10 -7.638304 1 C s
43 -6.452101 2 C s 35 -3.791035 2 C s
56 -3.794989 2 C dyy 105 -3.729488 4 C s
109 3.675060 4 C s 58 -3.584447 2 C dzz
54 -2.596233 2 C dxy 53 -2.550974 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.638249D+00
MO Center= -1.4D+00, -3.9D-01, -4.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.366995 2 C s 14 7.733881 1 C s
105 -5.918357 4 C s 10 4.030790 1 C s
35 -3.281465 2 C s 11 -2.882566 1 C px
55 2.851815 2 C dxz 43 -2.800209 2 C s
147 -2.671066 7 H s 167 -2.675561 9 H s
Vector 114 Occ=0.000000D+00 E= 1.700493D+00
MO Center= -7.9D-01, -7.5D-01, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.871174 2 C s 14 6.046317 1 C s
6 5.838678 1 C s 10 -4.998361 1 C s
27 4.220317 1 C dyy 146 -4.011476 7 H s
109 -3.983408 4 C s 29 3.185124 1 C dzz
64 -3.064992 3 Cl s 136 3.003137 6 H s
Vector 115 Occ=0.000000D+00 E= 1.776855D+00
MO Center= -1.3D-01, -7.3D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.623331 3 Cl s 101 -4.315191 4 C s
136 4.303706 6 H s 126 3.938829 5 H s
119 -3.803121 4 C dxx 122 -2.924359 4 C dyy
53 2.638633 2 C dxx 39 -2.583063 2 C s
120 -2.554462 4 C dxy 55 2.279960 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.808819D+00
MO Center= 5.4D-01, 8.8D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.481190 3 Cl s 80 -6.785438 3 Cl s
39 -5.956222 2 C s 95 -4.898677 3 Cl dzz
90 -4.822235 3 Cl dxx 93 -4.794466 3 Cl dyy
43 4.014162 2 C s 35 2.502157 2 C s
58 1.873922 2 C dzz 63 -1.826480 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.356931D+00
MO Center= 4.2D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.053332 1 C s 39 2.032295 2 C s
74 1.945362 3 Cl px 71 -1.736087 3 Cl px
10 -1.304933 1 C s 77 -1.157799 3 Cl px
109 -1.091038 4 C s 44 0.753827 2 C px
65 0.676275 3 Cl px 35 -0.665779 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369684D+00
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.762185 2 C s 109 -2.383549 4 C s
76 1.766946 3 Cl pz 73 -1.580480 3 Cl pz
39 -1.364530 2 C s 75 -1.318166 3 Cl py
72 1.168796 3 Cl py 79 -1.073615 3 Cl pz
80 -1.048881 3 Cl s 78 0.790033 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448142D+00
MO Center= 5.1D-01, 9.0D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.765909 2 C s 39 3.106772 2 C s
14 -2.436074 1 C s 10 -2.037147 1 C s
109 -1.828412 4 C s 105 -1.403959 4 C s
46 1.095331 2 C pz 85 0.934834 3 Cl dxy
6 0.789591 1 C s 64 -0.673323 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.473291D+00
MO Center= 5.3D-01, 9.1D-01, 4.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.427553 2 C s 105 -2.369294 4 C s
80 -1.826317 3 Cl s 109 -1.376227 4 C s
10 1.194720 1 C s 41 -1.046022 2 C py
86 -1.002774 3 Cl dxz 39 0.986870 2 C s
46 0.957356 2 C pz 88 0.807390 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.512531D+00
MO Center= 5.3D-01, 8.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.147673 2 C s 14 -2.088216 1 C s
80 -2.009858 3 Cl s 75 -1.634308 3 Cl py
42 -1.403309 2 C pz 72 1.172460 3 Cl py
76 -1.063345 3 Cl pz 86 1.017657 3 Cl dxz
10 -0.956858 1 C s 45 0.875585 2 C py
Vector 122 Occ=0.000000D+00 E= 2.539971D+00
MO Center= 7.9D-02, 7.2D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.342941 8 H s 40 -1.274094 2 C px
39 1.215945 2 C s 10 -1.082110 1 C s
14 1.063647 1 C s 85 0.923482 3 Cl dxy
88 -0.891605 3 Cl dyz 42 0.818295 2 C pz
80 -0.806354 3 Cl s 91 -0.807907 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.592048D+00
MO Center= 5.0D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.514162 2 C s 105 -1.454929 4 C s
41 -1.132481 2 C py 14 1.106011 1 C s
42 1.040736 2 C pz 95 1.033901 3 Cl dzz
64 -1.000847 3 Cl s 56 -0.851253 2 C dyy
110 0.822985 4 C px 43 -0.802370 2 C s
Vector 124 Occ=0.000000D+00 E= 2.667514D+00
MO Center= -9.6D-01, -1.2D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.927232 2 C s 39 -3.584789 2 C s
109 -3.221380 4 C s 14 -3.079154 1 C s
146 -2.666450 7 H s 176 2.532407 10 H s
13 -2.001066 1 C pz 166 -1.906065 9 H s
156 1.754820 8 H s 6 1.440695 1 C s
Vector 125 Occ=0.000000D+00 E= 2.745462D+00
MO Center= -2.4D-01, -7.1D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.999798 4 C s 43 -3.772395 2 C s
136 3.577388 6 H s 166 -2.934848 9 H s
64 2.542841 3 Cl s 101 -1.766175 4 C s
119 -1.403833 4 C dxx 45 1.329241 2 C py
12 -1.277600 1 C py 126 1.272911 5 H s
Vector 126 Occ=0.000000D+00 E= 2.748556D+00
MO Center= 1.2D-01, 2.8D-02, -2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.383663 3 Cl s 43 4.359851 2 C s
39 3.255701 2 C s 109 -2.400015 4 C s
126 -2.271610 5 H s 14 -1.883834 1 C s
41 1.489588 2 C py 146 1.410375 7 H s
42 1.397296 2 C pz 94 -1.320137 3 Cl dyz
Vector 127 Occ=0.000000D+00 E= 2.809621D+00
MO Center= 5.9D-02, -7.5D-01, -9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.499560 3 Cl s 126 -3.693439 5 H s
101 2.331128 4 C s 136 -2.020795 6 H s
119 1.484508 4 C dxx 109 -1.469852 4 C s
39 -1.378671 2 C s 122 1.379011 4 C dyy
146 1.201748 7 H s 133 -1.178594 5 H py
Vector 128 Occ=0.000000D+00 E= 2.860773D+00
MO Center= 4.3D-04, -7.8D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.875170 2 C s 14 -2.702036 1 C s
176 2.618812 10 H s 39 -2.423855 2 C s
10 2.245090 1 C s 156 -2.099897 8 H s
146 -1.575260 7 H s 64 1.082752 3 Cl s
104 1.007180 4 C pz 109 -0.897456 4 C s
Vector 129 Occ=0.000000D+00 E= 2.891461D+00
MO Center= 5.2D-02, -9.9D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.058997 6 H s 126 -2.874610 5 H s
106 -2.624562 4 C px 146 -2.474365 7 H s
110 1.923971 4 C px 43 1.824998 2 C s
14 -1.608660 1 C s 109 -1.591530 4 C s
138 -1.451438 6 H s 12 1.398789 1 C py
Vector 130 Occ=0.000000D+00 E= 2.965421D+00
MO Center= -4.2D-01, -6.3D-01, -6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.586497 1 C s 43 -3.338643 2 C s
166 2.794479 9 H s 136 2.250480 6 H s
10 -1.856535 1 C s 176 1.860853 10 H s
101 -1.573084 4 C s 126 1.426979 5 H s
122 -1.346428 4 C dyy 109 1.207009 4 C s
Vector 131 Occ=0.000000D+00 E= 2.996184D+00
MO Center= -5.2D-02, -7.0D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.258504 10 H s 156 -2.356605 8 H s
43 2.102124 2 C s 35 -1.461704 2 C s
14 -1.264094 1 C s 53 -1.175550 2 C dxx
42 1.132806 2 C pz 101 1.121854 4 C s
178 -1.095656 10 H s 184 1.088085 10 H pz
Vector 132 Occ=0.000000D+00 E= 3.044378D+00
MO Center= -5.3D-01, -6.5D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.927033 8 H s 10 2.847860 1 C s
166 -2.303457 9 H s 14 -1.327677 1 C s
6 1.233629 1 C s 126 1.161024 5 H s
105 -1.079129 4 C s 146 -1.036242 7 H s
164 1.028397 8 H pz 24 0.965644 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.163170D+00
MO Center= -5.4D-01, -6.0D-01, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.511794 7 H s 10 -1.907923 1 C s
136 1.627953 6 H s 12 -1.089518 1 C py
105 -1.032511 4 C s 80 -0.960613 3 Cl s
101 -0.791224 4 C s 126 0.697712 5 H s
25 0.673831 1 C dxy 145 -0.670697 7 H s
Vector 134 Occ=0.000000D+00 E= 3.217264D+00
MO Center= -1.4D+00, -4.7D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.156010 2 C s 156 2.032599 8 H s
166 -1.847249 9 H s 13 -1.429034 1 C pz
26 1.279085 1 C dxz 109 -1.184839 4 C s
39 -1.067147 2 C s 17 0.969105 1 C pz
146 -0.972817 7 H s 9 -0.912524 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.242937D+00
MO Center= -5.9D-01, -4.7D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.742326 9 H s 126 1.687623 5 H s
109 -1.154060 4 C s 25 -1.016361 1 C dxy
103 0.997541 4 C py 122 -0.910739 4 C dyy
146 -0.840521 7 H s 10 -0.825235 1 C s
19 0.823617 1 C dxy 176 -0.792665 10 H s
Vector 136 Occ=0.000000D+00 E= 3.290801D+00
MO Center= 2.5D-02, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.785661 2 C s 109 -2.326701 4 C s
64 -1.063461 3 Cl s 10 0.958602 1 C s
146 -0.930368 7 H s 115 -0.837280 4 C dxz
42 0.830221 2 C pz 107 -0.822105 4 C py
123 0.816966 4 C dyz 176 0.814198 10 H s
Vector 137 Occ=0.000000D+00 E= 3.361406D+00
MO Center= 2.0D-01, -1.4D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.771281 2 C s 10 -3.131394 1 C s
109 -2.684838 4 C s 14 -1.908415 1 C s
120 1.647156 4 C dxy 39 1.592729 2 C s
40 -1.369103 2 C px 127 1.123603 5 H s
41 -1.084774 2 C py 176 1.068008 10 H s
Vector 138 Occ=0.000000D+00 E= 3.422520D+00
MO Center= -4.5D-01, -6.9D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.940523 1 C s 43 -2.356599 2 C s
11 2.102101 1 C px 40 2.029613 2 C px
109 1.564324 4 C s 39 -1.490661 2 C s
24 1.296400 1 C dxx 53 -1.259241 2 C dxx
64 -1.044702 3 Cl s 156 -1.037558 8 H s
Vector 139 Occ=0.000000D+00 E= 3.439957D+00
MO Center= 2.8D-01, -1.2D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.198879 2 C s 42 -1.898532 2 C pz
105 -1.530521 4 C s 176 -1.397548 10 H s
14 -1.274788 1 C s 177 -1.095125 10 H s
115 1.039283 4 C dxz 121 -1.016804 4 C dxz
117 -0.980184 4 C dyz 64 0.932157 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.459283D+00
MO Center= 7.1D-03, -5.7D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.523520 2 C s 105 -3.370737 4 C s
176 2.788784 10 H s 42 2.476712 2 C pz
57 2.024512 2 C dyz 38 1.990814 2 C pz
101 1.877597 4 C s 35 -1.626537 2 C s
58 -1.615241 2 C dzz 10 -1.526338 1 C s
Vector 141 Occ=0.000000D+00 E= 3.483386D+00
MO Center= -6.8D-01, -4.9D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.051114 2 C s 10 2.881982 1 C s
40 2.579319 2 C px 11 2.033224 1 C px
136 -1.745951 6 H s 43 1.699865 2 C s
126 -1.671064 5 H s 14 -1.552489 1 C s
7 1.203673 1 C px 53 -1.206601 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.495115D+00
MO Center= -4.4D-01, -6.8D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.809295 1 C s 105 -3.775080 4 C s
109 2.977403 4 C s 6 -2.864363 1 C s
41 -2.533459 2 C py 146 2.171941 7 H s
11 2.153316 1 C px 27 -1.976073 1 C dyy
43 -1.975245 2 C s 29 -1.868962 1 C dzz
Vector 143 Occ=0.000000D+00 E= 3.525286D+00
MO Center= -7.2D-01, -7.7D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.115652 2 C s 14 -1.599345 1 C s
28 -1.285235 1 C dyz 26 1.232477 1 C dxz
105 -1.191495 4 C s 41 -1.185491 2 C py
25 1.006543 1 C dxy 55 0.991243 2 C dxz
39 0.939636 2 C s 80 -0.932169 3 Cl s
Vector 144 Occ=0.000000D+00 E= 3.564074D+00
MO Center= -9.2D-01, -5.6D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.809431 2 C s 109 -2.422797 4 C s
39 -2.052780 2 C s 42 -1.679232 2 C pz
10 1.583060 1 C s 26 1.440667 1 C dxz
12 -1.403532 1 C py 41 1.237446 2 C py
27 -0.981606 1 C dyy 146 0.944578 7 H s
Vector 145 Occ=0.000000D+00 E= 3.567992D+00
MO Center= -6.8D-01, -3.7D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.919899 1 C pz 43 1.782482 2 C s
156 -1.685811 8 H s 40 -1.562445 2 C px
166 1.471305 9 H s 39 1.396022 2 C s
9 1.360679 1 C pz 80 -1.338703 3 Cl s
42 -1.290415 2 C pz 57 -1.292254 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.616879D+00
MO Center= -2.8D-01, -5.2D-01, -3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.600026 1 C s 166 -1.565192 9 H s
54 1.522937 2 C dxy 146 -1.528801 7 H s
14 -1.454189 1 C s 109 1.457624 4 C s
9 -1.240156 1 C pz 41 -1.154519 2 C py
55 -1.149418 2 C dxz 27 1.120432 1 C dyy
Vector 147 Occ=0.000000D+00 E= 3.622442D+00
MO Center= -1.9D-01, -5.2D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.748548 2 C s 166 -2.665603 9 H s
6 2.345575 1 C s 14 -2.337105 1 C s
176 -2.331362 10 H s 27 1.670491 1 C dyy
58 1.585442 2 C dzz 55 1.429078 2 C dxz
109 -1.434868 4 C s 146 -1.428060 7 H s
Vector 148 Occ=0.000000D+00 E= 3.675160D+00
MO Center= -4.5D-01, -5.3D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.651699 2 C s 109 2.655260 4 C s
146 -2.469621 7 H s 105 -2.402918 4 C s
54 -2.051337 2 C dxy 126 1.906227 5 H s
43 -1.895056 2 C s 41 -1.642699 2 C py
122 -1.570771 4 C dyy 9 -1.415905 1 C pz
Vector 149 Occ=0.000000D+00 E= 3.682864D+00
MO Center= -7.5D-01, -3.9D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.830241 8 H s 39 -2.486759 2 C s
9 -2.108330 1 C pz 29 -2.101894 1 C dzz
105 2.024437 4 C s 54 1.747055 2 C dxy
6 -1.691412 1 C s 43 -1.662232 2 C s
164 -1.590331 8 H pz 107 1.547133 4 C py
Vector 150 Occ=0.000000D+00 E= 3.736987D+00
MO Center= -7.7D-01, -4.5D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.430546 2 C s 166 3.213265 9 H s
28 -2.870705 1 C dyz 8 2.139627 1 C py
146 -2.100781 7 H s 57 1.998555 2 C dyz
12 1.841046 1 C py 126 1.492255 5 H s
14 -1.387331 1 C s 103 1.321444 4 C py
Vector 151 Occ=0.000000D+00 E= 3.798012D+00
MO Center= -3.2D-02, -8.0D-01, -2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.237001 2 C s 126 -3.786340 5 H s
109 -3.403451 4 C s 176 -3.199854 10 H s
101 3.041331 4 C s 120 2.844083 4 C dxy
55 -2.625368 2 C dxz 58 2.509512 2 C dzz
35 2.462363 2 C s 39 -2.343850 2 C s
Vector 152 Occ=0.000000D+00 E= 3.817404D+00
MO Center= -1.6D+00, -4.3D-01, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.478790 7 H s 136 -1.332611 6 H s
119 1.038534 4 C dxx 8 -1.027263 1 C py
28 0.982576 1 C dyz 156 0.917234 8 H s
25 0.793539 1 C dxy 102 0.705469 4 C px
160 -0.687937 8 H py 39 -0.664171 2 C s
Vector 153 Occ=0.000000D+00 E= 3.853537D+00
MO Center= -2.7D-01, -1.1D+00, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.349664 2 C s 136 -4.280879 6 H s
109 -3.598126 4 C s 119 3.037535 4 C dxx
102 2.563002 4 C px 39 -1.968800 2 C s
121 1.957502 4 C dxz 146 1.799482 7 H s
101 1.731238 4 C s 142 1.529158 6 H px
Vector 154 Occ=0.000000D+00 E= 3.936565D+00
MO Center= -7.8D-01, -6.3D-01, -6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.510748 2 C s 14 -4.557185 1 C s
105 -1.565373 4 C s 176 -1.488364 10 H s
11 1.190696 1 C px 177 -1.075450 10 H s
15 -1.052382 1 C px 55 -1.053725 2 C dxz
109 -1.031151 4 C s 40 0.950267 2 C px
Vector 155 Occ=0.000000D+00 E= 3.956239D+00
MO Center= -3.0D-01, -1.2D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.701492 2 C s 109 -1.818217 4 C s
39 1.509791 2 C s 10 -0.946950 1 C s
14 -0.857523 1 C s 106 0.733376 4 C px
127 0.682767 5 H s 40 -0.678190 2 C px
105 -0.644082 4 C s 25 -0.606823 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.993886D+00
MO Center= 3.0D-01, -1.8D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.045893 2 C s 105 1.060232 4 C s
131 -0.876991 5 H pz 109 -0.829983 4 C s
134 0.751992 5 H pz 80 -0.719687 3 Cl s
108 -0.677917 4 C pz 120 -0.650978 4 C dxy
11 -0.635913 1 C px 64 -0.545308 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.026478D+00
MO Center= 8.5D-01, -1.7D+00, 1.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.662580 1 C s 80 -1.053899 3 Cl s
43 0.993853 2 C s 109 -0.974948 4 C s
141 -0.834421 6 H pz 121 -0.815310 4 C dxz
115 0.786683 4 C dxz 144 0.742126 6 H pz
44 0.650105 2 C px 64 0.574170 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.055161D+00
MO Center= -9.6D-01, -4.4D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.575039 1 C s 43 -2.466402 2 C s
146 -1.478847 7 H s 105 1.412744 4 C s
39 -1.265454 2 C s 11 -1.049985 1 C px
6 0.984720 1 C s 126 0.872842 5 H s
7 -0.840027 1 C px 80 0.837757 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.070057D+00
MO Center= -1.1D+00, -5.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.523939 2 C s 105 -1.192452 4 C s
46 1.043838 2 C pz 120 1.047431 4 C dxy
109 -1.034187 4 C s 64 -1.017997 3 Cl s
126 -0.911494 5 H s 80 -0.879437 3 Cl s
42 0.818695 2 C pz 55 -0.821805 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.100094D+00
MO Center= -3.0D-01, -3.7D-01, -5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.528563 2 C s 105 -2.440678 4 C s
41 -1.965285 2 C py 14 1.522987 1 C s
35 -1.125535 2 C s 107 -0.949661 4 C py
58 -0.917202 2 C dzz 136 0.884407 6 H s
176 0.877223 10 H s 11 -0.799368 1 C px
Vector 161 Occ=0.000000D+00 E= 4.127098D+00
MO Center= -7.8D-01, -5.0D-01, -6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.230786 2 C pz 107 -0.938034 4 C py
64 -0.895834 3 Cl s 136 -0.839920 6 H s
166 0.785686 9 H s 119 0.744086 4 C dxx
40 0.683998 2 C px 102 0.676239 4 C px
39 0.670715 2 C s 9 0.664872 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.134253D+00
MO Center= -6.2D-01, -1.8D-01, -9.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.243614 1 C pz 182 -0.989097 10 H px
40 0.939512 2 C px 10 0.896052 1 C s
179 0.851206 10 H px 157 -0.772837 8 H s
39 -0.760189 2 C s 151 0.595671 7 H pz
154 -0.581644 7 H pz 41 -0.554584 2 C py
Vector 163 Occ=0.000000D+00 E= 4.147811D+00
MO Center= -7.3D-01, -7.9D-01, -5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.466573 2 C py 14 0.904771 1 C s
101 0.794688 4 C s 12 -0.777888 1 C py
183 -0.706958 10 H py 180 0.599078 10 H py
103 0.570523 4 C py 171 0.558071 9 H pz
109 -0.546647 4 C s 54 0.531377 2 C dxy
Vector 164 Occ=0.000000D+00 E= 4.208112D+00
MO Center= -4.7D-01, -1.0D+00, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105111 2 C s 105 -1.474155 4 C s
14 -1.187454 1 C s 107 -1.114147 4 C py
106 1.075033 4 C px 10 -0.998600 1 C s
12 0.956115 1 C py 43 0.875706 2 C s
40 -0.817665 2 C px 35 -0.711660 2 C s
Vector 165 Occ=0.000000D+00 E= 4.252959D+00
MO Center= -5.5D-01, -8.2D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.803469 2 C s 39 4.297738 2 C s
105 -3.291974 4 C s 80 -2.353890 3 Cl s
109 -1.671503 4 C s 10 -1.475060 1 C s
11 -1.381750 1 C px 103 1.231613 4 C py
126 1.222260 5 H s 177 -1.137347 10 H s
Vector 166 Occ=0.000000D+00 E= 4.299722D+00
MO Center= -1.5D+00, -4.6D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.934034 2 C s 10 2.224651 1 C s
109 -1.771458 4 C s 14 1.569789 1 C s
64 -1.289295 3 Cl s 136 1.280095 6 H s
39 1.251284 2 C s 156 -1.202130 8 H s
146 -1.186127 7 H s 7 -1.170754 1 C px
Vector 167 Occ=0.000000D+00 E= 4.567249D+00
MO Center= -1.1D-01, -5.4D-01, -2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.856803 3 Cl s 63 3.172728 3 Cl s
80 -2.284270 3 Cl s 43 2.183918 2 C s
93 -1.973816 3 Cl dyy 95 -1.914314 3 Cl dzz
90 -1.888204 3 Cl dxx 14 1.860528 1 C s
105 1.711189 4 C s 62 -1.673841 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.604018D+00
MO Center= 3.4D-01, 6.8D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.282476 3 Cl s 63 6.112387 3 Cl s
90 -3.936509 3 Cl dxx 95 -3.880085 3 Cl dzz
93 -3.825112 3 Cl dyy 62 -3.330495 3 Cl s
87 -2.920777 3 Cl dyy 89 -2.909244 3 Cl dzz
84 -2.888920 3 Cl dxx 80 -2.694449 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.828162D+00
MO Center= -2.3D-01, -9.2D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.484728 2 C px 7 1.240457 1 C px
105 -1.140240 4 C s 39 1.042781 2 C s
6 0.987764 1 C s 24 0.918494 1 C dxx
40 0.921851 2 C px 103 -0.906935 4 C py
43 -0.857875 2 C s 14 0.799832 1 C s
Vector 170 Occ=0.000000D+00 E= 4.922156D+00
MO Center= 4.1D-02, -6.3D-01, -6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.953390 2 C s 14 -2.058866 1 C s
109 -1.929277 4 C s 101 -1.213089 4 C s
56 1.021284 2 C dyy 119 -1.014785 4 C dxx
177 -1.016478 10 H s 37 -0.999544 2 C py
80 -0.988240 3 Cl s 103 -0.974175 4 C py
Vector 171 Occ=0.000000D+00 E= 5.007862D+00
MO Center= 4.1D-01, -1.6D+00, -8.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.143831 4 C px 137 1.142481 6 H s
110 -1.135503 4 C px 127 -0.993958 5 H s
139 0.900251 6 H px 64 0.683117 3 Cl s
116 -0.623638 4 C dyy 138 0.620138 6 H s
113 0.598892 4 C dxx 114 -0.599930 4 C dxy
Vector 172 Occ=0.000000D+00 E= 5.039563D+00
MO Center= -1.4D+00, -6.4D-01, -6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.404514 1 C py 166 1.155411 9 H s
22 -1.056570 1 C dyz 146 -1.030834 7 H s
54 0.877635 2 C dxy 19 -0.848225 1 C dxy
80 0.757748 3 Cl s 43 -0.744300 2 C s
28 -0.668489 1 C dyz 170 0.655801 9 H py
Vector 173 Occ=0.000000D+00 E= 5.062067D+00
MO Center= -1.6D+00, -2.1D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.573270 2 C s 109 -2.706969 4 C s
39 -1.650011 2 C s 9 -1.367065 1 C pz
14 -1.206343 1 C s 156 1.052847 8 H s
55 -0.997133 2 C dxz 161 -0.900190 8 H pz
126 -0.892139 5 H s 20 0.808750 1 C dxz
Vector 174 Occ=0.000000D+00 E= 8.731808D+00
MO Center= 2.3D-01, -8.6D-01, -3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.258684 2 C s 43 -5.615305 2 C s
101 4.964160 4 C s 35 4.296867 2 C s
105 3.395470 4 C s 14 2.426165 1 C s
50 -2.426628 2 C dyy 47 -2.398144 2 C dxx
52 -2.405950 2 C dzz 56 -2.351281 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.797226D+00
MO Center= -9.2D-01, -5.1D-01, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.500169 1 C s 10 5.517386 1 C s
39 4.020772 2 C s 105 -3.862637 4 C s
18 -2.608642 1 C dxx 21 -2.600023 1 C dyy
23 -2.608489 1 C dzz 35 2.579627 2 C s
101 -2.459365 4 C s 27 -2.061200 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.831686D+00
MO Center= -3.6D-01, -7.6D-01, -3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.518238 2 C s 10 5.393966 1 C s
105 4.961429 4 C s 101 3.824561 4 C s
6 3.599367 1 C s 35 -2.991454 2 C s
113 -1.951168 4 C dxx 118 -1.951525 4 C dzz
21 -1.925625 1 C dyy 23 -1.920148 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440768D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.019805 3 Cl s 63 4.801447 3 Cl s
61 -3.154102 3 Cl s 84 -2.576839 3 Cl dxx
87 -2.580254 3 Cl dyy 89 -2.578142 3 Cl dzz
90 -1.999795 3 Cl dxx 95 -1.994647 3 Cl dzz
93 -1.981635 3 Cl dyy 80 -1.517116 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613304D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.879547 3 Cl pz 67 2.854965 3 Cl pz
73 -2.052734 3 Cl pz 43 1.529543 2 C s
68 -1.415169 3 Cl px 65 -1.403004 3 Cl px
69 -1.289959 3 Cl py 66 -1.278837 3 Cl py
76 1.126654 3 Cl pz 71 1.007555 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617907D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.847015 3 Cl px 65 2.823717 3 Cl px
71 -2.033806 3 Cl px 69 -1.890274 3 Cl py
66 -1.874916 3 Cl py 72 1.352207 3 Cl py
74 1.120308 3 Cl px 109 -0.830010 4 C s
75 -0.754512 3 Cl py 43 0.609308 2 C s
Vector 180 Occ=0.000000D+00 E= 2.733912D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.684955 3 Cl py 69 2.678020 3 Cl py
43 -2.220447 2 C s 72 -2.104533 3 Cl py
67 1.897952 3 Cl pz 70 1.892836 3 Cl pz
39 1.592711 2 C s 75 1.591387 3 Cl py
73 -1.490405 3 Cl pz 65 1.413330 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469623D+01
MO Center= 4.7D-01, -1.4D+00, -1.2D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.979200 4 C s 101 5.743112 4 C s
43 -5.102726 2 C s 97 -4.178377 4 C s
39 3.877798 2 C s 14 2.576335 1 C s
118 -2.544153 4 C dzz 116 -2.525173 4 C dyy
113 -2.507254 4 C dxx 124 -2.448645 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497709D+01
MO Center= -1.3D+00, -3.3D-01, -4.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.407678 1 C s 6 5.533868 1 C s
2 -4.145196 1 C s 39 4.048649 2 C s
105 -2.555044 4 C s 18 -2.535595 1 C dxx
24 -2.533504 1 C dxx 21 -2.504709 1 C dyy
23 -2.511050 1 C dzz 27 -2.405525 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.538373D+01
MO Center= -2.1D-01, -4.0D-01, -4.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.300630 2 C s 10 -5.470118 1 C s
35 4.199745 2 C s 105 -4.217762 4 C s
31 -3.970892 2 C s 56 -2.983603 2 C dyy
58 -2.945377 2 C dzz 53 -2.916309 2 C dxx
52 -2.444702 2 C dzz 50 -2.420749 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214101D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978673 3 Cl s 61 -1.764298 3 Cl s
59 -1.555371 3 Cl s 64 1.154001 3 Cl s
63 1.090261 3 Cl s 62 0.779313 3 Cl s
84 -0.618679 3 Cl dxx 87 -0.619384 3 Cl dyy
89 -0.618905 3 Cl dzz 90 -0.454231 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.865 0.866 0.998 0.986
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.977 0.989 0.993 0.991 0.992 0.993 0.996 0.995 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.892 0.987 0.741 0.729 0.975 0.962 0.760 0.745 0.987 0.940
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.840 0.725 0.896 0.862 0.935 0.744 0.840 0.505 0.779 0.738
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.556 0.956 0.939 0.964 0.990 0.976 0.978 0.973 0.990 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.922 0.969 0.990 0.992 0.967 0.968 0.982 0.970 0.968 0.972
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.877 0.953 0.904 0.802 0.812 0.813 0.796 0.903 0.912 0.945
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.955 0.950 0.958 0.960 0.953 0.958 0.976 0.979 0.994 0.997
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.994 0.994 0.985 0.948 0.938 0.993 0.981 0.997 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 0.989 0.989 0.999 0.989 0.828 0.831 0.997 0.992 0.993 0.988
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.988 0.996 0.996 0.889 0.877 0.989 0.978 0.926 0.915 0.966
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.954 0.989 0.996 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.945 0.948 0.995 0.967 0.988 0.988
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.975 0.997 0.979 0.903 0.841 0.838 0.957 0.922 0.956 0.754
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.708 0.758 0.951 0.973 0.997 0.989 0.985 0.913 0.923 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.994 0.991 0.989 0.976 0.982 0.915 0.932 0.993 0.985 0.938
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.922 0.963 0.973 0.943 0.959 0.997 0.972 0.983 0.960 0.958
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.949 0.955 0.994 0.921 0.882 0.903 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7551 (Exact = 0.7500)
center of mass
--------------
x = 0.11114970 y = 0.16516506 z = 0.08048453
moments of inertia (a.u.)
------------------
361.135243790345 -58.144042649677 -78.232000330147
-58.144042649677 280.254990032545 -87.543633620354
-78.232000330147 -87.543633620354 499.559269314607
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.343470 -0.668459 0.244177 0.080812
1 0 1 0 -0.612884 0.720562 -2.011434 0.677989
1 0 0 1 -0.524434 -0.198041 -0.248521 -0.077872
2 2 0 0 -23.997473 -77.274996 -75.395496 128.673019
2 1 1 0 -0.394406 -12.354474 -15.051551 27.011620
2 1 0 1 0.309323 -21.376362 -21.900271 43.585957
2 0 2 0 -24.523133 -98.338681 -89.113501 162.929048
2 0 1 1 0.109978 -22.192099 -22.311034 44.613110
2 0 0 2 -24.562018 -35.227689 -32.785312 43.450983
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.935155 -0.539675 -0.865520 -0.000708 -0.001800 0.000669
2 C -0.071336 -0.523642 -0.950954 0.001556 0.007846 0.001713
3 Cl 1.134889 2.017614 0.996270 -0.000730 -0.001548 -0.000077
4 C 1.030556 -2.959627 -0.114003 -0.000090 -0.002967 0.000785
5 H 0.053118 -4.690231 -0.556085 0.001715 0.001126 -0.000379
6 H 2.949817 -3.046784 0.539182 -0.002792 0.000199 -0.000785
7 H -3.696487 1.258795 -1.490905 0.000837 -0.001840 0.000512
8 H -3.570322 -0.903827 1.049216 0.001744 0.000822 -0.002522
9 H -3.642315 -2.021866 -2.105707 0.000522 0.001431 0.000495
10 H 0.549501 -0.079874 -2.867291 -0.002054 -0.003270 -0.000410
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 36.04 |
----------------------------------------
| WALL | 0.06 | 36.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -578.04512650 -9.7D-04 0.00304 0.00104 0.02596 0.06128 561.5
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 1.51617 -0.00241
2 Stretch 1 7 1.08517 -0.00208
3 Stretch 1 8 1.08478 -0.00304
4 Stretch 1 9 1.08900 -0.00151
5 Stretch 2 3 1.81042 -0.00145
6 Stretch 2 4 1.48252 0.00085
7 Stretch 2 10 1.09153 -0.00094
8 Stretch 4 5 1.07747 -0.00170
9 Stretch 4 6 1.07383 -0.00290
10 Bend 1 2 3 109.85225 0.00029
11 Bend 1 2 4 112.29407 -0.00089
12 Bend 1 2 10 109.25367 -0.00022
13 Bend 2 1 7 110.92149 -0.00000
14 Bend 2 1 8 109.78853 -0.00062
15 Bend 2 1 9 109.24031 0.00012
16 Bend 2 4 5 119.03662 0.00034
17 Bend 2 4 6 120.36504 -0.00022
18 Bend 3 2 4 109.70414 0.00028
19 Bend 3 2 10 105.23951 0.00072
20 Bend 4 2 10 110.25716 -0.00007
21 Bend 5 4 6 119.17068 -0.00017
22 Bend 7 1 8 109.00266 0.00023
23 Bend 7 1 9 108.68109 -0.00008
24 Bend 8 1 9 109.17649 0.00036
25 Torsion 1 2 4 5 35.05159 0.00004
26 Torsion 1 2 4 6 -158.69355 -0.00024
27 Torsion 3 2 1 7 57.79422 0.00028
28 Torsion 3 2 1 8 -62.73774 0.00040
29 Torsion 3 2 1 9 177.57115 0.00025
30 Torsion 3 2 4 5 157.51069 -0.00001
31 Torsion 3 2 4 6 -36.23445 -0.00029
32 Torsion 4 2 1 7 -179.83054 0.00022
33 Torsion 4 2 1 8 59.63749 0.00034
34 Torsion 4 2 1 9 -60.05362 0.00020
35 Torsion 5 4 2 10 -87.03546 0.00099
36 Torsion 6 4 2 10 79.21939 0.00071
37 Torsion 7 1 2 10 -57.17496 -0.00062
38 Torsion 8 1 2 10 -177.70692 -0.00050
39 Torsion 9 1 2 10 62.60197 -0.00065
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 561.6
Time prior to 1st pass: 561.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0452588326 -7.35D+02 1.08D-04 6.26D-05 584.1
1.06D-04 5.87D-05
d= 0,ls=0.0,diis 2 -578.0452971317 -3.83D-05 2.75D-05 3.90D-06 606.7
2.47D-05 3.91D-06
d= 0,ls=0.0,diis 3 -578.0452987824 -1.65D-06 9.14D-06 2.89D-06 629.1
9.58D-06 2.66D-06
d= 0,ls=0.0,diis 4 -578.0453002080 -1.43D-06 3.68D-06 1.05D-07 651.6
3.09D-06 1.29D-07
d= 0,ls=0.0,diis 5 -578.0453003204 -1.12D-07 1.52D-06 2.51D-08 674.1
1.13D-06 2.06D-08
Total DFT energy = -578.045300320431
One electron energy = -1103.891746032034
Coulomb energy = 415.772016412932
Exchange-Corr. energy = -46.670105409433
Nuclear repulsion energy = 156.744534708104
Numeric. integr. density = 40.999998266413
Total iterative time = 112.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026568D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061627D+01
MO Center= -3.9D-02, -2.8D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566537 2 C s 31 0.453209 2 C s
39 0.068887 2 C s 35 0.025936 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056498D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566440 4 C s 97 0.453581 4 C s
105 0.051390 4 C s 101 0.030814 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054720D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566366 1 C s 2 0.453582 1 C s
10 0.052588 1 C s 6 0.030904 1 C s
Vector 5 Occ=1.000000D+00 E=-9.799221D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615763 3 Cl s 61 0.498300 3 Cl s
60 -0.327495 3 Cl s 59 -0.121965 3 Cl s
64 0.025209 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.524386D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935782 3 Cl py 67 0.695965 3 Cl pz
65 0.416030 3 Cl px 69 0.253685 3 Cl py
70 0.188670 3 Cl pz 68 0.112785 3 Cl px
72 0.034872 3 Cl py 73 0.026013 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.517709D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.790295 3 Cl py 65 -0.709126 3 Cl px
67 -0.638604 3 Cl pz 69 0.214137 3 Cl py
68 -0.192143 3 Cl px 70 -0.173034 3 Cl pz
72 0.028450 3 Cl py 71 -0.025593 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.517647D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.926838 3 Cl px 67 -0.801451 3 Cl pz
68 0.251133 3 Cl px 70 -0.217155 3 Cl pz
66 0.184033 3 Cl py 69 0.049867 3 Cl py
71 0.033424 3 Cl px 73 -0.028926 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.704178D-01
MO Center= 1.5D-01, 1.8D-01, -2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.440842 3 Cl s 35 0.308370 2 C s
62 -0.258410 3 Cl s 64 0.149317 3 Cl s
101 0.146367 4 C s 6 0.141006 1 C s
61 -0.134091 3 Cl s 31 -0.108166 2 C s
80 0.098267 3 Cl s 105 0.091105 4 C s
Vector 10 Occ=1.000000D+00 E=-8.580234D-01
MO Center= -4.1D-02, 3.8D-02, -8.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.475565 3 Cl s 62 -0.278240 3 Cl s
6 -0.232363 1 C s 101 -0.207032 4 C s
64 0.193955 3 Cl s 35 -0.171211 2 C s
61 -0.144852 3 Cl s 105 -0.101240 4 C s
80 0.089961 3 Cl s 2 0.083008 1 C s
Vector 11 Occ=1.000000D+00 E=-7.937473D-01
MO Center= -4.7D-01, -8.5D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.347362 4 C s 6 0.327795 1 C s
105 -0.177375 4 C s 10 0.123585 1 C s
97 0.121403 4 C s 2 -0.115549 1 C s
36 -0.095917 2 C px 96 0.078483 4 C s
1 -0.075422 1 C s 135 -0.069951 6 H s
Vector 12 Occ=1.000000D+00 E=-6.723462D-01
MO Center= -7.7D-02, -5.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.333939 2 C s 101 -0.210653 4 C s
63 -0.173217 3 Cl s 6 -0.161692 1 C s
176 0.122514 10 H s 105 -0.118873 4 C s
175 0.110950 10 H s 64 -0.107879 3 Cl s
31 -0.102949 2 C s 62 0.102746 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.524136D-01
MO Center= -3.1D-01, -4.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.284562 2 C s 38 -0.203661 2 C pz
109 -0.153127 4 C s 42 -0.146807 2 C pz
9 -0.141473 1 C pz 34 -0.132362 2 C pz
176 0.127850 10 H s 103 -0.112188 4 C py
75 0.107646 3 Cl py 102 0.107370 4 C px
Vector 14 Occ=1.000000D+00 E=-5.427427D-01
MO Center= 1.0D-01, -8.2D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.187661 4 C px 136 0.154400 6 H s
75 -0.145895 3 Cl py 98 0.131645 4 C px
126 -0.129755 5 H s 64 -0.124809 3 Cl s
135 0.112243 6 H s 8 0.109592 1 C py
106 0.108440 4 C px 63 -0.103325 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.121106D-01
MO Center= -5.1D-01, -7.0D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.181913 4 C py 8 -0.154711 1 C py
74 0.153691 3 Cl px 166 0.154406 9 H s
36 0.138385 2 C px 37 -0.135136 2 C py
126 -0.133911 5 H s 99 0.124531 4 C py
7 -0.118818 1 C px 165 0.111122 9 H s
Vector 16 Occ=1.000000D+00 E=-4.568880D-01
MO Center= -8.4D-01, -5.0D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.198078 1 C pz 156 0.190305 8 H s
36 0.169639 2 C px 7 -0.156972 1 C px
13 0.147033 1 C pz 155 0.139871 8 H s
5 0.135788 1 C pz 40 0.130764 2 C px
43 0.115706 2 C s 32 0.109221 2 C px
Vector 17 Occ=1.000000D+00 E=-4.444531D-01
MO Center= -8.7D-01, -3.0D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.210159 1 C py 146 0.201019 7 H s
12 0.168030 1 C py 145 0.150442 7 H s
4 0.144541 1 C py 37 -0.137794 2 C py
102 -0.127102 4 C px 103 0.113914 4 C py
76 0.111333 3 Cl pz 136 -0.111735 6 H s
Vector 18 Occ=1.000000D+00 E=-4.334778D-01
MO Center= -1.6D-01, -3.4D-02, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.283296 3 Cl py 76 0.207010 3 Cl pz
66 -0.181453 3 Cl py 64 0.142585 3 Cl s
72 0.135516 3 Cl py 78 0.135519 3 Cl py
67 -0.132900 3 Cl pz 166 -0.133302 9 H s
9 0.123038 1 C pz 38 -0.118413 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.632803D-01
MO Center= 4.6D-01, 8.1D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.470794 3 Cl px 77 0.327912 3 Cl px
65 -0.289375 3 Cl px 75 -0.235342 3 Cl py
71 0.220285 3 Cl px 78 -0.173380 3 Cl py
66 0.144458 3 Cl py 72 -0.110318 3 Cl py
138 0.093141 6 H s 43 -0.087199 2 C s
Vector 20 Occ=1.000000D+00 E=-3.607992D-01
MO Center= 5.1D-01, 8.6D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.425109 3 Cl pz 79 0.296353 3 Cl pz
67 -0.260493 3 Cl pz 75 -0.257910 3 Cl py
74 -0.203631 3 Cl px 73 0.198390 3 Cl pz
43 -0.195691 2 C s 78 -0.175226 3 Cl py
66 0.158537 3 Cl py 77 -0.139006 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.834842D-01
MO Center= 4.5D-01, -1.3D+00, -8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.385423 4 C pz 104 0.355624 4 C pz
100 0.234301 4 C pz 106 -0.178163 4 C px
102 -0.149955 4 C px 177 0.144700 10 H s
176 0.143035 10 H s 105 0.121208 4 C s
75 0.117295 3 Cl py 43 -0.106485 2 C s
Vector 22 Occ=0.000000D+00 E=-4.118752D-03
MO Center= -8.2D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.200109 1 C s 109 4.085940 4 C s
43 -3.550181 2 C s 178 -1.792425 10 H s
128 -1.669086 5 H s 46 -1.267912 2 C pz
168 -1.274082 9 H s 80 0.961962 3 Cl s
44 0.869847 2 C px 148 -0.868764 7 H s
Vector 23 Occ=0.000000D+00 E= 1.516834D-02
MO Center= -2.3D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.652953 2 C s 109 -3.941309 4 C s
178 -3.491721 10 H s 128 2.600966 5 H s
14 -2.354151 1 C s 80 -1.411213 3 Cl s
148 -1.193085 7 H s 158 1.185902 8 H s
138 0.944063 6 H s 15 -0.730688 1 C px
Vector 24 Occ=0.000000D+00 E= 1.649967D-02
MO Center= -2.9D-01, -9.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.061141 1 C s 138 2.761399 6 H s
109 -2.744521 4 C s 43 -2.480316 2 C s
178 2.261859 10 H s 148 -1.898170 7 H s
168 -1.682519 9 H s 46 1.260538 2 C pz
158 -1.215430 8 H s 110 -1.017645 4 C px
Vector 25 Occ=0.000000D+00 E= 2.517859D-02
MO Center= -6.1D-01, -1.1D+00, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.635925 6 H s 128 -2.887550 5 H s
43 2.512003 2 C s 158 2.510779 8 H s
14 -2.248182 1 C s 168 -1.954953 9 H s
110 -1.916767 4 C px 148 1.614001 7 H s
109 -1.367220 4 C s 111 -1.157683 4 C py
Vector 26 Occ=0.000000D+00 E= 4.229022D-02
MO Center= -6.6D-01, 2.9D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.349696 2 C s 80 -4.911876 3 Cl s
158 -3.431049 8 H s 109 -3.118152 4 C s
14 -3.002330 1 C s 168 2.018555 9 H s
148 1.967004 7 H s 46 1.848159 2 C pz
82 1.497907 3 Cl py 138 1.467284 6 H s
Vector 27 Occ=0.000000D+00 E= 4.667477D-02
MO Center= -1.1D+00, -9.1D-01, -7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.785769 4 C s 43 -5.697982 2 C s
128 -5.091865 5 H s 148 -4.808568 7 H s
168 4.586471 9 H s 138 3.563585 6 H s
110 -3.425647 4 C px 16 2.392734 1 C py
45 2.047937 2 C py 158 1.452643 8 H s
Vector 28 Occ=0.000000D+00 E= 4.721167D-02
MO Center= 2.3D-01, 3.8D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.328986 2 C s 109 -4.339425 4 C s
14 -3.517789 1 C s 80 2.457861 3 Cl s
158 -2.439571 8 H s 138 2.344594 6 H s
178 -2.012047 10 H s 45 -1.936932 2 C py
168 1.642242 9 H s 128 -1.587849 5 H s
Vector 29 Occ=0.000000D+00 E= 7.239216D-02
MO Center= -6.4D-01, -5.3D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.867275 2 C s 109 -11.300787 4 C s
14 -10.372477 1 C s 46 4.487748 2 C pz
15 -4.271936 1 C px 111 -3.555050 4 C py
178 3.547641 10 H s 45 -2.990922 2 C py
44 -2.402688 2 C px 168 -2.341356 9 H s
Vector 30 Occ=0.000000D+00 E= 8.706433D-02
MO Center= -3.0D-01, -5.1D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.246267 4 C s 43 8.062565 2 C s
45 -4.175956 2 C py 111 -3.269520 4 C py
158 2.458553 8 H s 14 -2.208351 1 C s
17 -1.881647 1 C pz 16 1.750300 1 C py
128 -1.646994 5 H s 80 1.392800 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.339664D-02
MO Center= -4.0D-01, -5.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.395420 2 C py 16 -2.014520 1 C py
80 -1.716117 3 Cl s 17 -1.435083 1 C pz
168 -1.386513 9 H s 43 1.241633 2 C s
158 1.117198 8 H s 111 -1.044743 4 C py
112 0.986807 4 C pz 44 0.876584 2 C px
Vector 32 Occ=0.000000D+00 E= 1.083581D-01
MO Center= 2.5D-01, 3.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.407105 2 C s 14 -15.495797 1 C s
109 -11.743449 4 C s 15 -5.075091 1 C px
44 -4.262589 2 C px 80 -4.242205 3 Cl s
110 2.975406 4 C px 45 -2.905313 2 C py
128 2.641733 5 H s 82 2.324782 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.145996D-01
MO Center= 2.4D-01, -4.4D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.730794 4 C s 14 -10.555213 1 C s
44 -7.670253 2 C px 111 5.037988 4 C py
15 -4.644096 1 C px 45 4.368985 2 C py
43 -4.194845 2 C s 168 -3.540226 9 H s
128 3.289029 5 H s 46 -2.012772 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.207197D-01
MO Center= 3.9D-01, -2.5D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.133848 1 C s 44 7.624017 2 C px
109 -6.920127 4 C s 45 -3.251190 2 C py
158 -2.811000 8 H s 43 -2.620653 2 C s
46 -2.421754 2 C pz 111 -2.315172 4 C py
110 -2.140778 4 C px 112 1.993015 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.250642D-01
MO Center= 2.1D-02, 2.2D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.519935 1 C s 109 -11.901631 4 C s
44 7.988687 2 C px 46 5.873695 2 C pz
111 -4.758985 4 C py 15 4.191596 1 C px
17 -4.135682 1 C pz 80 -4.064733 3 Cl s
43 3.616986 2 C s 158 3.494949 8 H s
Vector 36 Occ=0.000000D+00 E= 1.315987D-01
MO Center= -1.3D+00, -1.3D+00, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.925037 1 C s 46 -5.105402 2 C pz
109 4.629032 4 C s 80 4.380449 3 Cl s
158 -3.372350 8 H s 168 -2.883656 9 H s
178 -2.592342 10 H s 17 1.793139 1 C pz
128 -1.761054 5 H s 105 -1.573828 4 C s
Vector 37 Occ=0.000000D+00 E= 1.321773D-01
MO Center= 1.4D-01, 1.7D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.282151 2 C s 80 -10.431990 3 Cl s
45 6.408541 2 C py 46 4.454286 2 C pz
83 3.192244 3 Cl pz 44 2.795832 2 C px
16 -2.185144 1 C py 17 -1.787109 1 C pz
111 -1.737907 4 C py 82 1.579014 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.479145D-01
MO Center= -6.6D-01, 2.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 4.500931 7 H s 109 4.251040 4 C s
43 -3.956885 2 C s 16 -3.152817 1 C py
14 -2.909729 1 C s 138 -2.291978 6 H s
168 -2.175592 9 H s 45 -1.911158 2 C py
178 1.654273 10 H s 128 -1.493913 5 H s
Vector 39 Occ=0.000000D+00 E= 1.522685D-01
MO Center= -5.6D-01, -2.6D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.726371 2 C s 14 23.610761 1 C s
178 6.623077 10 H s 15 4.274450 1 C px
158 -3.485793 8 H s 44 3.052748 2 C px
46 2.336638 2 C pz 80 2.226888 3 Cl s
109 1.802089 4 C s 138 -1.729204 6 H s
Vector 40 Occ=0.000000D+00 E= 1.553321D-01
MO Center= 3.7D-01, -7.2D-01, -2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.279007 6 H s 14 5.939793 1 C s
110 -5.059662 4 C px 168 -4.486758 9 H s
17 -4.429431 1 C pz 148 -3.967250 7 H s
109 -3.527751 4 C s 44 3.189497 2 C px
43 -2.972428 2 C s 80 -2.874901 3 Cl s
Vector 41 Occ=0.000000D+00 E= 1.600208D-01
MO Center= -1.4D-01, -4.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.769596 4 C s 43 -14.325190 2 C s
14 -14.135778 1 C s 44 -6.656195 2 C px
15 -5.565876 1 C px 148 -4.917665 7 H s
110 -4.855960 4 C px 80 4.814919 3 Cl s
111 4.036106 4 C py 178 3.551096 10 H s
Vector 42 Occ=0.000000D+00 E= 1.677009D-01
MO Center= 8.6D-01, -1.2D+00, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.527898 2 C s 14 -15.409096 1 C s
109 -10.914795 4 C s 138 8.329355 6 H s
128 -8.240092 5 H s 111 -7.107027 4 C py
110 -6.161945 4 C px 80 -4.380642 3 Cl s
46 3.836280 2 C pz 15 -2.843011 1 C px
Vector 43 Occ=0.000000D+00 E= 1.824510D-01
MO Center= -5.7D-01, -1.4D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.157729 2 C s 109 -10.058081 4 C s
110 4.991588 4 C px 158 -4.842642 8 H s
128 4.547968 5 H s 80 -4.250507 3 Cl s
148 4.075717 7 H s 138 -2.955497 6 H s
17 2.933685 1 C pz 45 -2.516342 2 C py
Vector 44 Occ=0.000000D+00 E= 1.895506D-01
MO Center= -8.9D-01, -4.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.855918 4 C s 43 -20.543142 2 C s
14 7.870731 1 C s 45 7.431302 2 C py
168 6.740240 9 H s 80 -5.972701 3 Cl s
110 -5.042522 4 C px 148 -4.473187 7 H s
128 -3.972038 5 H s 16 3.947902 1 C py
Vector 45 Occ=0.000000D+00 E= 2.112525D-01
MO Center= -1.1D+00, -1.0D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.833956 2 C s 109 -11.309910 4 C s
14 -10.340506 1 C s 80 -6.918109 3 Cl s
15 -3.439940 1 C px 105 -3.179564 4 C s
158 -2.433303 8 H s 127 2.373831 5 H s
46 2.328627 2 C pz 44 -2.249942 2 C px
Vector 46 Occ=0.000000D+00 E= 2.250789D-01
MO Center= -5.3D-01, -4.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.419191 2 C s 109 -29.246876 4 C s
14 -24.207892 1 C s 46 9.860534 2 C pz
80 -9.268819 3 Cl s 45 -6.229989 2 C py
44 -5.283684 2 C px 15 -5.003468 1 C px
178 4.663004 10 H s 110 4.089604 4 C px
Vector 47 Occ=0.000000D+00 E= 2.423622D-01
MO Center= -2.8D-01, -2.2D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.671556 3 Cl s 109 -11.042295 4 C s
45 -8.142105 2 C py 14 6.124689 1 C s
43 -5.722565 2 C s 46 -4.388629 2 C pz
111 -4.238868 4 C py 105 4.002931 4 C s
82 -3.596952 3 Cl py 167 -3.015517 9 H s
Vector 48 Occ=0.000000D+00 E= 2.535005D-01
MO Center= -2.6D-01, -2.5D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.929155 2 C s 14 -12.626370 1 C s
80 -11.098574 3 Cl s 177 -3.770904 10 H s
15 -3.427309 1 C px 44 -2.960664 2 C px
82 2.833020 3 Cl py 110 2.822661 4 C px
138 -2.773931 6 H s 45 2.568462 2 C py
Vector 49 Occ=0.000000D+00 E= 2.710207D-01
MO Center= 7.1D-02, -7.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.177510 2 C s 14 -11.768917 1 C s
109 -6.591851 4 C s 110 -6.212536 4 C px
44 4.821088 2 C px 111 -4.637278 4 C py
138 4.640865 6 H s 128 -4.474466 5 H s
10 -3.898066 1 C s 80 -3.864435 3 Cl s
Vector 50 Occ=0.000000D+00 E= 2.940290D-01
MO Center= -3.4D-01, -4.6D-01, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.880191 1 C s 43 -12.436355 2 C s
39 -6.507112 2 C s 10 4.624428 1 C s
109 -4.532222 4 C s 15 4.141879 1 C px
45 -3.827841 2 C py 105 3.821780 4 C s
157 -3.450984 8 H s 178 3.287156 10 H s
Vector 51 Occ=0.000000D+00 E= 3.072797D-01
MO Center= -6.5D-01, -7.8D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.758899 2 C s 14 12.016478 1 C s
109 10.856059 4 C s 10 7.990991 1 C s
110 -6.765871 4 C px 147 -4.392844 7 H s
45 4.122040 2 C py 138 4.114292 6 H s
127 -4.019758 5 H s 148 -3.465348 7 H s
Vector 52 Occ=0.000000D+00 E= 3.404406D-01
MO Center= -3.8D-01, -3.7D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.531774 2 C s 109 -27.502241 4 C s
80 -17.485659 3 Cl s 177 -6.674908 10 H s
110 5.306920 4 C px 39 5.023261 2 C s
157 -4.843978 8 H s 46 4.726826 2 C pz
105 -4.173183 4 C s 111 -3.846474 4 C py
Vector 53 Occ=0.000000D+00 E= 4.152186D-01
MO Center= -6.8D-01, 9.1D-02, -9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.372089 1 C s 43 -5.105423 2 C s
105 -4.098989 4 C s 6 -2.669187 1 C s
167 -2.372086 9 H s 80 2.268136 3 Cl s
16 -2.159231 1 C py 39 1.818663 2 C s
109 1.795219 4 C s 168 -1.688633 9 H s
Vector 54 Occ=0.000000D+00 E= 4.253086D-01
MO Center= -1.2D-01, 5.1D-01, 9.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.234500 2 C s 14 -8.220282 1 C s
109 -7.596143 4 C s 64 3.893655 3 Cl s
39 -3.199662 2 C s 80 -2.901760 3 Cl s
10 -2.431226 1 C s 105 -2.196107 4 C s
82 1.695220 3 Cl py 78 -1.658432 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.359309D-01
MO Center= -1.2D-01, -2.4D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.148701 2 C s 109 -12.115099 4 C s
105 -8.380629 4 C s 80 -5.235604 3 Cl s
46 4.966855 2 C pz 14 -4.776344 1 C s
45 -3.944798 2 C py 101 3.068082 4 C s
110 2.755676 4 C px 157 -2.597783 8 H s
Vector 56 Occ=0.000000D+00 E= 4.365345D-01
MO Center= -4.4D-02, -4.3D-01, 9.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.894211 5 H s 111 -4.675784 4 C py
14 4.635363 1 C s 110 -4.087217 4 C px
10 -4.020983 1 C s 44 3.934376 2 C px
138 3.160755 6 H s 109 -2.871940 4 C s
127 -2.678935 5 H s 105 2.534251 4 C s
Vector 57 Occ=0.000000D+00 E= 4.695415D-01
MO Center= -2.0D-01, 1.8D-01, 2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.735427 1 C s 109 3.637804 4 C s
46 -2.709739 2 C pz 43 2.249585 2 C s
14 1.991622 1 C s 39 -1.987461 2 C s
158 -1.973901 8 H s 17 1.927135 1 C pz
177 -1.703308 10 H s 178 -1.642167 10 H s
Vector 58 Occ=0.000000D+00 E= 4.880882D-01
MO Center= 3.2D-01, 3.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.513851 2 C s 14 -12.578757 1 C s
105 -7.035224 4 C s 80 -6.845131 3 Cl s
39 6.573666 2 C s 10 -5.532432 1 C s
44 -3.533312 2 C px 46 2.668436 2 C pz
78 2.263930 3 Cl py 101 2.126761 4 C s
Vector 59 Occ=0.000000D+00 E= 4.908486D-01
MO Center= 2.7D-01, -2.5D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.411549 4 C s 43 -12.279472 2 C s
45 3.922678 2 C py 10 2.665967 1 C s
128 -2.212650 5 H s 105 -2.147312 4 C s
39 -1.998052 2 C s 127 -1.925243 5 H s
44 -1.879010 2 C px 80 1.857404 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.977937D-01
MO Center= 1.5D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.373671 2 C s 109 -3.942512 4 C s
10 -3.020258 1 C s 105 3.029828 4 C s
138 2.932354 6 H s 46 -2.369474 2 C pz
137 1.874944 6 H s 110 -1.818435 4 C px
80 1.596786 3 Cl s 101 -1.515861 4 C s
Vector 61 Occ=0.000000D+00 E= 5.095226D-01
MO Center= -1.9D-01, -2.1D-01, 2.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.232026 1 C s 39 11.813039 2 C s
43 -11.514546 2 C s 10 -11.111049 1 C s
105 -5.503406 4 C s 35 -3.289269 2 C s
44 3.158508 2 C px 109 3.154775 4 C s
6 3.069199 1 C s 46 -2.868803 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.134647D-01
MO Center= -1.3D-01, 1.2D-01, 4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.033101 4 C s 43 -7.921928 2 C s
46 -5.748663 2 C pz 10 4.720301 1 C s
39 3.828039 2 C s 80 3.392189 3 Cl s
14 -2.616505 1 C s 17 2.603220 1 C pz
178 -2.057175 10 H s 111 1.977911 4 C py
Vector 63 Occ=0.000000D+00 E= 5.227536D-01
MO Center= 2.9D-01, -1.2D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.264613 1 C s 109 4.205900 4 C s
43 -4.019578 2 C s 44 3.757241 2 C px
10 -2.740028 1 C s 178 -2.587724 10 H s
41 2.511546 2 C py 46 -2.482486 2 C pz
105 2.251321 4 C s 177 -2.163348 10 H s
Vector 64 Occ=0.000000D+00 E= 5.528207D-01
MO Center= 7.9D-04, -9.0D-01, -3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.454408 2 C s 14 -10.788097 1 C s
105 -9.106573 4 C s 109 -3.923140 4 C s
80 -3.431502 3 Cl s 15 -3.359256 1 C px
10 -3.111166 1 C s 101 3.073600 4 C s
64 -2.749513 3 Cl s 39 -2.734784 2 C s
Vector 65 Occ=0.000000D+00 E= 5.577804D-01
MO Center= -3.9D-02, -6.6D-02, -5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.616595 2 C s 43 7.558666 2 C s
80 -6.072312 3 Cl s 105 -3.149339 4 C s
177 -3.034457 10 H s 35 -2.698240 2 C s
109 -2.047214 4 C s 147 -2.043121 7 H s
12 1.947356 1 C py 158 -1.929949 8 H s
Vector 66 Occ=0.000000D+00 E= 5.673376D-01
MO Center= -1.9D-01, -6.2D-01, -8.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.934934 2 C s 109 -8.898567 4 C s
10 -7.818107 1 C s 14 -4.274422 1 C s
64 -3.787026 3 Cl s 45 -2.919534 2 C py
6 2.750963 1 C s 105 2.731983 4 C s
110 2.421432 4 C px 44 -2.247737 2 C px
Vector 67 Occ=0.000000D+00 E= 5.770827D-01
MO Center= -5.1D-01, -7.2D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.320315 2 C s 80 -4.502700 3 Cl s
43 3.672175 2 C s 148 -2.502705 7 H s
46 2.329667 2 C pz 16 2.228694 1 C py
110 -2.059191 4 C px 109 -1.910265 4 C s
157 -1.821166 8 H s 13 1.800114 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.881893D-01
MO Center= -6.4D-01, -2.5D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.599202 2 C s 10 -7.788293 1 C s
109 2.826609 4 C s 177 -2.725617 10 H s
6 2.536240 1 C s 157 2.538994 8 H s
35 -2.226888 2 C s 147 1.984656 7 H s
105 -1.843309 4 C s 24 1.666607 1 C dxx
Vector 69 Occ=0.000000D+00 E= 5.975962D-01
MO Center= -1.0D+00, -9.6D-01, -4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.192869 2 C s 109 -5.544460 4 C s
105 -5.365672 4 C s 167 -3.211946 9 H s
168 3.204139 9 H s 14 -3.073989 1 C s
111 -2.590880 4 C py 13 -2.471043 1 C pz
10 2.328710 1 C s 39 2.303479 2 C s
Vector 70 Occ=0.000000D+00 E= 6.017836D-01
MO Center= -8.7D-01, -2.7D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.056726 2 C s 44 3.135763 2 C px
11 -2.848872 1 C px 147 -2.491210 7 H s
10 -2.458071 1 C s 40 -2.414708 2 C px
178 -2.201985 10 H s 43 -2.188377 2 C s
12 2.173839 1 C py 148 2.076180 7 H s
Vector 71 Occ=0.000000D+00 E= 6.129550D-01
MO Center= -1.6D-01, -7.4D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.368583 2 C s 43 6.014791 2 C s
10 -4.776695 1 C s 105 -4.643195 4 C s
14 -4.610319 1 C s 80 -3.890178 3 Cl s
35 -2.588112 2 C s 177 -2.488527 10 H s
137 2.416127 6 H s 167 2.305324 9 H s
Vector 72 Occ=0.000000D+00 E= 6.248002D-01
MO Center= 8.3D-02, -2.4D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.786168 2 C s 64 -3.801163 3 Cl s
43 3.539891 2 C s 14 -3.395554 1 C s
177 -2.341990 10 H s 10 2.112868 1 C s
42 -1.969620 2 C pz 80 1.901970 3 Cl s
147 -1.546821 7 H s 63 1.369889 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.291338D-01
MO Center= 2.1D-01, -7.7D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.960542 2 C s 39 7.342773 2 C s
14 -7.258639 1 C s 109 -7.091401 4 C s
64 -6.784709 3 Cl s 177 -4.111412 10 H s
10 -3.385991 1 C s 127 -2.994241 5 H s
107 -2.948953 4 C py 63 2.395749 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.456638D-01
MO Center= -7.5D-02, -9.1D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.569980 2 C s 109 -13.276962 4 C s
39 10.968097 2 C s 14 -5.813285 1 C s
110 5.172905 4 C px 64 -5.073643 3 Cl s
105 -4.196332 4 C s 137 -3.942859 6 H s
177 -3.852729 10 H s 127 3.731116 5 H s
Vector 75 Occ=0.000000D+00 E= 6.755446D-01
MO Center= -2.9D-01, -5.3D-01, -4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.269329 1 C s 109 -7.000006 4 C s
105 6.073684 4 C s 43 -5.820467 2 C s
64 -5.720774 3 Cl s 80 5.525995 3 Cl s
39 -4.179241 2 C s 10 3.813361 1 C s
45 -3.552422 2 C py 157 -3.060761 8 H s
Vector 76 Occ=0.000000D+00 E= 6.945714D-01
MO Center= -6.3D-01, -3.2D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.187514 4 C s 39 9.925158 2 C s
14 8.829729 1 C s 80 -7.654005 3 Cl s
10 5.906468 1 C s 43 4.491102 2 C s
157 -4.467315 8 H s 147 -3.838280 7 H s
41 -3.680049 2 C py 107 -3.333522 4 C py
Vector 77 Occ=0.000000D+00 E= 7.361366D-01
MO Center= -3.0D-01, -4.4D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.145014 2 C s 39 -17.173540 2 C s
109 -16.185353 4 C s 10 8.555975 1 C s
14 -8.299869 1 C s 80 -8.166723 3 Cl s
35 5.147484 2 C s 105 4.423668 4 C s
177 -3.617112 10 H s 58 3.221766 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.442271D-01
MO Center= -1.0D-02, -3.1D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.725128 1 C s 43 -7.236959 2 C s
80 4.943821 3 Cl s 109 4.823059 4 C s
64 -4.614989 3 Cl s 14 -4.419117 1 C s
40 3.918715 2 C px 105 -3.051145 4 C s
11 2.728345 1 C px 110 -2.356564 4 C px
Vector 79 Occ=0.000000D+00 E= 7.840280D-01
MO Center= 1.4D-02, -2.0D-01, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.873922 2 C s 43 -4.088089 2 C s
105 -3.068649 4 C s 109 2.578267 4 C s
107 -2.471624 4 C py 14 2.121819 1 C s
106 -1.920956 4 C px 12 1.865802 1 C py
64 -1.631530 3 Cl s 126 -1.630750 5 H s
Vector 80 Occ=0.000000D+00 E= 8.024621D-01
MO Center= -4.5D-01, 1.2D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.287375 2 C s 14 -11.659524 1 C s
39 -10.109097 2 C s 10 8.917150 1 C s
80 -4.163207 3 Cl s 11 3.014006 1 C px
15 -2.581545 1 C px 64 2.578777 3 Cl s
35 2.563859 2 C s 40 2.510297 2 C px
Vector 81 Occ=0.000000D+00 E= 8.591652D-01
MO Center= -3.7D-01, -5.1D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.702207 2 C s 109 -6.548003 4 C s
39 -5.746315 2 C s 64 3.997320 3 Cl s
105 3.734658 4 C s 80 -2.700798 3 Cl s
14 -2.609151 1 C s 42 -1.664839 2 C pz
35 1.621442 2 C s 40 -1.612303 2 C px
Vector 82 Occ=0.000000D+00 E= 8.847770D-01
MO Center= -1.3D-01, -8.6D-02, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.141936 2 C s 64 6.999028 3 Cl s
39 -5.806355 2 C s 80 -3.658451 3 Cl s
109 -3.476597 4 C s 63 -2.577207 3 Cl s
14 -1.783945 1 C s 10 -1.616329 1 C s
106 -1.621357 4 C px 95 -1.582675 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.084111D-01
MO Center= -2.1D-01, -5.2D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.326232 2 C s 109 -3.209770 4 C s
64 -3.038437 3 Cl s 41 1.918366 2 C py
105 1.887557 4 C s 110 1.723546 4 C px
42 -1.627808 2 C pz 106 -1.289719 4 C px
176 -1.225978 10 H s 63 1.124647 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.522066D-01
MO Center= -1.3D-01, -1.2D+00, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.993202 2 C s 40 -2.583577 2 C px
106 2.320424 4 C px 109 -2.263420 4 C s
107 1.837259 4 C py 136 -1.613568 6 H s
80 -1.259184 3 Cl s 42 -1.217356 2 C pz
138 1.140740 6 H s 12 -1.130446 1 C py
Vector 85 Occ=0.000000D+00 E= 9.839061D-01
MO Center= -1.2D-01, -7.5D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.183902 2 C s 109 -3.203956 4 C s
10 -3.158089 1 C s 64 -3.070565 3 Cl s
42 1.691543 2 C pz 41 -1.593674 2 C py
14 1.461447 1 C s 11 -1.357397 1 C px
58 -1.320704 2 C dzz 101 -1.271024 4 C s
Vector 86 Occ=0.000000D+00 E= 9.988258D-01
MO Center= -1.6D-01, -1.1D+00, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.164605 2 C s 109 -3.652619 4 C s
80 -2.446190 3 Cl s 40 -1.790005 2 C px
46 1.743613 2 C pz 111 -1.350461 4 C py
11 -1.275643 1 C px 10 -1.180567 1 C s
14 -1.163295 1 C s 25 -0.815149 1 C dxy
Vector 87 Occ=0.000000D+00 E= 1.043768D+00
MO Center= -3.5D-01, -3.9D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.108271 1 C s 64 -3.065796 3 Cl s
43 -2.574304 2 C s 6 -2.209974 1 C s
42 1.603558 2 C pz 105 1.593654 4 C s
39 -1.495156 2 C s 40 -1.429589 2 C px
29 -1.341388 1 C dzz 109 1.315986 4 C s
Vector 88 Occ=0.000000D+00 E= 1.062005D+00
MO Center= 2.3D-02, -9.3D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.621218 2 C s 64 -5.027841 3 Cl s
42 4.369539 2 C pz 35 -1.989083 2 C s
13 -1.856173 1 C pz 176 1.714585 10 H s
109 -1.696468 4 C s 43 1.682351 2 C s
128 1.641498 5 H s 10 -1.625632 1 C s
Vector 89 Occ=0.000000D+00 E= 1.095636D+00
MO Center= -7.9D-01, -3.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.142045 2 C s 105 -5.443548 4 C s
109 -4.812216 4 C s 14 -3.452553 1 C s
80 -2.833223 3 Cl s 46 2.683957 2 C pz
39 2.433388 2 C s 12 -1.958181 1 C py
101 1.808113 4 C s 107 -1.610822 4 C py
Vector 90 Occ=0.000000D+00 E= 1.125177D+00
MO Center= -3.4D-01, -8.3D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.072328 1 C s 43 -5.434913 2 C s
64 3.835675 3 Cl s 40 -2.208737 2 C px
44 2.032919 2 C px 63 -1.304675 3 Cl s
177 1.266317 10 H s 15 1.258794 1 C px
123 -1.145806 4 C dyz 80 -1.067100 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.151987D+00
MO Center= -5.0D-01, -5.7D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.728004 2 C py 43 4.738516 2 C s
109 -4.182034 4 C s 105 3.800531 4 C s
42 -3.638072 2 C pz 39 -2.997955 2 C s
12 -2.274367 1 C py 13 2.184643 1 C pz
64 -1.837171 3 Cl s 107 1.707461 4 C py
Vector 92 Occ=0.000000D+00 E= 1.167452D+00
MO Center= -7.2D-01, -6.4D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.940844 4 C s 13 3.395378 1 C pz
39 -3.229784 2 C s 101 -2.708393 4 C s
42 -2.329310 2 C pz 119 -2.132961 4 C dxx
41 -1.872515 2 C py 156 -1.819469 8 H s
12 1.735236 1 C py 10 1.681953 1 C s
Vector 93 Occ=0.000000D+00 E= 1.193363D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.762532 2 C s 39 7.703792 2 C s
10 -6.947397 1 C s 105 -5.159948 4 C s
109 -4.646558 4 C s 14 -4.093372 1 C s
64 -3.958411 3 Cl s 80 -3.092210 3 Cl s
6 2.851906 1 C s 46 2.858874 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.225793D+00
MO Center= -6.7D-01, -6.4D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.601392 1 C s 105 -2.914603 4 C s
41 -2.851061 2 C py 12 2.232234 1 C py
109 1.917940 4 C s 29 -1.499823 1 C dzz
6 -1.472778 1 C s 42 -1.439954 2 C pz
123 1.345987 4 C dyz 14 1.273483 1 C s
Vector 95 Occ=0.000000D+00 E= 1.256154D+00
MO Center= -3.2D-01, -6.3D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.038035 2 C s 105 -8.780049 4 C s
10 5.052696 1 C s 109 -4.728728 4 C s
101 4.665278 4 C s 14 -4.008309 1 C s
124 3.305513 4 C dzz 119 3.020885 4 C dxx
122 2.641861 4 C dyy 64 -2.569784 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.263612D+00
MO Center= -2.1D-01, -7.3D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.226385 2 C s 105 -3.631702 4 C s
14 -3.349328 1 C s 107 -2.404775 4 C py
109 -2.396868 4 C s 176 -2.285902 10 H s
46 2.217661 2 C pz 64 1.899828 3 Cl s
42 -1.837818 2 C pz 58 1.769067 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.291096D+00
MO Center= -7.4D-01, -6.9D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.267341 2 C s 10 -10.155377 1 C s
109 -7.408165 4 C s 14 -5.302856 1 C s
11 -4.243045 1 C px 105 -4.126019 4 C s
80 -3.900562 3 Cl s 39 3.533490 2 C s
27 2.858467 1 C dyy 6 2.706123 1 C s
Vector 98 Occ=0.000000D+00 E= 1.301583D+00
MO Center= -2.4D-01, -7.7D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.980564 2 C s 105 -3.539013 4 C s
40 2.584128 2 C px 64 -2.549195 3 Cl s
107 -2.353326 4 C py 109 2.308530 4 C s
110 -2.185686 4 C px 10 2.100563 1 C s
11 1.832060 1 C px 43 -1.766173 2 C s
Vector 99 Occ=0.000000D+00 E= 1.324670D+00
MO Center= -6.2D-01, -6.6D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.412910 4 C s 39 -8.009344 2 C s
109 -6.494114 4 C s 10 -4.395816 1 C s
41 4.253922 2 C py 107 3.227664 4 C py
45 -2.491796 2 C py 106 -2.461714 4 C px
40 -2.003260 2 C px 12 1.798285 1 C py
Vector 100 Occ=0.000000D+00 E= 1.357513D+00
MO Center= -6.2D-01, -4.8D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.990221 2 C px 39 -4.521144 2 C s
6 2.888069 1 C s 24 2.605257 1 C dxx
44 -2.282426 2 C px 58 2.031065 2 C dzz
14 -2.007307 1 C s 27 1.921493 1 C dyy
176 -1.665050 10 H s 127 -1.524356 5 H s
Vector 101 Occ=0.000000D+00 E= 1.373616D+00
MO Center= -4.8D-01, -4.7D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.261867 2 C s 43 -3.137618 2 C s
64 -2.514900 3 Cl s 119 -2.239504 4 C dxx
6 -2.128448 1 C s 24 -2.114640 1 C dxx
146 2.039308 7 H s 136 1.851162 6 H s
58 -1.813450 2 C dzz 27 -1.775514 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.398487D+00
MO Center= -5.1D-01, -6.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.010487 1 C s 105 -2.644919 4 C s
11 2.162983 1 C px 35 -2.103870 2 C s
53 -2.055666 2 C dxx 101 2.051417 4 C s
10 -1.946126 1 C s 106 1.717214 4 C px
119 1.683286 4 C dxx 136 -1.679656 6 H s
Vector 103 Occ=0.000000D+00 E= 1.431426D+00
MO Center= -2.9D-01, -9.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.213364 2 C s 10 -5.429870 1 C s
43 4.182442 2 C s 105 -3.768775 4 C s
101 3.411504 4 C s 122 3.018624 4 C dyy
80 -2.369127 3 Cl s 119 2.283470 4 C dxx
120 -2.280169 4 C dxy 177 -2.225776 10 H s
Vector 104 Occ=0.000000D+00 E= 1.462382D+00
MO Center= -3.4D-01, -6.2D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.980400 2 C s 6 -2.688158 1 C s
105 -2.398217 4 C s 24 -2.246276 1 C dxx
29 -2.202947 1 C dzz 40 -1.945390 2 C px
57 1.853195 2 C dyz 56 -1.804885 2 C dyy
35 -1.663549 2 C s 10 1.653843 1 C s
Vector 105 Occ=0.000000D+00 E= 1.468235D+00
MO Center= -3.0D-01, -5.0D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.729903 2 C s 39 8.950927 2 C s
10 -7.569935 1 C s 109 -4.263992 4 C s
29 3.294816 1 C dzz 177 -3.191645 10 H s
6 3.132079 1 C s 105 -2.937078 4 C s
14 -2.818934 1 C s 80 -2.392550 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.487125D+00
MO Center= -1.4D+00, -4.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.224356 8 H s 10 3.582834 1 C s
14 -2.987412 1 C s 13 -2.915867 1 C pz
29 -2.805679 1 C dzz 176 -2.421240 10 H s
164 -2.288214 8 H pz 157 2.257772 8 H s
9 -1.982140 1 C pz 42 -1.787046 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.503862D+00
MO Center= -2.2D-01, -9.9D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.598586 2 C s 43 -8.537457 2 C s
10 -5.246270 1 C s 126 3.439194 5 H s
35 -3.372300 2 C s 56 -2.928772 2 C dyy
120 -2.750051 4 C dxy 14 2.723496 1 C s
58 -2.735658 2 C dzz 11 -2.380545 1 C px
Vector 108 Occ=0.000000D+00 E= 1.522701D+00
MO Center= -5.0D-02, -1.0D+00, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.470674 2 C s 14 -6.613525 1 C s
105 -6.414084 4 C s 10 4.387139 1 C s
39 3.744164 2 C s 6 -2.621186 1 C s
80 -2.356115 3 Cl s 166 2.227955 9 H s
27 -2.135390 1 C dyy 40 1.944766 2 C px
Vector 109 Occ=0.000000D+00 E= 1.535844D+00
MO Center= -6.1D-01, -7.5D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.847465 1 C s 166 4.331213 9 H s
6 -3.791108 1 C s 105 3.695116 4 C s
27 -3.008889 1 C dyy 25 -2.860632 1 C dxy
29 -2.685848 1 C dzz 24 -2.494606 1 C dxx
12 2.322715 1 C py 107 -1.897965 4 C py
Vector 110 Occ=0.000000D+00 E= 1.562943D+00
MO Center= 6.8D-02, -6.8D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.608038 4 C s 109 -7.363032 4 C s
43 6.619718 2 C s 122 -4.066797 4 C dyy
39 -2.740548 2 C s 176 -2.678699 10 H s
101 -2.586271 4 C s 35 2.564664 2 C s
58 2.507142 2 C dzz 126 2.400431 5 H s
Vector 111 Occ=0.000000D+00 E= 1.594187D+00
MO Center= -5.2D-01, -5.0D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.151170 2 C s 109 -9.036656 4 C s
39 -7.956959 2 C s 10 5.541832 1 C s
35 5.001696 2 C s 14 -4.602538 1 C s
80 -4.252709 3 Cl s 58 4.154644 2 C dzz
176 -4.105468 10 H s 53 3.430708 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.618376D+00
MO Center= -4.1D-01, -5.3D-01, -4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.745910 2 C s 10 -8.538062 1 C s
105 -3.815054 4 C s 56 -3.454731 2 C dyy
43 -3.415202 2 C s 35 -3.162640 2 C s
58 -3.026086 2 C dzz 109 2.480656 4 C s
54 -2.334754 2 C dxy 53 -2.205304 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.637577D+00
MO Center= -1.2D+00, -3.7D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.042405 2 C s 14 8.036448 1 C s
105 -6.793313 4 C s 43 -4.775083 2 C s
35 -4.195767 2 C s 58 -3.422000 2 C dzz
11 -2.893304 1 C px 55 2.885540 2 C dxz
56 -2.728351 2 C dyy 147 -2.513203 7 H s
Vector 114 Occ=0.000000D+00 E= 1.694881D+00
MO Center= -8.2D-01, -7.7D-01, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.769041 1 C s 39 5.749813 2 C s
14 5.715113 1 C s 10 -4.916104 1 C s
27 4.243764 1 C dyy 109 -4.184793 4 C s
146 -4.075708 7 H s 136 3.387404 6 H s
29 3.165252 1 C dzz 64 -3.071406 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.768269D+00
MO Center= -1.3D-01, -7.1D-01, -3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.319852 4 C s 126 -4.137862 5 H s
136 -3.926002 6 H s 64 -3.794940 3 Cl s
119 3.630090 4 C dxx 39 3.185237 2 C s
122 3.104594 4 C dyy 53 -2.902010 2 C dxx
120 2.757892 4 C dxy 55 -2.458841 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.807794D+00
MO Center= 5.5D-01, 9.3D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.687046 3 Cl s 80 -6.806637 3 Cl s
39 -6.095488 2 C s 95 -4.972973 3 Cl dzz
90 -4.892108 3 Cl dxx 93 -4.881924 3 Cl dyy
43 3.950808 2 C s 35 2.567075 2 C s
58 1.935344 2 C dzz 63 -1.870003 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355607D+00
MO Center= 4.2D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.106261 1 C s 39 1.953294 2 C s
74 1.932838 3 Cl px 71 -1.728597 3 Cl px
10 -1.254603 1 C s 77 -1.152714 3 Cl px
109 -1.048422 4 C s 44 0.792095 2 C px
65 0.673787 3 Cl px 35 -0.651862 2 C s
Vector 118 Occ=0.000000D+00 E= 2.368924D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.757709 2 C s 109 -2.381798 4 C s
76 1.752710 3 Cl pz 73 -1.569306 3 Cl pz
75 -1.336455 3 Cl py 39 -1.255443 2 C s
72 1.184521 3 Cl py 80 -1.077352 3 Cl s
79 -1.067379 3 Cl pz 78 0.798021 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.447766D+00
MO Center= 5.1D-01, 8.9D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.622826 2 C s 39 3.190862 2 C s
14 -2.339133 1 C s 10 -2.047914 1 C s
109 -1.789209 4 C s 105 -1.429080 4 C s
46 1.114707 2 C pz 85 0.935663 3 Cl dxy
6 0.783507 1 C s 64 -0.691064 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471303D+00
MO Center= 5.3D-01, 9.0D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.162997 2 C s 105 -2.353339 4 C s
80 -1.825955 3 Cl s 109 -1.201993 4 C s
10 1.186972 1 C s 41 -1.050729 2 C py
39 0.967029 2 C s 86 -0.953552 3 Cl dxz
46 0.930366 2 C pz 88 0.807095 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.510395D+00
MO Center= 5.3D-01, 8.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.838386 2 C s 14 -2.046674 1 C s
80 -1.912465 3 Cl s 75 -1.623440 3 Cl py
42 -1.425539 2 C pz 72 1.162798 3 Cl py
76 -1.069067 3 Cl pz 86 1.036265 3 Cl dxz
10 -0.923911 1 C s 45 0.899042 2 C py
Vector 122 Occ=0.000000D+00 E= 2.538404D+00
MO Center= 9.9D-02, 7.3D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.304524 2 C px 156 -1.299455 8 H s
39 -1.124950 2 C s 10 1.069650 1 C s
14 -1.061492 1 C s 85 -0.918810 3 Cl dxy
88 0.903970 3 Cl dyz 80 0.804090 3 Cl s
86 -0.806673 3 Cl dxz 91 0.800529 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.588445D+00
MO Center= 5.1D-01, 7.7D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.466178 2 C s 105 -1.488152 4 C s
41 -1.114709 2 C py 42 1.040547 2 C pz
64 -1.042141 3 Cl s 95 1.039059 3 Cl dzz
14 0.945795 1 C s 56 -0.864507 2 C dyy
110 0.839693 4 C px 35 -0.799599 2 C s
Vector 124 Occ=0.000000D+00 E= 2.661214D+00
MO Center= -8.9D-01, -1.8D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.331427 2 C s 109 -3.574618 4 C s
39 -3.383949 2 C s 14 -3.027757 1 C s
146 -2.619176 7 H s 176 2.623426 10 H s
13 -1.894187 1 C pz 156 1.723544 8 H s
166 -1.697778 9 H s 136 -1.401498 6 H s
Vector 125 Occ=0.000000D+00 E= 2.737156D+00
MO Center= 1.8D-02, -7.4D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.214615 4 C s 43 -4.601775 2 C s
64 3.587822 3 Cl s 136 3.266613 6 H s
166 -2.615498 9 H s 101 -2.106460 4 C s
126 1.998422 5 H s 39 -1.520072 2 C s
45 1.461445 2 C py 119 -1.436185 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.744108D+00
MO Center= -1.4D-01, -5.1D-02, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.025214 3 Cl s 39 2.905204 2 C s
43 2.860473 2 C s 14 -1.961699 1 C s
126 -1.666343 5 H s 166 -1.659062 9 H s
146 1.558903 7 H s 42 1.454662 2 C pz
12 -1.325448 1 C py 176 1.264008 10 H s
Vector 127 Occ=0.000000D+00 E= 2.803682D+00
MO Center= 5.8D-02, -6.5D-01, -7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.852544 3 Cl s 126 -3.525169 5 H s
101 2.198248 4 C s 136 -1.740824 6 H s
39 -1.536291 2 C s 119 1.376439 4 C dxx
122 1.256338 4 C dyy 63 -1.239018 3 Cl s
146 1.161225 7 H s 133 -1.145249 5 H py
Vector 128 Occ=0.000000D+00 E= 2.821633D+00
MO Center= 2.0D-01, -9.9D-01, -1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.572790 2 C s 39 2.506069 2 C s
10 -2.174668 1 C s 176 -2.141950 10 H s
14 1.903547 1 C s 156 1.517647 8 H s
64 -1.437642 3 Cl s 104 -1.259275 4 C pz
146 1.176952 7 H s 41 1.112360 2 C py
Vector 129 Occ=0.000000D+00 E= 2.883805D+00
MO Center= 1.7D-02, -9.5D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.133024 6 H s 126 2.924759 5 H s
146 2.643188 7 H s 106 2.627844 4 C px
43 -2.316079 2 C s 110 -1.935071 4 C px
14 1.875453 1 C s 109 1.638385 4 C s
12 -1.477255 1 C py 138 1.460638 6 H s
Vector 130 Occ=0.000000D+00 E= 2.959415D+00
MO Center= -5.0D-01, -6.4D-01, -5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.882616 1 C s 43 -3.813748 2 C s
166 2.847039 9 H s 136 2.314885 6 H s
10 -2.062058 1 C s 101 -1.713294 4 C s
126 1.607769 5 H s 176 1.428419 10 H s
122 -1.405604 4 C dyy 156 1.405933 8 H s
Vector 131 Occ=0.000000D+00 E= 2.968686D+00
MO Center= -1.5D-01, -5.5D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.698735 10 H s 156 -2.592592 8 H s
43 2.108462 2 C s 35 -1.535112 2 C s
42 1.268720 2 C pz 14 -1.208130 1 C s
184 1.197403 10 H pz 53 -1.166917 2 C dxx
178 -1.160664 10 H s 101 1.128019 4 C s
Vector 132 Occ=0.000000D+00 E= 3.028492D+00
MO Center= -4.5D-01, -7.0D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.799663 8 H s 10 2.645998 1 C s
166 -2.028940 9 H s 14 -1.427789 1 C s
105 -1.167110 4 C s 6 1.160037 1 C s
126 1.158887 5 H s 43 1.090385 2 C s
146 -1.048295 7 H s 164 0.982209 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138947D+00
MO Center= -3.9D-01, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.299496 7 H s 136 1.681184 6 H s
105 -1.482292 4 C s 12 -1.159012 1 C py
10 -1.103887 1 C s 80 -1.078659 3 Cl s
43 1.056718 2 C s 117 -0.705542 4 C dyz
123 0.695630 4 C dyz 120 0.690253 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.202086D+00
MO Center= -8.7D-01, -6.9D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.344712 2 C s 109 -1.786279 4 C s
146 -1.558835 7 H s 156 1.494055 8 H s
166 -1.357377 9 H s 39 -1.325761 2 C s
13 -1.244563 1 C pz 10 1.224557 1 C s
64 -1.032195 3 Cl s 26 0.916395 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.231051D+00
MO Center= -8.5D-01, -6.4D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.040712 9 H s 109 -1.637950 4 C s
28 -1.106990 1 C dyz 25 -0.880461 1 C dxy
146 -0.880197 7 H s 12 0.833789 1 C py
26 -0.811671 1 C dxz 19 0.736080 1 C dxy
168 -0.734807 9 H s 156 -0.721500 8 H s
Vector 136 Occ=0.000000D+00 E= 3.246266D+00
MO Center= -4.4D-02, -8.5D-01, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.381533 2 C s 126 -1.911137 5 H s
10 1.830061 1 C s 156 -1.594182 8 H s
109 -1.210284 4 C s 166 -0.948980 9 H s
64 -0.934585 3 Cl s 103 -0.935145 4 C py
176 0.914304 10 H s 105 0.851117 4 C s
Vector 137 Occ=0.000000D+00 E= 3.304849D+00
MO Center= 1.8D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.752189 2 C s 10 3.550257 1 C s
109 3.410120 4 C s 40 1.643757 2 C px
120 -1.628856 4 C dxy 14 1.591095 1 C s
105 -1.446147 4 C s 176 -1.285092 10 H s
127 -1.123820 5 H s 124 0.967262 4 C dzz
Vector 138 Occ=0.000000D+00 E= 3.362555D+00
MO Center= 2.5D-01, -1.3D+00, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.548203 2 C s 42 -1.995530 2 C pz
14 -1.910030 1 C s 176 -1.460685 10 H s
117 -1.207915 4 C dyz 105 -1.192455 4 C s
121 -1.095840 4 C dxz 39 -1.086494 2 C s
123 1.021699 4 C dyz 115 1.013199 4 C dxz
Vector 139 Occ=0.000000D+00 E= 3.405521D+00
MO Center= -3.8D-01, -6.0D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.513016 1 C s 43 -3.491558 2 C s
11 1.876676 1 C px 109 1.690901 4 C s
40 1.560796 2 C px 53 -1.338021 2 C dxx
24 1.276948 1 C dxx 156 -1.242718 8 H s
35 -1.205011 2 C s 64 -1.158221 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.415824D+00
MO Center= 1.1D-01, -1.0D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.549314 2 C s 105 -5.325095 4 C s
176 2.340263 10 H s 42 2.299176 2 C pz
107 -1.806872 4 C py 41 -1.583309 2 C py
120 1.561617 4 C dxy 106 1.464770 4 C px
6 -1.382614 1 C s 58 -1.356896 2 C dzz
Vector 141 Occ=0.000000D+00 E= 3.464225D+00
MO Center= -1.3D-01, -4.9D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.009544 6 H s 41 1.942738 2 C py
57 1.664646 2 C dyz 101 1.660556 4 C s
126 -1.627984 5 H s 119 1.541424 4 C dxx
38 1.472641 2 C pz 39 1.449527 2 C s
43 1.442712 2 C s 176 1.398028 10 H s
Vector 142 Occ=0.000000D+00 E= 3.482069D+00
MO Center= -8.9D-01, -3.2D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.905450 1 C s 11 3.092047 1 C px
39 -3.048554 2 C s 40 2.882791 2 C px
109 1.949716 4 C s 7 1.897905 1 C px
27 -1.898565 1 C dyy 6 -1.832655 1 C s
105 -1.804994 4 C s 146 1.623798 7 H s
Vector 143 Occ=0.000000D+00 E= 3.511589D+00
MO Center= -9.0D-01, -6.6D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.828129 2 C s 41 -1.723602 2 C py
105 -1.625320 4 C s 43 1.582668 2 C s
28 -1.360555 1 C dyz 25 1.309592 1 C dxy
22 1.002619 1 C dyz 14 -0.944349 1 C s
19 -0.903665 1 C dxy 55 0.847685 2 C dxz
Vector 144 Occ=0.000000D+00 E= 3.553026D+00
MO Center= -1.1D+00, -4.4D-01, -4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.893060 2 C s 109 -2.669885 4 C s
39 -2.325226 2 C s 42 -1.883446 2 C pz
26 1.628697 1 C dxz 10 1.484681 1 C s
12 -1.429917 1 C py 41 1.344730 2 C py
166 -1.041477 9 H s 176 -1.008153 10 H s
Vector 145 Occ=0.000000D+00 E= 3.563895D+00
MO Center= -7.4D-01, -3.6D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.964679 1 C pz 43 1.880448 2 C s
40 -1.775735 2 C px 156 -1.628080 8 H s
42 -1.515202 2 C pz 109 -1.468057 4 C s
166 1.459181 9 H s 80 -1.362134 3 Cl s
39 1.256262 2 C s 9 1.230019 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.608310D+00
MO Center= -3.2D-01, -5.5D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.760328 4 C s 146 -1.662828 7 H s
6 1.428843 1 C s 41 -1.334257 2 C py
9 -1.310557 1 C pz 39 1.274327 2 C s
14 -1.258506 1 C s 166 -1.189862 9 H s
126 1.162168 5 H s 55 -1.150379 2 C dxz
Vector 147 Occ=0.000000D+00 E= 3.615732D+00
MO Center= -2.6D-01, -4.3D-01, -5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.086824 2 C s 14 -2.944002 1 C s
6 2.909406 1 C s 166 -2.701991 9 H s
176 -2.572178 10 H s 146 -2.016370 7 H s
27 1.956275 1 C dyy 58 1.602229 2 C dzz
40 1.569930 2 C px 29 1.485945 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.662982D+00
MO Center= -2.3D-01, -4.7D-01, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.004428 2 C s 54 -2.851943 2 C dxy
105 -2.413792 4 C s 109 1.883786 4 C s
146 -1.825881 7 H s 107 -1.713072 4 C py
122 -1.701766 4 C dyy 41 -1.629930 2 C py
126 1.631870 5 H s 48 1.462151 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.675457D+00
MO Center= -1.0D+00, -3.0D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.065329 8 H s 9 -2.512100 1 C pz
43 -2.380774 2 C s 29 -2.012116 1 C dzz
164 -1.739575 8 H pz 13 -1.642766 1 C pz
26 1.527834 1 C dxz 6 -1.374647 1 C s
8 1.312410 1 C py 146 -1.286944 7 H s
Vector 150 Occ=0.000000D+00 E= 3.728510D+00
MO Center= -7.8D-01, -4.5D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.444139 2 C s 166 3.287817 9 H s
28 -2.853480 1 C dyz 8 2.179727 1 C py
146 -2.081231 7 H s 57 1.942061 2 C dyz
12 1.891483 1 C py 126 1.593461 5 H s
14 -1.399699 1 C s 103 1.405929 4 C py
Vector 151 Occ=0.000000D+00 E= 3.790104D+00
MO Center= -7.2D-02, -7.3D-01, -2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.432857 2 C s 126 -3.660553 5 H s
109 -3.478573 4 C s 176 -3.338582 10 H s
101 2.997698 4 C s 120 2.759074 4 C dxy
55 -2.743189 2 C dxz 39 -2.691815 2 C s
58 2.578216 2 C dzz 35 2.462241 2 C s
Vector 152 Occ=0.000000D+00 E= 3.812782D+00
MO Center= -1.4D+00, -4.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.043235 6 H s 146 -1.648543 7 H s
119 -1.551898 4 C dxx 109 1.149836 4 C s
8 1.128420 1 C py 102 -1.059257 4 C px
39 1.032531 2 C s 28 -1.027086 1 C dyz
156 -1.024919 8 H s 121 -0.890576 4 C dxz
Vector 153 Occ=0.000000D+00 E= 3.834183D+00
MO Center= -4.3D-01, -1.1D+00, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343227 2 C s 136 -3.868470 6 H s
109 -3.491144 4 C s 119 2.750606 4 C dxx
102 2.326322 4 C px 39 -2.135479 2 C s
121 1.864155 4 C dxz 146 1.621193 7 H s
101 1.580961 4 C s 58 1.409446 2 C dzz
Vector 154 Occ=0.000000D+00 E= 3.926283D+00
MO Center= -5.3D-01, -8.1D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.721965 2 C s 14 -4.136904 1 C s
176 -1.365543 10 H s 105 -1.272282 4 C s
11 1.086485 1 C px 55 -1.087884 2 C dxz
177 -1.038054 10 H s 15 -0.955598 1 C px
184 -0.894702 10 H pz 40 0.858975 2 C px
Vector 155 Occ=0.000000D+00 E= 3.937212D+00
MO Center= -2.4D-01, -1.3D+00, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.792082 2 C s 109 -2.039484 4 C s
14 -1.660920 1 C s 39 1.554655 2 C s
10 -1.013426 1 C s 80 -0.695290 3 Cl s
106 0.644428 4 C px 127 0.634414 5 H s
105 -0.602693 4 C s 40 -0.585457 2 C px
Vector 156 Occ=0.000000D+00 E= 3.962703D+00
MO Center= -8.2D-02, -1.9D+00, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.963903 4 C s 131 -0.966794 5 H pz
134 0.828436 5 H pz 120 -0.685888 4 C dxy
64 -0.664669 3 Cl s 11 -0.632186 1 C px
176 0.566753 10 H s 108 -0.553793 4 C pz
42 0.526895 2 C pz 12 0.514068 1 C py
Vector 157 Occ=0.000000D+00 E= 3.970414D+00
MO Center= 1.2D+00, -1.5D+00, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.655257 2 C s 14 1.630048 1 C s
80 -1.334381 3 Cl s 109 -1.163168 4 C s
141 -1.027853 6 H pz 144 0.919521 6 H pz
121 -0.658541 4 C dxz 115 0.642375 4 C dxz
44 0.607748 2 C px 10 -0.479856 1 C s
Vector 158 Occ=0.000000D+00 E= 4.051681D+00
MO Center= -1.0D+00, -4.1D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.487978 1 C s 43 -2.225950 2 C s
105 1.617279 4 C s 39 -1.424685 2 C s
146 -1.421787 7 H s 11 -1.059394 1 C px
6 0.953637 1 C s 101 -0.892692 4 C s
126 0.883902 5 H s 107 0.838473 4 C py
Vector 159 Occ=0.000000D+00 E= 4.059990D+00
MO Center= -1.1D+00, -5.8D-01, -4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.347264 2 C s 109 -1.129908 4 C s
136 1.017085 6 H s 120 0.964958 4 C dxy
46 0.950126 2 C pz 64 -0.904032 3 Cl s
146 -0.862808 7 H s 80 -0.800079 3 Cl s
105 -0.732903 4 C s 55 -0.715205 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.084305D+00
MO Center= -1.1D-01, -7.1D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.834663 2 C s 105 -2.758188 4 C s
41 -1.569909 2 C py 107 -1.477933 4 C py
14 1.205056 1 C s 35 -1.191705 2 C s
176 1.019427 10 H s 58 -0.948526 2 C dzz
42 0.826315 2 C pz 10 -0.797152 1 C s
Vector 161 Occ=0.000000D+00 E= 4.117796D+00
MO Center= -6.9D-01, -4.1D-01, -7.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.212197 3 Cl s 136 1.197337 6 H s
42 -1.055877 2 C pz 166 -0.982886 9 H s
119 -0.957520 4 C dxx 40 -0.938244 2 C px
41 -0.838757 2 C py 102 -0.814761 4 C px
27 0.768845 1 C dyy 14 0.761969 1 C s
Vector 162 Occ=0.000000D+00 E= 4.130939D+00
MO Center= -8.5D-01, -1.5D-01, -9.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.301149 1 C pz 10 1.060818 1 C s
182 -0.891333 10 H px 40 0.856746 2 C px
41 -0.834019 2 C py 39 -0.745000 2 C s
179 0.731744 10 H px 157 -0.663816 8 H s
151 0.660017 7 H pz 154 -0.643713 7 H pz
Vector 163 Occ=0.000000D+00 E= 4.141132D+00
MO Center= -7.6D-01, -6.6D-01, -7.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.662700 2 C py 101 0.788656 4 C s
183 -0.762451 10 H py 109 -0.748390 4 C s
180 0.675594 10 H py 43 0.657706 2 C s
14 0.646806 1 C s 12 -0.614988 1 C py
64 -0.589184 3 Cl s 13 0.564086 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.184763D+00
MO Center= -5.3D-01, -7.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.667443 1 C s 39 -1.484631 2 C s
136 0.949298 6 H s 106 -0.897347 4 C px
40 0.835713 2 C px 12 -0.829732 1 C py
107 0.789642 4 C py 10 0.754191 1 C s
126 0.755898 5 H s 101 -0.745232 4 C s
Vector 165 Occ=0.000000D+00 E= 4.227027D+00
MO Center= -6.8D-01, -9.1D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.937768 2 C s 43 4.270308 2 C s
105 -3.519525 4 C s 80 -2.072738 3 Cl s
10 -1.594248 1 C s 109 -1.460459 4 C s
126 1.257666 5 H s 11 -1.248152 1 C px
103 1.172239 4 C py 120 -1.061255 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.294996D+00
MO Center= -1.5D+00, -4.3D-01, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.602790 2 C s 10 2.163473 1 C s
109 -1.638321 4 C s 14 1.531589 1 C s
64 -1.328116 3 Cl s 39 1.261382 2 C s
136 1.258195 6 H s 40 -1.242612 2 C px
7 -1.148650 1 C px 146 -1.133225 7 H s
Vector 167 Occ=0.000000D+00 E= 4.526723D+00
MO Center= -2.2D-01, -8.4D-01, -3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875491 2 C s 64 2.587966 3 Cl s
14 1.935064 1 C s 80 -1.821959 3 Cl s
63 1.802546 3 Cl s 105 1.427898 4 C s
126 -1.325746 5 H s 136 -1.299730 6 H s
93 -1.127164 3 Cl dyy 95 -1.073043 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.599176D+00
MO Center= 5.0D-01, 9.2D-01, 4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.055148 3 Cl s 63 6.666137 3 Cl s
90 -4.247762 3 Cl dxx 95 -4.198461 3 Cl dzz
93 -4.160532 3 Cl dyy 62 -3.614987 3 Cl s
87 -3.160814 3 Cl dyy 89 -3.158079 3 Cl dzz
84 -3.140876 3 Cl dxx 80 -3.071710 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.787028D+00
MO Center= -2.3D-01, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.520032 2 C px 103 -1.207179 4 C py
7 1.190376 1 C px 40 1.011444 2 C px
109 -0.957355 4 C s 6 0.950645 1 C s
37 -0.908429 2 C py 24 0.863266 1 C dxx
105 -0.848138 4 C s 41 -0.825461 2 C py
Vector 170 Occ=0.000000D+00 E= 4.906129D+00
MO Center= -7.2D-02, -5.1D-01, -7.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.321811 2 C s 14 -2.182203 1 C s
109 -1.962080 4 C s 177 -1.148710 10 H s
39 -1.060536 2 C s 101 -1.062492 4 C s
80 -1.037623 3 Cl s 10 0.999154 1 C s
181 0.966922 10 H pz 38 0.943763 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.924208D+00
MO Center= 7.6D-01, -1.7D+00, -5.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.285010 4 C px 110 -1.188301 4 C px
137 1.181421 6 H s 127 -1.014314 5 H s
139 0.956508 6 H px 126 0.787159 5 H s
64 0.726773 3 Cl s 138 0.683674 6 H s
116 -0.657330 4 C dyy 130 0.636918 5 H py
Vector 172 Occ=0.000000D+00 E= 5.028250D+00
MO Center= -1.7D+00, -4.9D-01, -6.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.373011 1 C py 166 1.270510 9 H s
22 -1.161841 1 C dyz 43 -1.096048 2 C s
80 0.928020 3 Cl s 146 -0.898383 7 H s
9 0.847197 1 C pz 19 -0.833064 1 C dxy
54 0.797812 2 C dxy 170 0.726781 9 H py
Vector 173 Occ=0.000000D+00 E= 5.051278D+00
MO Center= -1.7D+00, -1.2D-01, -2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.391280 2 C s 109 -2.664220 4 C s
39 -1.622675 2 C s 9 -1.293026 1 C pz
14 -1.110345 1 C s 55 -0.985537 2 C dxz
156 0.990451 8 H s 146 -0.930282 7 H s
8 0.879354 1 C py 161 -0.871499 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.679992D+00
MO Center= 4.4D-01, -1.3D+00, -1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.294787 4 C s 105 5.576602 4 C s
43 -5.102909 2 C s 39 4.055663 2 C s
113 -2.923402 4 C dxx 116 -2.934207 4 C dyy
118 -2.912432 4 C dzz 35 2.469012 2 C s
14 2.288043 1 C s 119 -2.210602 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.785333D+00
MO Center= -3.8D-01, -4.2D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.763985 2 C s 35 4.685189 2 C s
6 3.849278 1 C s 105 -3.771474 4 C s
43 -2.730436 2 C s 10 2.701052 1 C s
47 -2.590549 2 C dxx 52 -2.562947 2 C dzz
50 -2.523848 2 C dyy 53 -2.416593 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.814088D+00
MO Center= -1.1D+00, -3.9D-01, -4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.249406 1 C s 6 5.318187 1 C s
39 -4.726302 2 C s 21 -2.751536 1 C dyy
23 -2.751332 1 C dzz 18 -2.687770 1 C dxx
105 2.516875 4 C s 35 -2.450705 2 C s
27 -2.371318 1 C dyy 29 -2.376035 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440759D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.008665 3 Cl s 63 4.802689 3 Cl s
61 -3.154086 3 Cl s 84 -2.576348 3 Cl dxx
87 -2.579661 3 Cl dyy 89 -2.577630 3 Cl dzz
90 -1.997880 3 Cl dxx 95 -1.992817 3 Cl dzz
93 -1.979846 3 Cl dyy 80 -1.506701 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613177D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.874735 3 Cl pz 67 2.850156 3 Cl pz
73 -2.049106 3 Cl pz 43 1.530036 2 C s
68 -1.446441 3 Cl px 65 -1.433991 3 Cl px
69 -1.265421 3 Cl py 66 -1.254495 3 Cl py
76 1.124540 3 Cl pz 71 1.029697 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617810D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.830092 3 Cl px 65 2.806900 3 Cl px
71 -2.021495 3 Cl px 69 -1.905613 3 Cl py
66 -1.890128 3 Cl py 72 1.363100 3 Cl py
74 1.113141 3 Cl px 109 -0.855733 4 C s
75 -0.760145 3 Cl py 43 0.636244 2 C s
Vector 180 Occ=0.000000D+00 E= 2.732643D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.684898 3 Cl py 69 2.678217 3 Cl py
43 -2.102715 2 C s 72 -2.102934 3 Cl py
67 1.894366 3 Cl pz 70 1.889467 3 Cl pz
39 1.613175 2 C s 75 1.585588 3 Cl py
73 -1.486263 3 Cl pz 65 1.414939 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462533D+01
MO Center= 4.9D-01, -1.4D+00, -1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.143832 4 C s 101 5.754024 4 C s
43 -4.912477 2 C s 97 -4.229667 4 C s
39 3.431980 2 C s 118 -2.571921 4 C dzz
116 -2.550047 4 C dyy 113 -2.533971 4 C dxx
14 2.506751 1 C s 124 -2.492748 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496798D+01
MO Center= -1.3D+00, -3.1D-01, -4.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.494176 1 C s 6 5.560500 1 C s
2 -4.183431 1 C s 39 3.914230 2 C s
18 -2.558862 1 C dxx 24 -2.562209 1 C dxx
21 -2.528443 1 C dyy 23 -2.534332 1 C dzz
27 -2.434349 1 C dyy 29 -2.374244 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537656D+01
MO Center= -2.0D-01, -3.9D-01, -4.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.503528 2 C s 10 -5.323553 1 C s
35 4.276622 2 C s 105 -4.071080 4 C s
31 -4.046047 2 C s 56 -3.051602 2 C dyy
53 -2.984411 2 C dxx 58 -2.997495 2 C dzz
52 -2.491536 2 C dzz 47 -2.456286 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214098D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978667 3 Cl s 61 -1.764273 3 Cl s
59 -1.555370 3 Cl s 64 1.151259 3 Cl s
63 1.090606 3 Cl s 62 0.779420 3 Cl s
84 -0.618559 3 Cl dxx 87 -0.619258 3 Cl dyy
89 -0.618783 3 Cl dzz 90 -0.453732 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026565D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061698D+01
MO Center= -3.9D-02, -2.8D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566572 2 C s 31 0.453185 2 C s
39 0.069032 2 C s 35 0.025856 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055800D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566425 4 C s 97 0.452720 4 C s
105 0.055309 4 C s 101 0.033483 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054690D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566347 1 C s 2 0.453592 1 C s
10 0.052650 1 C s 6 0.030918 1 C s
Vector 5 Occ=1.000000D+00 E=-9.799060D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615774 3 Cl s 61 0.498254 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025356 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.523582D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.904870 3 Cl py 67 0.720622 3 Cl pz
65 0.441454 3 Cl px 69 0.245299 3 Cl py
70 0.195348 3 Cl pz 68 0.119673 3 Cl px
72 0.033870 3 Cl py 73 0.026946 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.517542D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.155651 3 Cl px 67 -0.331244 3 Cl pz
68 0.313133 3 Cl px 66 -0.299945 3 Cl py
70 -0.089751 3 Cl pz 69 -0.081272 3 Cl py
71 0.041673 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.517477D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.951557 3 Cl pz 66 -0.790692 3 Cl py
70 0.257828 3 Cl pz 69 -0.214245 3 Cl py
65 0.067523 3 Cl px 73 0.034318 3 Cl pz
72 -0.028541 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.649230D-01
MO Center= 1.5D-01, 2.7D-01, -5.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.459376 3 Cl s 35 0.311470 2 C s
62 -0.269175 3 Cl s 64 0.156830 3 Cl s
6 0.145189 1 C s 61 -0.139917 3 Cl s
31 -0.107549 2 C s 101 0.105523 4 C s
80 0.099544 3 Cl s 105 0.076644 4 C s
Vector 10 Occ=1.000000D+00 E=-8.505358D-01
MO Center= -2.9D-01, 9.3D-02, -8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.453014 3 Cl s 6 -0.284085 1 C s
62 -0.264856 3 Cl s 35 -0.191184 2 C s
64 0.185905 3 Cl s 61 -0.137874 3 Cl s
101 -0.132032 4 C s 2 0.100968 1 C s
10 -0.085875 1 C s 80 0.085561 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.704974D-01
MO Center= -3.6D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.315897 4 C s 6 0.298118 1 C s
105 -0.172415 4 C s 35 -0.136195 2 C s
97 0.117703 4 C s 10 0.111025 1 C s
63 0.109308 3 Cl s 2 -0.104342 1 C s
36 -0.094923 2 C px 37 0.078764 2 C py
Vector 12 Occ=1.000000D+00 E=-6.573823D-01
MO Center= 3.3D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297796 2 C s 101 -0.239358 4 C s
63 -0.156006 3 Cl s 105 -0.142217 4 C s
6 -0.133840 1 C s 39 0.118664 2 C s
176 0.116220 10 H s 64 -0.104355 3 Cl s
175 0.102134 10 H s 31 -0.095348 2 C s
Vector 13 Occ=1.000000D+00 E=-5.426960D-01
MO Center= -4.3D-01, -3.5D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.207264 2 C pz 9 0.160092 1 C pz
42 0.144180 2 C pz 43 -0.142523 2 C s
34 0.134142 2 C pz 176 -0.125440 10 H s
75 -0.115018 3 Cl py 5 0.110223 1 C pz
156 0.102339 8 H s 175 -0.099703 10 H s
Vector 14 Occ=1.000000D+00 E=-5.340868D-01
MO Center= -3.4D-02, -6.8D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.167152 4 C px 136 0.166114 6 H s
75 -0.144225 3 Cl py 8 0.134081 1 C py
64 -0.132369 3 Cl s 98 0.123198 4 C px
126 -0.117336 5 H s 135 0.114032 6 H s
37 0.109374 2 C py 146 0.102757 7 H s
Vector 15 Occ=1.000000D+00 E=-5.062228D-01
MO Center= -4.9D-01, -7.9D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.170731 4 C py 126 -0.158688 5 H s
36 0.151476 2 C px 166 0.150635 9 H s
74 0.149695 3 Cl px 8 -0.148675 1 C py
7 -0.125182 1 C px 99 0.122240 4 C py
37 -0.118614 2 C py 125 -0.111832 5 H s
Vector 16 Occ=1.000000D+00 E=-4.520786D-01
MO Center= -7.2D-01, -4.8D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.186971 1 C pz 156 0.184655 8 H s
36 0.166869 2 C px 7 -0.153764 1 C px
13 0.137433 1 C pz 155 0.135487 8 H s
40 0.132760 2 C px 5 0.128384 1 C pz
76 -0.128182 3 Cl pz 43 0.116494 2 C s
Vector 17 Occ=1.000000D+00 E=-4.396235D-01
MO Center= -7.4D-01, -3.3D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202018 1 C py 146 0.196521 7 H s
12 0.159421 1 C py 37 -0.152948 2 C py
145 0.145476 7 H s 4 0.139042 1 C py
136 -0.128841 6 H s 102 -0.127725 4 C px
76 0.122412 3 Cl pz 103 0.106884 4 C py
Vector 18 Occ=1.000000D+00 E=-4.291716D-01
MO Center= -1.5D-01, -3.9D-02, -6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.283406 3 Cl py 76 0.198109 3 Cl pz
66 -0.181668 3 Cl py 64 0.141501 3 Cl s
78 0.136892 3 Cl py 72 0.135295 3 Cl py
38 -0.133089 2 C pz 166 -0.132595 9 H s
67 -0.127494 3 Cl pz 9 0.125560 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.606693D-01
MO Center= 4.6D-01, 8.3D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.460435 3 Cl px 77 0.324177 3 Cl px
65 -0.282565 3 Cl px 75 -0.258533 3 Cl py
71 0.215128 3 Cl px 78 -0.185127 3 Cl py
66 0.158389 3 Cl py 72 -0.120538 3 Cl py
7 0.088894 1 C px 76 0.086466 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.581273D-01
MO Center= 4.9D-01, 8.4D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.421608 3 Cl pz 79 0.295294 3 Cl pz
67 -0.258342 3 Cl pz 75 -0.239766 3 Cl py
74 -0.214324 3 Cl px 73 0.196803 3 Cl pz
78 -0.161030 3 Cl py 77 -0.147589 3 Cl px
66 0.146696 3 Cl py 176 0.137284 10 H s
Vector 21 Occ=0.000000D+00 E=-4.869933D-02
MO Center= 3.5D-01, -1.5D+00, 2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.121430 2 C s 80 -1.311624 3 Cl s
14 -0.850563 1 C s 46 0.632647 2 C pz
105 0.389568 4 C s 112 0.377848 4 C pz
39 -0.361605 2 C s 108 0.360752 4 C pz
82 0.317085 3 Cl py 45 0.314724 2 C py
Vector 22 Occ=0.000000D+00 E=-2.479817D-03
MO Center= -6.4D-01, -1.3D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.627163 1 C s 43 -2.958133 2 C s
109 2.246105 4 C s 178 -1.456457 10 H s
168 -1.425879 9 H s 46 -1.122560 2 C pz
80 1.097650 3 Cl s 128 -0.987701 5 H s
44 0.747786 2 C px 148 -0.678023 7 H s
Vector 23 Occ=0.000000D+00 E= 1.937454D-02
MO Center= -1.9D-01, -1.2D+00, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -2.315914 7 H s 109 -2.274435 4 C s
14 2.173831 1 C s 138 2.147505 6 H s
43 2.114953 2 C s 128 1.563483 5 H s
80 -1.376454 3 Cl s 178 -0.962828 10 H s
110 -0.771355 4 C px 168 -0.751352 9 H s
Vector 24 Occ=0.000000D+00 E= 2.027381D-02
MO Center= -6.8D-01, -8.4D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.042165 2 C s 14 -5.557551 1 C s
178 -3.353739 10 H s 168 1.739721 9 H s
128 1.591021 5 H s 138 -1.412981 6 H s
109 -1.394128 4 C s 46 -1.147592 2 C pz
158 1.064376 8 H s 110 1.023472 4 C px
Vector 25 Occ=0.000000D+00 E= 2.969965D-02
MO Center= -1.1D+00, -7.8D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.718712 2 C s 14 -2.993694 1 C s
138 2.836936 6 H s 158 2.465456 8 H s
128 -2.279920 5 H s 168 -1.965981 9 H s
148 1.857440 7 H s 109 -1.476312 4 C s
110 -1.369573 4 C px 178 -1.311836 10 H s
Vector 26 Occ=0.000000D+00 E= 4.077628D-02
MO Center= 1.0D-01, 4.8D-01, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.841337 2 C s 109 -4.597168 4 C s
80 -4.349666 3 Cl s 14 -2.483130 1 C s
158 -2.274453 8 H s 138 1.716838 6 H s
46 1.691097 2 C pz 148 1.652889 7 H s
82 1.490492 3 Cl py 168 1.191163 9 H s
Vector 27 Occ=0.000000D+00 E= 5.005494D-02
MO Center= -5.0D-01, -5.9D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.599442 2 C s 109 -7.551007 4 C s
148 4.224470 7 H s 158 -2.894774 8 H s
45 -2.552037 2 C py 128 2.460968 5 H s
80 2.301325 3 Cl s 14 -2.233142 1 C s
110 2.007613 4 C px 168 -1.830022 9 H s
Vector 28 Occ=0.000000D+00 E= 5.132202D-02
MO Center= -3.1D-01, -1.1D+00, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.600104 5 H s 138 -4.355461 6 H s
168 -4.266887 9 H s 14 3.438656 1 C s
110 2.636384 4 C px 148 2.215908 7 H s
43 -1.991630 2 C s 16 -1.663636 1 C py
15 1.097708 1 C px 178 1.085475 10 H s
Vector 29 Occ=0.000000D+00 E= 7.333906D-02
MO Center= -5.8D-01, -5.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.452619 2 C s 109 -9.740198 4 C s
14 -8.906845 1 C s 15 -3.849073 1 C px
46 3.593499 2 C pz 111 -3.377525 4 C py
178 3.157098 10 H s 45 -2.797926 2 C py
168 -2.404532 9 H s 158 2.163548 8 H s
Vector 30 Occ=0.000000D+00 E= 8.477800D-02
MO Center= -1.9D-01, -4.0D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.398969 2 C s 14 -4.420845 1 C s
45 -3.748070 2 C py 109 -3.702751 4 C s
111 -2.238512 4 C py 16 2.077755 1 C py
128 -1.815717 5 H s 158 1.693498 8 H s
80 1.417634 3 Cl s 17 -1.286617 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.854369D-02
MO Center= -1.6D-03, -7.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.868537 2 C s 109 -8.027233 4 C s
14 -3.930642 1 C s 80 -3.139184 3 Cl s
111 -2.486463 4 C py 158 2.380631 8 H s
46 2.242858 2 C pz 17 -2.006383 1 C pz
178 1.573772 10 H s 112 1.365259 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.071076D-01
MO Center= -4.0D-01, -8.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.823993 2 C s 109 -13.601362 4 C s
14 -13.432870 1 C s 44 -5.158429 2 C px
128 4.788598 5 H s 15 -4.019361 1 C px
45 -4.004234 2 C py 110 2.771603 4 C px
16 2.202434 1 C py 17 1.944199 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.114071D-01
MO Center= 4.2D-02, -4.9D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.482835 2 C s 80 -4.844163 3 Cl s
109 -4.445781 4 C s 14 -3.822150 1 C s
46 3.243417 2 C pz 168 3.078648 9 H s
111 -2.880938 4 C py 138 -2.880611 6 H s
158 -2.749328 8 H s 45 -2.502817 2 C py
Vector 34 Occ=0.000000D+00 E= 1.154685D-01
MO Center= -1.8D-01, 3.4D-02, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.798709 4 C s 14 -12.473337 1 C s
44 -7.654845 2 C px 15 -5.770517 1 C px
111 4.166900 4 C py 45 4.144972 2 C py
168 -3.405430 9 H s 43 3.068742 2 C s
128 2.174215 5 H s 81 1.650059 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.202663D-01
MO Center= 4.7D-01, 7.7D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.352086 4 C s 14 9.441108 1 C s
43 -8.227168 2 C s 44 7.070369 2 C px
45 -3.690910 2 C py 80 2.967044 3 Cl s
15 2.618711 1 C px 110 -1.866411 4 C px
39 1.727527 2 C s 82 -1.698784 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.264637D-01
MO Center= 5.7D-02, 4.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.458164 1 C s 109 -14.955770 4 C s
44 6.619448 2 C px 46 6.061109 2 C pz
45 -5.159768 2 C py 111 -4.435102 4 C py
15 4.384812 1 C px 17 -3.534678 1 C pz
158 3.261488 8 H s 16 2.970723 1 C py
Vector 37 Occ=0.000000D+00 E= 1.307852D-01
MO Center= -8.1D-02, -7.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.344644 2 C s 80 -11.214527 3 Cl s
46 6.438445 2 C pz 45 5.295159 2 C py
109 -3.962453 4 C s 14 -2.738624 1 C s
83 2.608509 3 Cl pz 17 -2.583671 1 C pz
44 2.373223 2 C px 112 -1.683412 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.358928D-01
MO Center= -6.8D-01, -3.2D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.380550 1 C s 44 6.628681 2 C px
109 -5.365113 4 C s 178 -4.974657 10 H s
46 -4.259709 2 C pz 43 3.302504 2 C s
111 -3.126849 4 C py 148 -2.127964 7 H s
158 -2.071552 8 H s 168 -1.843783 9 H s
Vector 39 Occ=0.000000D+00 E= 1.496423D-01
MO Center= -4.5D-01, -1.5D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.139542 1 C s 43 -8.149084 2 C s
109 -7.603558 4 C s 178 5.621778 10 H s
46 4.415572 2 C pz 44 4.072412 2 C px
168 -3.808895 9 H s 158 -3.233818 8 H s
80 -2.433364 3 Cl s 16 -2.211523 1 C py
Vector 40 Occ=0.000000D+00 E= 1.525839D-01
MO Center= -5.5D-01, 3.4D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.029315 2 C s 109 -14.926398 4 C s
80 -4.900641 3 Cl s 14 -4.596926 1 C s
178 -4.057093 10 H s 44 3.916499 2 C px
148 3.837331 7 H s 158 3.006503 8 H s
45 -2.758840 2 C py 168 -2.618735 9 H s
Vector 41 Occ=0.000000D+00 E= 1.581587D-01
MO Center= 4.9D-01, -7.3D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.712731 1 C s 43 -11.772606 2 C s
138 -8.422653 6 H s 110 7.280372 4 C px
15 6.992824 1 C px 148 5.568378 7 H s
17 4.210677 1 C pz 46 -3.941595 2 C pz
16 -3.459344 1 C py 80 3.067752 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.642504D-01
MO Center= 3.2D-01, -8.9D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.165215 2 C s 14 -16.719588 1 C s
109 -11.487126 4 C s 128 -8.773959 5 H s
111 -8.065824 4 C py 138 7.000277 6 H s
80 -5.070856 3 Cl s 110 -5.018509 4 C px
168 3.813723 9 H s 148 3.025853 7 H s
Vector 43 Occ=0.000000D+00 E= 1.807714D-01
MO Center= -5.3D-01, -1.5D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.975034 2 C s 109 -20.526978 4 C s
80 -8.874048 3 Cl s 110 6.722460 4 C px
128 6.203263 5 H s 14 -5.500123 1 C s
158 -5.407722 8 H s 148 4.222724 7 H s
17 3.711320 1 C pz 45 -3.276665 2 C py
Vector 44 Occ=0.000000D+00 E= 1.844287D-01
MO Center= -8.7D-01, -2.4D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.795582 2 C s 109 -21.501571 4 C s
14 -11.474309 1 C s 45 -7.865545 2 C py
80 6.966950 3 Cl s 168 -6.710526 9 H s
110 5.346760 4 C px 148 5.118850 7 H s
16 -4.516169 1 C py 46 3.565564 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.147448D-01
MO Center= -1.1D+00, -1.1D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.791241 2 C s 14 -9.288689 1 C s
109 -8.305532 4 C s 80 -5.336851 3 Cl s
105 -3.694642 4 C s 15 -3.316823 1 C px
127 2.378728 5 H s 158 -2.377011 8 H s
168 2.299207 9 H s 44 -2.064901 2 C px
Vector 46 Occ=0.000000D+00 E= 2.250913D-01
MO Center= -6.6D-01, -2.3D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.467241 2 C s 109 -25.995228 4 C s
14 -23.969576 1 C s 80 -10.836947 3 Cl s
46 9.232798 2 C pz 44 -5.456843 2 C px
15 -5.041795 1 C px 45 -4.999487 2 C py
110 4.145118 4 C px 178 4.101507 10 H s
Vector 47 Occ=0.000000D+00 E= 2.420358D-01
MO Center= -3.3D-01, -1.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.414263 3 Cl s 109 -10.353121 4 C s
45 -8.244019 2 C py 43 -7.935773 2 C s
14 5.841893 1 C s 46 -4.315456 2 C pz
111 -4.117899 4 C py 82 -3.802625 3 Cl py
105 3.769993 4 C s 64 -3.136617 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.571558D-01
MO Center= -2.0D-01, -3.7D-01, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.822969 2 C s 14 -9.435531 1 C s
80 -7.697447 3 Cl s 177 -4.135131 10 H s
110 2.902240 4 C px 15 -2.749794 1 C px
138 -2.421017 6 H s 39 -2.245402 2 C s
44 -2.028385 2 C px 42 -2.003292 2 C pz
Vector 49 Occ=0.000000D+00 E= 2.744355D-01
MO Center= 6.5D-02, -6.9D-01, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.512474 2 C s 14 -14.863901 1 C s
109 -8.971099 4 C s 110 -5.395034 4 C px
80 -5.077765 3 Cl s 10 -4.982360 1 C s
111 -4.689614 4 C py 44 4.406145 2 C px
138 4.115913 6 H s 128 -3.704741 5 H s
Vector 50 Occ=0.000000D+00 E= 2.996339D-01
MO Center= -8.8D-01, -4.4D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.033804 1 C s 109 -8.747117 4 C s
39 -7.063762 2 C s 10 6.436970 1 C s
157 -4.760687 8 H s 46 4.001500 2 C pz
147 -3.761313 7 H s 167 -3.630527 9 H s
105 3.447163 4 C s 111 -3.325443 4 C py
Vector 51 Occ=0.000000D+00 E= 3.101141D-01
MO Center= -2.0D-01, -8.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.511958 4 C s 110 -6.732796 4 C px
10 5.256641 1 C s 45 4.954597 2 C py
138 4.239571 6 H s 43 -4.143967 2 C s
127 -4.091505 5 H s 14 3.717862 1 C s
137 3.442607 6 H s 147 -3.313517 7 H s
Vector 52 Occ=0.000000D+00 E= 3.359205D-01
MO Center= -2.2D-01, -4.6D-01, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.771702 2 C s 109 -27.655584 4 C s
80 -15.722704 3 Cl s 177 -6.773698 10 H s
39 6.212023 2 C s 110 6.024852 4 C px
14 -5.585453 1 C s 105 -4.338117 4 C s
178 -4.322848 10 H s 157 -4.044886 8 H s
Vector 53 Occ=0.000000D+00 E= 4.132371D-01
MO Center= -7.1D-01, 5.7D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.475544 1 C s 105 -5.298148 4 C s
6 -2.668456 1 C s 167 -2.614639 9 H s
39 2.204423 2 C s 16 -2.003835 1 C py
109 1.571655 4 C s 27 -1.519765 1 C dyy
168 -1.527361 9 H s 29 -1.468365 1 C dzz
Vector 54 Occ=0.000000D+00 E= 4.253036D-01
MO Center= -9.1D-02, 5.5D-01, 7.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.805945 2 C s 14 -8.918509 1 C s
109 -7.598302 4 C s 64 3.760168 3 Cl s
80 -3.492773 3 Cl s 39 -3.243016 2 C s
10 -2.987797 1 C s 105 -2.816994 4 C s
82 1.897998 3 Cl py 78 -1.655769 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.356787D-01
MO Center= 2.0D-01, -2.0D-01, -5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.202811 2 C s 105 -9.565087 4 C s
109 -9.307832 4 C s 14 -5.690516 1 C s
46 4.464586 2 C pz 80 -4.243707 3 Cl s
45 -3.860226 2 C py 110 3.695514 4 C px
101 3.458401 4 C s 44 -3.068468 2 C px
Vector 56 Occ=0.000000D+00 E= 4.400377D-01
MO Center= -3.8D-01, -4.3D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.379278 4 C s 43 6.028054 2 C s
111 -4.773291 4 C py 128 -4.373450 5 H s
10 -4.234196 1 C s 110 -3.245458 4 C px
44 3.115563 2 C px 138 2.817813 6 H s
127 -2.347272 5 H s 137 2.346096 6 H s
Vector 57 Occ=0.000000D+00 E= 4.728090D-01
MO Center= -2.5D-01, 3.1D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.500285 4 C s 10 3.441065 1 C s
105 -2.961873 4 C s 46 -2.743901 2 C pz
43 2.628939 2 C s 14 2.294194 1 C s
158 -2.271347 8 H s 17 2.098666 1 C pz
177 -1.777467 10 H s 147 -1.596534 7 H s
Vector 58 Occ=0.000000D+00 E= 4.875019D-01
MO Center= 3.6D-01, 4.3D-02, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.831930 2 C s 14 -10.902175 1 C s
105 -8.899820 4 C s 39 7.160065 2 C s
80 -6.247240 3 Cl s 10 -5.592104 1 C s
109 3.396527 4 C s 44 -3.291054 2 C px
101 2.766069 4 C s 78 2.074443 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.914640D-01
MO Center= 1.9D-01, -1.1D-01, 2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.834625 4 C s 43 -14.644075 2 C s
45 3.994095 2 C py 105 -2.771293 4 C s
80 2.583801 3 Cl s 10 2.355002 1 C s
46 -2.360184 2 C pz 14 2.246207 1 C s
128 -2.100238 5 H s 78 -1.654828 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.991034D-01
MO Center= 2.5D-01, 8.6D-03, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.073923 2 C s 105 3.471146 4 C s
10 -3.368250 1 C s 109 -3.357632 4 C s
138 3.093356 6 H s 14 -2.532932 1 C s
110 -1.872958 4 C px 46 -1.822309 2 C pz
77 1.539041 3 Cl px 101 -1.522158 4 C s
Vector 61 Occ=0.000000D+00 E= 5.096139D-01
MO Center= 3.9D-02, -3.6D-02, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.760993 2 C s 43 -12.634912 2 C s
14 12.093260 1 C s 10 -9.585005 1 C s
109 4.922723 4 C s 46 -4.666231 2 C pz
105 -4.183476 4 C s 35 -3.700380 2 C s
44 3.636557 2 C px 6 2.564787 1 C s
Vector 62 Occ=0.000000D+00 E= 5.150059D-01
MO Center= -4.8D-01, 2.0D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.358832 1 C s 14 -7.400525 1 C s
109 6.079318 4 C s 46 -3.726945 2 C pz
44 -3.108930 2 C px 40 2.596270 2 C px
17 2.500368 1 C pz 6 -2.311175 1 C s
168 2.255489 9 H s 178 -1.415173 10 H s
Vector 63 Occ=0.000000D+00 E= 5.330491D-01
MO Center= 2.1D-01, -2.8D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.612505 2 C s 39 -5.528191 2 C s
41 2.594059 2 C py 80 -2.425514 3 Cl s
44 2.073147 2 C px 128 -2.075407 5 H s
110 -1.829586 4 C px 178 -1.803928 10 H s
107 1.786471 4 C py 16 1.765949 1 C py
Vector 64 Occ=0.000000D+00 E= 5.550470D-01
MO Center= -8.9D-02, -1.3D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.983012 2 C s 14 -8.691524 1 C s
39 -5.640321 2 C s 105 -5.540801 4 C s
109 -3.644365 4 C s 64 -3.523086 3 Cl s
10 -2.640244 1 C s 15 -2.249457 1 C px
158 1.904816 8 H s 137 1.866299 6 H s
Vector 65 Occ=0.000000D+00 E= 5.611736D-01
MO Center= 1.0D-01, -8.0D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.036458 2 C s 39 9.317225 2 C s
105 -8.318588 4 C s 80 -6.441572 3 Cl s
14 -5.706840 1 C s 109 -4.285849 4 C s
10 -3.967079 1 C s 177 -3.418074 10 H s
35 -2.709007 2 C s 101 2.535249 4 C s
Vector 66 Occ=0.000000D+00 E= 5.721124D-01
MO Center= -6.5D-01, -3.0D-01, 4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.149317 1 C s 43 -5.497971 2 C s
109 4.997062 4 C s 80 -4.580246 3 Cl s
64 3.814153 3 Cl s 14 3.547997 1 C s
110 -3.207193 4 C px 6 -3.050901 1 C s
105 -2.691879 4 C s 39 2.626870 2 C s
Vector 67 Occ=0.000000D+00 E= 5.815946D-01
MO Center= -4.6D-01, -7.6D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.634889 2 C s 39 7.112985 2 C s
10 -6.320379 1 C s 109 -5.047397 4 C s
80 -3.223105 3 Cl s 46 2.084328 2 C pz
148 -1.922312 7 H s 35 -1.894645 2 C s
177 -1.822666 10 H s 6 1.782023 1 C s
Vector 68 Occ=0.000000D+00 E= 5.884314D-01
MO Center= -8.3D-01, -4.9D-01, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.522948 2 C s 10 -4.385485 1 C s
105 -3.949948 4 C s 109 3.194391 4 C s
177 -2.593471 10 H s 12 -2.385366 1 C py
157 2.312092 8 H s 147 2.126818 7 H s
35 -1.778506 2 C s 13 -1.756338 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.005338D-01
MO Center= -8.4D-01, -7.8D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.754591 2 C s 109 -7.940950 4 C s
105 -4.305483 4 C s 39 4.004066 2 C s
14 -3.583902 1 C s 11 -3.205117 1 C px
168 2.796978 9 H s 80 -2.664642 3 Cl s
46 2.587627 2 C pz 111 -2.600096 4 C py
Vector 70 Occ=0.000000D+00 E= 6.048216D-01
MO Center= -4.9D-01, -4.1D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.120086 2 C s 10 -4.988157 1 C s
43 -3.814722 2 C s 44 3.173997 2 C px
109 2.533669 4 C s 11 -2.442887 1 C px
178 -2.316247 10 H s 105 2.296546 4 C s
157 2.222808 8 H s 40 -2.187829 2 C px
Vector 71 Occ=0.000000D+00 E= 6.121385D-01
MO Center= -3.9D-01, -7.3D-01, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.264464 2 C s 43 8.063308 2 C s
105 -5.694425 4 C s 14 -5.522028 1 C s
80 -3.757991 3 Cl s 177 -3.016403 10 H s
35 -2.667478 2 C s 10 -2.616374 1 C s
158 2.118658 8 H s 13 2.101433 1 C pz
Vector 72 Occ=0.000000D+00 E= 6.272665D-01
MO Center= 2.3D-01, -2.7D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.470087 2 C s 64 -5.924200 3 Cl s
10 4.336469 1 C s 109 -4.009412 4 C s
14 -3.619165 1 C s 80 2.856511 3 Cl s
39 2.593453 2 C s 177 -2.265896 10 H s
63 2.154970 3 Cl s 44 -1.737738 2 C px
Vector 73 Occ=0.000000D+00 E= 6.350247D-01
MO Center= 1.3D-01, -4.7D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.125095 2 C s 109 -9.205435 4 C s
64 -7.367548 3 Cl s 14 -5.889278 1 C s
39 5.245278 2 C s 177 -3.717945 10 H s
80 3.063518 3 Cl s 63 2.621036 3 Cl s
107 -2.422116 4 C py 127 -2.242461 5 H s
Vector 74 Occ=0.000000D+00 E= 6.515385D-01
MO Center= 1.1D-01, -1.2D+00, -6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.846596 2 C s 109 -10.878710 4 C s
39 7.523393 2 C s 110 5.210319 4 C px
137 -4.428018 6 H s 127 4.020645 5 H s
106 3.831371 4 C px 64 -3.648711 3 Cl s
45 -3.292368 2 C py 157 -2.589874 8 H s
Vector 75 Occ=0.000000D+00 E= 6.753921D-01
MO Center= -4.2D-02, -7.2D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.743527 1 C s 105 8.309242 4 C s
43 -7.691591 2 C s 39 -7.352635 2 C s
109 -6.758981 4 C s 80 6.148013 3 Cl s
64 -4.160187 3 Cl s 41 3.929693 2 C py
45 -3.863430 2 C py 107 3.524101 4 C py
Vector 76 Occ=0.000000D+00 E= 6.934268D-01
MO Center= -7.5D-01, -4.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.075999 1 C s 39 9.711800 2 C s
105 -8.075491 4 C s 10 5.275660 1 C s
80 -5.274661 3 Cl s 157 -4.542517 8 H s
147 -3.972781 7 H s 109 3.451688 4 C s
41 -3.154806 2 C py 107 -3.043722 4 C py
Vector 77 Occ=0.000000D+00 E= 7.337127D-01
MO Center= -3.1D-01, -3.0D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.112794 2 C s 109 -16.542091 4 C s
39 -15.716388 2 C s 80 -9.592191 3 Cl s
10 7.063677 1 C s 14 -6.894205 1 C s
35 4.981405 2 C s 177 -3.798169 10 H s
105 3.456282 4 C s 46 3.352338 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.446696D-01
MO Center= 2.3D-02, -4.2D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.933073 1 C s 14 -4.938481 1 C s
64 -4.420748 3 Cl s 40 4.135585 2 C px
80 3.651014 3 Cl s 11 2.858431 1 C px
6 -2.327122 1 C s 39 -2.245311 2 C s
110 -2.134762 4 C px 109 1.901734 4 C s
Vector 79 Occ=0.000000D+00 E= 7.780064D-01
MO Center= -8.3D-04, -2.2D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.714486 2 C s 105 -2.894510 4 C s
107 -2.512162 4 C py 106 -2.042689 4 C px
12 1.985050 1 C py 126 -1.741641 5 H s
128 1.705845 5 H s 40 1.642404 2 C px
109 1.553928 4 C s 111 1.546502 4 C py
Vector 80 Occ=0.000000D+00 E= 8.031972D-01
MO Center= -4.3D-01, 1.2D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.850437 2 C s 14 -11.675540 1 C s
39 -10.762365 2 C s 10 8.821156 1 C s
80 -4.222247 3 Cl s 11 2.964741 1 C px
35 2.753139 2 C s 64 2.736263 3 Cl s
15 -2.550664 1 C px 6 -2.328944 1 C s
Vector 81 Occ=0.000000D+00 E= 8.528583D-01
MO Center= -2.9D-01, -5.7D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.531949 2 C s 109 -7.617815 4 C s
39 -5.027029 2 C s 64 3.876777 3 Cl s
105 3.397825 4 C s 80 -3.195160 3 Cl s
14 -2.815614 1 C s 10 -2.233298 1 C s
40 -1.834682 2 C px 42 -1.772489 2 C pz
Vector 82 Occ=0.000000D+00 E= 8.827989D-01
MO Center= -1.1D-01, -1.8D-01, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.433488 2 C s 64 6.718207 3 Cl s
39 -5.759367 2 C s 80 -3.663795 3 Cl s
109 -3.672424 4 C s 63 -2.476040 3 Cl s
14 -1.921947 1 C s 106 -1.674058 4 C px
35 1.567210 2 C s 95 -1.535246 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.076494D-01
MO Center= -1.6D-01, -4.7D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.557099 2 C s 64 -3.546257 3 Cl s
109 -3.380996 4 C s 41 1.932586 2 C py
105 1.784385 4 C s 110 1.748848 4 C px
42 -1.554546 2 C pz 63 1.314950 3 Cl s
176 -1.251664 10 H s 79 1.076164 3 Cl pz
Vector 84 Occ=0.000000D+00 E= 9.417820D-01
MO Center= -1.8D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.043600 2 C s 40 -2.504076 2 C px
109 -2.462376 4 C s 106 2.033848 4 C px
80 -1.682803 3 Cl s 107 1.617863 4 C py
136 -1.442634 6 H s 138 1.152122 6 H s
46 1.108811 2 C pz 110 -1.098570 4 C px
Vector 85 Occ=0.000000D+00 E= 9.868249D-01
MO Center= -9.6D-02, -9.4D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.386256 2 C s 64 -2.649794 3 Cl s
10 -2.488591 1 C s 109 -2.252961 4 C s
14 1.534817 1 C s 43 -1.416446 2 C s
41 -1.301296 2 C py 80 1.122498 3 Cl s
101 -1.076192 4 C s 58 -1.043675 2 C dzz
Vector 86 Occ=0.000000D+00 E= 9.976586D-01
MO Center= -2.7D-01, -9.2D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.741899 2 C s 109 -3.815436 4 C s
39 2.826978 2 C s 80 -1.801397 3 Cl s
10 -1.791592 1 C s 40 -1.778258 2 C px
42 1.773392 2 C pz 11 -1.577318 1 C px
64 -1.421807 3 Cl s 46 1.340320 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.046704D+00
MO Center= -4.0D-01, -3.8D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.019802 1 C s 64 -3.294201 3 Cl s
43 -2.257188 2 C s 6 -2.124036 1 C s
42 1.536107 2 C pz 105 1.480624 4 C s
39 -1.348616 2 C s 41 1.328021 2 C py
40 -1.301091 2 C px 27 -1.280021 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.054626D+00
MO Center= -5.4D-02, -7.8D-01, -7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.758725 2 C s 64 -4.795972 3 Cl s
42 4.670826 2 C pz 35 -2.226430 2 C s
13 -2.038300 1 C pz 10 -1.919555 1 C s
107 -1.815533 4 C py 176 1.810723 10 H s
128 1.648698 5 H s 58 -1.446049 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.095826D+00
MO Center= -8.0D-01, -3.0D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.222892 2 C s 105 -5.327509 4 C s
109 -4.930293 4 C s 14 -3.305414 1 C s
80 -2.922252 3 Cl s 46 2.796947 2 C pz
12 -1.933968 1 C py 39 1.870115 2 C s
101 1.838994 4 C s 107 -1.595152 4 C py
Vector 90 Occ=0.000000D+00 E= 1.127977D+00
MO Center= -4.0D-01, -8.4D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.916474 1 C s 43 -5.356149 2 C s
64 3.856992 3 Cl s 40 -2.178941 2 C px
44 1.976876 2 C px 63 -1.281030 3 Cl s
15 1.230429 1 C px 177 1.186013 10 H s
123 -1.140565 4 C dyz 39 -1.099187 2 C s
Vector 91 Occ=0.000000D+00 E= 1.153709D+00
MO Center= -4.7D-01, -5.4D-01, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.315261 2 C s 41 5.025074 2 C py
109 -4.275609 4 C s 42 -2.998525 2 C pz
105 2.972060 4 C s 12 -2.593939 1 C py
39 -2.183513 2 C s 64 -2.067570 3 Cl s
45 -1.818761 2 C py 13 1.708440 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.167351D+00
MO Center= -6.7D-01, -7.0D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.727651 4 C s 13 3.452585 1 C pz
39 -2.981343 2 C s 101 -2.931156 4 C s
42 -2.490907 2 C pz 119 -2.240662 4 C dxx
124 -1.907002 4 C dzz 156 -1.818680 8 H s
109 -1.809528 4 C s 17 -1.544784 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.193782D+00
MO Center= -1.0D+00, -3.4D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.014536 2 C s 39 7.781122 2 C s
10 -6.877086 1 C s 105 -5.126530 4 C s
109 -4.347522 4 C s 14 -3.850344 1 C s
64 -3.813956 3 Cl s 80 -2.932865 3 Cl s
6 2.802878 1 C s 46 2.776275 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.227748D+00
MO Center= -6.5D-01, -6.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.864989 1 C s 41 -2.575280 2 C py
109 2.536353 4 C s 43 -2.386460 2 C s
14 2.078771 1 C s 12 2.026729 1 C py
105 -1.931379 4 C s 6 -1.537950 1 C s
29 -1.515663 1 C dzz 11 1.425027 1 C px
Vector 95 Occ=0.000000D+00 E= 1.252312D+00
MO Center= -2.6D-01, -7.5D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.344442 2 C s 105 -9.732426 4 C s
14 -5.262682 1 C s 109 -5.091565 4 C s
10 4.863549 1 C s 101 4.729090 4 C s
124 3.293397 4 C dzz 119 3.024111 4 C dxx
122 2.722269 4 C dyy 107 -2.523051 4 C py
Vector 96 Occ=0.000000D+00 E= 1.259006D+00
MO Center= -2.4D-01, -6.8D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.905969 3 Cl s 176 -1.925031 10 H s
42 -1.776995 2 C pz 10 -1.668701 1 C s
107 -1.443538 4 C py 46 1.309386 2 C pz
58 1.264975 2 C dzz 35 1.237864 2 C s
101 -1.201657 4 C s 13 -1.190570 1 C pz
Vector 97 Occ=0.000000D+00 E= 1.293948D+00
MO Center= -7.5D-01, -6.9D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.153111 2 C s 10 -10.565507 1 C s
109 -7.566314 4 C s 14 -5.007710 1 C s
11 -4.344419 1 C px 80 -3.916855 3 Cl s
105 -3.629073 4 C s 39 3.514651 2 C s
27 2.941014 1 C dyy 6 2.820950 1 C s
Vector 98 Occ=0.000000D+00 E= 1.303938D+00
MO Center= -2.5D-01, -7.2D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.990560 2 C s 105 -4.140236 4 C s
109 3.011506 4 C s 40 2.545668 2 C px
107 -2.483766 4 C py 64 -2.387469 3 Cl s
110 -2.203574 4 C px 35 -1.942473 2 C s
43 -1.924848 2 C s 11 1.880514 1 C px
Vector 99 Occ=0.000000D+00 E= 1.326780D+00
MO Center= -6.4D-01, -6.7D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.859295 4 C s 39 -7.825481 2 C s
109 -6.328332 4 C s 41 4.199442 2 C py
10 -3.739644 1 C s 107 2.853581 4 C py
45 -2.480573 2 C py 106 -2.335504 4 C px
12 1.719288 1 C py 29 1.658601 1 C dzz
Vector 100 Occ=0.000000D+00 E= 1.357214D+00
MO Center= -6.5D-01, -3.9D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.757711 2 C s 40 -5.291308 2 C px
6 -3.294075 1 C s 24 -3.038477 1 C dxx
44 2.504473 2 C px 58 -2.302693 2 C dzz
27 -2.243642 1 C dyy 14 1.971393 1 C s
176 1.679788 10 H s 35 -1.586789 2 C s
Vector 101 Occ=0.000000D+00 E= 1.377233D+00
MO Center= -5.1D-01, -4.8D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.137799 2 C s 43 -2.991045 2 C s
119 -2.360543 4 C dxx 64 -2.258895 3 Cl s
136 2.059143 6 H s 146 1.936023 7 H s
28 1.879660 1 C dyz 24 -1.734264 1 C dxx
57 -1.719775 2 C dyz 6 -1.709714 1 C s
Vector 102 Occ=0.000000D+00 E= 1.399805D+00
MO Center= -4.8D-01, -6.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.269150 1 C s 35 -2.254406 2 C s
10 -2.220383 1 C s 53 -2.078682 2 C dxx
11 1.964945 1 C px 105 -1.875331 4 C s
43 -1.854678 2 C s 101 1.809065 4 C s
123 -1.687888 4 C dyz 122 1.652973 4 C dyy
Vector 103 Occ=0.000000D+00 E= 1.431470D+00
MO Center= -3.0D-01, -9.7D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.729915 2 C s 10 -5.824351 1 C s
43 3.598397 2 C s 105 -3.329703 4 C s
101 3.136805 4 C s 122 2.844931 4 C dyy
120 -2.433419 4 C dxy 109 2.314991 4 C s
56 -2.296979 2 C dyy 80 -2.303354 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.464373D+00
MO Center= -4.7D-01, -3.9D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.510918 2 C s 105 -3.096089 4 C s
57 2.141133 2 C dyz 35 -2.036084 2 C s
56 -1.930166 2 C dyy 43 1.802223 2 C s
147 1.773724 7 H s 41 -1.642285 2 C py
6 -1.452499 1 C s 40 -1.422137 2 C px
Vector 105 Occ=0.000000D+00 E= 1.472614D+00
MO Center= -4.3D-01, -5.5D-01, -5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.606853 2 C s 10 -7.347893 1 C s
39 5.910778 2 C s 109 -4.608879 4 C s
29 3.952053 1 C dzz 6 3.649305 1 C s
177 -2.909479 10 H s 14 -2.745276 1 C s
24 2.686483 1 C dxx 80 -2.526403 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.486885D+00
MO Center= -1.3D+00, -4.3D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.201420 8 H s 14 -3.795840 1 C s
10 3.468581 1 C s 13 -2.989859 1 C pz
43 2.883295 2 C s 176 -2.673196 10 H s
29 -2.575302 1 C dzz 157 2.340381 8 H s
164 -2.334748 8 H pz 42 -1.997595 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.510152D+00
MO Center= -8.0D-02, -1.0D+00, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.503002 2 C s 39 9.228517 2 C s
10 -6.618961 1 C s 35 -3.747602 2 C s
14 3.411041 1 C s 126 3.165970 5 H s
56 -3.023079 2 C dyy 58 -3.035079 2 C dzz
6 2.981286 1 C s 120 -2.768009 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.527978D+00
MO Center= -5.5D-01, -7.4D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.969060 1 C s 14 -5.785038 1 C s
43 5.113248 2 C s 105 -3.936484 4 C s
39 3.771021 2 C s 166 3.722982 9 H s
6 -3.487502 1 C s 27 -2.779527 1 C dyy
29 -2.540416 1 C dzz 12 2.031547 1 C py
Vector 109 Occ=0.000000D+00 E= 1.545641D+00
MO Center= -2.9D-01, -9.4D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.574064 1 C s 39 -3.625215 2 C s
105 3.547837 4 C s 166 3.123737 9 H s
6 -2.581233 1 C s 25 -2.579441 1 C dxy
27 -2.258992 1 C dyy 54 -2.002958 2 C dxy
24 -1.929227 1 C dxx 107 -1.915974 4 C py
Vector 110 Occ=0.000000D+00 E= 1.564019D+00
MO Center= 1.8D-01, -6.6D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.134467 2 C s 105 9.494863 4 C s
109 -8.979249 4 C s 122 -4.241371 4 C dyy
39 -4.017162 2 C s 35 3.415992 2 C s
176 -3.391706 10 H s 58 3.248460 2 C dzz
126 2.791627 5 H s 101 -2.698459 4 C s
Vector 111 Occ=0.000000D+00 E= 1.598445D+00
MO Center= -3.3D-01, -6.7D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.849206 2 C s 109 -7.087407 4 C s
39 -5.296288 2 C s 14 -4.719936 1 C s
80 -4.011214 3 Cl s 35 3.734946 2 C s
105 -3.725450 4 C s 176 -3.423526 10 H s
10 2.989640 1 C s 58 2.975538 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.620255D+00
MO Center= -3.8D-01, -6.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.099325 2 C s 10 -8.038091 1 C s
43 -5.753268 2 C s 56 -3.612111 2 C dyy
35 -3.470533 2 C s 109 3.329749 4 C s
58 -3.302962 2 C dzz 105 -3.252176 4 C s
54 -2.441559 2 C dxy 53 -2.372771 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.636573D+00
MO Center= -1.3D+00, -3.7D-01, -5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.537369 2 C s 14 7.886947 1 C s
105 -6.159528 4 C s 35 -3.616044 2 C s
43 -3.435824 2 C s 10 3.231056 1 C s
58 -2.931774 2 C dzz 11 -2.898466 1 C px
55 2.846614 2 C dxz 147 -2.628208 7 H s
Vector 114 Occ=0.000000D+00 E= 1.698954D+00
MO Center= -7.9D-01, -7.8D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.340726 2 C s 14 5.878905 1 C s
6 5.708802 1 C s 10 -5.018168 1 C s
27 4.187700 1 C dyy 146 -3.971196 7 H s
109 -3.840426 4 C s 136 3.193017 6 H s
29 3.130830 1 C dzz 64 -3.001197 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.774211D+00
MO Center= -1.1D-01, -7.3D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.332554 3 Cl s 101 -4.309541 4 C s
136 4.158625 6 H s 126 4.047478 5 H s
119 -3.720947 4 C dxx 39 -2.987359 2 C s
122 -2.967861 4 C dyy 53 2.790046 2 C dxx
120 -2.690023 4 C dxy 55 2.309542 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.807582D+00
MO Center= 5.5D-01, 9.0D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.527884 3 Cl s 80 -6.755485 3 Cl s
39 -5.816194 2 C s 95 -4.925950 3 Cl dzz
90 -4.848517 3 Cl dxx 93 -4.826061 3 Cl dyy
43 3.846951 2 C s 35 2.452425 2 C s
58 1.834863 2 C dzz 63 -1.828708 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.357119D+00
MO Center= 4.2D-01, 9.3D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.099510 1 C s 39 1.962214 2 C s
74 1.942958 3 Cl px 71 -1.735406 3 Cl px
10 -1.265402 1 C s 77 -1.157677 3 Cl px
109 -1.049077 4 C s 44 0.785193 2 C px
65 0.676186 3 Cl px 35 -0.653364 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369853D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.730388 2 C s 109 -2.407744 4 C s
76 1.751860 3 Cl pz 73 -1.567214 3 Cl pz
75 -1.336957 3 Cl py 39 -1.201777 2 C s
72 1.186996 3 Cl py 79 -1.064937 3 Cl pz
80 -1.043167 3 Cl s 78 0.803151 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448779D+00
MO Center= 5.1D-01, 9.0D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.558249 2 C s 39 3.141579 2 C s
14 -2.351120 1 C s 10 -2.045644 1 C s
109 -1.763723 4 C s 105 -1.403776 4 C s
46 1.077424 2 C pz 85 0.922569 3 Cl dxy
6 0.788702 1 C s 64 -0.683060 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.473414D+00
MO Center= 5.3D-01, 9.1D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.308517 2 C s 105 -2.373220 4 C s
80 -1.810713 3 Cl s 109 -1.337182 4 C s
10 1.171244 1 C s 41 -1.062810 2 C py
39 1.012808 2 C s 86 -0.999921 3 Cl dxz
46 0.947378 2 C pz 88 0.805915 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.512106D+00
MO Center= 5.3D-01, 8.7D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.926962 2 C s 14 -2.047123 1 C s
80 -1.953082 3 Cl s 75 -1.634310 3 Cl py
42 -1.414788 2 C pz 72 1.173132 3 Cl py
76 -1.070207 3 Cl pz 86 1.016910 3 Cl dxz
10 -0.917602 1 C s 45 0.900916 2 C py
Vector 122 Occ=0.000000D+00 E= 2.540622D+00
MO Center= 8.0D-02, 7.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.339368 8 H s 40 -1.306854 2 C px
39 1.228492 2 C s 10 -1.097225 1 C s
14 1.060417 1 C s 85 0.940885 3 Cl dxy
88 -0.890413 3 Cl dyz 80 -0.824432 3 Cl s
91 -0.820021 3 Cl dxy 42 0.798510 2 C pz
Vector 123 Occ=0.000000D+00 E= 2.591645D+00
MO Center= 5.1D-01, 7.9D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.358541 2 C s 105 -1.421630 4 C s
41 -1.119327 2 C py 95 1.040169 3 Cl dzz
42 1.031166 2 C pz 64 -1.013180 3 Cl s
14 0.989292 1 C s 56 -0.845336 2 C dyy
110 0.838924 4 C px 89 -0.792373 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.668666D+00
MO Center= -9.7D-01, -1.2D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.826552 2 C s 39 -3.632710 2 C s
109 -3.170302 4 C s 14 -2.999826 1 C s
146 -2.685733 7 H s 176 2.509167 10 H s
13 -1.988521 1 C pz 166 -1.856803 9 H s
156 1.767947 8 H s 6 1.428416 1 C s
Vector 125 Occ=0.000000D+00 E= 2.746172D+00
MO Center= -1.4D-01, -6.9D-01, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.337794 4 C s 43 -4.415113 2 C s
136 3.440808 6 H s 64 3.379058 3 Cl s
166 -2.820252 9 H s 101 -1.867540 4 C s
126 1.590740 5 H s 45 1.475033 2 C py
119 -1.421528 4 C dxx 122 -1.266235 4 C dyy
Vector 126 Occ=0.000000D+00 E= 2.748863D+00
MO Center= 1.1D-02, 6.8D-02, -6.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.943523 3 Cl s 43 3.707747 2 C s
39 3.197696 2 C s 14 -1.960594 1 C s
126 -1.945487 5 H s 146 1.477915 7 H s
109 -1.466447 4 C s 42 1.452177 2 C pz
41 1.322381 2 C py 94 -1.297082 3 Cl dyz
Vector 127 Occ=0.000000D+00 E= 2.807975D+00
MO Center= 5.6D-02, -8.1D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.344367 3 Cl s 126 -3.744024 5 H s
101 2.346758 4 C s 136 -2.068472 6 H s
109 -1.597498 4 C s 119 1.515552 4 C dxx
122 1.381989 4 C dyy 39 -1.353808 2 C s
146 1.211689 7 H s 133 -1.195319 5 H py
Vector 128 Occ=0.000000D+00 E= 2.859618D+00
MO Center= -3.3D-03, -7.8D-01, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.945493 2 C s 14 -2.746374 1 C s
176 2.684849 10 H s 39 -2.436505 2 C s
10 2.206057 1 C s 156 -2.119072 8 H s
146 -1.561066 7 H s 64 1.034732 3 Cl s
104 0.998019 4 C pz 109 -0.918603 4 C s
Vector 129 Occ=0.000000D+00 E= 2.888685D+00
MO Center= 8.1D-02, -1.0D+00, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.101910 6 H s 126 -2.853474 5 H s
106 -2.639530 4 C px 146 -2.427967 7 H s
110 1.946115 4 C px 43 1.756596 2 C s
14 -1.553277 1 C s 109 -1.532060 4 C s
138 -1.472111 6 H s 12 1.383087 1 C py
Vector 130 Occ=0.000000D+00 E= 2.963370D+00
MO Center= -4.2D-01, -6.3D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.574763 1 C s 43 -3.344065 2 C s
166 2.772172 9 H s 136 2.226063 6 H s
176 1.911979 10 H s 10 -1.870640 1 C s
101 -1.579548 4 C s 126 1.484488 5 H s
122 -1.344298 4 C dyy 109 1.254766 4 C s
Vector 131 Occ=0.000000D+00 E= 2.994427D+00
MO Center= -5.4D-02, -7.2D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.173501 10 H s 156 -2.456367 8 H s
43 2.187967 2 C s 35 -1.452241 2 C s
14 -1.387537 1 C s 53 -1.195145 2 C dxx
101 1.156967 4 C s 136 -1.154644 6 H s
6 1.105262 1 C s 178 -1.087926 10 H s
Vector 132 Occ=0.000000D+00 E= 3.043050D+00
MO Center= -5.2D-01, -6.5D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.851032 1 C s 156 -2.853205 8 H s
166 -2.271176 9 H s 14 -1.349867 1 C s
6 1.198677 1 C s 126 1.114056 5 H s
105 -1.081383 4 C s 146 -1.052440 7 H s
164 1.007630 8 H pz 24 0.950695 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.158940D+00
MO Center= -5.6D-01, -5.9D-01, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.555996 7 H s 10 -1.874849 1 C s
136 1.578760 6 H s 12 -1.118566 1 C py
105 -1.053829 4 C s 80 -0.918204 3 Cl s
101 -0.727525 4 C s 25 0.716253 1 C dxy
145 -0.680514 7 H s 126 0.660176 5 H s
Vector 134 Occ=0.000000D+00 E= 3.213731D+00
MO Center= -1.4D+00, -4.6D-01, -3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.235284 2 C s 156 1.967904 8 H s
166 -1.870357 9 H s 13 -1.395007 1 C pz
26 1.268490 1 C dxz 109 -1.181200 4 C s
39 -1.002924 2 C s 17 0.962356 1 C pz
28 0.912946 1 C dyz 146 -0.917187 7 H s
Vector 135 Occ=0.000000D+00 E= 3.243578D+00
MO Center= -6.0D-01, -4.7D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.700241 9 H s 126 1.649565 5 H s
109 -1.292871 4 C s 25 -0.981006 1 C dxy
103 0.981118 4 C py 122 -0.906269 4 C dyy
10 -0.899046 1 C s 19 0.818769 1 C dxy
146 -0.818571 7 H s 12 0.763375 1 C py
Vector 136 Occ=0.000000D+00 E= 3.289108D+00
MO Center= 2.9D-02, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.786363 2 C s 109 -2.329262 4 C s
64 -1.001242 3 Cl s 10 0.896465 1 C s
146 -0.867093 7 H s 115 -0.825039 4 C dxz
123 0.822583 4 C dyz 107 -0.798106 4 C py
156 -0.789556 8 H s 42 0.783837 2 C pz
Vector 137 Occ=0.000000D+00 E= 3.361848D+00
MO Center= 2.2D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.621084 2 C s 10 -3.080670 1 C s
109 -2.594286 4 C s 14 -1.855584 1 C s
120 1.635035 4 C dxy 39 1.451689 2 C s
40 -1.412014 2 C px 127 1.142471 5 H s
41 -1.059817 2 C py 176 1.060714 10 H s
Vector 138 Occ=0.000000D+00 E= 3.420594D+00
MO Center= -4.0D-01, -7.0D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.883353 1 C s 43 -2.220189 2 C s
11 2.025618 1 C px 40 2.009439 2 C px
109 1.546169 4 C s 24 1.254003 1 C dxx
53 -1.256736 2 C dxx 39 -1.152756 2 C s
64 -1.102429 3 Cl s 156 -1.087057 8 H s
Vector 139 Occ=0.000000D+00 E= 3.437323D+00
MO Center= 2.7D-01, -1.2D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.107634 2 C s 42 -1.821910 2 C pz
105 -1.645804 4 C s 176 -1.392263 10 H s
14 -1.187796 1 C s 177 -1.083305 10 H s
115 1.042425 4 C dxz 121 -1.023038 4 C dxz
64 0.968208 3 Cl s 117 -0.935563 4 C dyz
Vector 140 Occ=0.000000D+00 E= 3.454307D+00
MO Center= -1.3D-02, -5.9D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.575481 2 C s 105 -3.320187 4 C s
176 2.821002 10 H s 42 2.445384 2 C pz
57 2.011326 2 C dyz 38 1.961595 2 C pz
101 1.861607 4 C s 10 -1.753282 1 C s
58 -1.635129 2 C dzz 35 -1.579059 2 C s
Vector 141 Occ=0.000000D+00 E= 3.485899D+00
MO Center= -7.3D-01, -4.7D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.133911 1 C s 39 -3.073325 2 C s
40 2.645121 2 C px 11 2.188378 1 C px
43 1.799568 2 C s 136 -1.724887 6 H s
126 -1.675975 5 H s 14 -1.546253 1 C s
7 1.351353 1 C px 119 1.255884 4 C dxx
Vector 142 Occ=0.000000D+00 E= 3.492776D+00
MO Center= -3.9D-01, -7.1D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.685114 4 C s 10 3.594935 1 C s
109 2.982413 4 C s 6 -2.829393 1 C s
41 -2.613800 2 C py 43 -2.362013 2 C s
146 2.114051 7 H s 11 1.982578 1 C px
27 -1.903941 1 C dyy 29 -1.855649 1 C dzz
Vector 143 Occ=0.000000D+00 E= 3.523912D+00
MO Center= -7.6D-01, -7.5D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.073228 2 C s 14 -1.527133 1 C s
28 -1.248843 1 C dyz 105 -1.235202 4 C s
26 1.227343 1 C dxz 41 -1.194512 2 C py
25 1.027846 1 C dxy 22 0.943241 1 C dyz
55 0.939036 2 C dxz 80 -0.878425 3 Cl s
Vector 144 Occ=0.000000D+00 E= 3.561398D+00
MO Center= -8.7D-01, -5.7D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.553321 2 C s 39 -2.270801 2 C s
109 -2.241030 4 C s 10 1.564815 1 C s
42 -1.484529 2 C pz 12 -1.469966 1 C py
41 1.419795 2 C py 26 1.297266 1 C dxz
166 -1.157691 9 H s 105 1.093269 4 C s
Vector 145 Occ=0.000000D+00 E= 3.565745D+00
MO Center= -7.4D-01, -3.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.110987 2 C s 13 2.013995 1 C pz
40 -1.714907 2 C px 156 -1.662482 8 H s
109 -1.606920 4 C s 42 -1.567603 2 C pz
166 1.381391 9 H s 80 -1.359034 3 Cl s
9 1.226253 1 C pz 57 -1.153744 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.615697D+00
MO Center= -2.7D-01, -5.4D-01, -3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.734132 4 C s 146 -1.483794 7 H s
54 1.425409 2 C dxy 6 1.384571 1 C s
14 -1.295654 1 C s 166 -1.259150 9 H s
41 -1.219542 2 C py 9 -1.209352 1 C pz
55 -1.201755 2 C dxz 56 1.086202 2 C dyy
Vector 147 Occ=0.000000D+00 E= 3.621060D+00
MO Center= -1.9D-01, -5.1D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.531988 2 C s 166 -2.694882 9 H s
14 -2.477363 1 C s 6 2.447464 1 C s
176 -2.347459 10 H s 27 1.749854 1 C dyy
146 -1.634559 7 H s 58 1.522014 2 C dzz
55 1.364954 2 C dxz 26 1.274247 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.672979D+00
MO Center= -6.1D-01, -4.8D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.590640 4 C s 146 -2.401008 7 H s
43 -2.262994 2 C s 39 2.139896 2 C s
156 2.044119 8 H s 105 -2.004100 4 C s
54 -1.831505 2 C dxy 126 1.697310 5 H s
9 -1.680554 1 C pz 8 1.545357 1 C py
Vector 149 Occ=0.000000D+00 E= 3.679857D+00
MO Center= -5.6D-01, -4.4D-01, -4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.501684 8 H s 39 -2.920705 2 C s
105 2.483800 4 C s 54 2.066398 2 C dxy
29 -2.001558 1 C dzz 9 -1.839849 1 C pz
107 1.787533 4 C py 6 -1.691083 1 C s
40 -1.515215 2 C px 41 1.512813 2 C py
Vector 150 Occ=0.000000D+00 E= 3.732344D+00
MO Center= -7.8D-01, -4.5D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.445843 2 C s 166 3.232731 9 H s
28 -2.885513 1 C dyz 8 2.173976 1 C py
146 -2.134268 7 H s 57 1.947800 2 C dyz
12 1.881816 1 C py 126 1.500042 5 H s
14 -1.407282 1 C s 103 1.342584 4 C py
Vector 151 Occ=0.000000D+00 E= 3.799278D+00
MO Center= -6.6D-02, -7.7D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.898199 2 C s 126 -3.671766 5 H s
109 -3.153097 4 C s 176 -3.132575 10 H s
120 2.886558 4 C dxy 101 2.851276 4 C s
55 -2.652183 2 C dxz 58 2.403215 2 C dzz
35 2.364026 2 C s 39 -2.318264 2 C s
Vector 152 Occ=0.000000D+00 E= 3.817521D+00
MO Center= -1.6D+00, -4.5D-01, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.588391 6 H s 146 -1.268289 7 H s
119 -1.260432 4 C dxx 39 0.966651 2 C s
8 0.908801 1 C py 156 -0.913103 8 H s
28 -0.881270 1 C dyz 101 -0.776027 4 C s
109 0.762377 4 C s 126 0.717060 5 H s
Vector 153 Occ=0.000000D+00 E= 3.850986D+00
MO Center= -2.7D-01, -1.1D+00, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.582360 2 C s 136 -4.271019 6 H s
109 -3.734203 4 C s 119 3.050188 4 C dxx
102 2.513395 4 C px 39 -2.068872 2 C s
121 1.961666 4 C dxz 101 1.791413 4 C s
146 1.642966 7 H s 58 1.536196 2 C dzz
Vector 154 Occ=0.000000D+00 E= 3.933049D+00
MO Center= -7.9D-01, -6.4D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.311187 2 C s 14 -4.493660 1 C s
105 -1.537075 4 C s 176 -1.500484 10 H s
11 1.203584 1 C px 177 -1.068602 10 H s
55 -1.044493 2 C dxz 15 -1.038239 1 C px
40 0.978984 2 C px 7 0.943015 1 C px
Vector 155 Occ=0.000000D+00 E= 3.954954D+00
MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.974054 2 C s 109 -1.923634 4 C s
39 1.477283 2 C s 14 -1.034128 1 C s
10 -0.950032 1 C s 106 0.720512 4 C px
127 0.675922 5 H s 40 -0.669529 2 C px
105 -0.645773 4 C s 25 -0.603027 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.991847D+00
MO Center= 3.0D-01, -1.8D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.955666 2 C s 105 1.016307 4 C s
131 -0.877001 5 H pz 109 -0.782313 4 C s
134 0.750009 5 H pz 80 -0.700330 3 Cl s
108 -0.679078 4 C pz 120 -0.658976 4 C dxy
11 -0.646937 1 C px 141 -0.548941 6 H pz
Vector 157 Occ=0.000000D+00 E= 4.022900D+00
MO Center= 8.7D-01, -1.7D+00, 8.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.601986 1 C s 80 -1.089848 3 Cl s
43 1.066466 2 C s 109 -0.976513 4 C s
141 -0.841434 6 H pz 121 -0.792357 4 C dxz
115 0.785658 4 C dxz 144 0.749885 6 H pz
44 0.644812 2 C px 64 0.561357 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.052311D+00
MO Center= -9.9D-01, -4.2D-01, -5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.621826 1 C s 43 -2.420261 2 C s
146 -1.456923 7 H s 105 1.400595 4 C s
39 -1.165839 2 C s 11 -1.082332 1 C px
6 0.979011 1 C s 126 0.862613 5 H s
7 -0.825904 1 C px 101 -0.820822 4 C s
Vector 159 Occ=0.000000D+00 E= 4.067694D+00
MO Center= -1.1D+00, -5.9D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.643658 2 C s 105 -1.140052 4 C s
109 -1.075243 4 C s 120 1.055976 4 C dxy
46 1.033652 2 C pz 64 -1.031112 3 Cl s
126 -0.946869 5 H s 80 -0.854893 3 Cl s
55 -0.837471 2 C dxz 42 0.788352 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.098281D+00
MO Center= -2.6D-01, -4.2D-01, -5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.582272 2 C s 105 -2.547583 4 C s
41 -1.902928 2 C py 14 1.483592 1 C s
35 -1.156836 2 C s 107 -1.043772 4 C py
58 -0.931014 2 C dzz 176 0.923224 10 H s
136 0.854005 6 H s 11 -0.757792 1 C px
Vector 161 Occ=0.000000D+00 E= 4.122530D+00
MO Center= -8.2D-01, -4.6D-01, -6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.150520 2 C pz 64 -0.911871 3 Cl s
107 -0.901724 4 C py 136 -0.852822 6 H s
166 0.775804 9 H s 119 0.767817 4 C dxx
40 0.708960 2 C px 9 0.661100 1 C pz
102 0.663617 4 C px 27 -0.601610 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.132639D+00
MO Center= -6.6D-01, -1.9D-01, -9.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.265248 1 C pz 182 -0.994944 10 H px
40 0.947777 2 C px 10 0.898180 1 C s
179 0.856607 10 H px 157 -0.799590 8 H s
151 0.586273 7 H pz 154 -0.575382 7 H pz
102 0.543056 4 C px 176 0.538966 10 H s
Vector 163 Occ=0.000000D+00 E= 4.144983D+00
MO Center= -6.8D-01, -7.6D-01, -6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.577055 2 C py 101 0.817156 4 C s
14 0.790334 1 C s 12 -0.777209 1 C py
183 -0.730847 10 H py 180 0.631183 10 H py
109 -0.585263 4 C s 103 0.557228 4 C py
54 0.546873 2 C dxy 122 0.538424 4 C dyy
Vector 164 Occ=0.000000D+00 E= 4.203613D+00
MO Center= -4.7D-01, -1.0D+00, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.020619 2 C s 105 -1.403945 4 C s
14 -1.193007 1 C s 107 -1.084106 4 C py
106 1.061475 4 C px 10 -1.044438 1 C s
12 0.980577 1 C py 43 0.875746 2 C s
40 -0.837965 2 C px 101 0.714361 4 C s
Vector 165 Occ=0.000000D+00 E= 4.250481D+00
MO Center= -5.3D-01, -8.3D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.768304 2 C s 39 4.360632 2 C s
105 -3.340779 4 C s 80 -2.336053 3 Cl s
109 -1.625124 4 C s 10 -1.511486 1 C s
11 -1.394565 1 C px 103 1.226902 4 C py
126 1.210658 5 H s 177 -1.156684 10 H s
Vector 166 Occ=0.000000D+00 E= 4.297050D+00
MO Center= -1.5D+00, -4.6D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.879304 2 C s 10 2.184636 1 C s
109 -1.742779 4 C s 14 1.620391 1 C s
136 1.326790 6 H s 39 1.277425 2 C s
64 -1.236366 3 Cl s 40 -1.174374 2 C px
146 -1.177757 7 H s 156 -1.174219 8 H s
Vector 167 Occ=0.000000D+00 E= 4.564825D+00
MO Center= -1.7D-01, -6.3D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.164455 3 Cl s 63 2.763592 3 Cl s
43 2.314373 2 C s 80 -2.104790 3 Cl s
14 1.867158 1 C s 93 -1.713777 3 Cl dyy
105 1.707662 4 C s 95 -1.650830 3 Cl dzz
90 -1.622796 3 Cl dxx 126 -1.465390 5 H s
Vector 168 Occ=0.000000D+00 E= 4.600674D+00
MO Center= 4.0D-01, 7.7D-01, 3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.551300 3 Cl s 63 6.323399 3 Cl s
90 -4.051355 3 Cl dxx 95 -3.998414 3 Cl dzz
93 -3.948448 3 Cl dyy 62 -3.436574 3 Cl s
87 -3.011583 3 Cl dyy 89 -3.002091 3 Cl dzz
84 -2.982759 3 Cl dxx 80 -2.811639 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.824091D+00
MO Center= -2.4D-01, -8.9D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.489335 2 C px 7 1.249814 1 C px
105 -1.126284 4 C s 43 -1.034429 2 C s
39 1.003249 2 C s 6 0.986607 1 C s
40 0.938399 2 C px 24 0.926203 1 C dxx
103 -0.876046 4 C py 14 0.854168 1 C s
Vector 170 Occ=0.000000D+00 E= 4.920541D+00
MO Center= 4.5D-02, -6.6D-01, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.854761 2 C s 14 -1.995727 1 C s
109 -1.888739 4 C s 101 -1.254274 4 C s
119 -1.045532 4 C dxx 37 -1.028370 2 C py
56 1.025164 2 C dyy 80 -0.997856 3 Cl s
103 -0.999902 4 C py 122 -0.995246 4 C dyy
Vector 171 Occ=0.000000D+00 E= 4.999967D+00
MO Center= 4.8D-01, -1.6D+00, -7.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.163641 4 C px 110 -1.157446 4 C px
137 1.155681 6 H s 127 -1.010913 5 H s
139 0.909690 6 H px 64 0.688460 3 Cl s
116 -0.630336 4 C dyy 138 0.631693 6 H s
114 -0.607246 4 C dxy 113 0.601050 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.034173D+00
MO Center= -1.4D+00, -6.3D-01, -6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.383818 1 C py 166 1.177804 9 H s
22 -1.069046 1 C dyz 146 -0.997396 7 H s
43 -0.979630 2 C s 54 0.875294 2 C dxy
19 -0.827290 1 C dxy 80 0.820182 3 Cl s
28 -0.677963 1 C dyz 170 0.668246 9 H py
Vector 173 Occ=0.000000D+00 E= 5.053040D+00
MO Center= -1.6D+00, -1.8D-01, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.529757 2 C s 109 -2.710368 4 C s
39 -1.632896 2 C s 9 -1.324290 1 C pz
14 -1.176202 1 C s 156 1.016342 8 H s
55 -0.992699 2 C dxz 161 -0.884761 8 H pz
126 -0.866218 5 H s 146 -0.844437 7 H s
Vector 174 Occ=0.000000D+00 E= 8.728115D+00
MO Center= 2.4D-01, -8.8D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.149309 2 C s 43 -5.514412 2 C s
101 5.008469 4 C s 35 4.248992 2 C s
105 3.457534 4 C s 50 -2.398297 2 C dyy
14 2.382117 1 C s 47 -2.368017 2 C dxx
52 -2.377329 2 C dzz 56 -2.322968 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796844D+00
MO Center= -1.0D+00, -4.7D-01, -4.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.688612 1 C s 6 5.650172 1 C s
39 3.964663 2 C s 105 -3.541428 4 C s
18 -2.685712 1 C dxx 21 -2.677108 1 C dyy
23 -2.684572 1 C dzz 35 2.566722 2 C s
101 -2.156622 4 C s 27 -2.123380 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.830342D+00
MO Center= -2.8D-01, -7.9D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.671154 2 C s 10 -5.132991 1 C s
105 -5.150290 4 C s 101 -3.945789 4 C s
6 -3.356102 1 C s 35 3.076967 2 C s
113 2.016471 4 C dxx 118 2.017384 4 C dzz
116 1.979344 4 C dyy 21 1.810199 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440783D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.007608 3 Cl s 63 4.802700 3 Cl s
61 -3.154071 3 Cl s 84 -2.576234 3 Cl dxx
87 -2.579617 3 Cl dyy 89 -2.577543 3 Cl dzz
90 -1.997493 3 Cl dxx 95 -1.992395 3 Cl dzz
93 -1.979449 3 Cl dyy 80 -1.507612 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613221D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.876015 3 Cl pz 67 2.851425 3 Cl pz
73 -2.050034 3 Cl pz 43 1.529398 2 C s
68 -1.441427 3 Cl px 65 -1.429014 3 Cl px
69 -1.268224 3 Cl py 66 -1.257266 3 Cl py
76 1.125101 3 Cl pz 71 1.026092 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617884D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.833189 3 Cl px 65 2.809977 3 Cl px
71 -2.023745 3 Cl px 69 -1.902232 3 Cl py
66 -1.886755 3 Cl py 72 1.360573 3 Cl py
74 1.114470 3 Cl px 109 -0.854183 4 C s
75 -0.758533 3 Cl py 43 0.632132 2 C s
Vector 180 Occ=0.000000D+00 E= 2.732840D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.685948 3 Cl py 69 2.679285 3 Cl py
43 -2.102172 2 C s 72 -2.103636 3 Cl py
67 1.893648 3 Cl pz 70 1.888746 3 Cl pz
39 1.612804 2 C s 75 1.585880 3 Cl py
73 -1.485725 3 Cl pz 65 1.413861 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.468887D+01
MO Center= 4.7D-01, -1.4D+00, -1.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.946079 4 C s 101 5.727649 4 C s
43 -5.047088 2 C s 97 -4.165719 4 C s
39 3.890087 2 C s 14 2.557575 1 C s
118 -2.536028 4 C dzz 116 -2.517535 4 C dyy
113 -2.500194 4 C dxx 124 -2.439999 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497112D+01
MO Center= -1.3D+00, -3.3D-01, -4.5D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.520077 1 C s 6 5.538074 1 C s
2 -4.176674 1 C s 39 3.757814 2 C s
18 -2.553294 1 C dxx 24 -2.562433 1 C dxx
105 -2.556979 4 C s 21 -2.524172 1 C dyy
23 -2.530979 1 C dzz 27 -2.443083 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.537761D+01
MO Center= -1.9D-01, -4.1D-01, -4.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.393801 2 C s 10 -5.295693 1 C s
105 -4.289667 4 C s 35 4.231079 2 C s
31 -4.003267 2 C s 56 -3.010111 2 C dyy
58 -2.967196 2 C dzz 53 -2.950158 2 C dxx
52 -2.465060 2 C dzz 47 -2.429536 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214103D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978667 3 Cl s 61 -1.764269 3 Cl s
59 -1.555370 3 Cl s 64 1.151232 3 Cl s
63 1.090600 3 Cl s 62 0.779421 3 Cl s
84 -0.618554 3 Cl dxx 87 -0.619254 3 Cl dyy
89 -0.618779 3 Cl dzz 90 -0.453723 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.834 0.835 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.977 0.989 0.993 0.991 0.992 0.993 0.996 0.995 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.893 0.987 0.746 0.734 0.974 0.964 0.713 0.700 0.987 0.938
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.837 0.746 0.906 0.860 0.933 0.751 0.847 0.492 0.781 0.744
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.550 0.954 0.939 0.964 0.990 0.975 0.979 0.974 0.990 0.899
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.918 0.969 0.991 0.993 0.961 0.962 0.983 0.971 0.971 0.975
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.857 0.928 0.902 0.783 0.798 0.818 0.800 0.895 0.911 0.941
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.954 0.946 0.951 0.957 0.953 0.957 0.978 0.982 0.995 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.994 0.994 0.985 0.944 0.935 0.996 0.985 0.998 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 0.989 0.989 0.999 0.991 0.865 0.866 0.997 0.992 0.993 0.985
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.984 0.995 0.996 0.945 0.933 0.988 0.976 0.920 0.912 0.962
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.954 0.989 0.997 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.974 0.980 0.993 0.965 0.987 0.993
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.979 0.997 0.982 0.914 0.805 0.803 0.957 0.912 0.955 0.774
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 141 143 144 145 146 147 148 149 150
overlap 0.606 0.702 0.951 0.969 0.997 0.989 0.984 0.849 0.856 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.993 0.986 0.985 0.976 0.979 0.895 0.913 0.994 0.983 0.939
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.928 0.966 0.977 0.945 0.959 0.997 0.977 0.988 0.960 0.947
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.948 0.963 0.995 0.929 0.882 0.893 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7551 (Exact = 0.7500)
center of mass
--------------
x = 0.11300940 y = 0.16386104 z = 0.07768759
moments of inertia (a.u.)
------------------
361.519735221755 -58.226309857912 -78.315962047030
-58.226309857912 281.294679234780 -87.355702343842
-78.315962047030 -87.355702343842 501.695957041055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.348005 -0.709281 0.212489 0.148786
1 0 1 0 -0.621898 0.735958 -1.991193 0.633337
1 0 0 1 -0.526207 -0.146282 -0.200849 -0.179076
2 2 0 0 -23.982687 -77.690560 -75.798637 129.506510
2 1 1 0 -0.410821 -12.362983 -15.080311 27.032473
2 1 0 1 0.304656 -21.396956 -21.920894 43.622507
2 0 2 0 -24.530644 -98.535158 -89.301691 163.306205
2 0 1 1 0.090275 -22.141717 -22.246734 44.478725
2 0 0 2 -24.585675 -35.145877 -32.697299 43.257500
Line search:
step= 1.00 grad=-2.4D-04 hess= 6.7D-05 energy= -578.045300 mode=downhill
new step= 1.79 predicted energy= -578.045342
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.56073538 -0.28418541 -0.45875709
2 C 6.0000 -0.04039592 -0.28935563 -0.50343807
3 Cl 17.0000 0.60540728 1.06947075 0.52163009
4 C 6.0000 0.55289013 -1.56940283 -0.06088330
5 H 1.0000 0.02866230 -2.48619067 -0.29005723
6 H 1.0000 1.57435906 -1.61060948 0.28512285
7 H 1.0000 -1.95634101 0.67497254 -0.78851740
8 H 1.0000 -1.90380986 -0.47996982 0.55784379
9 H 1.0000 -1.93392281 -1.06927950 -1.11913533
10 H 1.0000 0.29583206 -0.03522923 -1.51244391
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.5527980149
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2026854549 0.5991063287 -0.2606811578
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 676.6
Time prior to 1st pass: 676.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0453174664 -7.35D+02 8.51D-05 3.87D-05 699.0
8.28D-05 3.63D-05
d= 0,ls=0.0,diis 2 -578.0453412535 -2.38D-05 2.18D-05 2.51D-06 721.5
1.96D-05 2.52D-06
d= 0,ls=0.0,diis 3 -578.0453422971 -1.04D-06 7.19D-06 1.89D-06 744.0
7.58D-06 1.74D-06
d= 0,ls=0.0,diis 4 -578.0453432283 -9.31D-07 3.14D-06 6.53D-08 766.5
2.48D-06 8.16D-08
Total DFT energy = -578.045343228312
One electron energy = -1103.519335479196
Coulomb energy = 415.585785881871
Exchange-Corr. energy = -46.664591645929
Nuclear repulsion energy = 156.552798014942
Numeric. integr. density = 40.999996649857
Total iterative time = 89.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026563D+02
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061683D+01
MO Center= -4.0D-02, -2.9D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453202 2 C s
39 0.068917 2 C s 35 0.025923 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056564D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566441 4 C s 97 0.453584 4 C s
105 0.051435 4 C s 101 0.030749 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054816D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566370 1 C s 2 0.453584 1 C s
10 0.052549 1 C s 6 0.030795 1 C s
Vector 5 Occ=1.000000D+00 E=-9.798616D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615764 3 Cl s 61 0.498302 3 Cl s
60 -0.327496 3 Cl s 59 -0.121965 3 Cl s
64 0.025161 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.523782D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.938487 3 Cl py 67 0.691542 3 Cl pz
65 0.417320 3 Cl px 69 0.254418 3 Cl py
70 0.187470 3 Cl pz 68 0.113135 3 Cl px
72 0.034972 3 Cl py 73 0.025844 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.517107D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.782665 3 Cl py 65 0.734892 3 Cl px
67 0.618555 3 Cl pz 69 -0.212069 3 Cl py
68 0.199124 3 Cl px 70 0.167601 3 Cl pz
72 -0.028176 3 Cl py 71 0.026522 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.517044D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.905949 3 Cl px 67 -0.820781 3 Cl pz
68 0.245473 3 Cl px 70 -0.222393 3 Cl pz
66 0.201981 3 Cl py 69 0.054730 3 Cl py
71 0.032672 3 Cl px 73 -0.029622 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.694880D-01
MO Center= 1.5D-01, 1.7D-01, -3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.439489 3 Cl s 35 0.309019 2 C s
62 -0.257588 3 Cl s 64 0.148698 3 Cl s
101 0.147579 4 C s 6 0.140841 1 C s
61 -0.133692 3 Cl s 31 -0.108287 2 C s
80 0.097947 3 Cl s 105 0.091995 4 C s
Vector 10 Occ=1.000000D+00 E=-8.575851D-01
MO Center= -3.1D-02, 4.0D-02, -5.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.477133 3 Cl s 62 -0.279214 3 Cl s
6 -0.230160 1 C s 101 -0.208029 4 C s
64 0.194733 3 Cl s 35 -0.171079 2 C s
61 -0.145379 3 Cl s 105 -0.101604 4 C s
80 0.089873 3 Cl s 2 0.082206 1 C s
Vector 11 Occ=1.000000D+00 E=-7.937923D-01
MO Center= -4.8D-01, -8.5D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.345734 4 C s 6 0.329248 1 C s
105 -0.176361 4 C s 10 0.124574 1 C s
97 0.120850 4 C s 2 -0.116132 1 C s
36 -0.096391 2 C px 96 0.078126 4 C s
1 -0.075797 1 C s 135 -0.069259 6 H s
Vector 12 Occ=1.000000D+00 E=-6.719781D-01
MO Center= -7.4D-02, -5.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.333633 2 C s 101 -0.211198 4 C s
63 -0.172973 3 Cl s 6 -0.161551 1 C s
176 0.122617 10 H s 105 -0.119343 4 C s
175 0.111018 10 H s 64 -0.108255 3 Cl s
31 -0.102817 2 C s 62 0.102705 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.518619D-01
MO Center= -3.0D-01, -4.3D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.284364 2 C s 38 -0.200423 2 C pz
109 -0.152330 4 C s 42 -0.144850 2 C pz
9 -0.138437 1 C pz 34 -0.130316 2 C pz
176 0.126863 10 H s 102 0.115844 4 C px
103 -0.109671 4 C py 175 0.101745 10 H s
Vector 14 Occ=1.000000D+00 E=-5.425732D-01
MO Center= 1.0D-01, -8.2D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.183193 4 C px 136 0.151035 6 H s
75 -0.149679 3 Cl py 126 -0.132748 5 H s
98 0.128514 4 C px 64 -0.126598 3 Cl s
135 0.109645 6 H s 8 0.106392 1 C py
106 0.106021 4 C px 63 -0.104018 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.117648D-01
MO Center= -5.2D-01, -7.0D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.180991 4 C py 8 -0.155091 1 C py
166 0.155457 9 H s 74 0.153285 3 Cl px
36 0.138173 2 C px 37 -0.134857 2 C py
126 -0.133029 5 H s 99 0.123850 4 C py
7 -0.119332 1 C px 165 0.111823 9 H s
Vector 16 Occ=1.000000D+00 E=-4.569099D-01
MO Center= -8.3D-01, -5.1D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.195882 1 C pz 156 0.188584 8 H s
36 0.170956 2 C px 7 -0.158730 1 C px
13 0.145267 1 C pz 155 0.138186 8 H s
5 0.134226 1 C pz 40 0.132004 2 C px
43 0.115737 2 C s 32 0.110122 2 C px
Vector 17 Occ=1.000000D+00 E=-4.450539D-01
MO Center= -8.8D-01, -3.0D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209084 1 C py 146 0.201235 7 H s
12 0.167069 1 C py 145 0.150452 7 H s
4 0.143787 1 C py 37 -0.137027 2 C py
102 -0.125354 4 C px 103 0.114515 4 C py
76 0.110656 3 Cl pz 136 -0.110260 6 H s
Vector 18 Occ=1.000000D+00 E=-4.324467D-01
MO Center= -1.5D-01, -2.9D-02, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.285075 3 Cl py 76 0.207388 3 Cl pz
66 -0.182518 3 Cl py 64 0.143272 3 Cl s
72 0.136303 3 Cl py 78 0.136661 3 Cl py
67 -0.133079 3 Cl pz 166 -0.133326 9 H s
9 0.120820 1 C pz 38 -0.117473 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.630135D-01
MO Center= 4.7D-01, 8.2D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.470683 3 Cl px 77 0.327900 3 Cl px
65 -0.289357 3 Cl px 75 -0.235758 3 Cl py
71 0.220252 3 Cl px 78 -0.173785 3 Cl py
66 0.144727 3 Cl py 72 -0.110519 3 Cl py
138 0.093133 6 H s 43 -0.089036 2 C s
Vector 20 Occ=1.000000D+00 E=-3.604108D-01
MO Center= 5.2D-01, 8.6D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.426628 3 Cl pz 79 0.297523 3 Cl pz
67 -0.261529 3 Cl pz 75 -0.255377 3 Cl py
74 -0.204497 3 Cl px 73 0.199195 3 Cl pz
43 -0.196354 2 C s 78 -0.173546 3 Cl py
66 0.156902 3 Cl py 77 -0.139725 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.835729D-01
MO Center= 4.6D-01, -1.3D+00, -8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.385340 4 C pz 104 0.355652 4 C pz
100 0.234284 4 C pz 106 -0.176955 4 C px
102 -0.149043 4 C px 177 0.145452 10 H s
176 0.143218 10 H s 105 0.119999 4 C s
75 0.118835 3 Cl py 43 -0.108163 2 C s
Vector 22 Occ=0.000000D+00 E=-4.172535D-03
MO Center= -8.3D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.190106 1 C s 109 4.073569 4 C s
43 -3.522859 2 C s 178 -1.779352 10 H s
128 -1.673865 5 H s 168 -1.278574 9 H s
46 -1.251289 2 C pz 80 0.937348 3 Cl s
44 0.871655 2 C px 148 -0.862558 7 H s
Vector 23 Occ=0.000000D+00 E= 1.513475D-02
MO Center= -2.3D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.634265 2 C s 109 -3.939887 4 C s
178 -3.476888 10 H s 128 2.606851 5 H s
14 -2.282820 1 C s 80 -1.434669 3 Cl s
148 -1.199777 7 H s 158 1.161465 8 H s
138 0.935658 6 H s 15 -0.721833 1 C px
Vector 24 Occ=0.000000D+00 E= 1.645797D-02
MO Center= -2.9D-01, -9.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.069808 1 C s 109 -2.751353 4 C s
138 2.744653 6 H s 43 -2.530349 2 C s
178 2.268330 10 H s 148 -1.878526 7 H s
168 -1.674322 9 H s 46 1.243556 2 C pz
158 -1.220352 8 H s 110 -1.004378 4 C px
Vector 25 Occ=0.000000D+00 E= 2.511928D-02
MO Center= -6.1D-01, -1.1D+00, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.627918 6 H s 128 -2.868729 5 H s
43 2.501539 2 C s 158 2.512220 8 H s
14 -2.206132 1 C s 168 -1.956434 9 H s
110 -1.913591 4 C px 148 1.606382 7 H s
109 -1.399993 4 C s 111 -1.163485 4 C py
Vector 26 Occ=0.000000D+00 E= 4.199313D-02
MO Center= -6.0D-01, 3.3D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.160261 2 C s 80 -4.910764 3 Cl s
158 -3.319712 8 H s 109 -3.010001 4 C s
14 -2.978542 1 C s 168 1.965048 9 H s
148 1.930287 7 H s 46 1.862039 2 C pz
82 1.509628 3 Cl py 138 1.457876 6 H s
Vector 27 Occ=0.000000D+00 E= 4.660545D-02
MO Center= -1.1D+00, -1.0D+00, -7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.360285 4 C s 128 -5.197718 5 H s
43 -5.124884 2 C s 168 4.695526 9 H s
148 -4.625222 7 H s 138 3.756634 6 H s
110 -3.443389 4 C px 16 2.362584 1 C py
45 1.866875 2 C py 112 -1.368189 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.707121D-02
MO Center= 1.5D-01, 4.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.083765 2 C s 109 -4.962268 4 C s
14 -3.499305 1 C s 158 -2.653184 8 H s
80 2.344532 3 Cl s 178 -2.050342 10 H s
45 -2.039837 2 C py 138 1.991624 6 H s
148 1.955112 7 H s 111 -1.430086 4 C py
Vector 29 Occ=0.000000D+00 E= 7.213166D-02
MO Center= -6.3D-01, -5.2D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.626364 2 C s 109 -11.285105 4 C s
14 -10.280699 1 C s 46 4.410377 2 C pz
15 -4.238354 1 C px 111 -3.537968 4 C py
178 3.518468 10 H s 45 -3.029185 2 C py
44 -2.390587 2 C px 168 -2.331560 9 H s
Vector 30 Occ=0.000000D+00 E= 8.699094D-02
MO Center= -3.1D-01, -5.3D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.245267 4 C s 43 7.823864 2 C s
45 -4.188759 2 C py 111 -3.269026 4 C py
158 2.455119 8 H s 14 -1.996919 1 C s
17 -1.878267 1 C pz 16 1.774701 1 C py
128 -1.655354 5 H s 80 1.427134 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.328987D-02
MO Center= -4.0D-01, -5.2D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.417348 2 C py 16 -2.021300 1 C py
80 -1.736283 3 Cl s 17 -1.440748 1 C pz
168 -1.381955 9 H s 43 1.109859 2 C s
158 1.107811 8 H s 111 -1.054074 4 C py
112 0.975333 4 C pz 44 0.949921 2 C px
Vector 32 Occ=0.000000D+00 E= 1.080009D-01
MO Center= 2.4D-01, 3.4D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.275653 2 C s 14 -15.451196 1 C s
109 -11.640262 4 C s 15 -5.077909 1 C px
80 -4.305033 3 Cl s 44 -4.233313 2 C px
110 2.991770 4 C px 45 -2.767724 2 C py
128 2.669048 5 H s 82 2.327538 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.146048D-01
MO Center= 2.4D-01, -4.2D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.851837 4 C s 14 -10.439156 1 C s
44 -7.656227 2 C px 111 5.040776 4 C py
15 -4.603714 1 C px 43 -4.484113 2 C s
45 4.385060 2 C py 168 -3.540746 9 H s
128 3.257956 5 H s 46 -2.015523 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.206791D-01
MO Center= 3.9D-01, -2.5D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.025962 1 C s 44 7.589983 2 C px
109 -6.880824 4 C s 45 -3.229116 2 C py
158 -2.820404 8 H s 43 -2.570346 2 C s
46 -2.451056 2 C pz 111 -2.291879 4 C py
110 -2.149297 4 C px 112 1.999733 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.251180D-01
MO Center= 2.3D-02, 2.2D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.607978 1 C s 109 -12.132410 4 C s
44 8.138288 2 C px 46 5.861235 2 C pz
111 -4.797183 4 C py 15 4.201762 1 C px
17 -4.102800 1 C pz 80 -4.081385 3 Cl s
43 3.818853 2 C s 158 3.429596 8 H s
Vector 36 Occ=0.000000D+00 E= 1.314961D-01
MO Center= -1.3D+00, -1.3D+00, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.800050 1 C s 46 -4.971696 2 C pz
109 4.563493 4 C s 80 4.162162 3 Cl s
158 -3.351383 8 H s 168 -2.896258 9 H s
178 -2.554425 10 H s 128 -1.773485 5 H s
17 1.758261 1 C pz 105 -1.581883 4 C s
Vector 37 Occ=0.000000D+00 E= 1.320078D-01
MO Center= 1.5D-01, 1.8D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.026408 2 C s 80 -10.388376 3 Cl s
45 6.472209 2 C py 46 4.389570 2 C pz
83 3.186472 3 Cl pz 44 2.822264 2 C px
16 -2.203190 1 C py 17 -1.761032 1 C pz
111 -1.682667 4 C py 82 1.577830 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.478341D-01
MO Center= -6.3D-01, 2.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.793330 2 C s 148 -4.378090 7 H s
109 -4.177597 4 C s 16 3.097207 1 C py
138 2.271415 6 H s 168 2.216104 9 H s
14 2.066668 1 C s 45 2.023262 2 C py
178 -1.851322 10 H s 46 -1.564648 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.521337D-01
MO Center= -6.0D-01, -2.4D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.626576 2 C s 14 23.817122 1 C s
178 6.559455 10 H s 15 4.268198 1 C px
158 -3.455562 8 H s 44 3.165818 2 C px
46 2.306175 2 C pz 80 2.158442 3 Cl s
138 -1.581046 6 H s 109 1.484909 4 C s
Vector 40 Occ=0.000000D+00 E= 1.553092D-01
MO Center= 4.0D-01, -7.3D-01, -1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.286336 6 H s 14 5.827766 1 C s
110 -5.018979 4 C px 168 -4.419405 9 H s
17 -4.378948 1 C pz 148 -3.948039 7 H s
109 -3.768496 4 C s 44 3.207875 2 C px
80 -2.868880 3 Cl s 111 2.745709 4 C py
Vector 41 Occ=0.000000D+00 E= 1.599467D-01
MO Center= -1.4D-01, -4.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.685327 4 C s 43 -14.340102 2 C s
14 -14.001451 1 C s 44 -6.734484 2 C px
15 -5.541539 1 C px 148 -4.872842 7 H s
110 -4.829617 4 C px 80 4.772631 3 Cl s
111 4.054816 4 C py 178 3.592331 10 H s
Vector 42 Occ=0.000000D+00 E= 1.674959D-01
MO Center= 8.7D-01, -1.2D+00, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.289048 2 C s 14 -15.153361 1 C s
109 -10.911664 4 C s 138 8.263085 6 H s
128 -8.180935 5 H s 111 -7.091485 4 C py
110 -6.105192 4 C px 80 -4.336076 3 Cl s
46 3.763113 2 C pz 15 -2.790461 1 C px
Vector 43 Occ=0.000000D+00 E= 1.820326D-01
MO Center= -5.7D-01, -1.4D+00, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.204014 2 C s 109 -9.370925 4 C s
110 4.936222 4 C px 158 -4.866609 8 H s
128 4.508142 5 H s 80 -4.249295 3 Cl s
148 4.010179 7 H s 17 2.994842 1 C pz
138 -2.978125 6 H s 45 -2.329636 2 C py
Vector 44 Occ=0.000000D+00 E= 1.893672D-01
MO Center= -9.0D-01, -4.5D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -23.180732 4 C s 43 21.185188 2 C s
14 -7.959330 1 C s 45 -7.501104 2 C py
168 -6.703952 9 H s 80 5.772386 3 Cl s
110 5.172938 4 C px 148 4.508614 7 H s
128 4.063318 5 H s 16 -3.924664 1 C py
Vector 45 Occ=0.000000D+00 E= 2.106803D-01
MO Center= -1.2D+00, -1.0D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.366205 2 C s 109 -10.980147 4 C s
14 -10.116095 1 C s 80 -6.908562 3 Cl s
15 -3.374744 1 C px 105 -3.142341 4 C s
158 -2.453947 8 H s 127 2.350229 5 H s
46 2.236237 2 C pz 44 -2.160387 2 C px
Vector 46 Occ=0.000000D+00 E= 2.243336D-01
MO Center= -5.1D-01, -4.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.237316 2 C s 109 -29.293894 4 C s
14 -24.093290 1 C s 46 9.812519 2 C pz
80 -9.164819 3 Cl s 45 -6.235074 2 C py
44 -5.266233 2 C px 15 -5.002866 1 C px
178 4.642648 10 H s 110 4.130845 4 C px
Vector 47 Occ=0.000000D+00 E= 2.421994D-01
MO Center= -2.9D-01, -2.1D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.648309 3 Cl s 109 -11.433507 4 C s
45 -8.300969 2 C py 14 6.135574 1 C s
43 -5.505671 2 C s 46 -4.238771 2 C pz
111 -4.231954 4 C py 105 3.997454 4 C s
82 -3.600198 3 Cl py 16 -3.017796 1 C py
Vector 48 Occ=0.000000D+00 E= 2.531095D-01
MO Center= -2.8D-01, -2.6D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.329702 2 C s 14 -12.471113 1 C s
80 -10.862591 3 Cl s 177 -3.654071 10 H s
15 -3.411535 1 C px 44 -3.186422 2 C px
110 3.090068 4 C px 138 -2.953874 6 H s
82 2.789229 3 Cl py 45 2.580160 2 C py
Vector 49 Occ=0.000000D+00 E= 2.710665D-01
MO Center= 7.3D-02, -7.4D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.384531 2 C s 14 -12.530480 1 C s
109 -6.661590 4 C s 110 -6.138094 4 C px
44 4.777408 2 C px 111 -4.657468 4 C py
138 4.564343 6 H s 128 -4.413160 5 H s
80 -4.146889 3 Cl s 10 -3.955710 1 C s
Vector 50 Occ=0.000000D+00 E= 2.941227D-01
MO Center= -3.7D-01, -4.6D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.880504 1 C s 43 -12.210538 2 C s
39 -6.571946 2 C s 10 4.742081 1 C s
109 -4.369321 4 C s 15 4.044369 1 C px
105 3.837209 4 C s 45 -3.779369 2 C py
157 -3.473233 8 H s 178 3.210055 10 H s
Vector 51 Occ=0.000000D+00 E= 3.068717D-01
MO Center= -6.1D-01, -8.0D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.478436 2 C s 14 -11.298373 1 C s
109 -11.055521 4 C s 10 -7.782955 1 C s
110 6.883531 4 C px 147 4.267631 7 H s
45 -4.221125 2 C py 138 -4.171605 6 H s
127 4.063944 5 H s 137 -3.354808 6 H s
Vector 52 Occ=0.000000D+00 E= 3.393113D-01
MO Center= -3.8D-01, -3.7D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.764880 2 C s 109 -27.043862 4 C s
80 -17.284374 3 Cl s 177 -6.660389 10 H s
110 5.259419 4 C px 39 4.951511 2 C s
157 -4.795336 8 H s 46 4.579030 2 C pz
105 -4.096138 4 C s 178 -3.878622 10 H s
Vector 53 Occ=0.000000D+00 E= 4.153145D-01
MO Center= -7.0D-01, 7.3D-02, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.244791 1 C s 43 -4.612497 2 C s
105 -4.294088 4 C s 6 -2.624134 1 C s
167 -2.396827 9 H s 80 2.205484 3 Cl s
16 -2.188887 1 C py 39 1.751347 2 C s
168 -1.712122 9 H s 44 1.495465 2 C px
Vector 54 Occ=0.000000D+00 E= 4.256300D-01
MO Center= -1.1D-01, 5.3D-01, 9.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.084177 2 C s 14 -8.001898 1 C s
109 -7.576568 4 C s 64 3.918714 3 Cl s
39 -3.311403 2 C s 80 -2.933754 3 Cl s
10 -2.629671 1 C s 105 -1.777622 4 C s
78 -1.677384 3 Cl py 82 1.676898 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.357776D-01
MO Center= -1.6D-01, -2.4D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.861395 2 C s 109 -12.588540 4 C s
105 -8.238768 4 C s 80 -5.338505 3 Cl s
46 4.978980 2 C pz 14 -4.851938 1 C s
45 -3.959826 2 C py 101 3.009179 4 C s
110 2.632150 4 C px 157 -2.598519 8 H s
Vector 56 Occ=0.000000D+00 E= 4.364737D-01
MO Center= -3.0D-03, -4.2D-01, 9.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.062466 1 C s 128 -4.947954 5 H s
111 -4.597391 4 C py 110 -4.223693 4 C px
44 4.044365 2 C px 10 -3.925418 1 C s
138 3.188422 6 H s 105 2.899743 4 C s
127 -2.693860 5 H s 43 -2.415896 2 C s
Vector 57 Occ=0.000000D+00 E= 4.694272D-01
MO Center= -2.0D-01, 1.9D-01, 3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.852685 1 C s 109 3.790683 4 C s
46 -2.768301 2 C pz 39 -2.175391 2 C s
14 2.052470 1 C s 43 1.966305 2 C s
158 -1.951867 8 H s 17 1.932077 1 C pz
177 -1.696578 10 H s 178 -1.668463 10 H s
Vector 58 Occ=0.000000D+00 E= 4.883060D-01
MO Center= 3.3D-01, 2.5D-01, 8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.477156 2 C s 14 -12.474824 1 C s
105 -7.190153 4 C s 80 -6.590285 3 Cl s
39 6.117290 2 C s 10 -5.253741 1 C s
44 -3.669713 2 C px 46 2.484443 2 C pz
101 2.193905 4 C s 78 2.127388 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.908996D-01
MO Center= 2.7D-01, -2.5D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.882282 4 C s 43 -14.183497 2 C s
45 3.905934 2 C py 10 3.136809 1 C s
39 -2.490452 2 C s 80 2.381935 3 Cl s
128 -2.129952 5 H s 46 -1.931960 2 C pz
127 -1.920731 5 H s 105 -1.702261 4 C s
Vector 60 Occ=0.000000D+00 E= 4.978698D-01
MO Center= 1.5D-01, -7.7D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.296417 2 C s 109 -3.402319 4 C s
10 -2.950848 1 C s 138 2.905507 6 H s
105 2.791142 4 C s 46 -2.304415 2 C pz
110 -1.855968 4 C px 137 1.848294 6 H s
14 -1.538774 1 C s 80 1.472138 3 Cl s
Vector 61 Occ=0.000000D+00 E= 5.092186D-01
MO Center= -2.5D-01, -1.8D-01, -3.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -12.282437 1 C s 10 11.465193 1 C s
39 -11.362710 2 C s 43 10.331023 2 C s
105 5.369492 4 C s 44 -3.339080 2 C px
6 -3.169008 1 C s 35 3.133885 2 C s
40 2.277980 2 C px 46 2.289017 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.136554D-01
MO Center= -6.2D-02, 8.2D-02, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.190385 4 C s 43 8.550432 2 C s
46 5.917624 2 C pz 39 -5.072254 2 C s
10 -3.555686 1 C s 80 -3.364416 3 Cl s
17 -2.603195 1 C pz 105 2.114326 4 C s
178 2.111484 10 H s 111 -2.021430 4 C py
Vector 63 Occ=0.000000D+00 E= 5.229180D-01
MO Center= 2.8D-01, -1.1D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.411317 1 C s 109 3.941176 4 C s
43 -3.856678 2 C s 44 3.836919 2 C px
10 -2.997230 1 C s 178 -2.582975 10 H s
41 2.495822 2 C py 46 -2.441498 2 C pz
105 2.257864 4 C s 177 -2.176164 10 H s
Vector 64 Occ=0.000000D+00 E= 5.522191D-01
MO Center= 1.9D-02, -9.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.315147 2 C s 14 -10.567034 1 C s
105 -9.328987 4 C s 80 -3.777076 3 Cl s
109 -3.582982 4 C s 15 -3.331840 1 C px
101 3.159977 4 C s 10 -2.900224 1 C s
64 -2.547633 3 Cl s 137 2.264424 6 H s
Vector 65 Occ=0.000000D+00 E= 5.574753D-01
MO Center= -3.1D-02, -6.3D-03, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.539125 2 C s 43 6.535514 2 C s
80 -5.885492 3 Cl s 177 -2.949731 10 H s
35 -2.679201 2 C s 105 -2.653578 4 C s
64 2.083768 3 Cl s 147 -1.977956 7 H s
158 -1.976694 8 H s 12 1.914184 1 C py
Vector 66 Occ=0.000000D+00 E= 5.669095D-01
MO Center= -2.1D-01, -6.3D-01, -9.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.381197 2 C s 109 -9.007797 4 C s
10 -7.954808 1 C s 14 -4.464060 1 C s
64 -3.785681 3 Cl s 45 -2.902704 2 C py
6 2.785464 1 C s 105 2.597821 4 C s
110 2.392961 4 C px 44 -2.257733 2 C px
Vector 67 Occ=0.000000D+00 E= 5.769176D-01
MO Center= -5.1D-01, -7.1D-01, -9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.411790 2 C s 80 -4.666910 3 Cl s
43 3.565783 2 C s 148 -2.495213 7 H s
46 2.304809 2 C pz 16 2.250579 1 C py
110 -2.122784 4 C px 157 -1.838166 8 H s
13 1.780277 1 C pz 109 -1.726017 4 C s
Vector 68 Occ=0.000000D+00 E= 5.877132D-01
MO Center= -6.1D-01, -2.5D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.639924 2 C s 10 -7.711225 1 C s
109 3.004440 4 C s 177 -2.676759 10 H s
6 2.510048 1 C s 157 2.505327 8 H s
35 -2.240817 2 C s 147 1.941641 7 H s
105 -1.856990 4 C s 24 1.649356 1 C dxx
Vector 69 Occ=0.000000D+00 E= 5.971849D-01
MO Center= -1.1D+00, -9.2D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.672674 2 C s 109 -5.274619 4 C s
105 -5.200576 4 C s 168 3.232154 9 H s
167 -3.135358 9 H s 14 -2.907859 1 C s
39 2.629166 2 C s 111 -2.580334 4 C py
13 -2.561332 1 C pz 11 -2.263801 1 C px
Vector 70 Occ=0.000000D+00 E= 6.009122D-01
MO Center= -8.6D-01, -2.6D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.763674 2 C s 44 3.055068 2 C px
11 -2.675563 1 C px 43 -2.568983 2 C s
147 -2.546532 7 H s 10 -2.336179 1 C s
12 2.330949 1 C py 40 -2.298103 2 C px
178 -2.207146 10 H s 148 2.142726 7 H s
Vector 71 Occ=0.000000D+00 E= 6.124999D-01
MO Center= -1.7D-01, -7.3D-01, -3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.385566 2 C s 43 5.758079 2 C s
10 -4.870032 1 C s 105 -4.583442 4 C s
14 -4.516769 1 C s 80 -4.010652 3 Cl s
35 -2.595455 2 C s 177 -2.461010 10 H s
137 2.380018 6 H s 167 2.330321 9 H s
Vector 72 Occ=0.000000D+00 E= 6.245108D-01
MO Center= 8.3D-02, -2.5D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.688488 2 C s 64 -3.394521 3 Cl s
14 -3.054997 1 C s 43 2.571091 2 C s
177 -2.187850 10 H s 10 2.064956 1 C s
42 -1.956269 2 C pz 80 1.726231 3 Cl s
147 -1.539961 7 H s 105 -1.358261 4 C s
Vector 73 Occ=0.000000D+00 E= 6.288135D-01
MO Center= 2.2D-01, -7.5D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.990098 2 C s 39 7.626882 2 C s
14 -7.289012 1 C s 109 -7.051253 4 C s
64 -6.931987 3 Cl s 177 -4.232522 10 H s
10 -3.384078 1 C s 127 -2.937686 5 H s
107 -2.906706 4 C py 63 2.445372 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.448218D-01
MO Center= -6.2D-02, -9.4D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.679282 2 C s 109 -13.229715 4 C s
39 10.750548 2 C s 14 -5.973150 1 C s
110 5.187846 4 C px 64 -5.011392 3 Cl s
105 -4.127542 4 C s 137 -3.961177 6 H s
177 -3.842599 10 H s 127 3.794873 5 H s
Vector 75 Occ=0.000000D+00 E= 6.749971D-01
MO Center= -3.0D-01, -5.3D-01, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.325782 1 C s 109 -7.126561 4 C s
105 5.842726 4 C s 64 -5.727662 3 Cl s
43 -5.348770 2 C s 80 5.322410 3 Cl s
39 -3.876094 2 C s 10 3.820819 1 C s
45 -3.545064 2 C py 157 -3.132071 8 H s
Vector 76 Occ=0.000000D+00 E= 6.938385D-01
MO Center= -6.1D-01, -3.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.272547 4 C s 39 10.030952 2 C s
14 8.548448 1 C s 80 -7.722340 3 Cl s
10 5.698005 1 C s 43 4.664770 2 C s
157 -4.400548 8 H s 147 -3.788276 7 H s
41 -3.713545 2 C py 107 -3.362137 4 C py
Vector 77 Occ=0.000000D+00 E= 7.352653D-01
MO Center= -2.9D-01, -4.2D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.277710 2 C s 39 -17.129548 2 C s
109 -16.294095 4 C s 80 -8.316798 3 Cl s
10 8.077190 1 C s 14 -8.099115 1 C s
35 5.164009 2 C s 105 4.618789 4 C s
177 -3.665107 10 H s 58 3.224644 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.433900D-01
MO Center= -2.5D-02, -3.3D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.205820 1 C s 14 -5.034121 1 C s
43 -4.974011 2 C s 64 -4.453334 3 Cl s
80 4.355562 3 Cl s 40 4.059285 2 C px
109 3.944674 4 C s 105 -2.944113 4 C s
11 2.820028 1 C px 110 -2.284828 4 C px
Vector 79 Occ=0.000000D+00 E= 7.836684D-01
MO Center= 8.6D-03, -1.9D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.489526 2 C s 43 -3.576587 2 C s
105 -3.125644 4 C s 109 2.547281 4 C s
107 -2.478504 4 C py 106 -1.911975 4 C px
12 1.875664 1 C py 14 1.624332 1 C s
126 -1.630953 5 H s 111 1.570508 4 C py
Vector 80 Occ=0.000000D+00 E= 8.028204D-01
MO Center= -4.4D-01, 1.1D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.459004 2 C s 14 -11.632442 1 C s
39 -10.310558 2 C s 10 8.827133 1 C s
80 -4.216218 3 Cl s 11 2.984291 1 C px
35 2.642909 2 C s 64 2.621972 3 Cl s
15 -2.558238 1 C px 40 2.422744 2 C px
Vector 81 Occ=0.000000D+00 E= 8.583796D-01
MO Center= -3.7D-01, -5.1D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.684345 2 C s 109 -6.585520 4 C s
39 -5.741668 2 C s 64 3.955223 3 Cl s
105 3.839527 4 C s 80 -2.692475 3 Cl s
14 -2.576704 1 C s 42 -1.700337 2 C pz
40 -1.643320 2 C px 35 1.630416 2 C s
Vector 82 Occ=0.000000D+00 E= 8.832346D-01
MO Center= -1.3D-01, -9.3D-02, 3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.262478 2 C s 64 7.003506 3 Cl s
39 -5.866833 2 C s 80 -3.692971 3 Cl s
109 -3.480185 4 C s 63 -2.576655 3 Cl s
14 -1.881861 1 C s 106 -1.619877 4 C px
35 1.594795 2 C s 95 -1.578199 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.070693D-01
MO Center= -1.9D-01, -5.1D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.919036 2 C s 64 -3.183629 3 Cl s
109 -3.054281 4 C s 41 1.955374 2 C py
105 1.868497 4 C s 110 1.729583 4 C px
42 -1.560295 2 C pz 106 -1.345745 4 C px
176 -1.229273 10 H s 63 1.167640 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.504471D-01
MO Center= -1.5D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.891933 2 C s 40 -2.579897 2 C px
106 2.300930 4 C px 109 -2.280024 4 C s
107 1.820153 4 C py 136 -1.602611 6 H s
80 -1.217256 3 Cl s 42 -1.206509 2 C pz
10 -1.134335 1 C s 138 1.126178 6 H s
Vector 85 Occ=0.000000D+00 E= 9.826668D-01
MO Center= -1.1D-01, -7.6D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.141389 2 C s 10 -3.156698 1 C s
109 -3.095317 4 C s 64 -2.997119 3 Cl s
41 -1.633744 2 C py 42 1.629085 2 C pz
14 1.493456 1 C s 11 -1.326046 1 C px
58 -1.304074 2 C dzz 12 1.276389 1 C py
Vector 86 Occ=0.000000D+00 E= 9.981684D-01
MO Center= -1.4D-01, -1.1D+00, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.090196 2 C s 109 -3.701116 4 C s
80 -2.439956 3 Cl s 40 -1.872659 2 C px
46 1.735487 2 C pz 10 -1.378096 1 C s
111 -1.352941 4 C py 11 -1.327695 1 C px
14 -1.055626 1 C s 25 -0.827447 1 C dxy
Vector 87 Occ=0.000000D+00 E= 1.042869D+00
MO Center= -3.4D-01, -3.9D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.041617 1 C s 64 -2.916678 3 Cl s
43 -2.588297 2 C s 6 -2.206050 1 C s
105 1.625385 4 C s 39 -1.604493 2 C s
40 -1.502328 2 C px 42 1.495749 2 C pz
29 -1.346511 1 C dzz 109 1.302280 4 C s
Vector 88 Occ=0.000000D+00 E= 1.061676D+00
MO Center= 5.4D-03, -9.1D-01, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.619973 2 C s 64 -5.072117 3 Cl s
42 4.357641 2 C pz 35 -1.970427 2 C s
13 -1.848378 1 C pz 109 -1.717448 4 C s
43 1.705280 2 C s 176 1.702509 10 H s
128 1.626472 5 H s 107 -1.518278 4 C py
Vector 89 Occ=0.000000D+00 E= 1.095091D+00
MO Center= -8.0D-01, -3.1D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.941665 2 C s 105 -5.368226 4 C s
109 -4.796621 4 C s 14 -3.278117 1 C s
80 -2.797472 3 Cl s 46 2.670961 2 C pz
39 2.267616 2 C s 12 -1.980978 1 C py
101 1.827981 4 C s 107 -1.557759 4 C py
Vector 90 Occ=0.000000D+00 E= 1.124052D+00
MO Center= -3.4D-01, -8.4D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.085589 1 C s 43 -5.407434 2 C s
64 3.797379 3 Cl s 40 -2.186799 2 C px
44 2.024556 2 C px 63 -1.298892 3 Cl s
15 1.258692 1 C px 177 1.253101 10 H s
123 -1.150219 4 C dyz 80 -1.025768 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.151030D+00
MO Center= -5.0D-01, -5.7D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.781683 2 C py 43 4.532602 2 C s
105 4.073364 4 C s 109 -4.068821 4 C s
42 -3.687437 2 C pz 39 -3.142121 2 C s
12 -2.261758 1 C py 13 2.184336 1 C pz
64 -1.822433 3 Cl s 107 1.787021 4 C py
Vector 92 Occ=0.000000D+00 E= 1.166448D+00
MO Center= -7.3D-01, -6.3D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.875438 4 C s 13 3.363857 1 C pz
39 -3.162806 2 C s 101 -2.703352 4 C s
42 -2.231528 2 C pz 119 -2.127518 4 C dxx
41 -1.886582 2 C py 156 -1.822874 8 H s
12 1.762699 1 C py 10 1.628389 1 C s
Vector 93 Occ=0.000000D+00 E= 1.191208D+00
MO Center= -1.0D+00, -3.2D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.615904 2 C s 39 7.642055 2 C s
10 -6.738551 1 C s 105 -5.141393 4 C s
109 -4.552501 4 C s 14 -4.043996 1 C s
64 -3.977120 3 Cl s 80 -3.026570 3 Cl s
6 2.787988 1 C s 46 2.799244 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.224635D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.518533 1 C s 105 -3.027842 4 C s
41 -2.885036 2 C py 12 2.273330 1 C py
109 1.924143 4 C s 29 -1.459470 1 C dzz
6 -1.438247 1 C s 42 -1.400967 2 C pz
123 1.331491 4 C dyz 14 1.263441 1 C s
Vector 95 Occ=0.000000D+00 E= 1.254732D+00
MO Center= -3.1D-01, -6.3D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.124131 2 C s 105 -8.531953 4 C s
109 -4.843778 4 C s 10 4.809948 1 C s
101 4.572880 4 C s 14 -3.984368 1 C s
124 3.245091 4 C dzz 119 2.977411 4 C dxx
64 -2.607735 3 Cl s 122 2.588443 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.263576D+00
MO Center= -2.1D-01, -7.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.282030 2 C s 105 -3.804484 4 C s
14 -3.359871 1 C s 107 -2.446888 4 C py
109 -2.442147 4 C s 176 -2.264182 10 H s
46 2.212329 2 C pz 42 -1.793364 2 C pz
64 1.762273 3 Cl s 58 1.746194 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.290348D+00
MO Center= -7.4D-01, -6.9D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.329915 2 C s 10 -10.227051 1 C s
109 -7.511949 4 C s 14 -5.358851 1 C s
11 -4.254590 1 C px 105 -3.967426 4 C s
80 -3.880176 3 Cl s 39 3.610084 2 C s
27 2.849238 1 C dyy 6 2.703792 1 C s
Vector 98 Occ=0.000000D+00 E= 1.300657D+00
MO Center= -2.6D-01, -7.6D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.028175 2 C s 105 -3.672486 4 C s
40 2.612463 2 C px 64 -2.578030 3 Cl s
109 2.414615 4 C s 10 2.318278 1 C s
107 -2.322034 4 C py 110 -2.203716 4 C px
11 1.905334 1 C px 43 -1.833584 2 C s
Vector 99 Occ=0.000000D+00 E= 1.324214D+00
MO Center= -6.2D-01, -6.7D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.517048 4 C s 39 -7.931566 2 C s
109 -6.624223 4 C s 10 -4.262352 1 C s
41 4.278339 2 C py 107 3.228419 4 C py
45 -2.527592 2 C py 106 -2.482149 4 C px
40 -2.045274 2 C px 43 1.748872 2 C s
Vector 100 Occ=0.000000D+00 E= 1.357237D+00
MO Center= -5.9D-01, -5.2D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.918904 2 C px 39 -3.946280 2 C s
6 2.702362 1 C s 24 2.427739 1 C dxx
44 -2.249431 2 C px 14 -2.076606 1 C s
58 1.904794 2 C dzz 27 1.773086 1 C dyy
176 -1.631606 10 H s 127 -1.598219 5 H s
Vector 101 Occ=0.000000D+00 E= 1.374583D+00
MO Center= -4.8D-01, -4.6D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.952714 2 C s 43 -3.531955 2 C s
64 -2.499422 3 Cl s 6 -2.311341 1 C s
24 -2.257199 1 C dxx 119 -2.199558 4 C dxx
146 2.124816 7 H s 58 -2.052668 2 C dzz
35 -1.953395 2 C s 27 -1.910979 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.398347D+00
MO Center= -5.0D-01, -6.3D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.943698 1 C s 105 -2.539146 4 C s
10 -2.161493 1 C s 11 2.090932 1 C px
101 2.085684 4 C s 35 -2.026575 2 C s
53 -1.997043 2 C dxx 119 1.747343 4 C dxx
136 -1.746312 6 H s 106 1.715116 4 C px
Vector 103 Occ=0.000000D+00 E= 1.431005D+00
MO Center= -2.9D-01, -9.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.962110 2 C s 10 5.463578 1 C s
43 -4.252259 2 C s 105 3.710105 4 C s
101 -3.419743 4 C s 122 -3.017978 4 C dyy
80 2.391707 3 Cl s 119 -2.318241 4 C dxx
120 2.260019 4 C dxy 177 2.227112 10 H s
Vector 104 Occ=0.000000D+00 E= 1.460139D+00
MO Center= -3.6D-01, -5.9D-01, -5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.059767 2 C s 6 -2.597584 1 C s
105 -2.525996 4 C s 24 -2.174020 1 C dxx
29 -2.105837 1 C dzz 57 1.908193 2 C dyz
40 -1.830626 2 C px 56 -1.747646 2 C dyy
35 -1.606066 2 C s 10 1.532351 1 C s
Vector 105 Occ=0.000000D+00 E= 1.467494D+00
MO Center= -2.9D-01, -5.2D-01, -5.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.023327 2 C s 39 8.250321 2 C s
10 -7.434616 1 C s 109 -4.313934 4 C s
29 3.360432 1 C dzz 6 3.219419 1 C s
177 -3.187294 10 H s 14 -2.915935 1 C s
105 -2.720169 4 C s 80 -2.466514 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.486293D+00
MO Center= -1.4D+00, -4.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.169814 8 H s 10 3.427125 1 C s
13 -2.910622 1 C pz 14 -2.862119 1 C s
29 -2.742377 1 C dzz 176 -2.336199 10 H s
157 2.274261 8 H s 164 -2.267429 8 H pz
9 -1.967466 1 C pz 42 -1.710652 2 C pz
Vector 107 Occ=0.000000D+00 E= 1.503905D+00
MO Center= -2.2D-01, -1.0D+00, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.836575 2 C s 43 -7.817966 2 C s
10 -5.369467 1 C s 126 3.478606 5 H s
35 -3.400315 2 C s 56 -2.950648 2 C dyy
120 -2.797505 4 C dxy 58 -2.769279 2 C dzz
11 -2.413113 1 C px 14 2.416577 1 C s
Vector 108 Occ=0.000000D+00 E= 1.521342D+00
MO Center= -4.8D-02, -1.0D+00, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.982832 2 C s 14 -6.717005 1 C s
105 -6.251084 4 C s 10 4.471048 1 C s
39 3.482085 2 C s 6 -2.696571 1 C s
80 -2.432425 3 Cl s 166 2.166202 9 H s
27 -2.150403 1 C dyy 29 -1.918709 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.534415D+00
MO Center= -6.2D-01, -7.4D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.855053 1 C s 166 4.325235 9 H s
6 -3.767507 1 C s 105 3.714403 4 C s
27 -2.982388 1 C dyy 25 -2.855248 1 C dxy
29 -2.684712 1 C dzz 24 -2.485996 1 C dxx
12 2.340719 1 C py 28 -1.854632 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.561463D+00
MO Center= 5.0D-02, -6.8D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.812499 4 C s 109 -7.176108 4 C s
43 5.975703 2 C s 122 -4.017750 4 C dyy
39 -2.689180 2 C s 176 -2.562199 10 H s
101 -2.529803 4 C s 35 2.429357 2 C s
58 2.403311 2 C dzz 126 2.330159 5 H s
Vector 111 Occ=0.000000D+00 E= 1.593920D+00
MO Center= -5.4D-01, -4.9D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.182145 2 C s 109 -9.158096 4 C s
39 -8.043386 2 C s 10 5.733934 1 C s
35 5.063714 2 C s 14 -4.360588 1 C s
80 -4.290977 3 Cl s 58 4.221446 2 C dzz
176 -4.182165 10 H s 53 3.466331 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.616888D+00
MO Center= -4.4D-01, -5.4D-01, -4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.048129 2 C s 10 -8.637089 1 C s
105 -3.483551 4 C s 56 -3.290371 2 C dyy
35 -2.870808 2 C s 58 -2.768792 2 C dzz
43 -2.605325 2 C s 54 -2.248147 2 C dxy
109 2.074510 4 C s 53 -2.027061 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.636483D+00
MO Center= -1.2D+00, -3.5D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.674295 2 C s 14 8.141922 1 C s
105 -6.902673 4 C s 43 -5.083551 2 C s
35 -4.379945 2 C s 58 -3.583361 2 C dzz
11 -2.907076 1 C px 56 -2.897609 2 C dyy
55 2.867609 2 C dxz 53 -2.613302 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.693441D+00
MO Center= -8.1D-01, -7.9D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.633560 1 C s 14 5.533936 1 C s
39 5.199928 2 C s 10 -4.890452 1 C s
27 4.194807 1 C dyy 109 -4.079324 4 C s
146 -4.018511 7 H s 136 3.527462 6 H s
29 3.105296 1 C dzz 64 -3.027832 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.766572D+00
MO Center= -1.2D-01, -7.0D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.299304 4 C s 126 -4.198843 5 H s
136 -3.794287 6 H s 64 -3.670603 3 Cl s
39 3.544666 2 C s 119 3.549111 4 C dxx
122 3.130864 4 C dyy 53 -3.025602 2 C dxx
120 2.843740 4 C dxy 55 -2.467395 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806880D+00
MO Center= 5.6D-01, 9.4D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.685689 3 Cl s 80 -6.767493 3 Cl s
39 -5.990655 2 C s 95 -4.982252 3 Cl dzz
90 -4.900581 3 Cl dxx 93 -4.893373 3 Cl dyy
43 3.822030 2 C s 35 2.527835 2 C s
58 1.903778 2 C dzz 63 -1.865572 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355794D+00
MO Center= 4.2D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.141183 1 C s 74 1.930925 3 Cl px
39 1.896513 2 C s 71 -1.727972 3 Cl px
10 -1.223020 1 C s 77 -1.152485 3 Cl px
109 -1.014453 4 C s 44 0.816695 2 C px
65 0.673674 3 Cl px 35 -0.642082 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369020D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.724205 2 C s 109 -2.399852 4 C s
76 1.739707 3 Cl pz 73 -1.557913 3 Cl pz
75 -1.351950 3 Cl py 72 1.199412 3 Cl py
39 -1.123939 2 C s 80 -1.071173 3 Cl s
79 -1.059896 3 Cl pz 78 0.808726 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448300D+00
MO Center= 5.1D-01, 8.9D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.457143 2 C s 39 3.215742 2 C s
14 -2.272114 1 C s 10 -2.053138 1 C s
109 -1.737706 4 C s 105 -1.429187 4 C s
46 1.100518 2 C pz 85 0.926672 3 Cl dxy
6 0.782149 1 C s 64 -0.699176 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471383D+00
MO Center= 5.3D-01, 9.0D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.062968 2 C s 105 -2.352273 4 C s
80 -1.811627 3 Cl s 10 1.172016 1 C s
109 -1.169676 4 C s 41 -1.062380 2 C py
39 0.982311 2 C s 86 -0.951153 3 Cl dxz
46 0.921528 2 C pz 88 0.806603 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.510090D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.681085 2 C s 14 -2.018536 1 C s
80 -1.870477 3 Cl s 75 -1.622326 3 Cl py
42 -1.431130 2 C pz 72 1.162480 3 Cl py
76 -1.073455 3 Cl pz 86 1.036041 3 Cl dxz
45 0.915941 2 C py 10 -0.893396 1 C s
Vector 122 Occ=0.000000D+00 E= 2.538907D+00
MO Center= 9.9D-02, 7.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.328744 2 C px 156 -1.296430 8 H s
39 -1.131198 2 C s 10 1.077523 1 C s
14 -1.058443 1 C s 85 -0.931810 3 Cl dxy
88 0.903214 3 Cl dyz 80 0.815841 3 Cl s
86 -0.809908 3 Cl dxz 91 0.809695 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.588095D+00
MO Center= 5.1D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.341989 2 C s 105 -1.462686 4 C s
41 -1.105865 2 C py 64 -1.050003 3 Cl s
95 1.043558 3 Cl dzz 42 1.034737 2 C pz
56 -0.859888 2 C dyy 14 0.852125 1 C s
110 0.852178 4 C px 89 -0.783236 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.662249D+00
MO Center= -9.0D-01, -1.8D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.233318 2 C s 109 -3.528563 4 C s
39 -3.428314 2 C s 14 -2.954900 1 C s
146 -2.633429 7 H s 176 2.604322 10 H s
13 -1.884661 1 C pz 156 1.735107 8 H s
166 -1.657191 9 H s 136 -1.388338 6 H s
Vector 125 Occ=0.000000D+00 E= 2.737661D+00
MO Center= 3.6D-02, -7.0D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.235169 4 C s 43 -4.701720 2 C s
64 3.818188 3 Cl s 136 3.141862 6 H s
166 -2.563264 9 H s 101 -2.069072 4 C s
126 2.026566 5 H s 39 -1.724125 2 C s
45 1.480731 2 C py 119 -1.401996 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.744807D+00
MO Center= -1.6D-01, -4.0D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.916958 3 Cl s 39 2.841220 2 C s
43 2.717828 2 C s 14 -2.006589 1 C s
166 -1.803417 9 H s 126 -1.535987 5 H s
146 1.519403 7 H s 42 1.452304 2 C pz
12 -1.343317 1 C py 136 1.273203 6 H s
Vector 127 Occ=0.000000D+00 E= 2.802264D+00
MO Center= 5.4D-02, -7.0D-01, -8.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.750950 3 Cl s 126 -3.558605 5 H s
101 2.210381 4 C s 136 -1.773623 6 H s
39 -1.539601 2 C s 119 1.398967 4 C dxx
122 1.257930 4 C dyy 63 -1.217782 3 Cl s
146 1.171980 7 H s 133 -1.157559 5 H py
Vector 128 Occ=0.000000D+00 E= 2.820801D+00
MO Center= 2.0D-01, -1.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.624413 2 C s 39 2.483467 2 C s
176 -2.189333 10 H s 10 -2.162000 1 C s
14 1.954813 1 C s 156 1.537347 8 H s
64 -1.361630 3 Cl s 104 -1.258387 4 C pz
146 1.157321 7 H s 41 1.113395 2 C py
Vector 129 Occ=0.000000D+00 E= 2.881613D+00
MO Center= 4.0D-02, -9.6D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.162321 6 H s 126 2.916514 5 H s
106 2.638231 4 C px 146 2.607526 7 H s
43 -2.289736 2 C s 110 -1.951867 4 C px
14 1.851084 1 C s 109 1.594552 4 C s
138 1.476459 6 H s 12 -1.464108 1 C py
Vector 130 Occ=0.000000D+00 E= 2.958095D+00
MO Center= -4.8D-01, -6.3D-01, -6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.809691 1 C s 43 -3.715810 2 C s
166 2.822870 9 H s 136 2.243279 6 H s
10 -2.058215 1 C s 101 -1.664966 4 C s
126 1.637877 5 H s 176 1.640641 10 H s
109 1.402125 4 C s 122 -1.365797 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.966739D+00
MO Center= -1.7D-01, -5.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.577947 10 H s 156 -2.721603 8 H s
43 2.356137 2 C s 35 -1.545820 2 C s
14 -1.524543 1 C s 101 1.237224 4 C s
53 -1.223119 2 C dxx 136 -1.212267 6 H s
42 1.178612 2 C pz 184 1.165349 10 H pz
Vector 132 Occ=0.000000D+00 E= 3.027372D+00
MO Center= -4.4D-01, -7.0D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.749676 8 H s 10 2.635758 1 C s
166 -2.006855 9 H s 14 -1.453676 1 C s
105 -1.158241 4 C s 6 1.141186 1 C s
43 1.137131 2 C s 126 1.110341 5 H s
146 -1.062108 7 H s 164 0.968075 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.136239D+00
MO Center= -4.2D-01, -7.1D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.356281 7 H s 136 1.649872 6 H s
105 -1.520860 4 C s 12 -1.187677 1 C py
10 -1.106464 1 C s 80 -1.047581 3 Cl s
43 0.957387 2 C s 25 0.700769 1 C dxy
120 0.698666 4 C dxy 117 -0.690935 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.199703D+00
MO Center= -8.9D-01, -6.8D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.470363 2 C s 109 -1.797752 4 C s
146 -1.486629 7 H s 156 1.464614 8 H s
166 -1.423534 9 H s 39 -1.254527 2 C s
13 -1.230574 1 C pz 10 1.164572 1 C s
64 -1.021958 3 Cl s 26 0.929110 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.230532D+00
MO Center= -8.2D-01, -6.8D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.916597 9 H s 109 1.847726 4 C s
28 1.094649 1 C dyz 146 0.919281 7 H s
25 0.831362 1 C dxy 26 0.818272 1 C dxz
12 -0.807714 1 C py 43 -0.811733 2 C s
156 0.771356 8 H s 168 0.717812 9 H s
Vector 136 Occ=0.000000D+00 E= 3.245732D+00
MO Center= -5.9D-02, -8.2D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.237699 2 C s 126 -1.916146 5 H s
10 1.798660 1 C s 156 -1.542107 8 H s
166 -1.075962 9 H s 109 -1.046947 4 C s
103 -0.950841 4 C py 105 0.889429 4 C s
176 0.892243 10 H s 64 -0.830219 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.304782D+00
MO Center= 1.9D-01, -1.4D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.657769 2 C s 10 3.563336 1 C s
109 3.350300 4 C s 40 1.701354 2 C px
120 -1.626019 4 C dxy 14 1.556528 1 C s
105 -1.483010 4 C s 176 -1.290531 10 H s
127 -1.138162 5 H s 124 0.961375 4 C dzz
Vector 138 Occ=0.000000D+00 E= 3.361043D+00
MO Center= 2.4D-01, -1.3D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.490224 2 C s 42 -1.935614 2 C pz
14 -1.878555 1 C s 176 -1.453368 10 H s
105 -1.298169 4 C s 117 -1.197828 4 C dyz
121 -1.112034 4 C dxz 39 -1.023117 2 C s
115 1.021143 4 C dxz 123 1.015482 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.403173D+00
MO Center= -3.2D-01, -6.3D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.349034 1 C s 43 -3.286288 2 C s
11 1.730931 1 C px 109 1.717445 4 C s
40 1.440159 2 C px 35 -1.368490 2 C s
53 -1.332742 2 C dxx 105 -1.318400 4 C s
64 -1.197993 3 Cl s 156 -1.182816 8 H s
Vector 140 Occ=0.000000D+00 E= 3.413411D+00
MO Center= 8.5D-02, -1.0D+00, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.537346 2 C s 105 -5.102669 4 C s
176 2.320240 10 H s 42 2.200709 2 C pz
107 -1.781027 4 C py 41 -1.571163 2 C py
120 1.504307 4 C dxy 6 -1.457020 1 C s
106 1.445042 4 C px 58 -1.330398 2 C dzz
Vector 141 Occ=0.000000D+00 E= 3.462597D+00
MO Center= -1.2D-01, -5.0D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.020388 2 C py 136 -1.893784 6 H s
57 1.744828 2 C dyz 43 1.730748 2 C s
39 1.638720 2 C s 101 1.556761 4 C s
126 -1.518608 5 H s 10 -1.494052 1 C s
119 1.472789 4 C dxx 38 1.447368 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.481514D+00
MO Center= -9.0D-01, -3.5D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.810190 1 C s 11 3.061587 1 C px
39 -2.973671 2 C s 40 2.860375 2 C px
27 -1.921940 1 C dyy 7 1.906084 1 C px
109 1.827227 4 C s 6 -1.807764 1 C s
105 -1.765897 4 C s 146 1.607432 7 H s
Vector 143 Occ=0.000000D+00 E= 3.511844D+00
MO Center= -9.3D-01, -6.4D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.750587 2 C s 41 -1.733570 2 C py
105 -1.628777 4 C s 43 1.591609 2 C s
25 1.326519 1 C dxy 28 -1.323326 1 C dyz
22 1.015968 1 C dyz 14 -0.902992 1 C s
19 -0.904946 1 C dxy 102 -0.875628 4 C px
Vector 144 Occ=0.000000D+00 E= 3.550736D+00
MO Center= -1.1D+00, -4.5D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844600 2 C s 109 -2.625522 4 C s
39 -2.447604 2 C s 42 -1.807037 2 C pz
26 1.560492 1 C dxz 10 1.470172 1 C s
41 1.468342 2 C py 12 -1.454599 1 C py
166 -1.179462 9 H s 105 1.077621 4 C s
Vector 145 Occ=0.000000D+00 E= 3.562353D+00
MO Center= -7.7D-01, -3.5D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.001985 1 C pz 43 1.991834 2 C s
40 -1.858129 2 C px 109 -1.637112 4 C s
42 -1.626074 2 C pz 156 -1.607258 8 H s
166 1.427038 9 H s 80 -1.357883 3 Cl s
9 1.182344 1 C pz 57 -1.145072 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.606597D+00
MO Center= -3.2D-01, -5.7D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.902129 4 C s 146 -1.627405 7 H s
41 -1.374929 2 C py 39 1.338066 2 C s
9 -1.311527 1 C pz 6 1.284732 1 C s
43 -1.170861 2 C s 55 -1.160928 2 C dxz
14 -1.145607 1 C s 126 1.146925 5 H s
Vector 147 Occ=0.000000D+00 E= 3.614826D+00
MO Center= -2.6D-01, -4.3D-01, -5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.917503 2 C s 14 -3.009823 1 C s
6 2.914076 1 C s 166 -2.647212 9 H s
176 -2.561427 10 H s 146 -2.130564 7 H s
27 1.968949 1 C dyy 40 1.654126 2 C px
58 1.564166 2 C dzz 29 1.476785 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.662526D+00
MO Center= -2.2D-01, -4.7D-01, -4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.933427 2 C s 54 -2.909624 2 C dxy
105 -2.402018 4 C s 109 1.852117 4 C s
107 -1.710355 4 C py 146 -1.718481 7 H s
122 -1.638957 4 C dyy 41 -1.624011 2 C py
126 1.530520 5 H s 48 1.480530 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.672434D+00
MO Center= -1.0D+00, -3.0D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.046838 8 H s 43 -2.510698 2 C s
9 -2.481964 1 C pz 29 -2.024039 1 C dzz
164 -1.721599 8 H pz 13 -1.628266 1 C pz
26 1.510785 1 C dxz 6 -1.405181 1 C s
39 -1.323784 2 C s 8 1.264734 1 C py
Vector 150 Occ=0.000000D+00 E= 3.725036D+00
MO Center= -7.9D-01, -4.6D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.459568 2 C s 166 3.300235 9 H s
28 -2.861551 1 C dyz 8 2.203230 1 C py
146 -2.105457 7 H s 12 1.923022 1 C py
57 1.897309 2 C dyz 126 1.593301 5 H s
14 -1.412033 1 C s 103 1.413768 4 C py
Vector 151 Occ=0.000000D+00 E= 3.791171D+00
MO Center= -1.1D-01, -7.2D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.041306 2 C s 126 -3.558138 5 H s
176 -3.253066 10 H s 109 -3.195879 4 C s
101 2.818231 4 C s 120 2.790657 4 C dxy
55 -2.753567 2 C dxz 39 -2.614682 2 C s
58 2.455943 2 C dzz 35 2.352459 2 C s
Vector 152 Occ=0.000000D+00 E= 3.812893D+00
MO Center= -1.4D+00, -5.2D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.323965 6 H s 119 -1.783557 4 C dxx
43 -1.653062 2 C s 109 1.605139 4 C s
146 -1.493590 7 H s 39 1.367434 2 C s
101 -1.107674 4 C s 102 -1.099477 4 C px
8 1.046859 1 C py 156 -1.044970 8 H s
Vector 153 Occ=0.000000D+00 E= 3.832291D+00
MO Center= -4.7D-01, -1.0D+00, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.491242 2 C s 136 -3.799523 6 H s
109 -3.551345 4 C s 119 2.715646 4 C dxx
102 2.251921 4 C px 39 -2.182188 2 C s
121 1.841317 4 C dxz 101 1.608929 4 C s
58 1.477382 2 C dzz 146 1.460909 7 H s
Vector 154 Occ=0.000000D+00 E= 3.923619D+00
MO Center= -5.5D-01, -8.0D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.516543 2 C s 14 -4.067321 1 C s
176 -1.358547 10 H s 105 -1.271430 4 C s
11 1.097226 1 C px 55 -1.068869 2 C dxz
177 -1.026077 10 H s 15 -0.939831 1 C px
184 -0.883467 10 H pz 40 0.877977 2 C px
Vector 155 Occ=0.000000D+00 E= 3.936437D+00
MO Center= -2.3D-01, -1.3D+00, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.939308 2 C s 109 -2.095053 4 C s
14 -1.751538 1 C s 39 1.539180 2 C s
10 -1.024811 1 C s 80 -0.710444 3 Cl s
106 0.634589 4 C px 127 0.627428 5 H s
105 -0.595910 4 C s 40 -0.586805 2 C px
Vector 156 Occ=0.000000D+00 E= 3.961038D+00
MO Center= -7.6D-02, -1.9D+00, -3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.975802 5 H pz 105 0.894746 4 C s
134 0.834696 5 H pz 64 -0.673885 3 Cl s
120 -0.675981 4 C dxy 11 -0.604862 1 C px
176 0.584113 10 H s 42 0.533311 2 C pz
108 -0.531739 4 C pz 12 0.494460 1 C py
Vector 157 Occ=0.000000D+00 E= 3.967812D+00
MO Center= 1.2D+00, -1.5D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.634713 1 C s 43 1.636237 2 C s
80 -1.332433 3 Cl s 109 -1.132275 4 C s
141 -1.033056 6 H pz 144 0.924058 6 H pz
121 -0.640368 4 C dxz 115 0.618642 4 C dxz
44 0.599744 2 C px 11 -0.507061 1 C px
Vector 158 Occ=0.000000D+00 E= 4.049622D+00
MO Center= -1.0D+00, -4.0D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.504762 1 C s 43 -2.217838 2 C s
105 1.580017 4 C s 146 -1.406298 7 H s
39 -1.315676 2 C s 11 -1.083041 1 C px
6 0.949343 1 C s 101 -0.890757 4 C s
126 0.873250 5 H s 119 -0.830691 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.057990D+00
MO Center= -1.1D+00, -5.9D-01, -4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.427860 2 C s 109 -1.151205 4 C s
120 0.965328 4 C dxy 136 0.967870 6 H s
46 0.932545 2 C pz 64 -0.898061 3 Cl s
146 -0.812460 7 H s 80 -0.780645 3 Cl s
126 -0.731340 5 H s 55 -0.721072 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.082043D+00
MO Center= -8.9D-02, -7.4D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.807235 2 C s 105 -2.819073 4 C s
107 -1.535486 4 C py 41 -1.496225 2 C py
35 -1.194996 2 C s 14 1.106384 1 C s
176 1.022776 10 H s 58 -0.937174 2 C dzz
42 0.886034 2 C pz 140 -0.816983 6 H py
Vector 161 Occ=0.000000D+00 E= 4.115348D+00
MO Center= -7.3D-01, -3.7D-01, -7.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.183601 3 Cl s 136 1.180700 6 H s
42 -0.983257 2 C pz 166 -0.957183 9 H s
40 -0.952131 2 C px 119 -0.948256 4 C dxx
41 -0.892548 2 C py 14 0.813327 1 C s
102 -0.803151 4 C px 27 0.770059 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.129620D+00
MO Center= -9.5D-01, -1.5D-01, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.352037 1 C pz 10 1.044303 1 C s
182 -0.885625 10 H px 40 0.846019 2 C px
179 0.726462 10 H px 41 -0.694858 2 C py
157 -0.688344 8 H s 151 0.674037 7 H pz
154 -0.661400 7 H pz 39 -0.607340 2 C s
Vector 163 Occ=0.000000D+00 E= 4.139250D+00
MO Center= -6.6D-01, -6.5D-01, -7.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.794987 2 C py 101 0.798189 4 C s
183 -0.796324 10 H py 109 -0.791722 4 C s
43 0.747830 2 C s 180 0.713567 10 H py
12 -0.618578 1 C py 14 0.620292 1 C s
64 -0.575116 3 Cl s 103 0.571146 4 C py
Vector 164 Occ=0.000000D+00 E= 4.181702D+00
MO Center= -5.1D-01, -7.0D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.649145 1 C s 39 -1.425659 2 C s
136 0.978981 6 H s 106 -0.877564 4 C px
40 0.866443 2 C px 12 -0.847823 1 C py
10 0.817358 1 C s 107 0.768262 4 C py
126 0.770152 5 H s 101 -0.753162 4 C s
Vector 165 Occ=0.000000D+00 E= 4.224682D+00
MO Center= -6.6D-01, -9.2D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.972582 2 C s 43 4.250128 2 C s
105 -3.550843 4 C s 80 -2.065771 3 Cl s
10 -1.611375 1 C s 109 -1.431990 4 C s
11 -1.257007 1 C px 126 1.254299 5 H s
103 1.173006 4 C py 120 -1.063926 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.292909D+00
MO Center= -1.5D+00, -4.3D-01, -4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.531201 2 C s 10 2.136300 1 C s
109 -1.607863 4 C s 14 1.567318 1 C s
64 -1.289533 3 Cl s 136 1.288064 6 H s
40 -1.264101 2 C px 39 1.254249 2 C s
7 -1.136343 1 C px 146 -1.123881 7 H s
Vector 167 Occ=0.000000D+00 E= 4.524062D+00
MO Center= -2.4D-01, -8.6D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.933643 2 C s 64 2.282757 3 Cl s
14 1.925047 1 C s 80 -1.746781 3 Cl s
63 1.617500 3 Cl s 105 1.410167 4 C s
126 -1.315334 5 H s 136 -1.311337 6 H s
177 -1.087394 10 H s 119 1.053676 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.597360D+00
MO Center= 5.2D-01, 9.5D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.097410 3 Cl s 63 6.723269 3 Cl s
90 -4.272447 3 Cl dxx 95 -4.225355 3 Cl dzz
93 -4.189695 3 Cl dyy 62 -3.640739 3 Cl s
87 -3.182749 3 Cl dyy 89 -3.180714 3 Cl dzz
84 -3.164104 3 Cl dxx 80 -3.095426 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.784928D+00
MO Center= -2.4D-01, -1.0D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.530123 2 C px 7 1.199718 1 C px
103 -1.189112 4 C py 40 1.027229 2 C px
6 0.951680 1 C s 109 -0.907430 4 C s
37 -0.896744 2 C py 24 0.871183 1 C dxx
105 -0.845317 4 C s 41 -0.811695 2 C py
Vector 170 Occ=0.000000D+00 E= 4.903432D+00
MO Center= -5.1D-02, -6.2D-01, -7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.229563 2 C s 14 -2.123660 1 C s
109 -1.959349 4 C s 177 -1.107335 10 H s
101 -1.057933 4 C s 80 -1.018421 3 Cl s
39 -0.997619 2 C s 10 0.946193 1 C s
103 -0.930766 4 C py 181 0.929724 10 H pz
Vector 171 Occ=0.000000D+00 E= 4.918173D+00
MO Center= 7.5D-01, -1.6D+00, -9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.272993 4 C px 110 -1.160489 4 C px
137 1.163707 6 H s 43 0.979841 2 C s
127 -0.974083 5 H s 139 0.949622 6 H px
64 0.807053 3 Cl s 126 0.806082 5 H s
138 0.678886 6 H s 116 -0.648510 4 C dyy
Vector 172 Occ=0.000000D+00 E= 5.024133D+00
MO Center= -1.7D+00, -5.1D-01, -6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.333046 1 C py 43 -1.308777 2 C s
166 1.270042 9 H s 22 -1.154311 1 C dyz
80 0.968432 3 Cl s 9 0.895689 1 C pz
146 -0.860280 7 H s 19 -0.799823 1 C dxy
54 0.782021 2 C dxy 170 0.727520 9 H py
Vector 173 Occ=0.000000D+00 E= 5.044388D+00
MO Center= -1.7D+00, -9.2D-02, -2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.324595 2 C s 109 -2.664387 4 C s
39 -1.601357 2 C s 9 -1.242353 1 C pz
14 -1.073062 1 C s 55 -0.972025 2 C dxz
146 -0.963038 7 H s 156 0.954146 8 H s
8 0.936502 1 C py 161 -0.849832 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.677289D+00
MO Center= 4.4D-01, -1.3D+00, -1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.275133 4 C s 105 5.537057 4 C s
43 -5.043986 2 C s 39 4.091290 2 C s
113 -2.911816 4 C dxx 116 -2.923398 4 C dyy
118 -2.901608 4 C dzz 35 2.506962 2 C s
14 2.264045 1 C s 119 -2.200799 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.786170D+00
MO Center= -4.0D-01, -4.2D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.690786 2 C s 35 4.654529 2 C s
6 3.909199 1 C s 105 -3.752717 4 C s
10 2.784598 1 C s 43 -2.753999 2 C s
47 -2.572184 2 C dxx 52 -2.542915 2 C dzz
50 -2.504437 2 C dyy 53 -2.397393 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.812042D+00
MO Center= -1.1D+00, -3.9D-01, -4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.191893 1 C s 6 5.267655 1 C s
39 -4.787448 2 C s 21 -2.729212 1 C dyy
23 -2.728554 1 C dzz 18 -2.665591 1 C dxx
105 2.624269 4 C s 35 -2.477867 2 C s
27 -2.353974 1 C dyy 29 -2.360787 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440775D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.999208 3 Cl s 63 4.803683 3 Cl s
61 -3.154063 3 Cl s 84 -2.575886 3 Cl dxx
87 -2.579169 3 Cl dyy 89 -2.577172 3 Cl dzz
90 -1.996098 3 Cl dxx 95 -1.991061 3 Cl dzz
93 -1.978164 3 Cl dyy 80 -1.499152 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613107D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.871978 3 Cl pz 67 2.847392 3 Cl pz
73 -2.046992 3 Cl pz 43 1.528171 2 C s
68 -1.465833 3 Cl px 65 -1.453197 3 Cl px
69 -1.248953 3 Cl py 66 -1.238149 3 Cl py
76 1.123326 3 Cl pz 71 1.043369 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617798D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.819599 3 Cl px 65 2.796473 3 Cl px
71 -2.013865 3 Cl px 69 -1.914328 3 Cl py
66 -1.898756 3 Cl py 72 1.369195 3 Cl py
74 1.108730 3 Cl px 109 -0.874601 4 C s
75 -0.763060 3 Cl py 43 0.653420 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731812D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.685706 3 Cl py 69 2.679234 3 Cl py
72 -2.102282 3 Cl py 43 -2.010707 2 C s
67 1.890958 3 Cl pz 70 1.886223 3 Cl pz
39 1.628860 2 C s 75 1.581405 3 Cl py
73 -1.482589 3 Cl pz 65 1.415381 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.461992D+01
MO Center= 4.9D-01, -1.4D+00, -1.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.120768 4 C s 101 5.743319 4 C s
43 -4.871756 2 C s 97 -4.221039 4 C s
39 3.444120 2 C s 118 -2.566376 4 C dzz
116 -2.544883 4 C dyy 113 -2.529202 4 C dxx
14 2.492471 1 C s 124 -2.486884 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496304D+01
MO Center= -1.4D+00, -3.2D-01, -4.6D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.576202 1 C s 6 5.562645 1 C s
2 -4.206577 1 C s 39 3.697118 2 C s
18 -2.571886 1 C dxx 24 -2.583877 1 C dxx
21 -2.542747 1 C dyy 23 -2.548997 1 C dzz
27 -2.462406 1 C dyy 29 -2.402835 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537232D+01
MO Center= -1.8D-01, -3.9D-01, -4.7D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.568522 2 C s 10 -5.190240 1 C s
35 4.298763 2 C s 105 -4.126514 4 C s
31 -4.068925 2 C s 56 -3.070285 2 C dyy
53 -3.008745 2 C dxx 58 -3.012919 2 C dzz
52 -2.505981 2 C dzz 47 -2.471234 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214100D+02
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978663 3 Cl s 61 -1.764251 3 Cl s
59 -1.555369 3 Cl s 64 1.149104 3 Cl s
63 1.090872 3 Cl s 62 0.779504 3 Cl s
84 -0.618462 3 Cl dxx 87 -0.619158 3 Cl dyy
89 -0.618686 3 Cl dzz 90 -0.453336 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026559D+02
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061755D+01
MO Center= -4.0D-02, -2.9D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566574 2 C s 31 0.453179 2 C s
39 0.069058 2 C s 35 0.025840 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055867D+01
MO Center= 5.5D-01, -1.6D+00, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566427 4 C s 97 0.452717 4 C s
105 0.055383 4 C s 101 0.033429 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054786D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566351 1 C s 2 0.453593 1 C s
10 0.052613 1 C s 6 0.030811 1 C s
Vector 5 Occ=1.000000D+00 E=-9.798451D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615776 3 Cl s 61 0.498255 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025312 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522946D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.907179 3 Cl py 67 0.716306 3 Cl pz
65 0.443734 3 Cl px 69 0.245925 3 Cl py
70 0.194178 3 Cl pz 68 0.120291 3 Cl px
72 0.033959 3 Cl py 73 0.026783 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516936D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.155786 3 Cl px 66 -0.316876 3 Cl py
67 -0.314590 3 Cl pz 68 0.313169 3 Cl px
69 -0.085859 3 Cl py 70 -0.085239 3 Cl pz
71 0.041678 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516870D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960432 3 Cl pz 66 -0.781382 3 Cl py
70 0.260233 3 Cl pz 69 -0.211723 3 Cl py
65 0.047188 3 Cl px 73 0.034637 3 Cl pz
72 -0.028207 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.638988D-01
MO Center= 1.5D-01, 2.6D-01, -9.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.458246 3 Cl s 35 0.312143 2 C s
62 -0.268489 3 Cl s 64 0.156333 3 Cl s
6 0.145129 1 C s 61 -0.139591 3 Cl s
31 -0.107673 2 C s 101 0.106398 4 C s
80 0.099293 3 Cl s 105 0.077247 4 C s
Vector 10 Occ=1.000000D+00 E=-8.500243D-01
MO Center= -2.8D-01, 9.6D-02, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.454479 3 Cl s 6 -0.282543 1 C s
62 -0.265772 3 Cl s 35 -0.191313 2 C s
64 0.186730 3 Cl s 61 -0.138371 3 Cl s
101 -0.132723 4 C s 2 0.100431 1 C s
10 -0.085500 1 C s 80 0.085547 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.707021D-01
MO Center= -3.7D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.315228 4 C s 6 0.299358 1 C s
105 -0.171393 4 C s 35 -0.135427 2 C s
97 0.117415 4 C s 10 0.111620 1 C s
63 0.108812 3 Cl s 2 -0.104822 1 C s
36 -0.095469 2 C px 37 0.078863 2 C py
Vector 12 Occ=1.000000D+00 E=-6.569482D-01
MO Center= 3.5D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297565 2 C s 101 -0.239622 4 C s
63 -0.155791 3 Cl s 105 -0.142327 4 C s
6 -0.133730 1 C s 39 0.118911 2 C s
176 0.116252 10 H s 64 -0.104751 3 Cl s
175 0.102230 10 H s 31 -0.095230 2 C s
Vector 13 Occ=1.000000D+00 E=-5.420419D-01
MO Center= -4.2D-01, -3.7D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.203909 2 C pz 9 0.156851 1 C pz
43 -0.143654 2 C s 42 0.142462 2 C pz
34 0.132023 2 C pz 176 -0.124279 10 H s
5 0.107936 1 C pz 75 -0.106909 3 Cl py
146 -0.102687 7 H s 156 0.099941 8 H s
Vector 14 Occ=1.000000D+00 E=-5.339041D-01
MO Center= -3.8D-02, -6.8D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.163842 4 C px 136 -0.162376 6 H s
75 0.148984 3 Cl py 64 0.134901 3 Cl s
8 -0.130688 1 C py 126 0.121401 5 H s
98 -0.120715 4 C px 135 -0.111459 6 H s
37 -0.104194 2 C py 63 0.102248 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.058925D-01
MO Center= -5.0D-01, -7.9D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.170092 4 C py 126 -0.157833 5 H s
166 0.151909 9 H s 36 0.150973 2 C px
8 -0.149432 1 C py 74 0.149306 3 Cl px
7 -0.125370 1 C px 99 0.121726 4 C py
37 -0.118516 2 C py 125 -0.111163 5 H s
Vector 16 Occ=1.000000D+00 E=-4.520267D-01
MO Center= -7.2D-01, -5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185208 1 C pz 156 0.183439 8 H s
36 0.168553 2 C px 7 -0.155717 1 C px
13 0.136128 1 C pz 40 0.134433 2 C px
155 0.134211 8 H s 5 0.127119 1 C pz
76 -0.123583 3 Cl pz 43 0.116858 2 C s
Vector 17 Occ=1.000000D+00 E=-4.402662D-01
MO Center= -7.5D-01, -3.3D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.201037 1 C py 146 0.197045 7 H s
12 0.158477 1 C py 37 -0.152148 2 C py
145 0.145722 7 H s 4 0.138342 1 C py
136 -0.127880 6 H s 102 -0.126493 4 C px
76 0.120908 3 Cl pz 103 0.107583 4 C py
Vector 18 Occ=1.000000D+00 E=-4.280342D-01
MO Center= -1.4D-01, -2.9D-02, -5.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.285428 3 Cl py 76 0.199228 3 Cl pz
66 -0.182866 3 Cl py 64 0.142650 3 Cl s
78 0.138062 3 Cl py 72 0.136153 3 Cl py
166 -0.132978 9 H s 38 -0.132191 2 C pz
67 -0.128137 3 Cl pz 9 0.123129 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.604282D-01
MO Center= 4.6D-01, 8.3D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.458070 3 Cl px 77 0.322620 3 Cl px
65 -0.281173 3 Cl px 75 -0.261640 3 Cl py
71 0.214048 3 Cl px 78 -0.187283 3 Cl py
66 0.160303 3 Cl py 72 -0.121980 3 Cl py
76 0.092881 3 Cl pz 7 0.087125 1 C px
Vector 20 Occ=1.000000D+00 E=-3.577258D-01
MO Center= 4.9D-01, 8.4D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.422517 3 Cl pz 79 0.296023 3 Cl pz
67 -0.259000 3 Cl pz 75 -0.234133 3 Cl py
74 -0.219684 3 Cl px 73 0.197313 3 Cl pz
78 -0.157212 3 Cl py 77 -0.151549 3 Cl px
66 0.143173 3 Cl py 176 0.137896 10 H s
Vector 21 Occ=0.000000D+00 E=-4.897673D-02
MO Center= 3.6D-01, -1.5D+00, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.074871 2 C s 80 -1.292147 3 Cl s
14 -0.833697 1 C s 46 0.620327 2 C pz
105 0.385861 4 C s 112 0.376619 4 C pz
39 -0.358917 2 C s 108 0.360467 4 C pz
45 0.316629 2 C py 82 0.314342 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.557419D-03
MO Center= -6.5D-01, -1.3D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.618535 1 C s 43 -2.921037 2 C s
109 2.232200 4 C s 178 -1.447267 10 H s
168 -1.426497 9 H s 46 -1.106644 2 C pz
80 1.073442 3 Cl s 128 -0.993030 5 H s
44 0.751060 2 C px 148 -0.674509 7 H s
Vector 23 Occ=0.000000D+00 E= 1.932381D-02
MO Center= -1.9D-01, -1.2D+00, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.293387 4 C s 148 -2.301926 7 H s
14 2.196492 1 C s 138 2.132838 6 H s
43 2.102452 2 C s 128 1.575304 5 H s
80 -1.366663 3 Cl s 178 -0.970268 10 H s
110 -0.759692 4 C px 168 -0.748011 9 H s
Vector 24 Occ=0.000000D+00 E= 2.018369D-02
MO Center= -6.7D-01, -8.4D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.048216 2 C s 14 -5.541488 1 C s
178 -3.344905 10 H s 168 1.730994 9 H s
128 1.585767 5 H s 138 -1.416724 6 H s
109 -1.366503 4 C s 46 -1.127889 2 C pz
158 1.061405 8 H s 110 1.020423 4 C px
Vector 25 Occ=0.000000D+00 E= 2.956338D-02
MO Center= -1.1D+00, -7.9D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.591932 2 C s 14 -2.921844 1 C s
138 2.814720 6 H s 158 2.476170 8 H s
128 -2.268348 5 H s 168 -1.973394 9 H s
148 1.830398 7 H s 109 -1.436750 4 C s
110 -1.369847 4 C px 178 -1.319428 10 H s
Vector 26 Occ=0.000000D+00 E= 4.047184D-02
MO Center= 1.2D-01, 4.9D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.822889 2 C s 109 -4.584624 4 C s
80 -4.306573 3 Cl s 14 -2.549921 1 C s
158 -2.189186 8 H s 138 1.757381 6 H s
46 1.687208 2 C pz 148 1.677015 7 H s
82 1.479577 3 Cl py 168 1.138695 9 H s
Vector 27 Occ=0.000000D+00 E= 5.000867D-02
MO Center= -5.0D-01, -5.8D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.692503 2 C s 109 -7.526338 4 C s
148 4.169092 7 H s 158 -2.922964 8 H s
45 -2.517716 2 C py 128 2.414214 5 H s
14 -2.278406 1 C s 80 2.242454 3 Cl s
110 1.983622 4 C px 168 -1.736706 9 H s
Vector 28 Occ=0.000000D+00 E= 5.116473D-02
MO Center= -3.4D-01, -1.1D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.599159 5 H s 138 -4.336502 6 H s
168 -4.294735 9 H s 14 3.357912 1 C s
110 2.656954 4 C px 148 2.264913 7 H s
43 -1.877177 2 C s 16 -1.675258 1 C py
178 1.087338 10 H s 15 1.073686 1 C px
Vector 29 Occ=0.000000D+00 E= 7.304915D-02
MO Center= -5.7D-01, -5.1D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.243468 2 C s 109 -9.689582 4 C s
14 -8.839768 1 C s 15 -3.819583 1 C px
46 3.524143 2 C pz 111 -3.357930 4 C py
178 3.124265 10 H s 45 -2.836171 2 C py
168 -2.390743 9 H s 158 2.176154 8 H s
Vector 30 Occ=0.000000D+00 E= 8.468854D-02
MO Center= -2.0D-01, -4.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.096178 2 C s 14 -4.225170 1 C s
45 -3.748605 2 C py 109 -3.617143 4 C s
111 -2.214718 4 C py 16 2.105534 1 C py
128 -1.823761 5 H s 158 1.676629 8 H s
80 1.463259 3 Cl s 17 -1.271044 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.838953D-02
MO Center= -1.8D-03, -7.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.954332 2 C s 109 -8.095923 4 C s
14 -3.859957 1 C s 80 -3.181054 3 Cl s
111 -2.521997 4 C py 158 2.357757 8 H s
46 2.282349 2 C pz 17 -2.009689 1 C pz
178 1.579609 10 H s 112 1.371392 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.068393D-01
MO Center= -4.1D-01, -8.0D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.243981 2 C s 14 -13.538637 1 C s
109 -13.581154 4 C s 44 -5.131519 2 C px
128 4.764034 5 H s 15 -4.083751 1 C px
45 -3.990487 2 C py 110 2.846820 4 C px
16 2.228731 1 C py 17 1.955890 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.112506D-01
MO Center= 2.7D-02, -5.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.887801 2 C s 80 -4.877950 3 Cl s
109 -3.854130 4 C s 14 -3.610121 1 C s
46 3.216165 2 C pz 168 2.988878 9 H s
138 -2.861935 6 H s 111 -2.786702 4 C py
158 -2.766291 8 H s 44 2.275276 2 C px
Vector 34 Occ=0.000000D+00 E= 1.154306D-01
MO Center= -1.7D-01, 3.3D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.000597 4 C s 14 -12.338790 1 C s
44 -7.682681 2 C px 15 -5.721811 1 C px
45 4.243341 2 C py 111 4.218830 4 C py
168 -3.447219 9 H s 43 2.575200 2 C s
128 2.172449 5 H s 110 -1.647180 4 C px
Vector 35 Occ=0.000000D+00 E= 1.202462D-01
MO Center= 4.7D-01, 6.6D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.422011 4 C s 14 -9.371839 1 C s
43 8.182899 2 C s 44 -7.054172 2 C px
45 3.751919 2 C py 80 -3.010239 3 Cl s
15 -2.606577 1 C px 110 1.870988 4 C px
39 -1.731953 2 C s 82 1.709265 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.264962D-01
MO Center= 5.9D-02, 4.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.384436 1 C s 109 -15.064689 4 C s
44 6.648287 2 C px 46 6.072294 2 C pz
45 -5.222593 2 C py 111 -4.429916 4 C py
15 4.366079 1 C px 17 -3.516882 1 C pz
158 3.222503 8 H s 16 3.008232 1 C py
Vector 37 Occ=0.000000D+00 E= 1.306557D-01
MO Center= -7.1D-02, -7.1D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.095330 2 C s 80 -11.107155 3 Cl s
46 6.298006 2 C pz 45 5.305801 2 C py
109 -4.026676 4 C s 83 2.606686 3 Cl pz
14 -2.539927 1 C s 17 -2.541719 1 C pz
44 2.488620 2 C px 112 -1.672417 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.358163D-01
MO Center= -6.8D-01, -3.3D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.437846 1 C s 44 6.712883 2 C px
109 -5.566446 4 C s 178 -4.943417 10 H s
46 -4.198003 2 C pz 43 3.470273 2 C s
111 -3.188401 4 C py 148 -2.102030 7 H s
158 -2.068091 8 H s 168 -1.854607 9 H s
Vector 39 Occ=0.000000D+00 E= 1.494968D-01
MO Center= -4.4D-01, -1.2D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.255374 1 C s 43 -8.316558 2 C s
109 -7.765168 4 C s 178 5.568109 10 H s
46 4.334898 2 C pz 44 4.204009 2 C px
168 -3.803961 9 H s 158 -3.143813 8 H s
80 -2.328551 3 Cl s 16 -2.236633 1 C py
Vector 40 Occ=0.000000D+00 E= 1.525501D-01
MO Center= -5.7D-01, 3.3D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.861324 2 C s 109 -14.790918 4 C s
80 -4.799010 3 Cl s 14 -4.590757 1 C s
178 -4.125825 10 H s 44 3.979173 2 C px
148 3.766948 7 H s 158 3.074738 8 H s
45 -2.762428 2 C py 168 -2.534920 9 H s
Vector 41 Occ=0.000000D+00 E= 1.580853D-01
MO Center= 5.3D-01, -7.4D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.630549 1 C s 43 -12.039829 2 C s
138 -8.451046 6 H s 110 7.247716 4 C px
15 6.950090 1 C px 148 5.481350 7 H s
17 4.123167 1 C pz 46 -3.933364 2 C pz
16 -3.406001 1 C py 80 3.107628 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.640762D-01
MO Center= 3.0D-01, -8.7D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.905775 2 C s 14 -16.438131 1 C s
109 -11.515470 4 C s 128 -8.717411 5 H s
111 -8.070060 4 C py 138 6.885751 6 H s
80 -5.020841 3 Cl s 110 -4.923487 4 C px
168 3.797526 9 H s 148 3.097676 7 H s
Vector 43 Occ=0.000000D+00 E= 1.805106D-01
MO Center= -5.4D-01, -1.5D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.072025 2 C s 109 -19.934031 4 C s
80 -8.848848 3 Cl s 110 6.666120 4 C px
128 6.187646 5 H s 158 -5.418663 8 H s
14 -5.143316 1 C s 148 4.158619 7 H s
17 3.749802 1 C pz 45 -3.080137 2 C py
Vector 44 Occ=0.000000D+00 E= 1.842663D-01
MO Center= -8.8D-01, -2.5D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.807559 2 C s 109 -22.074585 4 C s
14 -11.661813 1 C s 45 -7.970831 2 C py
80 6.695251 3 Cl s 168 -6.675866 9 H s
110 5.515893 4 C px 148 5.141721 7 H s
16 -4.484570 1 C py 46 3.693920 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.141780D-01
MO Center= -1.1D+00, -1.1D+00, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.350886 2 C s 14 -9.074171 1 C s
109 -8.007011 4 C s 80 -5.350610 3 Cl s
105 -3.658254 4 C s 15 -3.252313 1 C px
158 -2.392588 8 H s 127 2.361891 5 H s
168 2.339556 9 H s 44 -1.980086 2 C px
Vector 46 Occ=0.000000D+00 E= 2.243458D-01
MO Center= -6.4D-01, -2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.173943 2 C s 109 -25.941168 4 C s
14 -23.826452 1 C s 80 -10.705530 3 Cl s
46 9.153563 2 C pz 44 -5.441817 2 C px
15 -5.034749 1 C px 45 -4.979455 2 C py
110 4.183657 4 C px 178 4.070230 10 H s
Vector 47 Occ=0.000000D+00 E= 2.417811D-01
MO Center= -3.4D-01, -1.4D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.368751 3 Cl s 109 -10.598899 4 C s
45 -8.361332 2 C py 43 -7.786315 2 C s
14 5.849412 1 C s 46 -4.198700 2 C pz
111 -4.105297 4 C py 82 -3.801485 3 Cl py
105 3.737367 4 C s 64 -3.135597 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.567013D-01
MO Center= -2.2D-01, -3.9D-01, -4.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.049525 2 C s 14 -9.250296 1 C s
80 -7.476394 3 Cl s 177 -3.988542 10 H s
110 3.131816 4 C px 15 -2.726051 1 C px
138 -2.580708 6 H s 39 -2.318046 2 C s
44 -2.230873 2 C px 128 2.059549 5 H s
Vector 49 Occ=0.000000D+00 E= 2.743420D-01
MO Center= 5.7D-02, -6.7D-01, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.449347 2 C s 14 -15.454014 1 C s
109 -9.019699 4 C s 80 -5.308899 3 Cl s
110 -5.304534 4 C px 10 -5.014604 1 C s
111 -4.700454 4 C py 44 4.399183 2 C px
138 4.037839 6 H s 128 -3.642648 5 H s
Vector 50 Occ=0.000000D+00 E= 2.994035D-01
MO Center= -9.0D-01, -4.5D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.783434 1 C s 109 -8.611086 4 C s
39 -7.005672 2 C s 10 6.488561 1 C s
157 -4.747839 8 H s 46 3.858917 2 C pz
147 -3.848416 7 H s 167 -3.631788 9 H s
105 3.408996 4 C s 111 -3.408612 4 C py
Vector 51 Occ=0.000000D+00 E= 3.101321D-01
MO Center= -1.5D-01, -9.0D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.116313 4 C s 110 -6.818246 4 C px
45 5.105988 2 C py 10 5.015877 1 C s
43 -4.661504 2 C s 138 4.235050 6 H s
127 -4.067295 5 H s 137 3.413650 6 H s
112 -3.193386 4 C pz 147 -3.107801 7 H s
Vector 52 Occ=0.000000D+00 E= 3.349580D-01
MO Center= -2.1D-01, -4.6D-01, -7.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.966270 2 C s 109 -27.093704 4 C s
80 -15.562974 3 Cl s 177 -6.755302 10 H s
39 6.177009 2 C s 110 5.946060 4 C px
14 -5.461361 1 C s 178 -4.367889 10 H s
105 -4.308161 4 C s 157 -3.999328 8 H s
Vector 53 Occ=0.000000D+00 E= 4.132433D-01
MO Center= -7.2D-01, 4.6D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.367402 1 C s 105 -5.442744 4 C s
6 -2.630442 1 C s 167 -2.621045 9 H s
39 2.153431 2 C s 16 -2.018902 1 C py
168 -1.533678 9 H s 27 -1.498285 1 C dyy
101 1.498554 4 C s 29 -1.448917 1 C dzz
Vector 54 Occ=0.000000D+00 E= 4.257164D-01
MO Center= -9.4D-02, 5.7D-01, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.641713 2 C s 14 -8.728298 1 C s
109 -7.611791 4 C s 64 3.784119 3 Cl s
80 -3.481431 3 Cl s 39 -3.383831 2 C s
10 -3.123060 1 C s 105 -2.373253 4 C s
82 1.869242 3 Cl py 78 -1.670369 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.355031D-01
MO Center= 1.9D-01, -2.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.196890 2 C s 109 -9.846483 4 C s
105 -9.557795 4 C s 14 -5.983567 1 C s
46 4.498050 2 C pz 80 -4.356070 3 Cl s
45 -3.958059 2 C py 110 3.704781 4 C px
101 3.452648 4 C s 44 -3.054252 2 C px
Vector 56 Occ=0.000000D+00 E= 4.399375D-01
MO Center= -3.7D-01, -4.4D-01, -3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.083281 4 C s 43 -5.328659 2 C s
111 4.768791 4 C py 128 4.418664 5 H s
10 4.268932 1 C s 110 3.324889 4 C px
44 -3.199518 2 C px 138 -2.847147 6 H s
14 -2.429033 1 C s 127 2.369405 5 H s
Vector 57 Occ=0.000000D+00 E= 4.726573D-01
MO Center= -2.5D-01, 3.2D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.600421 1 C s 109 3.548127 4 C s
46 -2.807404 2 C pz 105 -2.730521 4 C s
14 2.382453 1 C s 43 2.365951 2 C s
158 -2.238117 8 H s 17 2.093242 1 C pz
177 -1.769588 10 H s 147 -1.610487 7 H s
Vector 58 Occ=0.000000D+00 E= 4.876661D-01
MO Center= 3.7D-01, -8.6D-02, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.888136 2 C s 14 -10.621944 1 C s
105 -9.101190 4 C s 39 6.890825 2 C s
80 -5.997045 3 Cl s 10 -5.422310 1 C s
109 4.475206 4 C s 44 -3.344859 2 C px
101 2.835188 4 C s 6 1.982459 1 C s
Vector 59 Occ=0.000000D+00 E= 4.916059D-01
MO Center= 1.8D-01, -5.6D-02, 2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.957670 4 C s 43 15.900995 2 C s
45 -3.944890 2 C py 14 -3.085993 1 C s
80 -2.948768 3 Cl s 10 -2.682950 1 C s
46 2.475341 2 C pz 105 2.364032 4 C s
128 1.993853 5 H s 78 1.754053 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.993081D-01
MO Center= 2.5D-01, 5.9D-02, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.057410 2 C s 10 -3.359851 1 C s
105 3.270263 4 C s 138 3.057782 6 H s
109 -3.030412 4 C s 14 -2.806441 1 C s
110 -1.886419 4 C px 46 -1.792034 2 C pz
77 1.566057 3 Cl px 137 1.505769 6 H s
Vector 61 Occ=0.000000D+00 E= 5.097255D-01
MO Center= -7.7D-03, -4.3D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.865150 2 C s 14 12.420075 1 C s
43 -12.047978 2 C s 10 -10.237208 1 C s
46 -4.321292 2 C pz 105 -4.248886 4 C s
109 4.208919 4 C s 44 3.882515 2 C px
35 -3.705867 2 C s 6 2.744685 1 C s
Vector 62 Occ=0.000000D+00 E= 5.148423D-01
MO Center= -4.2D-01, 2.0D-01, -7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.551524 1 C s 14 -6.718227 1 C s
109 6.472501 4 C s 46 -3.994176 2 C pz
44 -2.884809 2 C px 17 2.555738 1 C pz
40 2.497665 2 C px 168 2.253566 9 H s
6 -2.089487 1 C s 178 -1.542400 10 H s
Vector 63 Occ=0.000000D+00 E= 5.332686D-01
MO Center= 2.1D-01, -2.7D-01, 9.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.459213 2 C s 39 -5.356719 2 C s
41 2.571475 2 C py 80 -2.452707 3 Cl s
44 2.148689 2 C px 128 -2.060221 5 H s
110 -1.819795 4 C px 178 -1.790235 10 H s
107 1.774038 4 C py 16 1.720957 1 C py
Vector 64 Occ=0.000000D+00 E= 5.547059D-01
MO Center= -7.2D-02, -1.9D-01, -5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.349897 2 C s 14 -8.835338 1 C s
105 -5.967930 4 C s 39 -5.128893 2 C s
64 -3.505751 3 Cl s 109 -3.472581 4 C s
10 -2.574473 1 C s 15 -2.316118 1 C px
137 1.950681 6 H s 158 1.878937 8 H s
Vector 65 Occ=0.000000D+00 E= 5.604164D-01
MO Center= 1.1D-01, -7.5D-01, -3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.382076 2 C s 39 9.340408 2 C s
105 -8.098917 4 C s 80 -6.524023 3 Cl s
14 -5.292020 1 C s 109 -3.983589 4 C s
10 -3.628838 1 C s 177 -3.442323 10 H s
35 -2.732363 2 C s 101 2.479040 4 C s
Vector 66 Occ=0.000000D+00 E= 5.718771D-01
MO Center= -6.6D-01, -3.0D-01, 2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.463313 1 C s 43 -6.097779 2 C s
109 5.250913 4 C s 80 -4.430606 3 Cl s
64 3.909113 3 Cl s 14 3.819917 1 C s
110 -3.210274 4 C px 6 -3.142952 1 C s
105 -2.620649 4 C s 44 2.551517 2 C px
Vector 67 Occ=0.000000D+00 E= 5.812083D-01
MO Center= -4.7D-01, -7.2D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.678155 2 C s 39 7.452066 2 C s
10 -6.159333 1 C s 109 -4.815757 4 C s
80 -3.526783 3 Cl s 46 2.119338 2 C pz
148 -2.035611 7 H s 35 -1.971494 2 C s
177 -1.930795 10 H s 6 1.714598 1 C s
Vector 68 Occ=0.000000D+00 E= 5.881313D-01
MO Center= -8.2D-01, -5.1D-01, -4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.465976 2 C s 10 -4.276277 1 C s
105 -3.972587 4 C s 109 3.463986 4 C s
177 -2.501562 10 H s 12 -2.350929 1 C py
157 2.323126 8 H s 147 2.088741 7 H s
13 -1.778589 1 C pz 35 -1.766752 2 C s
Vector 69 Occ=0.000000D+00 E= 5.999832D-01
MO Center= -9.1D-01, -7.3D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.334286 2 C s 109 -7.649968 4 C s
39 4.489114 2 C s 105 -4.120163 4 C s
14 -3.552354 1 C s 11 -3.343466 1 C px
168 2.801123 9 H s 111 -2.610978 4 C py
80 -2.549550 3 Cl s 46 2.378531 2 C pz
Vector 70 Occ=0.000000D+00 E= 6.039376D-01
MO Center= -4.5D-01, -4.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.599885 2 C s 10 -4.776780 1 C s
43 -4.610274 2 C s 44 3.086047 2 C px
109 3.002390 4 C s 105 2.597719 4 C s
178 -2.290419 10 H s 157 2.206917 8 H s
11 -2.165347 1 C px 40 -2.001793 2 C px
Vector 71 Occ=0.000000D+00 E= 6.118177D-01
MO Center= -3.9D-01, -7.4D-01, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.361248 2 C s 43 7.537528 2 C s
105 -5.569145 4 C s 14 -5.387000 1 C s
80 -3.835109 3 Cl s 177 -3.031971 10 H s
10 -2.833878 1 C s 35 -2.695483 2 C s
167 2.177972 9 H s 158 2.128949 8 H s
Vector 72 Occ=0.000000D+00 E= 6.270045D-01
MO Center= 2.3D-01, -2.8D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.002918 2 C s 64 -5.735429 3 Cl s
10 4.236383 1 C s 109 -3.642945 4 C s
14 -3.488392 1 C s 80 2.751300 3 Cl s
39 2.705297 2 C s 177 -2.238779 10 H s
63 2.081876 3 Cl s 44 -1.722494 2 C px
Vector 73 Occ=0.000000D+00 E= 6.345768D-01
MO Center= 1.3D-01, -4.4D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.379210 2 C s 109 -9.348256 4 C s
64 -7.500594 3 Cl s 14 -5.852688 1 C s
39 5.441643 2 C s 177 -3.810820 10 H s
80 3.027213 3 Cl s 63 2.667915 3 Cl s
107 -2.385861 4 C py 10 -2.183209 1 C s
Vector 74 Occ=0.000000D+00 E= 6.508322D-01
MO Center= 1.2D-01, -1.2D+00, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.943872 2 C s 109 -10.842901 4 C s
39 7.225570 2 C s 110 5.233393 4 C px
137 -4.436408 6 H s 127 4.105584 5 H s
106 3.861834 4 C px 64 -3.512723 3 Cl s
45 -3.246018 2 C py 157 -2.567009 8 H s
Vector 75 Occ=0.000000D+00 E= 6.751038D-01
MO Center= -5.0D-02, -7.2D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.930928 1 C s 105 8.137014 4 C s
43 -7.425503 2 C s 39 -7.079632 2 C s
109 -6.831996 4 C s 80 5.987613 3 Cl s
64 -4.181538 3 Cl s 41 3.875414 2 C py
45 -3.860123 2 C py 107 3.439886 4 C py
Vector 76 Occ=0.000000D+00 E= 6.925859D-01
MO Center= -7.3D-01, -4.2D-01, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.802123 1 C s 39 9.884294 2 C s
105 -8.239589 4 C s 80 -5.364555 3 Cl s
10 5.121346 1 C s 157 -4.498580 8 H s
147 -3.936924 7 H s 109 3.524717 4 C s
41 -3.216938 2 C py 107 -3.102047 4 C py
Vector 77 Occ=0.000000D+00 E= 7.326254D-01
MO Center= -3.0D-01, -2.8D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.893142 2 C s 109 -16.447719 4 C s
39 -15.547807 2 C s 80 -9.621701 3 Cl s
14 -6.710604 1 C s 10 6.655196 1 C s
35 4.951938 2 C s 177 -3.814423 10 H s
105 3.564859 4 C s 46 3.307846 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.438437D-01
MO Center= 1.0D-02, -4.5D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.241637 1 C s 14 -5.425660 1 C s
64 -4.251910 3 Cl s 40 4.216628 2 C px
80 3.147467 3 Cl s 11 2.915252 1 C px
39 -2.853801 2 C s 6 -2.388887 1 C s
110 -2.084976 4 C px 105 -1.718943 4 C s
Vector 79 Occ=0.000000D+00 E= 7.776255D-01
MO Center= -2.8D-03, -2.2D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.444590 2 C s 105 -2.936298 4 C s
107 -2.519863 4 C py 106 -2.034027 4 C px
12 1.979579 1 C py 40 1.738212 2 C px
126 -1.741860 5 H s 128 1.708083 5 H s
109 1.557128 4 C s 111 1.557167 4 C py
Vector 80 Occ=0.000000D+00 E= 8.036306D-01
MO Center= -4.2D-01, 1.1D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.946479 2 C s 14 -11.612889 1 C s
39 -10.873655 2 C s 10 8.697605 1 C s
80 -4.260187 3 Cl s 11 2.925955 1 C px
35 2.808143 2 C s 64 2.760769 3 Cl s
15 -2.524993 1 C px 6 -2.304081 1 C s
Vector 81 Occ=0.000000D+00 E= 8.521827D-01
MO Center= -2.9D-01, -5.8D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.457712 2 C s 109 -7.631690 4 C s
39 -4.997967 2 C s 64 3.848392 3 Cl s
105 3.491769 4 C s 80 -3.176805 3 Cl s
14 -2.752274 1 C s 10 -2.328669 1 C s
40 -1.870851 2 C px 42 -1.800019 2 C pz
Vector 82 Occ=0.000000D+00 E= 8.811967D-01
MO Center= -1.1D-01, -1.9D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.519947 2 C s 64 6.710988 3 Cl s
39 -5.808205 2 C s 80 -3.686875 3 Cl s
109 -3.660905 4 C s 63 -2.471505 3 Cl s
14 -2.012980 1 C s 106 -1.674714 4 C px
35 1.594150 2 C s 95 -1.528858 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.063157D-01
MO Center= -1.3D-01, -4.7D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.103716 2 C s 64 -3.681687 3 Cl s
109 -3.205912 4 C s 41 1.971286 2 C py
105 1.774667 4 C s 110 1.760255 4 C px
42 -1.486725 2 C pz 63 1.353761 3 Cl s
176 -1.253254 10 H s 106 -1.131132 4 C px
Vector 84 Occ=0.000000D+00 E= 9.402528D-01
MO Center= -2.0D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.014517 2 C s 40 -2.500381 2 C px
109 -2.509834 4 C s 106 2.014207 4 C px
80 -1.661873 3 Cl s 107 1.609028 4 C py
136 -1.432311 6 H s 10 -1.168620 1 C s
138 1.129554 6 H s 46 1.090257 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.852815D-01
MO Center= -8.2D-02, -9.6D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.261640 2 C s 64 -2.578920 3 Cl s
10 -2.440241 1 C s 109 -2.133700 4 C s
43 -1.606294 2 C s 14 1.545445 1 C s
41 -1.302117 2 C py 80 1.168346 3 Cl s
101 -1.065502 4 C s 58 -1.010465 2 C dzz
Vector 86 Occ=0.000000D+00 E= 9.968063D-01
MO Center= -2.6D-01, -9.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.657177 2 C s 109 -3.857447 4 C s
39 2.998440 2 C s 10 -1.976227 1 C s
40 -1.835514 2 C px 80 -1.792354 3 Cl s
42 1.778179 2 C pz 11 -1.616244 1 C px
64 -1.365977 3 Cl s 46 1.338568 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.045764D+00
MO Center= -3.8D-01, -3.9D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015227 1 C s 64 -3.027788 3 Cl s
43 -2.266936 2 C s 6 -2.145764 1 C s
39 -1.656032 2 C s 105 1.563318 4 C s
40 -1.397486 2 C px 42 1.303214 2 C pz
29 -1.291134 1 C dzz 27 -1.278307 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.054427D+00
MO Center= -8.0D-02, -7.5D-01, -7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.682244 2 C s 64 -4.926384 3 Cl s
42 4.681592 2 C pz 35 -2.188591 2 C s
13 -2.032123 1 C pz 107 -1.813119 4 C py
176 1.808023 10 H s 10 -1.675403 1 C s
128 1.631903 5 H s 58 -1.419206 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.095225D+00
MO Center= -8.1D-01, -3.0D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061007 2 C s 105 -5.244117 4 C s
109 -4.933544 4 C s 14 -3.147358 1 C s
80 -2.886019 3 Cl s 46 2.783912 2 C pz
12 -1.961823 1 C py 101 1.858446 4 C s
39 1.707175 2 C s 13 1.562706 1 C pz
Vector 90 Occ=0.000000D+00 E= 1.126881D+00
MO Center= -3.9D-01, -8.4D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.925454 1 C s 43 -5.318095 2 C s
64 3.806072 3 Cl s 40 -2.156565 2 C px
44 1.967894 2 C px 63 -1.272347 3 Cl s
15 1.229216 1 C px 39 -1.196899 2 C s
177 1.173955 10 H s 123 -1.143332 4 C dyz
Vector 91 Occ=0.000000D+00 E= 1.152820D+00
MO Center= -4.7D-01, -5.4D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.133863 2 C s 41 5.075449 2 C py
109 -4.170074 4 C s 105 3.244766 4 C s
42 -3.060031 2 C pz 12 -2.585031 1 C py
39 -2.311909 2 C s 64 -2.054287 3 Cl s
45 -1.771442 2 C py 13 1.709550 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.166358D+00
MO Center= -6.8D-01, -7.0D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.683601 4 C s 13 3.421055 1 C pz
39 -2.943478 2 C s 101 -2.929409 4 C s
42 -2.405735 2 C pz 119 -2.240147 4 C dxx
124 -1.900306 4 C dzz 156 -1.816854 8 H s
109 -1.718509 4 C s 17 -1.537262 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.191575D+00
MO Center= -1.0D+00, -3.3D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.882665 2 C s 39 7.714545 2 C s
10 -6.668004 1 C s 105 -5.110043 4 C s
109 -4.260627 4 C s 64 -3.834489 3 Cl s
14 -3.813380 1 C s 80 -2.868836 3 Cl s
6 2.739085 1 C s 46 2.720233 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.226712D+00
MO Center= -6.5D-01, -6.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.794289 1 C s 41 -2.623954 2 C py
109 2.509813 4 C s 43 -2.325968 2 C s
105 -2.111603 4 C s 12 2.078687 1 C py
14 2.024706 1 C s 6 -1.508575 1 C s
29 -1.482697 1 C dzz 11 1.396080 1 C px
Vector 95 Occ=0.000000D+00 E= 1.251537D+00
MO Center= -2.8D-01, -7.3D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.518488 2 C s 105 -9.638294 4 C s
109 -5.221609 4 C s 14 -5.187260 1 C s
10 4.813803 1 C s 101 4.759482 4 C s
124 3.338053 4 C dzz 119 3.061816 4 C dxx
122 2.734409 4 C dyy 107 -2.365377 4 C py
Vector 96 Occ=0.000000D+00 E= 1.258552D+00
MO Center= -2.1D-01, -7.0D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.685774 3 Cl s 176 -2.001403 10 H s
42 -1.802551 2 C pz 107 -1.689014 4 C py
46 1.481464 2 C pz 14 -1.454915 1 C s
58 1.340968 2 C dzz 35 1.281627 2 C s
10 -1.080061 1 C s 41 -1.084783 2 C py
Vector 97 Occ=0.000000D+00 E= 1.293130D+00
MO Center= -7.6D-01, -6.8D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.194387 2 C s 10 -10.631026 1 C s
109 -7.656228 4 C s 14 -5.055343 1 C s
11 -4.355192 1 C px 80 -3.891426 3 Cl s
39 3.607854 2 C s 105 -3.471009 4 C s
27 2.927194 1 C dyy 6 2.809214 1 C s
Vector 98 Occ=0.000000D+00 E= 1.302953D+00
MO Center= -2.7D-01, -7.1D-01, -3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.041674 2 C s 105 -4.294410 4 C s
109 3.129340 4 C s 40 2.561303 2 C px
107 -2.456149 4 C py 64 -2.411058 3 Cl s
110 -2.221898 4 C px 10 2.053527 1 C s
35 -1.995805 2 C s 43 -1.991426 2 C s
Vector 99 Occ=0.000000D+00 E= 1.326349D+00
MO Center= -6.4D-01, -6.7D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.930117 4 C s 39 -7.709028 2 C s
109 -6.471588 4 C s 41 4.216155 2 C py
10 -3.601440 1 C s 107 2.848631 4 C py
45 -2.517211 2 C py 106 -2.346541 4 C px
12 1.645473 1 C py 29 1.611212 1 C dzz
Vector 100 Occ=0.000000D+00 E= 1.357395D+00
MO Center= -6.3D-01, -4.2D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.362553 2 C s 40 -5.277799 2 C px
6 -3.162718 1 C s 24 -2.903450 1 C dxx
44 2.496725 2 C px 58 -2.231087 2 C dzz
27 -2.130899 1 C dyy 14 2.102853 1 C s
176 1.667567 10 H s 35 -1.530620 2 C s
Vector 101 Occ=0.000000D+00 E= 1.377829D+00
MO Center= -5.2D-01, -4.7D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.911252 2 C s 43 -3.485850 2 C s
119 -2.355537 4 C dxx 64 -2.259770 3 Cl s
146 2.051530 7 H s 136 2.036639 6 H s
6 -1.923004 1 C s 24 -1.906891 1 C dxx
28 1.832865 1 C dyz 27 -1.745393 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.399610D+00
MO Center= -4.6D-01, -6.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.222654 1 C s 10 -2.426825 1 C s
35 -2.190483 2 C s 53 -2.023613 2 C dxx
11 1.895879 1 C px 101 1.854697 4 C s
105 -1.772056 4 C s 122 1.691217 4 C dyy
123 -1.681358 4 C dyz 40 -1.671176 2 C px
Vector 103 Occ=0.000000D+00 E= 1.431133D+00
MO Center= -3.0D-01, -9.8D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.467567 2 C s 10 -5.848345 1 C s
43 3.726335 2 C s 105 -3.284436 4 C s
101 3.145788 4 C s 122 2.838237 4 C dyy
120 -2.410767 4 C dxy 80 -2.338290 3 Cl s
177 -2.309814 10 H s 109 2.291628 4 C s
Vector 104 Occ=0.000000D+00 E= 1.462130D+00
MO Center= -4.5D-01, -4.1D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.928141 2 C s 105 -3.013331 4 C s
57 2.130664 2 C dyz 43 1.934777 2 C s
35 -1.850972 2 C s 56 -1.829620 2 C dyy
147 1.717586 7 H s 6 -1.604504 1 C s
41 -1.586691 2 C py 24 -1.488030 1 C dxx
Vector 105 Occ=0.000000D+00 E= 1.471801D+00
MO Center= -4.3D-01, -5.3D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.765128 2 C s 10 -7.229810 1 C s
39 5.850400 2 C s 109 -4.652588 4 C s
29 3.897144 1 C dzz 6 3.579850 1 C s
177 -2.945625 10 H s 14 -2.782535 1 C s
24 2.645932 1 C dxx 80 -2.594650 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.486147D+00
MO Center= -1.3D+00, -4.3D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.155651 8 H s 14 -3.655279 1 C s
10 3.308611 1 C s 13 -2.990135 1 C pz
176 -2.586883 10 H s 29 -2.513305 1 C dzz
43 2.364944 2 C s 157 2.362557 8 H s
164 -2.320007 8 H pz 9 -1.976084 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.510129D+00
MO Center= -9.0D-02, -1.0D+00, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.376723 2 C s 43 -9.147504 2 C s
10 -6.845573 1 C s 35 -3.800805 2 C s
14 3.311816 1 C s 126 3.147408 5 H s
6 3.123079 1 C s 58 -3.083766 2 C dzz
56 -3.058997 2 C dyy 120 -2.815774 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.526563D+00
MO Center= -5.4D-01, -7.5D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.907231 1 C s 14 -5.864852 1 C s
43 5.614486 2 C s 105 -3.771901 4 C s
39 3.714008 2 C s 166 3.676377 9 H s
6 -3.490492 1 C s 27 -2.732083 1 C dyy
29 -2.570811 1 C dzz 12 1.995717 1 C py
Vector 109 Occ=0.000000D+00 E= 1.544032D+00
MO Center= -3.1D-01, -9.3D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.573939 1 C s 39 -3.524440 2 C s
105 3.443019 4 C s 166 3.127557 9 H s
25 -2.585956 1 C dxy 6 -2.535474 1 C s
27 -2.244140 1 C dyy 54 -1.996432 2 C dxy
107 -1.925803 4 C py 24 -1.898594 1 C dxx
Vector 110 Occ=0.000000D+00 E= 1.562993D+00
MO Center= 1.8D-01, -6.7D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.768428 4 C s 43 9.488157 2 C s
109 -8.798720 4 C s 122 -4.207304 4 C dyy
39 -3.978692 2 C s 35 3.296781 2 C s
176 -3.289140 10 H s 58 3.157927 2 C dzz
126 2.708931 5 H s 101 -2.635737 4 C s
Vector 111 Occ=0.000000D+00 E= 1.597565D+00
MO Center= -3.5D-01, -6.4D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.044016 2 C s 109 -7.263281 4 C s
39 -5.387413 2 C s 14 -4.559851 1 C s
80 -4.078606 3 Cl s 35 3.834485 2 C s
176 -3.546213 10 H s 105 -3.456298 4 C s
10 3.149580 1 C s 58 3.073151 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.618833D+00
MO Center= -4.3D-01, -6.2D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.364827 2 C s 10 -8.293426 1 C s
43 -5.158236 2 C s 56 -3.456343 2 C dyy
35 -3.210238 2 C s 58 -3.074493 2 C dzz
109 3.038145 4 C s 105 -2.893739 4 C s
54 -2.318427 2 C dxy 53 -2.222109 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.635367D+00
MO Center= -1.3D+00, -3.6D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.342991 2 C s 14 7.995139 1 C s
105 -6.304323 4 C s 43 -3.881828 2 C s
35 -3.847708 2 C s 58 -3.140680 2 C dzz
11 -2.903311 1 C px 55 2.832872 2 C dxz
10 2.596970 1 C s 147 -2.589824 7 H s
Vector 114 Occ=0.000000D+00 E= 1.697729D+00
MO Center= -7.8D-01, -8.0D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.864257 2 C s 14 5.720961 1 C s
6 5.592008 1 C s 10 -5.009585 1 C s
27 4.149512 1 C dyy 146 -3.925786 7 H s
109 -3.731584 4 C s 136 3.339920 6 H s
29 3.080439 1 C dzz 64 -2.956639 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.772334D+00
MO Center= -9.6D-02, -7.3D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.300146 4 C s 64 4.134326 3 Cl s
126 4.124064 5 H s 136 4.038641 6 H s
119 -3.650980 4 C dxx 39 -3.315636 2 C s
122 -2.999385 4 C dyy 53 2.910362 2 C dxx
120 -2.788741 4 C dxy 55 2.325467 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806635D+00
MO Center= 5.6D-01, 9.2D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.551298 3 Cl s 80 -6.724460 3 Cl s
39 -5.710756 2 C s 95 -4.943082 3 Cl dzz
90 -4.864964 3 Cl dxx 93 -4.846452 3 Cl dyy
43 3.711487 2 C s 35 2.413336 2 C s
63 -1.828172 3 Cl s 58 1.803748 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357297D+00
MO Center= 4.2D-01, 9.3D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.134170 1 C s 74 1.940228 3 Cl px
39 1.904113 2 C s 71 -1.734122 3 Cl px
10 -1.233853 1 C s 77 -1.157045 3 Cl px
109 -1.013228 4 C s 44 0.809620 2 C px
65 0.675825 3 Cl px 35 -0.643261 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369982D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.697143 2 C s 109 -2.426342 4 C s
76 1.738293 3 Cl pz 73 -1.555270 3 Cl pz
75 -1.352176 3 Cl py 72 1.201726 3 Cl py
39 -1.072362 2 C s 79 -1.057183 3 Cl pz
80 -1.036681 3 Cl s 78 0.813684 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.449328D+00
MO Center= 5.1D-01, 9.0D-01, 4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.393828 2 C s 39 3.164507 2 C s
14 -2.285220 1 C s 10 -2.051633 1 C s
109 -1.712941 4 C s 105 -1.401666 4 C s
46 1.062778 2 C pz 85 0.912930 3 Cl dxy
6 0.787744 1 C s 64 -0.690808 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.473526D+00
MO Center= 5.3D-01, 9.2D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.211545 2 C s 105 -2.375375 4 C s
80 -1.796995 3 Cl s 109 -1.305974 4 C s
10 1.153608 1 C s 41 -1.075644 2 C py
39 1.031555 2 C s 86 -0.997902 3 Cl dxz
46 0.939353 2 C pz 88 0.804744 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.511832D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.763718 2 C s 14 -2.017266 1 C s
80 -1.910492 3 Cl s 75 -1.633377 3 Cl py
42 -1.421080 2 C pz 72 1.172945 3 Cl py
76 -1.074886 3 Cl pz 86 1.017056 3 Cl dxz
45 0.918821 2 C py 10 -0.888167 1 C s
Vector 122 Occ=0.000000D+00 E= 2.541146D+00
MO Center= 8.1D-02, 7.1D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.331155 2 C px 156 1.336367 8 H s
39 1.233681 2 C s 10 -1.106595 1 C s
14 1.058720 1 C s 85 0.953927 3 Cl dxy
88 -0.890374 3 Cl dyz 80 -0.834801 3 Cl s
91 -0.829077 3 Cl dxy 86 0.789008 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.591354D+00
MO Center= 5.2D-01, 8.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.235375 2 C s 105 -1.395147 4 C s
41 -1.110216 2 C py 95 1.044648 3 Cl dzz
42 1.023993 2 C pz 64 -1.021816 3 Cl s
14 0.894929 1 C s 110 0.851318 4 C px
56 -0.840518 2 C dyy 89 -0.790407 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.669657D+00
MO Center= -9.8D-01, -1.2D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.737714 2 C s 39 -3.672994 2 C s
109 -3.128209 4 C s 14 -2.932761 1 C s
146 -2.699681 7 H s 176 2.489252 10 H s
13 -1.978459 1 C pz 166 -1.817018 9 H s
156 1.778825 8 H s 6 1.417343 1 C s
Vector 125 Occ=0.000000D+00 E= 2.746548D+00
MO Center= -1.1D-02, -6.0D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.504029 4 C s 43 -4.972898 2 C s
64 4.131478 3 Cl s 136 3.199748 6 H s
166 -2.587304 9 H s 101 -1.916947 4 C s
126 1.858727 5 H s 45 1.562511 2 C py
39 -1.468708 2 C s 41 -1.443875 2 C py
Vector 126 Occ=0.000000D+00 E= 2.749280D+00
MO Center= -1.2D-01, 3.5D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.302096 3 Cl s 39 -2.994465 2 C s
43 -2.901723 2 C s 14 1.983417 1 C s
166 1.702903 9 H s 126 1.577596 5 H s
146 -1.522900 7 H s 42 -1.458366 2 C pz
12 1.315435 1 C py 94 1.219775 3 Cl dyz
Vector 127 Occ=0.000000D+00 E= 2.806743D+00
MO Center= 5.3D-02, -8.5D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.216916 3 Cl s 126 -3.783284 5 H s
101 2.356883 4 C s 136 -2.103877 6 H s
109 -1.702179 4 C s 119 1.538812 4 C dxx
122 1.383563 4 C dyy 39 -1.330607 2 C s
146 1.219268 7 H s 133 -1.208053 5 H py
Vector 128 Occ=0.000000D+00 E= 2.858752D+00
MO Center= -6.6D-03, -7.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.007136 2 C s 14 -2.784004 1 C s
176 2.736299 10 H s 39 -2.448058 2 C s
10 2.173504 1 C s 156 -2.132825 8 H s
146 -1.553306 7 H s 64 0.996001 3 Cl s
104 0.988943 4 C pz 109 -0.939801 4 C s
Vector 129 Occ=0.000000D+00 E= 2.886496D+00
MO Center= 1.0D-01, -1.0D+00, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.136285 6 H s 126 -2.832976 5 H s
106 -2.650973 4 C px 146 -2.386651 7 H s
110 1.962296 4 C px 43 1.690788 2 C s
14 -1.503981 1 C s 138 -1.487680 6 H s
109 -1.479867 4 C s 12 1.368863 1 C py
Vector 130 Occ=0.000000D+00 E= 2.961857D+00
MO Center= -4.2D-01, -6.2D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.564046 1 C s 43 -3.349434 2 C s
166 2.750344 9 H s 136 2.204562 6 H s
176 1.948394 10 H s 10 -1.875572 1 C s
101 -1.583951 4 C s 126 1.529893 5 H s
122 -1.342044 4 C dyy 109 1.292047 4 C s
Vector 131 Occ=0.000000D+00 E= 2.993023D+00
MO Center= -5.7D-02, -7.4D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.103340 10 H s 156 -2.532322 8 H s
43 2.258075 2 C s 14 -1.485414 1 C s
35 -1.442252 2 C s 136 -1.221011 6 H s
53 -1.208658 2 C dxx 101 1.185744 4 C s
6 1.131762 1 C s 178 -1.080527 10 H s
Vector 132 Occ=0.000000D+00 E= 3.042117D+00
MO Center= -5.2D-01, -6.6D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.850270 1 C s 156 -2.791875 8 H s
166 -2.244477 9 H s 14 -1.366706 1 C s
6 1.171069 1 C s 105 -1.082494 4 C s
126 1.077618 5 H s 146 -1.065660 7 H s
164 0.990307 8 H pz 24 0.938218 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.155683D+00
MO Center= -5.8D-01, -5.8D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.588981 7 H s 10 -1.847922 1 C s
136 1.538346 6 H s 12 -1.140246 1 C py
105 -1.070156 4 C s 80 -0.884598 3 Cl s
25 0.747572 1 C dxy 145 -0.687968 7 H s
101 -0.676522 4 C s 8 -0.660677 1 C py
Vector 134 Occ=0.000000D+00 E= 3.210950D+00
MO Center= -1.4D+00, -4.6D-01, -3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.288381 2 C s 156 1.919437 8 H s
166 -1.880056 9 H s 13 -1.367037 1 C pz
26 1.259135 1 C dxz 109 -1.178994 4 C s
39 -0.961462 2 C s 17 0.955192 1 C pz
28 0.921884 1 C dyz 146 -0.875907 7 H s
Vector 135 Occ=0.000000D+00 E= 3.244038D+00
MO Center= -6.1D-01, -4.6D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.674058 9 H s 126 1.614816 5 H s
109 -1.396368 4 C s 103 0.965385 4 C py
10 -0.955534 1 C s 25 -0.952172 1 C dxy
122 -0.898636 4 C dyy 19 0.814555 1 C dxy
146 -0.796541 7 H s 12 0.747670 1 C py
Vector 136 Occ=0.000000D+00 E= 3.287767D+00
MO Center= 3.3D-02, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.776995 2 C s 109 -2.324991 4 C s
64 -0.951111 3 Cl s 10 0.854571 1 C s
123 0.825330 4 C dyz 115 -0.814795 4 C dxz
146 -0.816393 7 H s 156 -0.783876 8 H s
41 -0.779378 2 C py 107 -0.776528 4 C py
Vector 137 Occ=0.000000D+00 E= 3.362246D+00
MO Center= 2.4D-01, -1.4D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.504375 2 C s 10 -3.035617 1 C s
109 -2.522333 4 C s 14 -1.813623 1 C s
120 1.624627 4 C dxy 40 -1.444115 2 C px
39 1.337189 2 C s 127 1.156614 5 H s
176 1.053147 10 H s 41 -1.040328 2 C py
Vector 138 Occ=0.000000D+00 E= 3.418727D+00
MO Center= -3.6D-01, -7.0D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.805193 1 C s 43 -2.101142 2 C s
40 1.976496 2 C px 11 1.945305 1 C px
109 1.522575 4 C s 53 -1.249156 2 C dxx
24 1.208748 1 C dxx 64 -1.148757 3 Cl s
156 -1.122792 8 H s 35 -1.014048 2 C s
Vector 139 Occ=0.000000D+00 E= 3.435114D+00
MO Center= 2.7D-01, -1.2D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.023746 2 C s 42 -1.781619 2 C pz
105 -1.704955 4 C s 176 -1.412706 10 H s
14 -1.119231 1 C s 177 -1.071838 10 H s
115 1.040387 4 C dxz 121 -1.023515 4 C dxz
64 0.995504 3 Cl s 6 -0.913961 1 C s
Vector 140 Occ=0.000000D+00 E= 3.450547D+00
MO Center= -3.7D-02, -6.1D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.595481 2 C s 105 -3.267405 4 C s
176 2.828139 10 H s 42 2.397978 2 C pz
57 1.991461 2 C dyz 10 -1.957510 1 C s
38 1.923744 2 C pz 101 1.842676 4 C s
58 -1.639697 2 C dzz 35 -1.523910 2 C s
Vector 141 Occ=0.000000D+00 E= 3.487474D+00
MO Center= -8.6D-01, -4.0D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.858191 1 C s 39 -3.035938 2 C s
40 2.779453 2 C px 11 2.584147 1 C px
126 -1.693562 5 H s 136 -1.673414 6 H s
7 1.642652 1 C px 27 -1.516998 1 C dyy
43 1.340807 2 C s 119 1.307972 4 C dxx
Vector 142 Occ=0.000000D+00 E= 3.491217D+00
MO Center= -2.5D-01, -8.0D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.536200 4 C s 43 2.958565 2 C s
109 -2.926245 4 C s 10 -2.792917 1 C s
41 2.743164 2 C py 6 2.647696 1 C s
146 -1.892473 7 H s 29 1.769296 1 C dzz
156 -1.609759 8 H s 27 1.592721 1 C dyy
Vector 143 Occ=0.000000D+00 E= 3.522851D+00
MO Center= -8.0D-01, -7.2D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.024393 2 C s 14 -1.458443 1 C s
105 -1.263065 4 C s 26 1.223099 1 C dxz
28 -1.214571 1 C dyz 41 -1.202187 2 C py
25 1.044732 1 C dxy 22 0.959633 1 C dyz
55 0.890386 2 C dxz 57 0.865814 2 C dyz
Vector 144 Occ=0.000000D+00 E= 3.559194D+00
MO Center= -8.2D-01, -5.7D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.378925 2 C s 43 -2.368164 2 C s
109 2.089517 4 C s 10 -1.543638 1 C s
41 -1.530330 2 C py 12 1.488007 1 C py
166 1.357090 9 H s 42 1.337102 2 C pz
9 1.218080 1 C pz 105 -1.210765 4 C s
Vector 145 Occ=0.000000D+00 E= 3.564151D+00
MO Center= -7.8D-01, -3.7D-01, -4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.303268 2 C s 13 2.036727 1 C pz
109 -1.856483 4 C s 40 -1.797021 2 C px
42 -1.731106 2 C pz 156 -1.625432 8 H s
80 -1.351621 3 Cl s 166 1.285736 9 H s
136 -1.146292 6 H s 9 1.113381 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.614657D+00
MO Center= -2.6D-01, -5.6D-01, -3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.914376 4 C s 146 -1.433826 7 H s
54 1.340073 2 C dxy 41 -1.258899 2 C py
55 -1.232744 2 C dxz 6 1.212953 1 C s
43 -1.198530 2 C s 9 -1.186191 1 C pz
14 -1.171224 1 C s 56 1.069447 2 C dyy
Vector 147 Occ=0.000000D+00 E= 3.620099D+00
MO Center= -2.0D-01, -5.1D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.314936 2 C s 166 -2.680902 9 H s
14 -2.569492 1 C s 6 2.493957 1 C s
176 -2.341454 10 H s 27 1.795810 1 C dyy
146 -1.788714 7 H s 58 1.467154 2 C dzz
40 1.362579 2 C px 55 1.324067 2 C dxz
Vector 148 Occ=0.000000D+00 E= 3.671226D+00
MO Center= -7.2D-01, -4.3D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.554770 2 C s 156 -2.535946 8 H s
109 -2.471267 4 C s 146 2.277171 7 H s
9 1.867483 1 C pz 39 -1.640511 2 C s
8 -1.620732 1 C py 54 1.602828 2 C dxy
105 1.589965 4 C s 126 -1.482392 5 H s
Vector 149 Occ=0.000000D+00 E= 3.677840D+00
MO Center= -4.2D-01, -4.9D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.206472 2 C s 156 -3.143372 8 H s
105 -2.806458 4 C s 54 -2.310735 2 C dxy
107 -1.951116 4 C py 29 1.853217 1 C dzz
41 -1.695710 2 C py 6 1.618280 1 C s
40 1.619843 2 C px 9 1.588597 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.728785D+00
MO Center= -7.9D-01, -4.6D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.451975 2 C s 166 3.247394 9 H s
28 -2.896268 1 C dyz 8 2.201797 1 C py
146 -2.161245 7 H s 12 1.916132 1 C py
57 1.906924 2 C dyz 126 1.501712 5 H s
14 -1.420445 1 C s 103 1.357823 4 C py
Vector 151 Occ=0.000000D+00 E= 3.799695D+00
MO Center= -1.1D-01, -7.5D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.549193 2 C s 126 -3.546974 5 H s
176 -3.038211 10 H s 109 -2.901808 4 C s
120 2.887937 4 C dxy 101 2.671015 4 C s
55 -2.645265 2 C dxz 58 2.279431 2 C dzz
35 2.246743 2 C s 39 -2.251365 2 C s
Vector 152 Occ=0.000000D+00 E= 3.817990D+00
MO Center= -1.5D+00, -4.8D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.739257 6 H s 119 -1.397272 4 C dxx
39 1.215309 2 C s 109 1.088216 4 C s
146 -1.062582 7 H s 101 -1.015417 4 C s
126 1.017051 5 H s 43 -0.934400 2 C s
58 -0.901033 2 C dzz 156 -0.893936 8 H s
Vector 153 Occ=0.000000D+00 E= 3.849120D+00
MO Center= -2.7D-01, -1.1D+00, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.755774 2 C s 136 -4.259822 6 H s
109 -3.836191 4 C s 119 3.057561 4 C dxx
102 2.470076 4 C px 39 -2.156144 2 C s
121 1.963097 4 C dxz 101 1.839232 4 C s
58 1.628345 2 C dzz 142 1.517675 6 H px
Vector 154 Occ=0.000000D+00 E= 3.930191D+00
MO Center= -8.0D-01, -6.5D-01, -6.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.159774 2 C s 14 -4.442744 1 C s
105 -1.522623 4 C s 176 -1.500313 10 H s
11 1.211264 1 C px 177 -1.060514 10 H s
15 -1.027075 1 C px 55 -1.031326 2 C dxz
40 0.995894 2 C px 7 0.959359 1 C px
Vector 155 Occ=0.000000D+00 E= 3.953995D+00
MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.146420 2 C s 109 -1.999062 4 C s
39 1.441466 2 C s 14 -1.137829 1 C s
10 -0.957483 1 C s 106 0.711453 4 C px
127 0.672748 5 H s 40 -0.669119 2 C px
105 -0.634518 4 C s 25 -0.594978 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.990240D+00
MO Center= 3.1D-01, -1.8D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.886444 2 C s 105 0.978273 4 C s
131 -0.876746 5 H pz 134 0.748133 5 H pz
109 -0.743657 4 C s 80 -0.686241 3 Cl s
108 -0.679806 4 C pz 120 -0.665102 4 C dxy
11 -0.654603 1 C px 141 -0.551012 6 H pz
Vector 157 Occ=0.000000D+00 E= 4.020058D+00
MO Center= 8.9D-01, -1.7D+00, 1.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.559570 1 C s 43 1.115244 2 C s
80 -1.114245 3 Cl s 109 -0.975765 4 C s
141 -0.845219 6 H pz 115 0.784161 4 C dxz
121 -0.775127 4 C dxz 144 0.754413 6 H pz
44 0.640984 2 C px 64 0.552046 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.050153D+00
MO Center= -1.0D+00, -4.0D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.649849 1 C s 43 -2.378020 2 C s
146 -1.440966 7 H s 105 1.384058 4 C s
11 -1.105634 1 C px 39 -1.084608 2 C s
6 0.974522 1 C s 126 0.850381 5 H s
119 -0.830445 4 C dxx 101 -0.820571 4 C s
Vector 159 Occ=0.000000D+00 E= 4.065767D+00
MO Center= -1.1D+00, -5.9D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.741085 2 C s 105 -1.099799 4 C s
109 -1.104814 4 C s 120 1.060569 4 C dxy
64 -1.039008 3 Cl s 46 1.025265 2 C pz
126 -0.972246 5 H s 55 -0.847606 2 C dxz
80 -0.838582 3 Cl s 42 0.762874 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.096832D+00
MO Center= -2.3D-01, -4.6D-01, -4.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.611677 2 C s 105 -2.624698 4 C s
41 -1.843842 2 C py 14 1.440130 1 C s
35 -1.175161 2 C s 107 -1.122509 4 C py
176 0.953405 10 H s 58 -0.936427 2 C dzz
136 0.815944 6 H s 11 -0.719019 1 C px
Vector 161 Occ=0.000000D+00 E= 4.119094D+00
MO Center= -8.4D-01, -4.2D-01, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.084061 2 C pz 64 -0.925180 3 Cl s
136 -0.875308 6 H s 107 -0.855739 4 C py
119 0.787898 4 C dxx 166 0.775179 9 H s
40 0.745276 2 C px 102 0.666656 4 C px
9 0.656211 1 C pz 27 -0.611558 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.131231D+00
MO Center= -7.2D-01, -2.1D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.287302 1 C pz 182 -0.980815 10 H px
40 0.931843 2 C px 10 0.894584 1 C s
179 0.843614 10 H px 157 -0.819267 8 H s
151 0.586231 7 H pz 154 -0.580151 7 H pz
36 -0.516327 2 C px 102 0.517480 4 C px
Vector 163 Occ=0.000000D+00 E= 4.143043D+00
MO Center= -6.2D-01, -7.3D-01, -6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.670457 2 C py 101 0.829471 4 C s
12 -0.773262 1 C py 183 -0.748358 10 H py
14 0.702974 1 C s 180 0.656193 10 H py
109 -0.614476 4 C s 54 0.555547 2 C dxy
122 0.554489 4 C dyy 103 0.542256 4 C py
Vector 164 Occ=0.000000D+00 E= 4.200209D+00
MO Center= -4.7D-01, -1.0D+00, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.953793 2 C s 105 -1.345995 4 C s
14 -1.196689 1 C s 10 -1.083241 1 C s
107 -1.059750 4 C py 106 1.049552 4 C px
12 0.999205 1 C py 43 0.885484 2 C s
40 -0.855896 2 C px 101 0.723377 4 C s
Vector 165 Occ=0.000000D+00 E= 4.248647D+00
MO Center= -5.2D-01, -8.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.739932 2 C s 39 4.404770 2 C s
105 -3.376726 4 C s 80 -2.321525 3 Cl s
109 -1.588625 4 C s 10 -1.538929 1 C s
11 -1.404077 1 C px 103 1.222747 4 C py
126 1.200315 5 H s 177 -1.170995 10 H s
Vector 166 Occ=0.000000D+00 E= 4.295011D+00
MO Center= -1.5D+00, -4.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.832394 2 C s 10 2.150357 1 C s
109 -1.718300 4 C s 14 1.659886 1 C s
136 1.360686 6 H s 39 1.298391 2 C s
40 -1.193500 2 C px 64 -1.195082 3 Cl s
146 -1.170575 7 H s 156 -1.152179 8 H s
Vector 167 Occ=0.000000D+00 E= 4.562754D+00
MO Center= -2.1D-01, -6.9D-01, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.592587 3 Cl s 43 2.412330 2 C s
63 2.421815 3 Cl s 80 -1.953924 3 Cl s
14 1.868288 1 C s 105 1.703542 4 C s
93 -1.497352 3 Cl dyy 126 -1.452883 5 H s
95 -1.432056 3 Cl dzz 90 -1.402609 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.598344D+00
MO Center= 4.4D-01, 8.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.735893 3 Cl s 63 6.473431 3 Cl s
90 -4.131156 3 Cl dxx 95 -4.080954 3 Cl dzz
93 -4.035314 3 Cl dyy 62 -3.511279 3 Cl s
87 -3.075227 3 Cl dyy 89 -3.067543 3 Cl dzz
84 -3.049072 3 Cl dxx 80 -2.898497 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.820747D+00
MO Center= -2.5D-01, -8.7D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.491445 2 C px 7 1.255258 1 C px
43 -1.162565 2 C s 105 -1.113389 4 C s
6 0.984981 1 C s 39 0.971646 2 C s
40 0.950930 2 C px 24 0.931154 1 C dxx
14 0.892160 1 C s 103 -0.852100 4 C py
Vector 170 Occ=0.000000D+00 E= 4.919424D+00
MO Center= 4.4D-02, -6.8D-01, -6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.770748 2 C s 14 -1.945478 1 C s
109 -1.854265 4 C s 101 -1.284585 4 C s
119 -1.067687 4 C dxx 37 -1.049141 2 C py
56 1.027406 2 C dyy 103 -1.017919 4 C py
122 -1.014817 4 C dyy 80 -1.002024 3 Cl s
Vector 171 Occ=0.000000D+00 E= 4.993685D+00
MO Center= 5.2D-01, -1.6D+00, -6.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.176113 4 C px 110 -1.174134 4 C px
137 1.164617 6 H s 127 -1.023066 5 H s
139 0.915456 6 H px 64 0.692998 3 Cl s
138 0.640095 6 H s 116 -0.634383 4 C dyy
114 -0.611564 4 C dxy 126 0.612129 5 H s
Vector 172 Occ=0.000000D+00 E= 5.029981D+00
MO Center= -1.4D+00, -6.4D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.354531 1 C py 43 -1.215547 2 C s
166 1.193145 9 H s 22 -1.074527 1 C dyz
146 -0.960004 7 H s 80 0.874766 3 Cl s
54 0.866207 2 C dxy 19 -0.801962 1 C dxy
9 0.726556 1 C pz 14 0.683751 1 C s
Vector 173 Occ=0.000000D+00 E= 5.046019D+00
MO Center= -1.6D+00, -1.4D-01, -2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.474917 2 C s 109 -2.712769 4 C s
39 -1.616698 2 C s 9 -1.280322 1 C pz
14 -1.142290 1 C s 55 -0.983847 2 C dxz
156 0.981847 8 H s 146 -0.882296 7 H s
161 -0.867379 8 H pz 8 0.845404 1 C py
Vector 174 Occ=0.000000D+00 E= 8.725159D+00
MO Center= 2.4D-01, -8.9D-01, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.072511 2 C s 43 -5.436321 2 C s
101 5.033539 4 C s 35 4.217413 2 C s
105 3.493104 4 C s 50 -2.379078 2 C dyy
14 2.348621 1 C s 47 -2.347616 2 C dxx
52 -2.358030 2 C dzz 56 -2.303387 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796602D+00
MO Center= -1.1D+00, -4.3D-01, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.822796 1 C s 6 5.761531 1 C s
39 3.887604 2 C s 105 -3.284008 4 C s
18 -2.743729 1 C dxx 21 -2.735318 1 C dyy
23 -2.741969 1 C dzz 35 2.538987 2 C s
27 -2.171122 1 C dyy 24 -2.143433 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.829417D+00
MO Center= -2.2D-01, -8.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.796943 2 C s 105 -5.291898 4 C s
10 -4.916388 1 C s 101 -4.032510 4 C s
6 -3.152837 1 C s 35 3.148383 2 C s
113 2.063997 4 C dxx 118 2.065485 4 C dzz
116 2.027437 4 C dyy 52 -1.780031 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440799D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.998128 3 Cl s 63 4.803677 3 Cl s
61 -3.154047 3 Cl s 84 -2.575764 3 Cl dxx
87 -2.579121 3 Cl dyy 89 -2.577078 3 Cl dzz
90 -1.995698 3 Cl dxx 95 -1.990627 3 Cl dzz
93 -1.977754 3 Cl dyy 80 -1.500023 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613153D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.873334 3 Cl pz 67 2.848736 3 Cl pz
73 -2.047973 3 Cl pz 43 1.527630 2 C s
68 -1.460626 3 Cl px 65 -1.448029 3 Cl px
69 -1.251925 3 Cl py 66 -1.241087 3 Cl py
76 1.123914 3 Cl pz 71 1.039627 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617875D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.822867 3 Cl px 65 2.799719 3 Cl px
71 -2.016238 3 Cl px 69 -1.910828 3 Cl py
66 -1.895265 3 Cl py 72 1.366581 3 Cl py
74 1.110128 3 Cl px 109 -0.872993 4 C s
75 -0.761394 3 Cl py 43 0.649203 2 C s
Vector 180 Occ=0.000000D+00 E= 2.732016D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.686788 3 Cl py 69 2.680335 3 Cl py
72 -2.103006 3 Cl py 43 -2.010202 2 C s
67 1.890228 3 Cl pz 70 1.885491 3 Cl pz
39 1.628439 2 C s 75 1.581707 3 Cl py
73 -1.482042 3 Cl pz 65 1.414254 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.468304D+01
MO Center= 4.7D-01, -1.4D+00, -1.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.917939 4 C s 101 5.713996 4 C s
43 -5.007415 2 C s 97 -4.154603 4 C s
39 3.901331 2 C s 14 2.543243 1 C s
118 -2.528921 4 C dzz 116 -2.510836 4 C dyy
113 -2.493962 4 C dxx 124 -2.432506 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496643D+01
MO Center= -1.3D+00, -3.3D-01, -4.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.602023 1 C s 6 5.537788 1 C s
2 -4.198668 1 C s 39 3.530093 2 C s
24 -2.583657 1 C dxx 18 -2.565538 1 C dxx
105 -2.560725 4 C s 21 -2.537782 1 C dyy
23 -2.544992 1 C dzz 27 -2.471166 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.537333D+01
MO Center= -1.7D-01, -4.1D-01, -4.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.459600 2 C s 10 -5.160144 1 C s
105 -4.347292 4 C s 35 4.253021 2 C s
31 -4.026088 2 C s 56 -3.028774 2 C dyy
53 -2.974568 2 C dxx 58 -2.982653 2 C dzz
52 -2.479475 2 C dzz 47 -2.444466 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214105D+02
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978663 3 Cl s 61 -1.764247 3 Cl s
59 -1.555369 3 Cl s 64 1.149077 3 Cl s
63 1.090866 3 Cl s 62 0.779506 3 Cl s
84 -0.618457 3 Cl dxx 87 -0.619153 3 Cl dyy
89 -0.618681 3 Cl dzz 90 -0.453327 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.808 0.809 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.977 0.989 0.994 0.991 0.992 0.992 0.996 0.995 0.995 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.894 0.987 0.750 0.738 0.974 0.966 0.781 0.771 0.988 0.937
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.835 0.760 0.911 0.857 0.930 0.755 0.850 0.479 0.778 0.748
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.548 0.952 0.938 0.965 0.990 0.974 0.979 0.974 0.990 0.895
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.917 0.969 0.991 0.993 0.954 0.955 0.983 0.973 0.975 0.977
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.851 0.917 0.901 0.775 0.793 0.824 0.806 0.889 0.912 0.936
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.952 0.942 0.944 0.955 0.953 0.957 0.979 0.984 0.995 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.994 0.994 0.984 0.942 0.933 0.997 0.986 0.998 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 0.989 0.989 0.999 0.992 0.894 0.894 0.997 0.992 0.993 0.984
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.983 0.995 0.996 0.965 0.953 0.988 0.973 0.916 0.911 0.960
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.954 0.988 0.998 0.997 0.998 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.989 0.997 0.992 0.963 0.986 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.982 0.996 0.983 0.922 0.772 0.772 0.957 0.905 0.943 0.780
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 148 149 150
overlap 0.669 0.869 0.953 0.964 0.994 0.989 0.983 0.774 0.778 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.994 0.980 0.980 0.976 0.979 0.871 0.889 0.994 0.982 0.942
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.936 0.969 0.981 0.946 0.960 0.996 0.980 0.992 0.960 0.927
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.935 0.968 0.996 0.934 0.881 0.884 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.11448414 y = 0.16285987 z = 0.07543219
moments of inertia (a.u.)
------------------
361.825144972526 -58.299790085363 -78.376433191565
-58.299790085363 282.104373106972 -87.204199336189
-78.376433191565 -87.204199336189 503.385013988700
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.351662 -0.741602 0.187255 0.202685
1 0 1 0 -0.629048 0.747520 -1.975674 0.599106
1 0 0 1 -0.527316 -0.104413 -0.162222 -0.260681
2 2 0 0 -23.971268 -78.017072 -76.115402 130.161206
2 1 1 0 -0.423660 -12.372338 -15.105237 27.053915
2 1 0 1 0.301120 -21.411389 -21.935404 43.647914
2 0 2 0 -24.536717 -98.692203 -89.452455 163.607940
2 0 1 1 0.074910 -22.101246 -22.195103 44.371259
2 0 0 2 -24.604687 -35.079804 -32.626492 43.101609
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.949362 -0.537033 -0.866925 -0.001773 -0.000016 -0.000988
2 C -0.076337 -0.546803 -0.951360 0.001274 0.000580 0.001603
3 Cl 1.144054 2.021007 0.985738 0.000250 0.000092 -0.000045
4 C 1.044811 -2.965741 -0.115053 -0.000588 -0.000028 0.000265
5 H 0.054164 -4.698219 -0.548129 -0.000172 -0.000114 -0.001301
6 H 2.975107 -3.043611 0.538804 0.001113 0.000190 0.000740
7 H -3.696948 1.275513 -1.490082 -0.000262 0.000623 -0.000025
8 H -3.597679 -0.907011 1.054172 0.000151 0.000021 0.001114
9 H -3.654584 -2.020645 -2.114859 0.000650 -0.000170 -0.000456
10 H 0.559042 -0.066574 -2.858105 -0.000642 -0.001179 -0.000907
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.95 |
----------------------------------------
| WALL | 0.06 | 35.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -578.04534323 -2.2D-04 0.00128 0.00042 0.01102 0.02734 843.4
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 1.52100 0.00123
2 Stretch 1 7 1.08868 0.00065
3 Stretch 1 8 1.09065 0.00099
4 Stretch 1 9 1.09167 0.00017
5 Stretch 2 3 1.82050 0.00013
6 Stretch 2 4 1.47864 0.00001
7 Stretch 2 10 1.09349 0.00037
8 Stretch 4 5 1.08066 0.00046
9 Stretch 4 6 1.07927 0.00128
10 Bend 1 2 3 109.60329 0.00004
11 Bend 1 2 4 113.27931 0.00030
12 Bend 1 2 10 109.49127 -0.00026
13 Bend 2 1 7 110.93558 0.00016
14 Bend 2 1 8 109.94967 -0.00030
15 Bend 2 1 9 108.75282 -0.00052
16 Bend 2 4 5 118.44438 -0.00043
17 Bend 2 4 6 120.58108 0.00009
18 Bend 3 2 4 109.59045 -0.00003
19 Bend 3 2 10 103.71109 0.00024
20 Bend 4 2 10 110.73145 -0.00028
21 Bend 5 4 6 119.65105 0.00028
22 Bend 7 1 8 109.03734 0.00006
23 Bend 7 1 9 109.03550 0.00019
24 Bend 8 1 9 109.10037 0.00041
25 Torsion 1 2 4 5 34.70358 0.00016
26 Torsion 1 2 4 6 -158.47668 -0.00009
27 Torsion 3 2 1 7 57.09123 -0.00003
28 Torsion 3 2 1 8 -63.59927 -0.00002
29 Torsion 3 2 1 9 177.00343 -0.00003
30 Torsion 3 2 4 5 157.44187 0.00039
31 Torsion 3 2 4 6 -35.73839 0.00014
32 Torsion 4 2 1 7 179.82241 0.00015
33 Torsion 4 2 1 8 59.13191 0.00017
34 Torsion 4 2 1 9 -60.26539 0.00016
35 Torsion 5 4 2 10 -88.74760 0.00050
36 Torsion 6 4 2 10 78.07214 0.00025
37 Torsion 7 1 2 10 -56.04779 -0.00020
38 Torsion 8 1 2 10 -176.73829 -0.00018
39 Torsion 9 1 2 10 63.86441 -0.00019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 843.3
Time prior to 1st pass: 843.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0453776560 -7.35D+02 6.07D-05 1.82D-05 865.7
5.12D-05 1.55D-05
d= 0,ls=0.0,diis 2 -578.0453892829 -1.16D-05 9.71D-06 7.47D-07 888.2
7.97D-06 7.43D-07
d= 0,ls=0.0,diis 3 -578.0453902258 -9.43D-07 3.57D-06 1.80D-07 910.6
3.43D-06 2.36D-07
Total DFT energy = -578.045390225793
One electron energy = -1103.557488116379
Coulomb energy = 415.605492689358
Exchange-Corr. energy = -46.665838668725
Nuclear repulsion energy = 156.572443869954
Numeric. integr. density = 40.999996185928
Total iterative time = 67.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026561D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061689D+01
MO Center= -4.0D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453199 2 C s
39 0.068927 2 C s 35 0.025938 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056570D+01
MO Center= 5.5D-01, -1.6D+00, -6.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566440 4 C s 97 0.453583 4 C s
105 0.051478 4 C s 101 0.030791 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054816D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566369 1 C s 2 0.453583 1 C s
10 0.052625 1 C s 6 0.030811 1 C s
Vector 5 Occ=1.000000D+00 E=-9.798419D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615765 3 Cl s 61 0.498303 3 Cl s
60 -0.327496 3 Cl s 59 -0.121966 3 Cl s
64 0.025143 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.523591D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.939500 3 Cl py 67 0.690695 3 Cl pz
65 0.416450 3 Cl px 69 0.254693 3 Cl py
70 0.187241 3 Cl pz 68 0.112899 3 Cl px
72 0.035007 3 Cl py 73 0.025810 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516913D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.779857 3 Cl py 65 0.742516 3 Cl px
67 0.612970 3 Cl pz 69 -0.211309 3 Cl py
68 0.201190 3 Cl px 70 0.166088 3 Cl pz
72 -0.028075 3 Cl py 71 0.026798 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516848D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.900114 3 Cl px 67 -0.825672 3 Cl pz
68 0.243892 3 Cl px 70 -0.223718 3 Cl pz
66 0.208044 3 Cl py 69 0.056373 3 Cl py
71 0.032462 3 Cl px 73 -0.029797 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.694729D-01
MO Center= 1.5D-01, 1.7D-01, -3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438334 3 Cl s 35 0.309409 2 C s
62 -0.256906 3 Cl s 64 0.148181 3 Cl s
101 0.148097 4 C s 6 0.141486 1 C s
61 -0.133348 3 Cl s 31 -0.108404 2 C s
80 0.097434 3 Cl s 105 0.092234 4 C s
Vector 10 Occ=1.000000D+00 E=-8.576016D-01
MO Center= -2.9D-02, 4.3D-02, -3.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.478088 3 Cl s 62 -0.279803 3 Cl s
6 -0.230002 1 C s 101 -0.207887 4 C s
64 0.195157 3 Cl s 35 -0.170352 2 C s
61 -0.145691 3 Cl s 105 -0.101509 4 C s
80 0.089514 3 Cl s 2 0.082147 1 C s
Vector 11 Occ=1.000000D+00 E=-7.941189D-01
MO Center= -4.8D-01, -8.5D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.345946 4 C s 6 0.329106 1 C s
105 -0.176419 4 C s 10 0.124475 1 C s
97 0.120910 4 C s 2 -0.116093 1 C s
36 -0.096396 2 C px 96 0.078166 4 C s
1 -0.075775 1 C s 135 -0.069436 6 H s
Vector 12 Occ=1.000000D+00 E=-6.723674D-01
MO Center= -7.5D-02, -5.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.333825 2 C s 101 -0.210898 4 C s
63 -0.173464 3 Cl s 6 -0.161480 1 C s
176 0.122527 10 H s 105 -0.118781 4 C s
175 0.111081 10 H s 64 -0.108474 3 Cl s
31 -0.102852 2 C s 62 0.102999 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.521117D-01
MO Center= -2.9D-01, -4.5D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.282437 2 C s 38 -0.197302 2 C pz
109 -0.151092 4 C s 42 -0.142641 2 C pz
9 -0.135529 1 C pz 34 -0.128366 2 C pz
176 0.126123 10 H s 102 0.122352 4 C px
103 -0.107474 4 C py 146 0.101235 7 H s
Vector 14 Occ=1.000000D+00 E=-5.425348D-01
MO Center= 9.7D-02, -8.2D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.179344 4 C px 75 -0.152924 3 Cl py
136 0.147644 6 H s 126 -0.135135 5 H s
64 -0.128143 3 Cl s 98 0.125939 4 C px
135 0.107461 6 H s 63 -0.104644 3 Cl s
106 0.104198 4 C px 8 0.103334 1 C py
Vector 15 Occ=1.000000D+00 E=-5.121543D-01
MO Center= -5.3D-01, -6.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.179921 4 C py 8 -0.155313 1 C py
166 0.155794 9 H s 74 0.153125 3 Cl px
36 0.138838 2 C px 37 -0.134719 2 C py
126 -0.131843 5 H s 99 0.123113 4 C py
7 -0.120411 1 C px 165 0.112057 9 H s
Vector 16 Occ=1.000000D+00 E=-4.571872D-01
MO Center= -8.3D-01, -5.1D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.196945 1 C pz 156 0.189210 8 H s
36 0.170035 2 C px 7 -0.157647 1 C px
13 0.146099 1 C pz 155 0.138972 8 H s
5 0.134949 1 C pz 40 0.131700 2 C px
43 0.114840 2 C s 32 0.109513 2 C px
Vector 17 Occ=1.000000D+00 E=-4.451712D-01
MO Center= -8.8D-01, -3.0D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.210197 1 C py 146 0.201611 7 H s
12 0.167958 1 C py 145 0.150764 7 H s
4 0.144517 1 C py 37 -0.137306 2 C py
102 -0.126033 4 C px 103 0.114007 4 C py
136 -0.110878 6 H s 76 0.108641 3 Cl pz
Vector 18 Occ=1.000000D+00 E=-4.321791D-01
MO Center= -1.6D-01, -2.9D-02, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.285985 3 Cl py 76 0.204992 3 Cl pz
66 -0.183066 3 Cl py 64 0.142979 3 Cl s
72 0.136717 3 Cl py 78 0.137326 3 Cl py
166 -0.133466 9 H s 67 -0.131553 3 Cl pz
9 0.122969 1 C pz 38 -0.118589 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.630049D-01
MO Center= 4.7D-01, 8.2D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.471479 3 Cl px 77 0.328378 3 Cl px
65 -0.289868 3 Cl px 75 -0.234604 3 Cl py
71 0.220629 3 Cl px 78 -0.173089 3 Cl py
66 0.144031 3 Cl py 72 -0.109992 3 Cl py
138 0.093388 6 H s 43 -0.090127 2 C s
Vector 20 Occ=1.000000D+00 E=-3.603129D-01
MO Center= 5.2D-01, 8.7D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.427627 3 Cl pz 79 0.298264 3 Cl pz
67 -0.262199 3 Cl pz 75 -0.254936 3 Cl py
74 -0.203798 3 Cl px 43 -0.200664 2 C s
73 0.199712 3 Cl pz 78 -0.173312 3 Cl py
66 0.156619 3 Cl py 77 -0.139271 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.837204D-01
MO Center= 4.6D-01, -1.3D+00, -8.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.385380 4 C pz 104 0.355740 4 C pz
100 0.234300 4 C pz 106 -0.176064 4 C px
102 -0.148426 4 C px 177 0.145253 10 H s
176 0.142212 10 H s 75 0.120935 3 Cl py
105 0.120439 4 C s 43 -0.109246 2 C s
Vector 22 Occ=0.000000D+00 E=-4.168559D-03
MO Center= -8.3D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.225370 1 C s 109 4.086827 4 C s
43 -3.548537 2 C s 178 -1.779959 10 H s
128 -1.681504 5 H s 168 -1.282592 9 H s
46 -1.252053 2 C pz 80 0.931088 3 Cl s
44 0.883925 2 C px 148 -0.860431 7 H s
Vector 23 Occ=0.000000D+00 E= 1.507691D-02
MO Center= -2.4D-01, -1.2D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.625925 2 C s 109 -3.870920 4 C s
178 -3.496779 10 H s 128 2.600546 5 H s
14 -2.327786 1 C s 80 -1.431938 3 Cl s
148 -1.181665 7 H s 158 1.166549 8 H s
138 0.897828 6 H s 15 -0.720008 1 C px
Vector 24 Occ=0.000000D+00 E= 1.644188D-02
MO Center= -2.7D-01, -9.4D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.032946 1 C s 109 -2.819527 4 C s
138 2.758150 6 H s 43 -2.428977 2 C s
178 2.226323 10 H s 148 -1.885312 7 H s
168 -1.670733 9 H s 46 1.230013 2 C pz
158 -1.204711 8 H s 110 -0.997657 4 C px
Vector 25 Occ=0.000000D+00 E= 2.515102D-02
MO Center= -6.3D-01, -1.1D+00, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.630183 6 H s 128 -2.869896 5 H s
43 2.574297 2 C s 158 2.530576 8 H s
14 -2.217901 1 C s 168 -1.966931 9 H s
110 -1.911882 4 C px 148 1.609038 7 H s
109 -1.449231 4 C s 111 -1.178882 4 C py
Vector 26 Occ=0.000000D+00 E= 4.187235D-02
MO Center= -5.8D-01, 3.4D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.126727 2 C s 80 -4.918674 3 Cl s
158 -3.273985 8 H s 14 -2.997368 1 C s
109 -2.980057 4 C s 168 1.962214 9 H s
148 1.903841 7 H s 46 1.876350 2 C pz
82 1.514186 3 Cl py 138 1.477732 6 H s
Vector 27 Occ=0.000000D+00 E= 4.657203D-02
MO Center= -1.1D+00, -1.0D+00, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.171371 4 C s 128 -5.218987 5 H s
43 -4.957542 2 C s 168 4.714002 9 H s
148 -4.569632 7 H s 138 3.826235 6 H s
110 -3.443654 4 C px 16 2.357968 1 C py
45 1.785423 2 C py 112 -1.335317 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.707803D-02
MO Center= 1.1D-01, 4.3D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.358667 2 C s 109 -5.177638 4 C s
14 -3.487429 1 C s 158 -2.736914 8 H s
80 2.284423 3 Cl s 148 2.126700 7 H s
45 -2.059644 2 C py 178 -2.069354 10 H s
138 1.870682 6 H s 111 -1.425975 4 C py
Vector 29 Occ=0.000000D+00 E= 7.211651D-02
MO Center= -6.2D-01, -5.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.733913 2 C s 109 -11.390538 4 C s
14 -10.332887 1 C s 46 4.420510 2 C pz
15 -4.247142 1 C px 111 -3.551364 4 C py
178 3.521751 10 H s 45 -3.078967 2 C py
44 -2.399519 2 C px 168 -2.333012 9 H s
Vector 30 Occ=0.000000D+00 E= 8.698540D-02
MO Center= -3.1D-01, -5.3D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.176623 4 C s 43 7.674579 2 C s
45 -4.185576 2 C py 111 -3.256466 4 C py
158 2.470951 8 H s 14 -1.980027 1 C s
17 -1.879520 1 C pz 16 1.793369 1 C py
128 -1.659205 5 H s 80 1.455951 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.333356D-02
MO Center= -4.0D-01, -5.2D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.415453 2 C py 16 -2.007652 1 C py
80 -1.780992 3 Cl s 17 -1.442139 1 C pz
168 -1.376231 9 H s 43 1.360516 2 C s
158 1.103324 8 H s 111 -1.062778 4 C py
112 0.984009 4 C pz 44 0.913861 2 C px
Vector 32 Occ=0.000000D+00 E= 1.078846D-01
MO Center= 2.4D-01, 3.5D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.332104 2 C s 14 -15.555689 1 C s
109 -11.598897 4 C s 15 -5.104831 1 C px
80 -4.334650 3 Cl s 44 -4.271339 2 C px
110 2.978285 4 C px 45 -2.736499 2 C py
128 2.677707 5 H s 82 2.330869 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.146812D-01
MO Center= 2.4D-01, -4.9D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.934820 4 C s 14 -10.482093 1 C s
44 -7.700219 2 C px 111 5.063096 4 C py
15 -4.613916 1 C px 43 -4.559001 2 C s
45 4.407776 2 C py 168 -3.539102 9 H s
128 3.251659 5 H s 46 -1.994085 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.206170D-01
MO Center= 3.9D-01, -2.5D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.210046 1 C s 44 7.651071 2 C px
109 -6.931539 4 C s 45 -3.231981 2 C py
158 -2.777938 8 H s 43 -2.559979 2 C s
46 -2.402379 2 C pz 111 -2.313497 4 C py
110 -2.166149 4 C px 112 1.991232 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.251802D-01
MO Center= 1.4D-02, 2.2D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.575836 1 C s 109 -12.037061 4 C s
44 8.051352 2 C px 46 5.897904 2 C pz
111 -4.761550 4 C py 15 4.218728 1 C px
17 -4.143268 1 C pz 80 -4.084387 3 Cl s
43 3.697270 2 C s 158 3.493023 8 H s
Vector 36 Occ=0.000000D+00 E= 1.314846D-01
MO Center= -1.3D+00, -1.2D+00, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.952293 1 C s 109 4.679826 4 C s
46 -4.442374 2 C pz 158 -3.405710 8 H s
80 3.005843 3 Cl s 168 -2.990164 9 H s
178 -2.631078 10 H s 128 -1.832290 5 H s
105 -1.615870 4 C s 17 1.554183 1 C pz
Vector 37 Occ=0.000000D+00 E= 1.320221D-01
MO Center= 1.4D-01, 1.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.188553 2 C s 80 -10.812284 3 Cl s
45 6.533093 2 C py 46 4.904820 2 C pz
83 3.182210 3 Cl pz 44 2.870004 2 C px
16 -2.036447 1 C py 17 -1.938565 1 C pz
112 -1.688799 4 C pz 111 -1.636674 4 C py
Vector 38 Occ=0.000000D+00 E= 1.478706D-01
MO Center= -6.2D-01, 2.1D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.986464 2 C s 148 -4.357034 7 H s
109 -4.145996 4 C s 16 3.120501 1 C py
138 2.308456 6 H s 168 2.253737 9 H s
45 2.010696 2 C py 178 -1.968825 10 H s
14 1.723646 1 C s 46 -1.662778 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.521167D-01
MO Center= -6.2D-01, -2.3D-01, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.471350 2 C s 14 23.819822 1 C s
178 6.554096 10 H s 15 4.198420 1 C px
158 -3.442073 8 H s 44 3.193815 2 C px
46 2.336918 2 C pz 80 2.085604 3 Cl s
138 -1.412996 6 H s 148 -1.348834 7 H s
Vector 40 Occ=0.000000D+00 E= 1.552919D-01
MO Center= 4.1D-01, -7.3D-01, -3.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.251415 6 H s 14 5.623348 1 C s
110 -4.934337 4 C px 168 -4.416747 9 H s
17 -4.379642 1 C pz 109 -4.025498 4 C s
148 -3.889770 7 H s 44 3.219406 2 C px
80 -2.959323 3 Cl s 111 2.735807 4 C py
Vector 41 Occ=0.000000D+00 E= 1.599048D-01
MO Center= -1.5D-01, -4.0D-01, 9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.563264 4 C s 14 -14.105379 1 C s
43 -14.099870 2 C s 44 -6.681349 2 C px
15 -5.579260 1 C px 110 -4.977330 4 C px
148 -4.907097 7 H s 80 4.680351 3 Cl s
111 4.007089 4 C py 178 3.577007 10 H s
Vector 42 Occ=0.000000D+00 E= 1.674437D-01
MO Center= 8.8D-01, -1.2D+00, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.562681 2 C s 14 -14.940216 1 C s
109 -11.342567 4 C s 138 8.318995 6 H s
128 -8.180052 5 H s 111 -7.189491 4 C py
110 -6.113703 4 C px 80 -4.410965 3 Cl s
46 3.759947 2 C pz 15 -2.717156 1 C px
Vector 43 Occ=0.000000D+00 E= 1.820857D-01
MO Center= -5.7D-01, -1.4D+00, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.452699 2 C s 109 -9.520805 4 C s
110 4.929173 4 C px 158 -4.852453 8 H s
128 4.482434 5 H s 80 -4.261791 3 Cl s
148 4.058705 7 H s 17 2.974973 1 C pz
138 -2.954651 6 H s 45 -2.345009 2 C py
Vector 44 Occ=0.000000D+00 E= 1.894994D-01
MO Center= -9.0D-01, -4.5D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -23.039864 4 C s 43 21.061665 2 C s
14 -8.133124 1 C s 45 -7.492269 2 C py
168 -6.709482 9 H s 80 5.880585 3 Cl s
110 5.129128 4 C px 148 4.473081 7 H s
128 4.010374 5 H s 16 -3.904000 1 C py
Vector 45 Occ=0.000000D+00 E= 2.106189D-01
MO Center= -1.2D+00, -1.0D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.277670 2 C s 109 -10.902255 4 C s
14 -10.143894 1 C s 80 -6.801355 3 Cl s
15 -3.393672 1 C px 105 -3.120207 4 C s
158 -2.475218 8 H s 127 2.355353 5 H s
44 -2.218421 2 C px 46 2.208131 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.244236D-01
MO Center= -5.0D-01, -4.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.397382 2 C s 109 -29.391578 4 C s
14 -24.173640 1 C s 46 9.849328 2 C pz
80 -9.132903 3 Cl s 45 -6.314975 2 C py
44 -5.346500 2 C px 15 -5.042394 1 C px
178 4.686529 10 H s 110 4.182393 4 C px
Vector 47 Occ=0.000000D+00 E= 2.423179D-01
MO Center= -2.9D-01, -2.1D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.684771 3 Cl s 109 -11.386638 4 C s
45 -8.269317 2 C py 14 6.312069 1 C s
43 -5.803110 2 C s 46 -4.231360 2 C pz
111 -4.247807 4 C py 105 4.020973 4 C s
82 -3.620048 3 Cl py 16 -3.048058 1 C py
Vector 48 Occ=0.000000D+00 E= 2.535721D-01
MO Center= -2.8D-01, -2.7D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.136994 2 C s 14 -12.440738 1 C s
80 -10.668826 3 Cl s 177 -3.662243 10 H s
15 -3.393926 1 C px 44 -3.237122 2 C px
110 3.160138 4 C px 138 -2.994719 6 H s
82 2.740724 3 Cl py 45 2.557795 2 C py
Vector 49 Occ=0.000000D+00 E= 2.712523D-01
MO Center= 7.8D-02, -7.5D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.713193 2 C s 14 -12.590939 1 C s
109 -6.831225 4 C s 110 -6.106705 4 C px
44 4.831408 2 C px 111 -4.695424 4 C py
138 4.540498 6 H s 128 -4.391051 5 H s
80 -4.330892 3 Cl s 10 -3.958837 1 C s
Vector 50 Occ=0.000000D+00 E= 2.944022D-01
MO Center= -3.7D-01, -4.6D-01, -3.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.149182 1 C s 43 -13.023990 2 C s
39 -6.597738 2 C s 10 4.766221 1 C s
15 4.093545 1 C px 109 -4.056952 4 C s
105 3.899304 4 C s 45 -3.822561 2 C py
157 -3.460267 8 H s 178 3.228857 10 H s
Vector 51 Occ=0.000000D+00 E= 3.072437D-01
MO Center= -6.2D-01, -8.0D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.574834 2 C s 14 11.578345 1 C s
109 11.084557 4 C s 10 7.810142 1 C s
110 -6.869010 4 C px 147 -4.281740 7 H s
45 4.249946 2 C py 138 4.148740 6 H s
127 -4.076004 5 H s 148 -3.362111 7 H s
Vector 52 Occ=0.000000D+00 E= 3.388564D-01
MO Center= -3.9D-01, -3.7D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.428701 2 C s 109 -26.926264 4 C s
80 -17.193374 3 Cl s 177 -6.613090 10 H s
110 5.207795 4 C px 39 4.926087 2 C s
157 -4.809720 8 H s 46 4.628417 2 C pz
105 -4.035326 4 C s 111 -3.816660 4 C py
Vector 53 Occ=0.000000D+00 E= 4.153862D-01
MO Center= -6.9D-01, 6.7D-02, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.278619 1 C s 43 -5.025090 2 C s
105 -4.376083 4 C s 6 -2.633098 1 C s
167 -2.386005 9 H s 80 2.333330 3 Cl s
16 -2.175761 1 C py 39 1.733473 2 C s
168 -1.737581 9 H s 109 1.649297 4 C s
Vector 54 Occ=0.000000D+00 E= 4.256109D-01
MO Center= -1.3D-01, 5.2D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.101042 2 C s 14 -7.937106 1 C s
109 -7.557533 4 C s 64 3.920697 3 Cl s
39 -3.341696 2 C s 80 -2.977726 3 Cl s
10 -2.595066 1 C s 78 -1.666411 3 Cl py
82 1.664981 3 Cl py 157 1.659203 8 H s
Vector 55 Occ=0.000000D+00 E= 4.358114D-01
MO Center= -2.0D-01, -2.4D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.269661 2 C s 109 -12.868967 4 C s
105 -8.048830 4 C s 80 -5.436745 3 Cl s
46 5.019827 2 C pz 14 -4.890314 1 C s
45 -3.925993 2 C py 101 2.943932 4 C s
157 -2.603469 8 H s 110 2.438568 4 C px
Vector 56 Occ=0.000000D+00 E= 4.365646D-01
MO Center= 5.4D-02, -4.1D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.548232 1 C s 128 -5.011474 5 H s
111 -4.550930 4 C py 110 -4.351948 4 C px
44 4.197245 2 C px 43 -3.923701 2 C s
10 -3.724632 1 C s 105 3.240112 4 C s
138 3.226486 6 H s 127 -2.708384 5 H s
Vector 57 Occ=0.000000D+00 E= 4.697202D-01
MO Center= -1.9D-01, 2.0D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.842294 1 C s 109 3.868649 4 C s
46 -2.750550 2 C pz 39 -2.252599 2 C s
14 2.221408 1 C s 158 -1.969782 8 H s
17 1.926063 1 C pz 43 1.880601 2 C s
177 -1.688174 10 H s 178 -1.678157 10 H s
Vector 58 Occ=0.000000D+00 E= 4.881581D-01
MO Center= 3.4D-01, 1.7D-01, 7.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.251434 2 C s 14 -12.635649 1 C s
105 -7.166102 4 C s 80 -6.508344 3 Cl s
39 5.751806 2 C s 10 -4.941803 1 C s
44 -3.777803 2 C px 46 2.461177 2 C pz
101 2.196819 4 C s 15 -2.083914 1 C px
Vector 59 Occ=0.000000D+00 E= 4.908211D-01
MO Center= 2.5D-01, -1.6D-01, 3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.797999 4 C s 43 -15.045707 2 C s
45 3.847486 2 C py 10 3.312545 1 C s
80 2.698845 3 Cl s 39 -2.641416 2 C s
14 2.075186 1 C s 46 -2.069097 2 C pz
128 -2.052354 5 H s 127 -1.874025 5 H s
Vector 60 Occ=0.000000D+00 E= 4.982695D-01
MO Center= 1.6D-01, -9.2D-02, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.122478 2 C s 109 -3.648537 4 C s
138 2.964139 6 H s 105 2.917297 4 C s
10 -2.872754 1 C s 46 -2.225164 2 C pz
110 -1.877648 4 C px 137 1.855680 6 H s
14 -1.564144 1 C s 101 -1.468949 4 C s
Vector 61 Occ=0.000000D+00 E= 5.094922D-01
MO Center= -2.3D-01, -1.9D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -11.797984 1 C s 39 -11.620268 2 C s
10 11.539272 1 C s 43 9.891149 2 C s
105 5.521648 4 C s 6 -3.191047 1 C s
35 3.206563 2 C s 44 -3.206602 2 C px
46 2.357258 2 C pz 40 2.226579 2 C px
Vector 62 Occ=0.000000D+00 E= 5.139362D-01
MO Center= -1.0D-01, 8.1D-02, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.023564 4 C s 43 -8.117329 2 C s
46 -5.869151 2 C pz 39 4.857792 2 C s
10 3.830229 1 C s 80 3.303748 3 Cl s
17 2.641824 1 C pz 178 -2.104093 10 H s
14 -2.090001 1 C s 105 -1.994305 4 C s
Vector 63 Occ=0.000000D+00 E= 5.231092D-01
MO Center= 2.9D-01, -1.1D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.505716 1 C s 43 -4.122415 2 C s
109 4.134644 4 C s 44 3.874606 2 C px
10 -2.971528 1 C s 178 -2.632651 10 H s
46 -2.537746 2 C pz 41 2.485826 2 C py
105 2.262971 4 C s 177 -2.195866 10 H s
Vector 64 Occ=0.000000D+00 E= 5.524596D-01
MO Center= 2.2D-02, -9.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.432742 2 C s 14 -10.649501 1 C s
105 -9.389949 4 C s 80 -3.843722 3 Cl s
109 -3.605777 4 C s 15 -3.335811 1 C px
101 3.172118 4 C s 10 -2.911842 1 C s
64 -2.535275 3 Cl s 137 2.265841 6 H s
Vector 65 Occ=0.000000D+00 E= 5.574522D-01
MO Center= -3.1D-02, -5.7D-03, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.407243 2 C s 43 7.132823 2 C s
80 -5.954670 3 Cl s 177 -2.965217 10 H s
35 -2.641879 2 C s 105 -2.550374 4 C s
109 -2.142866 4 C s 64 2.043901 3 Cl s
158 -2.026419 8 H s 147 -1.950207 7 H s
Vector 66 Occ=0.000000D+00 E= 5.670546D-01
MO Center= -2.1D-01, -6.2D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.469578 2 C s 109 -9.024887 4 C s
10 -7.993731 1 C s 14 -4.625084 1 C s
64 -3.878863 3 Cl s 45 -2.935234 2 C py
6 2.801463 1 C s 105 2.562423 4 C s
110 2.369420 4 C px 44 -2.293108 2 C px
Vector 67 Occ=0.000000D+00 E= 5.768232D-01
MO Center= -5.1D-01, -7.0D-01, -8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479788 2 C s 80 -4.688921 3 Cl s
43 3.191331 2 C s 148 -2.519135 7 H s
16 2.267854 1 C py 46 2.266403 2 C pz
110 -2.157027 4 C px 157 -1.837749 8 H s
13 1.768097 1 C pz 138 1.691859 6 H s
Vector 68 Occ=0.000000D+00 E= 5.878138D-01
MO Center= -6.3D-01, -2.5D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.744205 2 C s 10 -7.642263 1 C s
109 2.913613 4 C s 177 -2.700695 10 H s
157 2.536499 8 H s 6 2.480375 1 C s
35 -2.260250 2 C s 105 -2.033859 4 C s
147 1.919356 7 H s 24 1.626341 1 C dxx
Vector 69 Occ=0.000000D+00 E= 5.970711D-01
MO Center= -1.1D+00, -9.3D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.613239 2 C s 109 -5.375653 4 C s
105 -5.226418 4 C s 168 3.182623 9 H s
167 -3.116662 9 H s 14 -2.837212 1 C s
111 -2.621250 4 C py 39 2.516038 2 C s
13 -2.489749 1 C pz 10 2.323253 1 C s
Vector 70 Occ=0.000000D+00 E= 6.010299D-01
MO Center= -8.6D-01, -2.7D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.633692 2 C s 44 3.078534 2 C px
11 -2.667966 1 C px 147 -2.542194 7 H s
43 -2.423350 2 C s 10 -2.347042 1 C s
12 2.326315 1 C py 40 -2.297514 2 C px
178 -2.216033 10 H s 148 2.154377 7 H s
Vector 71 Occ=0.000000D+00 E= 6.128082D-01
MO Center= -1.7D-01, -7.3D-01, -3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.448207 2 C s 43 5.634687 2 C s
10 -5.001057 1 C s 105 -4.548333 4 C s
14 -4.445111 1 C s 80 -4.083090 3 Cl s
35 -2.613130 2 C s 177 -2.472089 10 H s
137 2.376606 6 H s 167 2.372791 9 H s
Vector 72 Occ=0.000000D+00 E= 6.240039D-01
MO Center= 7.5D-02, -2.5D-01, -4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.941379 2 C s 64 -3.398168 3 Cl s
14 -2.941463 1 C s 43 2.224785 2 C s
177 -2.227623 10 H s 42 -1.966739 2 C pz
10 1.927954 1 C s 80 1.746281 3 Cl s
147 -1.560548 7 H s 105 -1.376996 4 C s
Vector 73 Occ=0.000000D+00 E= 6.290401D-01
MO Center= 2.1D-01, -7.2D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.376104 2 C s 39 7.832602 2 C s
14 -7.281995 1 C s 109 -7.261871 4 C s
64 -6.988831 3 Cl s 177 -4.278617 10 H s
10 -3.361356 1 C s 107 -2.914231 4 C py
127 -2.866954 5 H s 63 2.462807 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.449926D-01
MO Center= -5.9D-02, -9.7D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.690368 2 C s 109 -13.048233 4 C s
39 10.628352 2 C s 14 -6.083848 1 C s
110 5.198229 4 C px 64 -4.807581 3 Cl s
105 -4.120035 4 C s 137 -4.011232 6 H s
127 3.848146 5 H s 177 -3.777773 10 H s
Vector 75 Occ=0.000000D+00 E= 6.752418D-01
MO Center= -2.9D-01, -5.2D-01, -4.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.254734 1 C s 109 -7.254879 4 C s
105 5.973475 4 C s 64 -5.760539 3 Cl s
80 5.407072 3 Cl s 43 -5.287835 2 C s
39 -3.893778 2 C s 10 3.737529 1 C s
45 -3.614535 2 C py 157 -3.100526 8 H s
Vector 76 Occ=0.000000D+00 E= 6.942232D-01
MO Center= -6.2D-01, -3.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.105602 4 C s 39 9.845492 2 C s
14 8.831185 1 C s 80 -7.632782 3 Cl s
10 5.817395 1 C s 157 -4.450944 8 H s
43 4.346207 2 C s 147 -3.818854 7 H s
41 -3.651084 2 C py 45 3.317217 2 C py
Vector 77 Occ=0.000000D+00 E= 7.348746D-01
MO Center= -3.0D-01, -4.3D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.099657 2 C s 39 -17.129822 2 C s
109 -16.161842 4 C s 10 8.292443 1 C s
14 -8.268904 1 C s 80 -8.168643 3 Cl s
35 5.136714 2 C s 105 4.601125 4 C s
177 -3.652547 10 H s 58 3.208203 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.431912D-01
MO Center= -2.5D-02, -3.2D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.956205 1 C s 43 -5.637904 2 C s
14 -4.878196 1 C s 80 4.491898 3 Cl s
64 -4.466868 3 Cl s 109 4.234116 4 C s
40 3.983388 2 C px 105 -3.084953 4 C s
11 2.767014 1 C px 110 -2.292484 4 C px
Vector 79 Occ=0.000000D+00 E= 7.837980D-01
MO Center= 7.8D-03, -1.9D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.276164 2 C s 43 -3.369704 2 C s
105 -3.160382 4 C s 109 2.564159 4 C s
107 -2.491908 4 C py 106 -1.914891 4 C px
12 1.890714 1 C py 126 -1.630703 5 H s
40 1.574078 2 C px 111 1.574889 4 C py
Vector 80 Occ=0.000000D+00 E= 8.040772D-01
MO Center= -4.4D-01, 1.1D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.542409 2 C s 14 -11.684949 1 C s
39 -10.502461 2 C s 10 8.866811 1 C s
80 -4.190267 3 Cl s 11 3.003112 1 C px
35 2.696009 2 C s 64 2.600512 3 Cl s
15 -2.557898 1 C px 40 2.411154 2 C px
Vector 81 Occ=0.000000D+00 E= 8.587649D-01
MO Center= -3.6D-01, -5.2D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.722119 2 C s 109 -6.588830 4 C s
39 -5.762989 2 C s 64 3.951722 3 Cl s
105 3.821780 4 C s 80 -2.708309 3 Cl s
14 -2.613548 1 C s 42 -1.730334 2 C pz
35 1.640300 2 C s 40 -1.625836 2 C px
Vector 82 Occ=0.000000D+00 E= 8.830468D-01
MO Center= -1.3D-01, -8.2D-02, 3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.191479 2 C s 64 7.047126 3 Cl s
39 -5.927690 2 C s 80 -3.685854 3 Cl s
109 -3.384348 4 C s 63 -2.589576 3 Cl s
14 -1.921261 1 C s 35 1.620011 2 C s
106 -1.596668 4 C px 90 -1.572276 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.075640D-01
MO Center= -2.0D-01, -5.2D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.773513 2 C s 64 -3.175134 3 Cl s
109 -2.978037 4 C s 41 1.957076 2 C py
105 1.848551 4 C s 110 1.733286 4 C px
42 -1.532551 2 C pz 106 -1.381394 4 C px
176 -1.227204 10 H s 63 1.160906 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.504754D-01
MO Center= -1.5D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.931768 2 C s 40 -2.567542 2 C px
106 2.307751 4 C px 109 -2.266716 4 C s
107 1.817039 4 C py 136 -1.604543 6 H s
80 -1.235837 3 Cl s 42 -1.205894 2 C pz
10 -1.152065 1 C s 138 1.127877 6 H s
Vector 85 Occ=0.000000D+00 E= 9.823901D-01
MO Center= -1.1D-01, -7.8D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.155019 2 C s 10 -3.198611 1 C s
109 -3.016234 4 C s 64 -2.962835 3 Cl s
41 -1.622408 2 C py 42 1.597089 2 C pz
14 1.546795 1 C s 58 -1.306333 2 C dzz
11 -1.298049 1 C px 101 -1.261425 4 C s
Vector 86 Occ=0.000000D+00 E= 9.989992D-01
MO Center= -1.6D-01, -1.1D+00, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.938659 2 C s 109 -3.715816 4 C s
80 -2.405930 3 Cl s 40 -1.902760 2 C px
46 1.749371 2 C pz 10 -1.387137 1 C s
111 -1.372701 4 C py 11 -1.355429 1 C px
14 -0.966735 1 C s 146 -0.855236 7 H s
Vector 87 Occ=0.000000D+00 E= 1.042272D+00
MO Center= -3.4D-01, -3.8D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.030398 1 C s 64 -2.963378 3 Cl s
43 -2.654048 2 C s 6 -2.214165 1 C s
105 1.635593 4 C s 42 1.551445 2 C pz
40 -1.510101 2 C px 39 -1.490404 2 C s
29 -1.357171 1 C dzz 109 1.307437 4 C s
Vector 88 Occ=0.000000D+00 E= 1.062300D+00
MO Center= 1.6D-02, -9.2D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.730289 2 C s 64 -5.014922 3 Cl s
42 4.328966 2 C pz 35 -1.981614 2 C s
43 1.912233 2 C s 13 -1.815806 1 C pz
109 -1.804375 4 C s 176 1.679221 10 H s
128 1.629944 5 H s 10 -1.567502 1 C s
Vector 89 Occ=0.000000D+00 E= 1.095642D+00
MO Center= -7.9D-01, -3.1D-01, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.928326 2 C s 105 -5.374988 4 C s
109 -4.765597 4 C s 14 -3.326993 1 C s
80 -2.753086 3 Cl s 46 2.666840 2 C pz
39 2.180059 2 C s 12 -1.964388 1 C py
101 1.842257 4 C s 107 -1.533237 4 C py
Vector 90 Occ=0.000000D+00 E= 1.124092D+00
MO Center= -3.3D-01, -8.5D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.042788 1 C s 43 -5.047160 2 C s
64 3.778098 3 Cl s 40 -2.212782 2 C px
44 2.037827 2 C px 63 -1.296611 3 Cl s
15 1.248013 1 C px 177 1.201531 10 H s
123 -1.136707 4 C dyz 80 -1.118574 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.150978D+00
MO Center= -4.9D-01, -5.6D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.884197 2 C py 43 4.723430 2 C s
105 4.060455 4 C s 109 -4.035845 4 C s
42 -3.727456 2 C pz 39 -3.188108 2 C s
12 -2.319392 1 C py 13 2.129124 1 C pz
64 -1.854630 3 Cl s 107 1.791444 4 C py
Vector 92 Occ=0.000000D+00 E= 1.167251D+00
MO Center= -7.5D-01, -6.3D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.005372 4 C s 13 3.395682 1 C pz
39 -3.244461 2 C s 101 -2.726316 4 C s
42 -2.252336 2 C pz 119 -2.134579 4 C dxx
41 -1.841635 2 C py 156 -1.830688 8 H s
12 1.726165 1 C py 10 1.667493 1 C s
Vector 93 Occ=0.000000D+00 E= 1.190942D+00
MO Center= -1.0D+00, -3.2D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.782292 2 C s 39 7.525553 2 C s
10 -6.657789 1 C s 105 -5.127620 4 C s
109 -4.622854 4 C s 14 -4.157398 1 C s
64 -3.981841 3 Cl s 80 -3.044121 3 Cl s
46 2.835537 2 C pz 6 2.788164 1 C s
Vector 94 Occ=0.000000D+00 E= 1.224537D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.591780 1 C s 105 -2.988181 4 C s
41 -2.858093 2 C py 12 2.282819 1 C py
109 1.993429 4 C s 6 -1.494099 1 C s
29 -1.495328 1 C dzz 42 -1.395093 2 C pz
14 1.334197 1 C s 123 1.324841 4 C dyz
Vector 95 Occ=0.000000D+00 E= 1.254849D+00
MO Center= -3.1D-01, -6.3D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.058007 2 C s 105 -8.491207 4 C s
10 4.872135 1 C s 109 -4.722694 4 C s
101 4.552333 4 C s 14 -3.979713 1 C s
124 3.233649 4 C dzz 119 2.958691 4 C dxx
64 -2.618793 3 Cl s 122 2.575672 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.263875D+00
MO Center= -2.0D-01, -7.5D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.503712 2 C s 105 -4.001938 4 C s
14 -3.535141 1 C s 107 -2.518660 4 C py
109 -2.496753 4 C s 176 -2.245420 10 H s
46 2.209144 2 C pz 42 -1.749416 2 C pz
58 1.734359 2 C dzz 64 1.683409 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.290395D+00
MO Center= -7.3D-01, -7.0D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.510428 2 C s 10 -10.208642 1 C s
109 -7.547443 4 C s 14 -5.415253 1 C s
11 -4.208582 1 C px 105 -4.043753 4 C s
80 -3.892275 3 Cl s 39 3.853683 2 C s
27 2.848833 1 C dyy 6 2.732472 1 C s
Vector 98 Occ=0.000000D+00 E= 1.301196D+00
MO Center= -2.8D-01, -7.5D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.011998 2 C s 105 -3.484173 4 C s
109 2.756744 4 C s 40 2.680634 2 C px
10 2.640562 1 C s 64 -2.578049 3 Cl s
43 -2.511947 2 C s 110 -2.273833 4 C px
107 -2.235716 4 C py 11 2.058836 1 C px
Vector 99 Occ=0.000000D+00 E= 1.324161D+00
MO Center= -6.1D-01, -6.7D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.529191 4 C s 39 -7.973258 2 C s
109 -6.771028 4 C s 41 4.310087 2 C py
10 -4.220695 1 C s 107 3.244653 4 C py
45 -2.576469 2 C py 106 -2.475894 4 C px
40 -2.087645 2 C px 43 1.931212 2 C s
Vector 100 Occ=0.000000D+00 E= 1.357156D+00
MO Center= -6.0D-01, -5.2D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.925787 2 C px 39 -3.951775 2 C s
6 2.670870 1 C s 24 2.409631 1 C dxx
44 -2.220910 2 C px 14 -2.035891 1 C s
58 1.896233 2 C dzz 27 1.729344 1 C dyy
176 -1.632891 10 H s 127 -1.609780 5 H s
Vector 101 Occ=0.000000D+00 E= 1.375369D+00
MO Center= -4.9D-01, -4.5D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.061099 2 C s 43 -3.836031 2 C s
64 -2.483804 3 Cl s 6 -2.322809 1 C s
24 -2.283373 1 C dxx 119 -2.253412 4 C dxx
146 2.142507 7 H s 58 -2.093152 2 C dzz
35 -1.977490 2 C s 27 -1.922858 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.398779D+00
MO Center= -4.9D-01, -6.3D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.853370 1 C s 105 -2.415178 4 C s
10 -2.243465 1 C s 11 2.083646 1 C px
35 -2.029630 2 C s 53 -2.015494 2 C dxx
101 2.008498 4 C s 106 1.729400 4 C px
136 -1.707068 6 H s 119 1.668914 4 C dxx
Vector 103 Occ=0.000000D+00 E= 1.431343D+00
MO Center= -2.9D-01, -9.9D-01, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.975358 2 C s 10 5.488887 1 C s
43 -4.138381 2 C s 105 3.683652 4 C s
101 -3.431097 4 C s 122 -3.027807 4 C dyy
80 2.406444 3 Cl s 119 -2.323201 4 C dxx
120 2.254105 4 C dxy 56 2.194909 2 C dyy
Vector 104 Occ=0.000000D+00 E= 1.460011D+00
MO Center= -3.5D-01, -6.0D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.984470 2 C s 6 -2.579574 1 C s
105 -2.518467 4 C s 24 -2.156080 1 C dxx
29 -2.092924 1 C dzz 57 1.918913 2 C dyz
40 -1.740735 2 C px 56 -1.704887 2 C dyy
10 1.559975 1 C s 35 -1.550032 2 C s
Vector 105 Occ=0.000000D+00 E= 1.468492D+00
MO Center= -3.1D-01, -5.1D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.386464 2 C s 39 8.001303 2 C s
10 -7.474760 1 C s 109 -4.397839 4 C s
29 3.435423 1 C dzz 6 3.285889 1 C s
177 -3.214440 10 H s 14 -3.040186 1 C s
105 -2.675423 4 C s 80 -2.572004 3 Cl s
Vector 106 Occ=0.000000D+00 E= 1.486890D+00
MO Center= -1.4D+00, -4.2D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.090746 8 H s 10 3.097310 1 C s
13 -2.876395 1 C pz 14 -2.808797 1 C s
29 -2.610643 1 C dzz 157 2.275916 8 H s
176 -2.272285 10 H s 164 -2.225679 8 H pz
9 -1.950776 1 C pz 146 -1.767983 7 H s
Vector 107 Occ=0.000000D+00 E= 1.504331D+00
MO Center= -2.2D-01, -1.0D+00, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.167591 2 C s 43 -7.492972 2 C s
10 -5.613342 1 C s 126 3.518098 5 H s
35 -3.499151 2 C s 56 -3.005957 2 C dyy
58 -2.854501 2 C dzz 120 -2.805790 4 C dxy
11 -2.447568 1 C px 127 2.371798 5 H s
Vector 108 Occ=0.000000D+00 E= 1.521535D+00
MO Center= -7.6D-02, -9.7D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.073114 2 C s 14 -6.831572 1 C s
105 -6.096152 4 C s 10 4.667681 1 C s
39 3.316780 2 C s 6 -2.816979 1 C s
80 -2.436928 3 Cl s 166 2.275690 9 H s
27 -2.233075 1 C dyy 29 -2.003804 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.534967D+00
MO Center= -5.9D-01, -7.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.605436 1 C s 166 4.290891 9 H s
105 3.847017 4 C s 6 -3.630743 1 C s
27 -2.878868 1 C dyy 25 -2.860764 1 C dxy
29 -2.578940 1 C dzz 24 -2.424356 1 C dxx
12 2.336550 1 C py 28 -1.843653 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.561461D+00
MO Center= 5.2D-02, -6.9D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.841277 4 C s 109 -7.126741 4 C s
43 5.850334 2 C s 122 -4.044667 4 C dyy
39 -2.649061 2 C s 101 -2.552958 4 C s
176 -2.560601 10 H s 35 2.430594 2 C s
58 2.386529 2 C dzz 126 2.338844 5 H s
Vector 111 Occ=0.000000D+00 E= 1.594783D+00
MO Center= -5.5D-01, -4.9D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.078732 2 C s 109 -9.093473 4 C s
39 -8.168001 2 C s 10 6.013104 1 C s
35 5.110989 2 C s 80 -4.306470 3 Cl s
14 -4.277890 1 C s 58 4.254449 2 C dzz
176 -4.203608 10 H s 53 3.491290 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.617348D+00
MO Center= -4.3D-01, -5.3D-01, -4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.815840 2 C s 10 -8.498326 1 C s
105 -3.518645 4 C s 56 -3.216835 2 C dyy
35 -2.744991 2 C s 58 -2.675154 2 C dzz
54 -2.272431 2 C dxy 43 -2.244508 2 C s
25 -1.998055 1 C dxy 53 -1.950879 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.637593D+00
MO Center= -1.2D+00, -3.5D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.734123 2 C s 14 8.259891 1 C s
105 -6.859550 4 C s 43 -5.205176 2 C s
35 -4.415776 2 C s 58 -3.615596 2 C dzz
56 -2.921156 2 C dyy 11 -2.903396 1 C px
55 2.874600 2 C dxz 53 -2.663814 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.693374D+00
MO Center= -8.0D-01, -8.0D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.598007 1 C s 14 5.389783 1 C s
39 4.994784 2 C s 10 -4.922038 1 C s
27 4.188030 1 C dyy 109 -4.008305 4 C s
146 -4.012451 7 H s 136 3.610134 6 H s
29 3.089971 1 C dzz 64 -3.050401 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.767450D+00
MO Center= -1.1D-01, -7.0D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.308637 4 C s 126 -4.230740 5 H s
64 -3.774848 3 Cl s 136 -3.754245 6 H s
39 3.634796 2 C s 119 3.516484 4 C dxx
122 3.162505 4 C dyy 53 -3.073991 2 C dxx
120 2.882594 4 C dxy 55 -2.471852 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806607D+00
MO Center= 5.6D-01, 9.3D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.642484 3 Cl s 80 -6.719629 3 Cl s
39 -5.932812 2 C s 95 -4.975442 3 Cl dzz
90 -4.891016 3 Cl dxx 93 -4.882621 3 Cl dyy
43 3.699017 2 C s 35 2.506056 2 C s
58 1.887886 2 C dzz 63 -1.857352 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355641D+00
MO Center= 4.2D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.141393 1 C s 74 1.929837 3 Cl px
39 1.890171 2 C s 71 -1.727667 3 Cl px
10 -1.234863 1 C s 77 -1.151717 3 Cl px
109 -0.996180 4 C s 44 0.817998 2 C px
65 0.673650 3 Cl px 35 -0.645975 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369212D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.758841 2 C s 109 -2.416155 4 C s
76 1.736335 3 Cl pz 73 -1.554578 3 Cl pz
75 -1.356962 3 Cl py 72 1.203814 3 Cl py
39 -1.088437 2 C s 80 -1.074477 3 Cl s
79 -1.057431 3 Cl pz 78 0.811611 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.448434D+00
MO Center= 5.1D-01, 8.9D-01, 4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.348071 2 C s 39 3.201183 2 C s
14 -2.222204 1 C s 10 -2.034260 1 C s
109 -1.709543 4 C s 105 -1.421535 4 C s
46 1.107455 2 C pz 85 0.923027 3 Cl dxy
6 0.772553 1 C s 64 -0.703931 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471590D+00
MO Center= 5.3D-01, 9.0D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.004346 2 C s 105 -2.343466 4 C s
80 -1.807802 3 Cl s 10 1.172911 1 C s
109 -1.142279 4 C s 41 -1.068231 2 C py
39 0.960472 2 C s 86 -0.945884 3 Cl dxz
46 0.917823 2 C pz 88 0.805334 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.510012D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.603521 2 C s 14 -2.040705 1 C s
80 -1.834364 3 Cl s 75 -1.622821 3 Cl py
42 -1.438918 2 C pz 72 1.163026 3 Cl py
76 -1.076240 3 Cl pz 86 1.033915 3 Cl dxz
45 0.917004 2 C py 10 -0.875054 1 C s
Vector 122 Occ=0.000000D+00 E= 2.538785D+00
MO Center= 9.6D-02, 7.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.345281 2 C px 156 -1.303093 8 H s
39 -1.174597 2 C s 10 1.119625 1 C s
14 -1.023947 1 C s 85 -0.939314 3 Cl dxy
88 0.902603 3 Cl dyz 80 0.831598 3 Cl s
86 -0.815975 3 Cl dxz 91 0.813789 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.588146D+00
MO Center= 5.1D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.301274 2 C s 105 -1.462188 4 C s
41 -1.105275 2 C py 64 -1.072100 3 Cl s
95 1.050151 3 Cl dzz 42 1.044070 2 C pz
56 -0.861359 2 C dyy 110 0.858231 4 C px
89 -0.782350 3 Cl dzz 35 -0.771978 2 C s
Vector 124 Occ=0.000000D+00 E= 2.662070D+00
MO Center= -9.0D-01, -1.7D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.177407 2 C s 109 -3.503065 4 C s
39 -3.432451 2 C s 14 -2.938347 1 C s
146 -2.660162 7 H s 176 2.574968 10 H s
13 -1.874698 1 C pz 156 1.738114 8 H s
166 -1.621765 9 H s 136 -1.393304 6 H s
Vector 125 Occ=0.000000D+00 E= 2.737102D+00
MO Center= 2.3D-02, -7.0D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.233603 4 C s 43 -4.671222 2 C s
64 3.793271 3 Cl s 136 3.158963 6 H s
166 -2.587338 9 H s 101 -2.085706 4 C s
126 2.037939 5 H s 39 -1.736575 2 C s
45 1.477588 2 C py 119 -1.415066 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.745242D+00
MO Center= -1.4D-01, -8.0D-03, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.043693 3 Cl s 39 2.930146 2 C s
43 2.862012 2 C s 14 -2.068039 1 C s
166 -1.804977 9 H s 126 -1.490839 5 H s
42 1.467197 2 C pz 146 1.467345 7 H s
12 -1.318939 1 C py 176 1.257064 10 H s
Vector 127 Occ=0.000000D+00 E= 2.802885D+00
MO Center= 3.3D-02, -7.1D-01, -9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.658370 3 Cl s 126 -3.584377 5 H s
101 2.239784 4 C s 136 -1.782851 6 H s
39 -1.429511 2 C s 119 1.412210 4 C dxx
122 1.276705 4 C dyy 146 1.234019 7 H s
63 -1.197869 3 Cl s 133 -1.166672 5 H py
Vector 128 Occ=0.000000D+00 E= 2.820066D+00
MO Center= 2.1D-01, -1.0D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.676985 2 C s 39 2.528747 2 C s
176 -2.261471 10 H s 10 -2.108980 1 C s
14 1.909542 1 C s 156 1.555921 8 H s
64 -1.464689 3 Cl s 104 -1.267238 4 C pz
41 1.150296 2 C py 146 1.087383 7 H s
Vector 129 Occ=0.000000D+00 E= 2.882185D+00
MO Center= 4.6D-02, -9.7D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.179986 6 H s 126 2.931630 5 H s
106 2.645098 4 C px 146 2.613078 7 H s
43 -2.275319 2 C s 110 -1.947596 4 C px
14 1.855957 1 C s 109 1.579404 4 C s
138 1.477924 6 H s 12 -1.452998 1 C py
Vector 130 Occ=0.000000D+00 E= 2.957606D+00
MO Center= -4.7D-01, -6.2D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.762103 1 C s 43 -3.649821 2 C s
166 2.836323 9 H s 136 2.176621 6 H s
10 -2.112683 1 C s 176 1.853788 10 H s
101 -1.597067 4 C s 126 1.593702 5 H s
109 1.448969 4 C s 122 -1.307091 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.965967D+00
MO Center= -1.9D-01, -5.9D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.466282 10 H s 156 -2.798692 8 H s
43 2.683286 2 C s 14 -1.856598 1 C s
35 -1.578012 2 C s 101 1.353352 4 C s
136 -1.338894 6 H s 53 -1.282835 2 C dxx
6 1.148521 1 C s 184 1.141671 10 H pz
Vector 132 Occ=0.000000D+00 E= 3.025841D+00
MO Center= -4.4D-01, -7.0D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.723342 8 H s 10 2.627031 1 C s
166 -1.956079 9 H s 14 -1.384997 1 C s
105 -1.139034 4 C s 6 1.112529 1 C s
126 1.114452 5 H s 43 1.088008 2 C s
146 -1.031037 7 H s 164 0.959395 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.137967D+00
MO Center= -4.1D-01, -7.2D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.329682 7 H s 136 1.650251 6 H s
105 -1.516033 4 C s 12 -1.193537 1 C py
10 -1.080648 1 C s 43 1.055587 2 C s
80 -1.056856 3 Cl s 25 0.709067 1 C dxy
120 0.706237 4 C dxy 117 -0.696638 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.199148D+00
MO Center= -8.6D-01, -6.9D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.482770 2 C s 109 -1.826116 4 C s
146 -1.532048 7 H s 156 1.448930 8 H s
166 -1.392281 9 H s 39 -1.243924 2 C s
13 -1.227878 1 C pz 10 1.218713 1 C s
64 -1.036337 3 Cl s 26 0.909186 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.231151D+00
MO Center= -8.2D-01, -7.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.875799 4 C s 166 -1.877092 9 H s
28 1.102256 1 C dyz 146 0.912229 7 H s
43 -0.905513 2 C s 156 0.884200 8 H s
26 0.875732 1 C dxz 25 0.803369 1 C dxy
12 -0.785588 1 C py 168 0.722681 9 H s
Vector 136 Occ=0.000000D+00 E= 3.245738D+00
MO Center= -8.1D-02, -7.8D-01, -3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.040275 2 C s 126 -1.939016 5 H s
10 1.819777 1 C s 156 -1.530936 8 H s
166 -1.162041 9 H s 103 -0.977312 4 C py
176 0.922074 10 H s 105 0.853731 4 C s
109 -0.838435 4 C s 177 -0.823067 10 H s
Vector 137 Occ=0.000000D+00 E= 3.304500D+00
MO Center= 1.9D-01, -1.4D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.766790 2 C s 10 3.540564 1 C s
109 3.381516 4 C s 40 1.689112 2 C px
120 -1.644838 4 C dxy 14 1.620826 1 C s
105 -1.461839 4 C s 176 -1.280955 10 H s
127 -1.149585 5 H s 124 0.957836 4 C dzz
Vector 138 Occ=0.000000D+00 E= 3.360465D+00
MO Center= 2.4D-01, -1.3D+00, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.500382 2 C s 42 -1.929147 2 C pz
14 -1.882751 1 C s 176 -1.456236 10 H s
105 -1.291512 4 C s 117 -1.201934 4 C dyz
121 -1.101199 4 C dxz 39 -1.036417 2 C s
115 1.010660 4 C dxz 123 1.015412 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.403983D+00
MO Center= -3.0D-01, -6.3D-01, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.301000 1 C s 43 -3.205075 2 C s
11 1.696322 1 C px 109 1.685343 4 C s
40 1.424860 2 C px 35 -1.380726 2 C s
53 -1.331370 2 C dxx 105 -1.330373 4 C s
64 -1.220431 3 Cl s 156 -1.206682 8 H s
Vector 140 Occ=0.000000D+00 E= 3.413945D+00
MO Center= 8.2D-02, -1.0D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.585900 2 C s 105 -5.087983 4 C s
176 2.352193 10 H s 42 2.237319 2 C pz
107 -1.779252 4 C py 41 -1.526133 2 C py
120 1.490907 4 C dxy 6 -1.430141 1 C s
106 1.429492 4 C px 101 1.353230 4 C s
Vector 141 Occ=0.000000D+00 E= 3.461805D+00
MO Center= -1.2D-01, -5.0D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.051832 2 C py 43 1.846104 2 C s
136 -1.822156 6 H s 57 1.764321 2 C dyz
10 -1.725327 1 C s 39 1.656431 2 C s
109 -1.540973 4 C s 101 1.464543 4 C s
126 -1.447976 5 H s 38 1.421312 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.481460D+00
MO Center= -8.9D-01, -3.7D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.766581 1 C s 11 3.057262 1 C px
39 -2.871310 2 C s 40 2.880406 2 C px
7 1.918649 1 C px 27 -1.917114 1 C dyy
109 1.869216 4 C s 105 -1.802866 4 C s
6 -1.771232 1 C s 146 1.599568 7 H s
Vector 143 Occ=0.000000D+00 E= 3.511877D+00
MO Center= -9.7D-01, -6.2D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.761805 2 C py 39 1.699332 2 C s
43 1.654900 2 C s 105 -1.616440 4 C s
28 -1.344883 1 C dyz 25 1.333727 1 C dxy
22 1.036514 1 C dyz 19 -0.907623 1 C dxy
14 -0.901094 1 C s 26 0.848586 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.550219D+00
MO Center= -1.0D+00, -4.5D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.813395 2 C s 109 -2.548684 4 C s
39 -2.534087 2 C s 42 -1.717004 2 C pz
10 1.556380 1 C s 41 1.527471 2 C py
26 1.510673 1 C dxz 12 -1.480839 1 C py
166 -1.236356 9 H s 9 -1.085360 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.561852D+00
MO Center= -7.8D-01, -3.6D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.143848 2 C s 13 2.034548 1 C pz
40 -1.908481 2 C px 109 -1.789437 4 C s
42 -1.705686 2 C pz 156 -1.609741 8 H s
166 1.390128 9 H s 80 -1.351270 3 Cl s
136 -1.174261 6 H s 9 1.162914 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.607336D+00
MO Center= -2.6D-01, -5.9D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.018601 4 C s 43 1.917146 2 C s
55 1.384189 2 C dxz 41 1.305963 2 C py
146 1.254184 7 H s 9 1.181524 1 C pz
39 -1.147298 2 C s 102 -1.101107 4 C px
12 -1.069212 1 C py 56 -0.981916 2 C dyy
Vector 147 Occ=0.000000D+00 E= 3.615775D+00
MO Center= -2.9D-01, -4.2D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.728769 2 C s 14 -3.162392 1 C s
6 3.076367 1 C s 166 -2.707712 9 H s
176 -2.605141 10 H s 146 -2.384523 7 H s
27 2.088192 1 C dyy 40 1.782838 2 C px
126 1.550747 5 H s 29 1.524685 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.663623D+00
MO Center= -2.0D-01, -4.8D-01, -4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.026768 2 C s 54 -2.959663 2 C dxy
105 -2.466902 4 C s 107 -1.783267 4 C py
109 1.728842 4 C s 122 -1.668180 4 C dyy
41 -1.648858 2 C py 146 -1.648752 7 H s
126 1.495550 5 H s 48 1.480172 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.673088D+00
MO Center= -1.0D+00, -3.0D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.058309 8 H s 43 -2.667865 2 C s
9 -2.522223 1 C pz 29 -1.992258 1 C dzz
164 -1.732141 8 H pz 13 -1.624490 1 C pz
26 1.571317 1 C dxz 6 -1.372211 1 C s
8 1.312642 1 C py 146 -1.300687 7 H s
Vector 150 Occ=0.000000D+00 E= 3.723646D+00
MO Center= -7.9D-01, -4.6D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.410368 2 C s 166 3.355258 9 H s
28 -2.855160 1 C dyz 8 2.232769 1 C py
146 -2.114800 7 H s 12 1.952231 1 C py
57 1.884223 2 C dyz 126 1.588071 5 H s
103 1.413261 4 C py 14 -1.395365 1 C s
Vector 151 Occ=0.000000D+00 E= 3.792537D+00
MO Center= -1.3D-01, -7.1D-01, -2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.820517 2 C s 126 -3.510149 5 H s
176 -3.180339 10 H s 109 -3.007805 4 C s
120 2.812220 4 C dxy 55 -2.753936 2 C dxz
101 2.718988 4 C s 39 -2.515821 2 C s
58 2.352896 2 C dzz 35 2.259413 2 C s
Vector 152 Occ=0.000000D+00 E= 3.813271D+00
MO Center= -1.4D+00, -5.1D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.262491 6 H s 43 -1.887785 2 C s
119 -1.761354 4 C dxx 109 1.695202 4 C s
39 1.483529 2 C s 146 -1.312360 7 H s
101 -1.228688 4 C s 58 -1.100091 2 C dzz
126 1.018143 5 H s 35 -1.001895 2 C s
Vector 153 Occ=0.000000D+00 E= 3.832913D+00
MO Center= -4.3D-01, -1.0D+00, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.688154 2 C s 136 -3.935376 6 H s
109 -3.695350 4 C s 119 2.818879 4 C dxx
39 -2.303638 2 C s 102 2.282207 4 C px
121 1.888312 4 C dxz 101 1.730797 4 C s
58 1.579677 2 C dzz 146 1.486728 7 H s
Vector 154 Occ=0.000000D+00 E= 3.925609D+00
MO Center= -4.9D-01, -8.7D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.947019 2 C s 14 3.793063 1 C s
176 1.340281 10 H s 105 1.147328 4 C s
11 -1.081640 1 C px 55 1.058147 2 C dxz
177 0.977667 10 H s 40 -0.929659 2 C px
15 0.874902 1 C px 184 0.859344 10 H pz
Vector 155 Occ=0.000000D+00 E= 3.936924D+00
MO Center= -2.9D-01, -1.2D+00, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.346282 2 C s 14 -2.168594 1 C s
109 -2.113896 4 C s 39 1.618551 2 C s
10 -0.956450 1 C s 80 -0.753630 3 Cl s
105 -0.735829 4 C s 106 0.603459 4 C px
156 0.597110 8 H s 25 -0.581822 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.961177D+00
MO Center= -9.9D-02, -1.9D+00, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.973878 5 H pz 105 0.938819 4 C s
134 0.831913 5 H pz 120 -0.679782 4 C dxy
64 -0.675311 3 Cl s 176 0.649078 10 H s
11 -0.634519 1 C px 42 0.571091 2 C pz
108 -0.543531 4 C pz 12 0.495433 1 C py
Vector 157 Occ=0.000000D+00 E= 3.969023D+00
MO Center= 1.2D+00, -1.5D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.661774 1 C s 43 1.645668 2 C s
80 -1.340715 3 Cl s 109 -1.168198 4 C s
141 -1.030521 6 H pz 144 0.924126 6 H pz
121 -0.637613 4 C dxz 115 0.628608 4 C dxz
44 0.606593 2 C px 10 -0.514487 1 C s
Vector 158 Occ=0.000000D+00 E= 4.048368D+00
MO Center= -1.1D+00, -4.3D-01, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.571247 1 C s 43 -2.441134 2 C s
105 1.651214 4 C s 146 -1.308559 7 H s
39 -1.296826 2 C s 11 -1.068502 1 C px
126 0.918695 5 H s 6 0.911163 1 C s
101 -0.915248 4 C s 80 0.847483 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.057830D+00
MO Center= -1.1D+00, -5.5D-01, -5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.321956 2 C s 109 -1.227916 4 C s
136 0.998979 6 H s 120 0.968748 4 C dxy
46 0.906485 2 C pz 146 -0.907323 7 H s
64 -0.869544 3 Cl s 80 -0.716991 3 Cl s
137 0.704596 6 H s 55 -0.698144 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.083075D+00
MO Center= -6.7D-02, -7.6D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.812460 2 C s 105 -2.827728 4 C s
107 -1.541877 4 C py 41 -1.506995 2 C py
35 -1.204386 2 C s 14 1.142396 1 C s
176 1.033279 10 H s 58 -0.945674 2 C dzz
42 0.901148 2 C pz 140 -0.819969 6 H py
Vector 161 Occ=0.000000D+00 E= 4.115585D+00
MO Center= -6.8D-01, -3.6D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.217433 6 H s 64 1.193069 3 Cl s
119 -0.984139 4 C dxx 40 -0.967684 2 C px
166 -0.963551 9 H s 42 -0.952959 2 C pz
41 -0.945512 2 C py 14 0.824489 1 C s
102 -0.812596 4 C px 27 0.762528 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.129878D+00
MO Center= -1.0D+00, -1.5D-01, -9.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.375582 1 C pz 10 1.057032 1 C s
182 -0.867407 10 H px 40 0.830564 2 C px
157 -0.721369 8 H s 179 0.713045 10 H px
151 0.688987 7 H pz 154 -0.683455 7 H pz
41 -0.596803 2 C py 39 -0.548626 2 C s
Vector 163 Occ=0.000000D+00 E= 4.140099D+00
MO Center= -6.3D-01, -6.4D-01, -7.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.815497 2 C py 101 0.806699 4 C s
109 -0.791198 4 C s 183 -0.781202 10 H py
43 0.768696 2 C s 180 0.706375 10 H py
176 -0.639500 10 H s 12 -0.621195 1 C py
14 0.616355 1 C s 103 0.581686 4 C py
Vector 164 Occ=0.000000D+00 E= 4.182548D+00
MO Center= -5.2D-01, -7.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.692454 1 C s 39 -1.339813 2 C s
136 0.993520 6 H s 12 -0.865300 1 C py
106 -0.864483 4 C px 40 0.856402 2 C px
10 0.801408 1 C s 126 0.788449 5 H s
107 0.754322 4 C py 101 -0.736409 4 C s
Vector 165 Occ=0.000000D+00 E= 4.225467D+00
MO Center= -6.7D-01, -9.2D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.048770 2 C s 43 4.269556 2 C s
105 -3.566897 4 C s 80 -2.073345 3 Cl s
10 -1.623511 1 C s 109 -1.411009 4 C s
126 1.261297 5 H s 11 -1.245040 1 C px
103 1.170850 4 C py 120 -1.063147 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.293415D+00
MO Center= -1.5D+00, -4.3D-01, -4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.385922 2 C s 10 2.165273 1 C s
14 1.570522 1 C s 109 -1.544318 4 C s
64 -1.290046 3 Cl s 136 1.283254 6 H s
40 -1.249449 2 C px 7 -1.125520 1 C px
119 -1.118096 4 C dxx 146 -1.118840 7 H s
Vector 167 Occ=0.000000D+00 E= 4.525145D+00
MO Center= -2.4D-01, -8.6D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.921360 2 C s 64 2.232961 3 Cl s
14 1.936287 1 C s 80 -1.736605 3 Cl s
63 1.578839 3 Cl s 105 1.410862 4 C s
126 -1.314314 5 H s 136 -1.308218 6 H s
177 -1.093109 10 H s 119 1.050754 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.596683D+00
MO Center= 5.2D-01, 9.5D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.095329 3 Cl s 63 6.737046 3 Cl s
90 -4.275596 3 Cl dxx 95 -4.229624 3 Cl dzz
93 -4.194215 3 Cl dyy 62 -3.645688 3 Cl s
87 -3.187050 3 Cl dyy 89 -3.185039 3 Cl dzz
84 -3.168730 3 Cl dxx 80 -3.078684 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.786261D+00
MO Center= -2.4D-01, -1.0D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.532378 2 C px 7 1.204543 1 C px
103 -1.196899 4 C py 40 1.040773 2 C px
6 0.941414 1 C s 109 -0.919466 4 C s
37 -0.899579 2 C py 24 0.867100 1 C dxx
105 -0.844724 4 C s 41 -0.810941 2 C py
Vector 170 Occ=0.000000D+00 E= 4.905455D+00
MO Center= -3.8D-02, -6.7D-01, -7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.157542 2 C s 14 -2.107079 1 C s
109 -1.936351 4 C s 177 -1.079357 10 H s
101 -1.043291 4 C s 80 -0.998827 3 Cl s
39 -0.983867 2 C s 103 -0.940765 4 C py
10 0.927681 1 C s 181 0.910229 10 H pz
Vector 171 Occ=0.000000D+00 E= 4.920841D+00
MO Center= 7.4D-01, -1.5D+00, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.265936 4 C px 43 1.236689 2 C s
137 1.150699 6 H s 110 -1.138857 4 C px
127 -0.944317 5 H s 139 0.946298 6 H px
64 0.853759 3 Cl s 126 0.811215 5 H s
138 0.675131 6 H s 116 -0.644693 4 C dyy
Vector 172 Occ=0.000000D+00 E= 5.023577D+00
MO Center= -1.7D+00, -5.2D-01, -6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.426643 2 C s 8 1.301848 1 C py
166 1.266247 9 H s 22 -1.149769 1 C dyz
80 0.981860 3 Cl s 9 0.929332 1 C pz
146 -0.831388 7 H s 19 -0.783575 1 C dxy
54 0.759760 2 C dxy 170 0.726247 9 H py
Vector 173 Occ=0.000000D+00 E= 5.046317D+00
MO Center= -1.7D+00, -8.0D-02, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.254708 2 C s 109 -2.654511 4 C s
39 -1.577214 2 C s 9 -1.216439 1 C pz
14 -1.047738 1 C s 146 -0.994023 7 H s
8 0.983993 1 C py 55 -0.962289 2 C dxz
156 0.941579 8 H s 161 -0.839122 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.676971D+00
MO Center= 4.4D-01, -1.3D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.272036 4 C s 105 5.527380 4 C s
43 -5.085380 2 C s 39 4.112346 2 C s
113 -2.909042 4 C dxx 116 -2.920150 4 C dyy
118 -2.898342 4 C dzz 35 2.522502 2 C s
14 2.290161 1 C s 119 -2.195422 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.785733D+00
MO Center= -4.2D-01, -4.2D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.607696 2 C s 35 4.607222 2 C s
6 3.988117 1 C s 105 -3.736173 4 C s
10 2.891235 1 C s 43 -2.774036 2 C s
47 -2.546570 2 C dxx 52 -2.516464 2 C dzz
50 -2.478020 2 C dyy 53 -2.374494 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.813026D+00
MO Center= -1.1D+00, -4.0D-01, -4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.168831 1 C s 6 5.208030 1 C s
39 -4.914389 2 C s 21 -2.704559 1 C dyy
23 -2.704022 1 C dzz 105 2.684201 4 C s
18 -2.640288 1 C dxx 35 -2.544517 2 C s
27 -2.338886 1 C dyy 29 -2.346918 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440779D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.995613 3 Cl s 63 4.804125 3 Cl s
61 -3.154056 3 Cl s 84 -2.575695 3 Cl dxx
87 -2.578999 3 Cl dyy 89 -2.576999 3 Cl dzz
90 -1.995393 3 Cl dxx 95 -1.990368 3 Cl dzz
93 -1.977428 3 Cl dyy 80 -1.490441 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613174D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.868081 3 Cl pz 67 2.843545 3 Cl pz
73 -2.044354 3 Cl pz 43 1.547935 2 C s
68 -1.480629 3 Cl px 65 -1.467872 3 Cl px
69 -1.240562 3 Cl py 66 -1.229833 3 Cl py
76 1.122324 3 Cl pz 71 1.053932 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617815D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.811907 3 Cl px 65 2.788842 3 Cl px
71 -2.008346 3 Cl px 69 -1.921112 3 Cl py
66 -1.905485 3 Cl py 72 1.374045 3 Cl py
74 1.105595 3 Cl px 109 -0.881850 4 C s
75 -0.765736 3 Cl py 43 0.671047 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731595D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.684516 3 Cl py 69 2.678103 3 Cl py
72 -2.101011 3 Cl py 43 -1.962462 2 C s
67 1.892357 3 Cl pz 70 1.887659 3 Cl pz
39 1.665550 2 C s 75 1.579487 3 Cl py
73 -1.483438 3 Cl pz 65 1.415134 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462238D+01
MO Center= 4.9D-01, -1.4D+00, -1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.137404 4 C s 101 5.749784 4 C s
43 -4.904326 2 C s 97 -4.224175 4 C s
39 3.416691 2 C s 118 -2.568402 4 C dzz
116 -2.546525 4 C dyy 113 -2.530813 4 C dxx
14 2.513096 1 C s 124 -2.489150 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496642D+01
MO Center= -1.4D+00, -3.2D-01, -4.6D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.578904 1 C s 6 5.568175 1 C s
2 -4.206832 1 C s 39 3.715417 2 C s
18 -2.572094 1 C dxx 24 -2.582055 1 C dxx
21 -2.542981 1 C dyy 23 -2.549145 1 C dzz
27 -2.460071 1 C dyy 29 -2.401418 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537413D+01
MO Center= -1.8D-01, -3.9D-01, -4.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.571986 2 C s 10 -5.209664 1 C s
35 4.295785 2 C s 105 -4.137069 4 C s
31 -4.067151 2 C s 56 -3.068648 2 C dyy
53 -3.007769 2 C dxx 58 -3.013082 2 C dzz
52 -2.505291 2 C dzz 47 -2.469867 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214101D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978661 3 Cl s 61 -1.764243 3 Cl s
59 -1.555369 3 Cl s 64 1.148305 3 Cl s
63 1.090984 3 Cl s 62 0.779537 3 Cl s
84 -0.618422 3 Cl dxx 87 -0.619123 3 Cl dyy
89 -0.618649 3 Cl dzz 90 -0.453182 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026557D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061761D+01
MO Center= -4.0D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566574 2 C s 31 0.453176 2 C s
39 0.069065 2 C s 35 0.025853 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055873D+01
MO Center= 5.5D-01, -1.6D+00, -6.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566426 4 C s 97 0.452718 4 C s
105 0.055421 4 C s 101 0.033460 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054786D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566351 1 C s 2 0.453592 1 C s
10 0.052688 1 C s 6 0.030826 1 C s
Vector 5 Occ=1.000000D+00 E=-9.798250D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615777 3 Cl s 61 0.498255 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025298 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522731D+00
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.907527 3 Cl py 67 0.715917 3 Cl pz
65 0.443649 3 Cl px 69 0.246019 3 Cl py
70 0.194072 3 Cl pz 68 0.120268 3 Cl px
72 0.033974 3 Cl py 73 0.026767 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516737D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.156215 3 Cl px 66 -0.324360 3 Cl py
68 0.313285 3 Cl px 67 -0.305247 3 Cl pz
69 -0.087887 3 Cl py 70 -0.082707 3 Cl pz
71 0.041694 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516671D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.963732 3 Cl pz 66 -0.777897 3 Cl py
70 0.261127 3 Cl pz 69 -0.210778 3 Cl py
65 0.036201 3 Cl px 73 0.034755 3 Cl pz
72 -0.028083 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.638355D-01
MO Center= 1.5D-01, 2.6D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.457048 3 Cl s 35 0.312625 2 C s
62 -0.267784 3 Cl s 64 0.155825 3 Cl s
6 0.145897 1 C s 61 -0.139236 3 Cl s
31 -0.107820 2 C s 101 0.106784 4 C s
80 0.098781 3 Cl s 105 0.077419 4 C s
Vector 10 Occ=1.000000D+00 E=-8.500455D-01
MO Center= -2.8D-01, 9.9D-02, -8.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.455494 3 Cl s 6 -0.282547 1 C s
62 -0.266406 3 Cl s 35 -0.190465 2 C s
64 0.187260 3 Cl s 61 -0.138707 3 Cl s
101 -0.132379 4 C s 2 0.100435 1 C s
10 -0.085555 1 C s 80 0.085283 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.710006D-01
MO Center= -3.6D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.315550 4 C s 6 0.299000 1 C s
105 -0.171651 4 C s 35 -0.135494 2 C s
97 0.117548 4 C s 10 0.111262 1 C s
63 0.109114 3 Cl s 2 -0.104692 1 C s
36 -0.095432 2 C px 37 0.078860 2 C py
Vector 12 Occ=1.000000D+00 E=-6.573986D-01
MO Center= 3.4D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297700 2 C s 101 -0.239388 4 C s
63 -0.156227 3 Cl s 105 -0.141979 4 C s
6 -0.133639 1 C s 39 0.119021 2 C s
176 0.116186 10 H s 64 -0.104873 3 Cl s
175 0.102347 10 H s 31 -0.095263 2 C s
Vector 13 Occ=1.000000D+00 E=-5.422386D-01
MO Center= -4.1D-01, -3.8D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.200354 2 C pz 9 0.153189 1 C pz
43 -0.143376 2 C s 42 0.140157 2 C pz
34 0.129792 2 C pz 176 -0.123315 10 H s
146 -0.106721 7 H s 5 0.105476 1 C pz
75 -0.099671 3 Cl py 136 -0.098785 6 H s
Vector 14 Occ=1.000000D+00 E=-5.338504D-01
MO Center= -4.4D-02, -6.7D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.160430 4 C px 136 -0.158199 6 H s
75 0.153440 3 Cl py 64 0.137350 3 Cl s
8 -0.127237 1 C py 126 0.124737 5 H s
98 -0.118314 4 C px 135 -0.108917 6 H s
63 0.103371 3 Cl s 66 -0.100457 3 Cl py
Vector 15 Occ=1.000000D+00 E=-5.063133D-01
MO Center= -5.1D-01, -7.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.169356 4 C py 126 -0.156653 5 H s
36 0.151710 2 C px 166 0.152307 9 H s
8 -0.149731 1 C py 74 0.149165 3 Cl px
7 -0.126482 1 C px 99 0.121186 4 C py
37 -0.118392 2 C py 125 -0.110433 5 H s
Vector 16 Occ=1.000000D+00 E=-4.523804D-01
MO Center= -7.2D-01, -5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185978 1 C pz 156 0.183759 8 H s
36 0.167136 2 C px 7 -0.154303 1 C px
13 0.136721 1 C pz 155 0.134765 8 H s
40 0.133673 2 C px 5 0.127653 1 C pz
76 -0.126874 3 Cl pz 43 0.117381 2 C s
Vector 17 Occ=1.000000D+00 E=-4.403579D-01
MO Center= -7.5D-01, -3.3D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.201661 1 C py 146 0.197309 7 H s
12 0.159026 1 C py 37 -0.151662 2 C py
145 0.145969 7 H s 4 0.138720 1 C py
136 -0.128837 6 H s 102 -0.127867 4 C px
76 0.117481 3 Cl pz 103 0.106620 4 C py
Vector 18 Occ=1.000000D+00 E=-4.276459D-01
MO Center= -1.4D-01, -2.4D-02, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.286653 3 Cl py 76 0.197350 3 Cl pz
66 -0.183592 3 Cl py 64 0.142749 3 Cl s
78 0.138857 3 Cl py 72 0.136680 3 Cl py
38 -0.133363 2 C pz 166 -0.133254 9 H s
67 -0.126937 3 Cl pz 9 0.124614 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.604110D-01
MO Center= 4.6D-01, 8.4D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.459118 3 Cl px 77 0.323314 3 Cl px
65 -0.281838 3 Cl px 75 -0.260644 3 Cl py
71 0.214543 3 Cl px 78 -0.186636 3 Cl py
66 0.159705 3 Cl py 72 -0.121519 3 Cl py
76 0.092300 3 Cl pz 7 0.086665 1 C px
Vector 20 Occ=1.000000D+00 E=-3.576536D-01
MO Center= 4.9D-01, 8.5D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.423772 3 Cl pz 79 0.296919 3 Cl pz
67 -0.259827 3 Cl pz 75 -0.234019 3 Cl py
74 -0.218513 3 Cl px 73 0.197945 3 Cl pz
78 -0.157187 3 Cl py 77 -0.150757 3 Cl px
66 0.143084 3 Cl py 176 0.138325 10 H s
Vector 21 Occ=0.000000D+00 E=-4.909918D-02
MO Center= 3.6D-01, -1.5D+00, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.064041 2 C s 80 -1.285120 3 Cl s
14 -0.827760 1 C s 46 0.617770 2 C pz
105 0.377339 4 C s 112 0.377828 4 C pz
108 0.361504 4 C pz 39 -0.352184 2 C s
45 0.314205 2 C py 82 0.313738 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.570309D-03
MO Center= -6.6D-01, -1.3D+00, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.647722 1 C s 43 -2.949513 2 C s
109 2.242288 4 C s 178 -1.442385 10 H s
168 -1.429270 9 H s 46 -1.104587 2 C pz
80 1.071036 3 Cl s 128 -0.996926 5 H s
44 0.757234 2 C px 148 -0.673661 7 H s
Vector 23 Occ=0.000000D+00 E= 1.930053D-02
MO Center= -1.9D-01, -1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.332751 2 C s 109 -2.339525 4 C s
148 -2.274160 7 H s 138 2.077817 6 H s
14 2.010208 1 C s 128 1.633496 5 H s
80 -1.373453 3 Cl s 178 -1.092177 10 H s
110 -0.720399 4 C px 168 -0.691149 9 H s
Vector 24 Occ=0.000000D+00 E= 2.010991D-02
MO Center= -6.6D-01, -8.3D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.942645 2 C s 14 -5.613046 1 C s
178 -3.302772 10 H s 168 1.749657 9 H s
128 1.523520 5 H s 138 -1.495835 6 H s
109 -1.245339 4 C s 46 -1.128949 2 C pz
158 1.054299 8 H s 110 1.040846 4 C px
Vector 25 Occ=0.000000D+00 E= 2.956730D-02
MO Center= -1.1D+00, -8.0D-01, -8.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.579438 2 C s 14 -2.911016 1 C s
138 2.802578 6 H s 158 2.497060 8 H s
128 -2.273479 5 H s 168 -1.989761 9 H s
148 1.823760 7 H s 109 -1.441043 4 C s
110 -1.367630 4 C px 178 -1.321373 10 H s
Vector 26 Occ=0.000000D+00 E= 4.034948D-02
MO Center= 1.4D-01, 4.9D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.893057 2 C s 109 -4.616934 4 C s
80 -4.299951 3 Cl s 14 -2.627434 1 C s
158 -2.144843 8 H s 138 1.794806 6 H s
46 1.698587 2 C pz 148 1.686227 7 H s
82 1.476540 3 Cl py 45 1.117828 2 C py
Vector 27 Occ=0.000000D+00 E= 5.002747D-02
MO Center= -5.4D-01, -9.0D-02, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.706497 2 C s 109 -7.536768 4 C s
148 4.238213 7 H s 158 -2.921149 8 H s
128 2.543110 5 H s 45 -2.493848 2 C py
14 -2.231705 1 C s 80 2.183137 3 Cl s
110 2.056907 4 C px 168 -1.830959 9 H s
Vector 28 Occ=0.000000D+00 E= 5.113684D-02
MO Center= -3.1D-01, -1.1D+00, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.523041 5 H s 138 -4.325972 6 H s
168 -4.244528 9 H s 14 3.363527 1 C s
110 2.607443 4 C px 148 2.154569 7 H s
43 -2.081544 2 C s 16 -1.635006 1 C py
178 1.141309 10 H s 15 1.070989 1 C px
Vector 29 Occ=0.000000D+00 E= 7.303955D-02
MO Center= -5.6D-01, -5.0D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.323562 2 C s 109 -9.788960 4 C s
14 -8.872030 1 C s 15 -3.823676 1 C px
46 3.529420 2 C pz 111 -3.367380 4 C py
178 3.125739 10 H s 45 -2.880150 2 C py
168 -2.393808 9 H s 158 2.187008 8 H s
Vector 30 Occ=0.000000D+00 E= 8.463627D-02
MO Center= -2.0D-01, -4.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.863763 2 C s 14 -4.146989 1 C s
45 -3.731916 2 C py 109 -3.468245 4 C s
111 -2.208650 4 C py 16 2.111374 1 C py
128 -1.858707 5 H s 158 1.682001 8 H s
80 1.498619 3 Cl s 17 -1.270043 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.833097D-02
MO Center= 2.0D-02, -7.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.401810 2 C s 109 -8.268231 4 C s
14 -4.155250 1 C s 80 -3.213504 3 Cl s
111 -2.522705 4 C py 158 2.343659 8 H s
46 2.316363 2 C pz 17 -1.989419 1 C pz
178 1.610554 10 H s 112 1.390203 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.069318D-01
MO Center= -4.2D-01, -7.7D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.523092 2 C s 14 -13.648803 1 C s
109 -13.566695 4 C s 44 -5.110446 2 C px
128 4.729329 5 H s 15 -4.128851 1 C px
45 -4.041298 2 C py 110 2.839680 4 C px
16 2.275406 1 C py 17 2.002082 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.112379D-01
MO Center= 2.9D-02, -5.7D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.387719 2 C s 80 -4.865424 3 Cl s
109 -3.598493 4 C s 14 -3.243552 1 C s
46 3.207863 2 C pz 168 2.953065 9 H s
138 -2.859808 6 H s 111 -2.794242 4 C py
158 -2.768964 8 H s 44 2.413517 2 C px
Vector 34 Occ=0.000000D+00 E= 1.154966D-01
MO Center= -1.8D-01, 2.9D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.178310 4 C s 14 -12.373813 1 C s
44 -7.725304 2 C px 15 -5.757193 1 C px
45 4.285732 2 C py 111 4.225589 4 C py
168 -3.443598 9 H s 43 2.560045 2 C s
128 2.124883 5 H s 110 -1.665179 4 C px
Vector 35 Occ=0.000000D+00 E= 1.201966D-01
MO Center= 4.7D-01, 6.3D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.467202 4 C s 14 -9.427461 1 C s
43 8.147727 2 C s 44 -7.049772 2 C px
45 3.760804 2 C py 80 -2.970727 3 Cl s
15 -2.609524 1 C px 110 1.880296 4 C px
39 -1.720505 2 C s 82 1.705951 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.265592D-01
MO Center= 6.0D-02, 4.4D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.356083 1 C s 109 -14.893924 4 C s
44 6.565345 2 C px 46 6.073470 2 C pz
45 -5.220537 2 C py 111 -4.394719 4 C py
15 4.367791 1 C px 17 -3.531501 1 C pz
158 3.245536 8 H s 16 3.005207 1 C py
Vector 37 Occ=0.000000D+00 E= 1.306707D-01
MO Center= -6.0D-02, -6.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.208682 2 C s 80 -11.125082 3 Cl s
46 6.270879 2 C pz 45 5.306685 2 C py
109 -4.073739 4 C s 83 2.624964 3 Cl pz
17 -2.544696 1 C pz 44 2.546830 2 C px
14 -2.372812 1 C s 112 -1.666025 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.358321D-01
MO Center= -7.1D-01, -3.5D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.682336 1 C s 44 6.733567 2 C px
109 -5.534256 4 C s 178 -4.929537 10 H s
46 -4.250893 2 C pz 111 -3.182472 4 C py
43 3.133531 2 C s 148 -2.105712 7 H s
158 -2.091595 8 H s 168 -1.875610 9 H s
Vector 39 Occ=0.000000D+00 E= 1.494567D-01
MO Center= -4.5D-01, -1.3D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.237539 1 C s 43 -8.510090 2 C s
109 -7.587963 4 C s 178 5.654598 10 H s
46 4.360285 2 C pz 44 4.101991 2 C px
168 -3.787362 9 H s 158 -3.176063 8 H s
80 -2.263012 3 Cl s 16 -2.215880 1 C py
Vector 40 Occ=0.000000D+00 E= 1.525315D-01
MO Center= -5.5D-01, 3.4D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.665122 2 C s 109 -14.805949 4 C s
80 -4.863759 3 Cl s 14 -4.236014 1 C s
44 4.027787 2 C px 178 -4.025519 10 H s
148 3.741091 7 H s 158 3.039993 8 H s
45 -2.757083 2 C py 168 -2.627377 9 H s
Vector 41 Occ=0.000000D+00 E= 1.581084D-01
MO Center= 5.4D-01, -7.4D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.750575 1 C s 43 -12.212970 2 C s
138 -8.522581 6 H s 110 7.308096 4 C px
15 6.949354 1 C px 148 5.483189 7 H s
17 4.112853 1 C pz 46 -3.957754 2 C pz
16 -3.427459 1 C py 80 3.147486 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.640065D-01
MO Center= 3.0D-01, -8.8D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.960655 2 C s 14 -16.158688 1 C s
109 -11.846976 4 C s 128 -8.738990 5 H s
111 -8.175599 4 C py 138 6.875232 6 H s
80 -5.020110 3 Cl s 110 -4.898317 4 C px
168 3.725118 9 H s 148 3.175559 7 H s
Vector 43 Occ=0.000000D+00 E= 1.805757D-01
MO Center= -5.3D-01, -1.5D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.033166 2 C s 109 -19.755647 4 C s
80 -8.901300 3 Cl s 110 6.586258 4 C px
128 6.116936 5 H s 158 -5.421364 8 H s
14 -5.277640 1 C s 148 4.146136 7 H s
17 3.761595 1 C pz 45 -2.986323 2 C py
Vector 44 Occ=0.000000D+00 E= 1.844197D-01
MO Center= -8.8D-01, -2.5D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.944409 2 C s 109 -22.111116 4 C s
14 -11.808071 1 C s 45 -7.994963 2 C py
80 6.716454 3 Cl s 168 -6.697097 9 H s
110 5.547415 4 C px 148 5.142301 7 H s
16 -4.483924 1 C py 46 3.726323 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.141022D-01
MO Center= -1.1D+00, -1.1D+00, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.274194 2 C s 14 -9.086984 1 C s
109 -7.944541 4 C s 80 -5.264474 3 Cl s
105 -3.635371 4 C s 15 -3.265568 1 C px
158 -2.417609 8 H s 127 2.366004 5 H s
168 2.298799 9 H s 44 -2.027317 2 C px
Vector 46 Occ=0.000000D+00 E= 2.244828D-01
MO Center= -6.4D-01, -2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.339448 2 C s 109 -26.029588 4 C s
14 -23.935794 1 C s 80 -10.657378 3 Cl s
46 9.183390 2 C pz 44 -5.536701 2 C px
15 -5.083208 1 C px 45 -5.050638 2 C py
110 4.233240 4 C px 178 4.110687 10 H s
Vector 47 Occ=0.000000D+00 E= 2.418840D-01
MO Center= -3.5D-01, -1.4D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.275630 3 Cl s 109 -10.606283 4 C s
45 -8.316672 2 C py 43 -7.762924 2 C s
14 5.903747 1 C s 46 -4.168484 2 C pz
111 -4.122953 4 C py 82 -3.788581 3 Cl py
105 3.758441 4 C s 64 -3.124039 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.572059D-01
MO Center= -2.2D-01, -3.9D-01, -4.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.903747 2 C s 14 -9.294523 1 C s
80 -7.449394 3 Cl s 177 -3.986883 10 H s
110 3.166024 4 C px 15 -2.724154 1 C px
138 -2.607987 6 H s 39 -2.324912 2 C s
44 -2.280765 2 C px 128 2.078718 5 H s
Vector 49 Occ=0.000000D+00 E= 2.745783D-01
MO Center= 6.2D-02, -6.7D-01, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.832638 2 C s 14 -15.557550 1 C s
109 -9.195429 4 C s 80 -5.509047 3 Cl s
110 -5.285053 4 C px 10 -5.021440 1 C s
111 -4.743401 4 C py 44 4.448661 2 C px
138 4.026589 6 H s 177 -3.676191 10 H s
Vector 50 Occ=0.000000D+00 E= 2.998626D-01
MO Center= -9.0D-01, -4.5D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.083466 1 C s 109 -8.371108 4 C s
39 -7.037488 2 C s 10 6.504569 1 C s
157 -4.740396 8 H s 147 -3.832030 7 H s
46 3.742676 2 C pz 167 -3.635260 9 H s
105 3.499179 4 C s 111 -3.369458 4 C py
Vector 51 Occ=0.000000D+00 E= 3.104546D-01
MO Center= -1.6D-01, -9.0D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.911085 4 C s 110 -6.790865 4 C px
45 5.140970 2 C py 10 5.047058 1 C s
43 -4.274006 2 C s 138 4.229407 6 H s
127 -4.073303 5 H s 137 3.402689 6 H s
14 3.165568 1 C s 112 -3.156434 4 C pz
Vector 52 Occ=0.000000D+00 E= 3.345422D-01
MO Center= -2.2D-01, -4.6D-01, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.830515 2 C s 109 -27.056282 4 C s
80 -15.529051 3 Cl s 177 -6.713788 10 H s
39 6.161484 2 C s 110 5.918657 4 C px
14 -5.504873 1 C s 178 -4.318737 10 H s
105 -4.257112 4 C s 157 -4.008916 8 H s
Vector 53 Occ=0.000000D+00 E= 4.132604D-01
MO Center= -7.2D-01, 4.0D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.406560 1 C s 105 -5.494734 4 C s
6 -2.641058 1 C s 167 -2.610157 9 H s
39 2.141608 2 C s 16 -2.004675 1 C py
109 1.679000 4 C s 168 -1.552831 9 H s
101 1.526102 4 C s 27 -1.503034 1 C dyy
Vector 54 Occ=0.000000D+00 E= 4.257175D-01
MO Center= -1.1D-01, 5.6D-01, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.691794 2 C s 14 -8.668189 1 C s
109 -7.632009 4 C s 64 3.798711 3 Cl s
80 -3.528523 3 Cl s 39 -3.425758 2 C s
10 -3.107255 1 C s 105 -2.166295 4 C s
82 1.854511 3 Cl py 157 1.695904 8 H s
Vector 55 Occ=0.000000D+00 E= 4.355453D-01
MO Center= 1.9D-01, -2.0D-01, -6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.964801 2 C s 109 -10.168023 4 C s
105 -9.515261 4 C s 14 -6.343100 1 C s
46 4.557334 2 C pz 80 -4.475954 3 Cl s
45 -4.001287 2 C py 110 3.680690 4 C px
101 3.443467 4 C s 44 -3.096156 2 C px
Vector 56 Occ=0.000000D+00 E= 4.400393D-01
MO Center= -3.5D-01, -4.4D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.940057 4 C s 43 -4.811234 2 C s
111 4.786786 4 C py 128 4.459256 5 H s
10 4.186540 1 C s 110 3.384250 4 C px
44 -3.294698 2 C px 138 -2.875534 6 H s
14 -2.701890 1 C s 127 2.387661 5 H s
Vector 57 Occ=0.000000D+00 E= 4.729577D-01
MO Center= -2.4D-01, 3.2D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.626644 1 C s 109 3.634102 4 C s
46 -2.794358 2 C pz 105 -2.728050 4 C s
14 2.530724 1 C s 43 2.256841 2 C s
158 -2.250546 8 H s 17 2.083622 1 C pz
177 -1.754719 10 H s 147 -1.621662 7 H s
Vector 58 Occ=0.000000D+00 E= 4.875888D-01
MO Center= 3.8D-01, -1.2D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.081495 2 C s 14 -10.848624 1 C s
105 -9.082491 4 C s 39 6.675785 2 C s
80 -5.983084 3 Cl s 10 -5.244040 1 C s
109 4.555974 4 C s 44 -3.421529 2 C px
101 2.829208 4 C s 6 1.938701 1 C s
Vector 59 Occ=0.000000D+00 E= 4.915289D-01
MO Center= 1.7D-01, -2.3D-02, 1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.844138 4 C s 43 16.187505 2 C s
45 -3.907807 2 C py 14 -3.256581 1 C s
80 -3.048683 3 Cl s 10 -2.744895 1 C s
46 2.503284 2 C pz 105 2.205613 4 C s
128 1.943820 5 H s 78 1.778548 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.996232D-01
MO Center= 2.6D-01, 5.0D-02, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.716500 2 C s 105 3.463500 4 C s
109 -3.219571 4 C s 10 -3.148919 1 C s
138 3.119643 6 H s 14 -2.823565 1 C s
110 -1.915717 4 C px 46 -1.716008 2 C pz
77 1.575444 3 Cl px 101 -1.506772 4 C s
Vector 61 Occ=0.000000D+00 E= 5.099698D-01
MO Center= -1.4D-02, -3.9D-02, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.025562 2 C s 14 12.046306 1 C s
43 -11.672535 2 C s 10 -10.344260 1 C s
46 -4.351320 2 C pz 105 -4.301043 4 C s
109 4.204926 4 C s 44 3.809961 2 C px
35 -3.748990 2 C s 6 2.775742 1 C s
Vector 62 Occ=0.000000D+00 E= 5.152152D-01
MO Center= -4.4D-01, 1.9D-01, -9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.651658 1 C s 14 -6.729867 1 C s
109 6.410830 4 C s 46 -4.007563 2 C pz
44 -2.886745 2 C px 17 2.584273 1 C pz
40 2.504360 2 C px 168 2.257542 9 H s
6 -2.118299 1 C s 178 -1.549219 10 H s
Vector 63 Occ=0.000000D+00 E= 5.334568D-01
MO Center= 2.1D-01, -2.7D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.235748 2 C s 39 -5.366953 2 C s
41 2.565635 2 C py 80 -2.391884 3 Cl s
44 2.178853 2 C px 128 -2.091538 5 H s
110 -1.852848 4 C px 178 -1.815243 10 H s
107 1.775048 4 C py 16 1.730031 1 C py
Vector 64 Occ=0.000000D+00 E= 5.549043D-01
MO Center= -8.1D-02, -1.6D-01, -5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.700831 2 C s 14 -8.592325 1 C s
105 -5.855007 4 C s 39 -5.157869 2 C s
64 -3.470358 3 Cl s 109 -3.261560 4 C s
10 -2.444501 1 C s 15 -2.226394 1 C px
158 1.943729 8 H s 137 1.916252 6 H s
Vector 65 Occ=0.000000D+00 E= 5.604762D-01
MO Center= 1.1D-01, -7.7D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.127731 2 C s 39 9.203585 2 C s
105 -8.238543 4 C s 80 -6.587768 3 Cl s
14 -5.783184 1 C s 109 -4.207435 4 C s
10 -3.827109 1 C s 177 -3.430488 10 H s
35 -2.687280 2 C s 101 2.523163 4 C s
Vector 66 Occ=0.000000D+00 E= 5.720288D-01
MO Center= -6.5D-01, -3.0D-01, 2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.461899 1 C s 43 -6.300592 2 C s
109 5.337693 4 C s 80 -4.508256 3 Cl s
14 4.031442 1 C s 64 4.000414 3 Cl s
110 -3.221613 4 C px 6 -3.147759 1 C s
44 2.604927 2 C px 105 -2.599875 4 C s
Vector 67 Occ=0.000000D+00 E= 5.810765D-01
MO Center= -4.6D-01, -7.3D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.584843 2 C s 39 7.409718 2 C s
10 -6.129967 1 C s 109 -4.763436 4 C s
80 -3.515893 3 Cl s 46 2.127049 2 C pz
148 -2.043882 7 H s 35 -1.960035 2 C s
177 -1.909519 10 H s 6 1.708619 1 C s
Vector 68 Occ=0.000000D+00 E= 5.879715D-01
MO Center= -8.4D-01, -5.1D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.746780 2 C s 10 -4.270664 1 C s
105 -4.119776 4 C s 109 3.338023 4 C s
177 -2.534511 10 H s 12 -2.373982 1 C py
157 2.305323 8 H s 147 2.062141 7 H s
35 -1.836420 2 C s 13 -1.827150 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.001217D-01
MO Center= -9.0D-01, -7.2D-01, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.270288 2 C s 109 -7.714310 4 C s
39 4.485023 2 C s 105 -4.070565 4 C s
14 -3.471371 1 C s 11 -3.423283 1 C px
168 2.737317 9 H s 111 -2.641488 4 C py
80 -2.557394 3 Cl s 46 2.408380 2 C pz
Vector 70 Occ=0.000000D+00 E= 6.040664D-01
MO Center= -4.3D-01, -4.3D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.317201 2 C s 43 -4.925123 2 C s
10 -4.802457 1 C s 44 3.096754 2 C px
109 3.058506 4 C s 105 2.807242 4 C s
178 -2.286660 10 H s 157 2.248858 8 H s
14 2.157160 1 C s 11 -2.068440 1 C px
Vector 71 Occ=0.000000D+00 E= 6.120342D-01
MO Center= -4.0D-01, -7.4D-01, -3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.532921 2 C s 43 7.246093 2 C s
105 -5.472664 4 C s 14 -5.288448 1 C s
80 -3.850441 3 Cl s 177 -3.097346 10 H s
10 -2.975425 1 C s 35 -2.740361 2 C s
167 2.257761 9 H s 158 2.132051 8 H s
Vector 72 Occ=0.000000D+00 E= 6.264186D-01
MO Center= 2.2D-01, -2.9D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.158025 2 C s 64 -5.585359 3 Cl s
10 4.280766 1 C s 109 -3.230246 4 C s
14 -3.155346 1 C s 80 2.790078 3 Cl s
39 2.566461 2 C s 177 -2.119876 10 H s
63 2.028692 3 Cl s 147 -1.721768 7 H s
Vector 73 Occ=0.000000D+00 E= 6.347188D-01
MO Center= 1.3D-01, -4.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.916171 2 C s 109 -9.620038 4 C s
64 -7.635025 3 Cl s 14 -5.900070 1 C s
39 5.662820 2 C s 177 -3.889731 10 H s
80 2.906931 3 Cl s 63 2.714654 3 Cl s
107 -2.370240 4 C py 45 -2.072764 2 C py
Vector 74 Occ=0.000000D+00 E= 6.512380D-01
MO Center= 1.4D-01, -1.3D+00, -6.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.066541 2 C s 109 -10.667174 4 C s
39 7.114210 2 C s 110 5.239725 4 C px
137 -4.483399 6 H s 127 4.156614 5 H s
106 3.908499 4 C px 64 -3.301493 3 Cl s
45 -3.139751 2 C py 157 -2.532687 8 H s
Vector 75 Occ=0.000000D+00 E= 6.752759D-01
MO Center= -5.3D-02, -7.1D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.893437 1 C s 105 8.159824 4 C s
43 -7.264080 2 C s 39 -6.984258 2 C s
109 -6.982952 4 C s 80 6.028654 3 Cl s
64 -4.236268 3 Cl s 45 -3.929352 2 C py
41 3.893807 2 C py 107 3.459698 4 C py
Vector 76 Occ=0.000000D+00 E= 6.931617D-01
MO Center= -7.4D-01, -4.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.016027 1 C s 39 9.783820 2 C s
105 -8.127476 4 C s 80 -5.307708 3 Cl s
10 5.180603 1 C s 157 -4.531608 8 H s
147 -3.948191 7 H s 109 3.595384 4 C s
41 -3.177364 2 C py 107 -3.068348 4 C py
Vector 77 Occ=0.000000D+00 E= 7.322750D-01
MO Center= -3.1D-01, -2.9D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.783107 2 C s 109 -16.344755 4 C s
39 -15.609224 2 C s 80 -9.517878 3 Cl s
10 6.876057 1 C s 14 -6.836549 1 C s
35 4.947200 2 C s 177 -3.810700 10 H s
105 3.570229 4 C s 46 3.302701 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.435636D-01
MO Center= 8.4D-03, -4.3D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.064738 1 C s 14 -5.324002 1 C s
64 -4.286120 3 Cl s 40 4.167126 2 C px
80 3.274030 3 Cl s 11 2.881496 1 C px
39 -2.445397 2 C s 6 -2.365264 1 C s
110 -2.099460 4 C px 105 -1.833598 4 C s
Vector 79 Occ=0.000000D+00 E= 7.777372D-01
MO Center= -3.0D-03, -2.1D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.274202 2 C s 105 -2.950942 4 C s
107 -2.531715 4 C py 106 -2.036371 4 C px
12 1.987182 1 C py 40 1.813954 2 C px
126 -1.741174 5 H s 128 1.698498 5 H s
109 1.592650 4 C s 111 1.562622 4 C py
Vector 80 Occ=0.000000D+00 E= 8.049114D-01
MO Center= -4.1D-01, 1.0D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.995794 2 C s 14 -11.650011 1 C s
39 -11.013731 2 C s 10 8.726607 1 C s
80 -4.228321 3 Cl s 11 2.941531 1 C px
35 2.847329 2 C s 64 2.729851 3 Cl s
15 -2.525010 1 C px 6 -2.307669 1 C s
Vector 81 Occ=0.000000D+00 E= 8.524754D-01
MO Center= -2.8D-01, -5.8D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.516058 2 C s 109 -7.640923 4 C s
39 -5.012159 2 C s 64 3.850280 3 Cl s
105 3.463039 4 C s 80 -3.201229 3 Cl s
14 -2.792038 1 C s 10 -2.320124 1 C s
40 -1.855457 2 C px 42 -1.825493 2 C pz
Vector 82 Occ=0.000000D+00 E= 8.810629D-01
MO Center= -1.1D-01, -1.8D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.410883 2 C s 64 6.760415 3 Cl s
39 -5.872935 2 C s 80 -3.669561 3 Cl s
109 -3.545887 4 C s 63 -2.486689 3 Cl s
14 -2.047092 1 C s 106 -1.654298 4 C px
35 1.619842 2 C s 95 -1.528596 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.067772D-01
MO Center= -1.4D-01, -4.8D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.951226 2 C s 64 -3.654867 3 Cl s
109 -3.123755 4 C s 41 1.974369 2 C py
110 1.772790 4 C px 105 1.758067 4 C s
42 -1.459276 2 C pz 63 1.339891 3 Cl s
176 -1.250813 10 H s 106 -1.175566 4 C px
Vector 84 Occ=0.000000D+00 E= 9.402788D-01
MO Center= -2.0D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.030477 2 C s 40 -2.482146 2 C px
109 -2.484513 4 C s 106 2.018632 4 C px
80 -1.672475 3 Cl s 107 1.605741 4 C py
136 -1.430919 6 H s 10 -1.169883 1 C s
138 1.129783 6 H s 46 1.101310 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.849600D-01
MO Center= -8.5D-02, -9.7D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.327322 2 C s 64 -2.577816 3 Cl s
10 -2.529317 1 C s 109 -2.158105 4 C s
43 -1.588664 2 C s 14 1.561061 1 C s
41 -1.284164 2 C py 80 1.166141 3 Cl s
101 -1.058953 4 C s 58 -1.025988 2 C dzz
Vector 86 Occ=0.000000D+00 E= 9.977007D-01
MO Center= -2.7D-01, -9.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.526664 2 C s 109 -3.817307 4 C s
39 2.887296 2 C s 10 -1.928910 1 C s
40 -1.852179 2 C px 80 -1.776867 3 Cl s
42 1.754561 2 C pz 11 -1.614552 1 C px
46 1.357397 2 C pz 64 -1.295152 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.045213D+00
MO Center= -3.8D-01, -3.9D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.996227 1 C s 64 -3.097162 3 Cl s
43 -2.331123 2 C s 6 -2.149922 1 C s
105 1.567882 4 C s 39 -1.504493 2 C s
40 -1.397609 2 C px 42 1.378294 2 C pz
29 -1.299386 1 C dzz 27 -1.280845 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.054896D+00
MO Center= -6.7D-02, -7.7D-01, -7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.805253 2 C s 64 -4.862148 3 Cl s
42 4.650525 2 C pz 35 -2.205648 2 C s
13 -2.005274 1 C pz 107 -1.843496 4 C py
176 1.783191 10 H s 10 -1.757397 1 C s
128 1.639936 5 H s 58 -1.421724 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.095829D+00
MO Center= -8.0D-01, -3.0D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.058271 2 C s 105 -5.245934 4 C s
109 -4.914791 4 C s 14 -3.185159 1 C s
80 -2.848733 3 Cl s 46 2.782278 2 C pz
12 -1.953632 1 C py 101 1.874534 4 C s
39 1.624259 2 C s 13 1.564879 1 C pz
Vector 90 Occ=0.000000D+00 E= 1.126931D+00
MO Center= -3.9D-01, -8.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.882217 1 C s 43 -4.909561 2 C s
64 3.767040 3 Cl s 40 -2.185353 2 C px
44 1.982506 2 C px 63 -1.266884 3 Cl s
15 1.218372 1 C px 39 -1.172363 2 C s
123 -1.125236 4 C dyz 177 1.112519 10 H s
Vector 91 Occ=0.000000D+00 E= 1.152757D+00
MO Center= -4.7D-01, -5.3D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.424143 2 C s 41 5.174088 2 C py
109 -4.161242 4 C s 105 3.210970 4 C s
42 -3.103867 2 C pz 12 -2.637617 1 C py
39 -2.350284 2 C s 64 -2.115157 3 Cl s
45 -1.778692 2 C py 13 1.652556 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.167102D+00
MO Center= -6.9D-01, -6.9D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.798896 4 C s 13 3.443985 1 C pz
39 -3.025422 2 C s 101 -2.950608 4 C s
42 -2.418457 2 C pz 119 -2.248072 4 C dxx
124 -1.923106 4 C dzz 156 -1.823536 8 H s
109 -1.655890 4 C s 17 -1.544048 1 C pz
Vector 93 Occ=0.000000D+00 E= 1.191273D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.050758 2 C s 39 7.600576 2 C s
10 -6.593762 1 C s 105 -5.093123 4 C s
109 -4.336739 4 C s 14 -3.925391 1 C s
64 -3.844240 3 Cl s 80 -2.885046 3 Cl s
6 2.742204 1 C s 46 2.755679 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.226609D+00
MO Center= -6.5D-01, -6.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.876797 1 C s 41 -2.589473 2 C py
109 2.556666 4 C s 43 -2.498521 2 C s
105 -2.110522 4 C s 12 2.084975 1 C py
14 2.083810 1 C s 6 -1.567837 1 C s
29 -1.521362 1 C dzz 11 1.433851 1 C px
Vector 95 Occ=0.000000D+00 E= 1.251811D+00
MO Center= -2.8D-01, -7.3D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.534128 2 C s 105 -9.661270 4 C s
14 -5.253269 1 C s 109 -5.129842 4 C s
10 4.873439 1 C s 101 4.765662 4 C s
124 3.354776 4 C dzz 119 3.058020 4 C dxx
122 2.731259 4 C dyy 107 -2.341576 4 C py
Vector 96 Occ=0.000000D+00 E= 1.258663D+00
MO Center= -2.1D-01, -7.1D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.603376 3 Cl s 176 -2.003616 10 H s
42 -1.778900 2 C pz 107 -1.779793 4 C py
14 -1.646810 1 C s 46 1.508382 2 C pz
58 1.348095 2 C dzz 35 1.285306 2 C s
41 -1.097769 2 C py 108 1.102418 4 C pz
Vector 97 Occ=0.000000D+00 E= 1.293195D+00
MO Center= -7.5D-01, -6.9D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.356915 2 C s 10 -10.621365 1 C s
109 -7.676337 4 C s 14 -5.105020 1 C s
11 -4.305345 1 C px 80 -3.904245 3 Cl s
39 3.876187 2 C s 105 -3.559556 4 C s
27 2.926654 1 C dyy 6 2.836503 1 C s
Vector 98 Occ=0.000000D+00 E= 1.303466D+00
MO Center= -2.8D-01, -7.0D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.020518 2 C s 105 -4.129213 4 C s
109 3.485691 4 C s 43 -2.686441 2 C s
40 2.635209 2 C px 10 2.392228 1 C s
64 -2.403828 3 Cl s 107 -2.378908 4 C py
110 -2.293457 4 C px 11 2.101753 1 C px
Vector 99 Occ=0.000000D+00 E= 1.326335D+00
MO Center= -6.3D-01, -6.7D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.951864 4 C s 39 -7.731152 2 C s
109 -6.586471 4 C s 41 4.245732 2 C py
10 -3.538500 1 C s 107 2.867307 4 C py
45 -2.556132 2 C py 106 -2.341257 4 C px
12 1.646558 1 C py 43 1.651044 2 C s
Vector 100 Occ=0.000000D+00 E= 1.357396D+00
MO Center= -6.3D-01, -4.2D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.326115 2 C s 40 -5.287202 2 C px
6 -3.128787 1 C s 24 -2.882818 1 C dxx
44 2.474396 2 C px 58 -2.218180 2 C dzz
14 2.096078 1 C s 27 -2.083186 1 C dyy
176 1.668607 10 H s 35 -1.536669 2 C s
Vector 101 Occ=0.000000D+00 E= 1.378514D+00
MO Center= -5.2D-01, -4.6D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.049336 2 C s 43 -3.777818 2 C s
119 -2.411327 4 C dxx 64 -2.249690 3 Cl s
146 2.086504 7 H s 136 2.071927 6 H s
6 -1.965837 1 C s 24 -1.957566 1 C dxx
28 1.816060 1 C dyz 27 -1.782836 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.400119D+00
MO Center= -4.6D-01, -6.5D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.134103 1 C s 10 -2.485374 1 C s
35 -2.196352 2 C s 53 -2.043170 2 C dxx
11 1.891760 1 C px 101 1.773578 4 C s
123 -1.704479 4 C dyz 40 -1.664197 2 C px
105 -1.656535 4 C s 122 1.621096 4 C dyy
Vector 103 Occ=0.000000D+00 E= 1.431489D+00
MO Center= -3.1D-01, -9.9D-01, -4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.480466 2 C s 10 -5.880438 1 C s
43 3.604188 2 C s 105 -3.250444 4 C s
101 3.158674 4 C s 122 2.849695 4 C dyy
120 -2.404961 4 C dxy 80 -2.354265 3 Cl s
109 2.319475 4 C s 56 -2.279470 2 C dyy
Vector 104 Occ=0.000000D+00 E= 1.462100D+00
MO Center= -4.3D-01, -4.4D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.639137 2 C s 105 -2.945080 4 C s
57 2.119452 2 C dyz 43 2.025731 2 C s
56 -1.784999 2 C dyy 35 -1.759056 2 C s
6 -1.679010 1 C s 147 1.667578 7 H s
24 -1.535691 1 C dxx 41 -1.535917 2 C py
Vector 105 Occ=0.000000D+00 E= 1.472494D+00
MO Center= -4.7D-01, -4.9D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.057884 2 C s 10 -7.265519 1 C s
39 5.814747 2 C s 109 -4.741223 4 C s
29 3.924949 1 C dzz 6 3.575377 1 C s
177 -2.979090 10 H s 14 -2.873611 1 C s
80 -2.689323 3 Cl s 24 2.643684 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.486915D+00
MO Center= -1.3D+00, -4.5D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.082365 8 H s 14 -3.645892 1 C s
10 2.996761 1 C s 13 -2.968858 1 C pz
176 -2.540239 10 H s 29 -2.364346 1 C dzz
157 2.374903 8 H s 43 2.349732 2 C s
164 -2.286453 8 H pz 9 -1.964130 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.510525D+00
MO Center= -9.2D-02, -1.0D+00, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.684568 2 C s 43 -8.944702 2 C s
10 -7.129234 1 C s 35 -3.907502 2 C s
14 3.300499 1 C s 6 3.263877 1 C s
58 -3.168906 2 C dzz 126 3.171804 5 H s
56 -3.127351 2 C dyy 120 -2.832544 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.526615D+00
MO Center= -5.5D-01, -7.5D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.909086 1 C s 10 5.839422 1 C s
43 5.637713 2 C s 39 3.714616 2 C s
105 -3.725563 4 C s 166 3.707105 9 H s
6 -3.479749 1 C s 27 -2.719694 1 C dyy
29 -2.557286 1 C dzz 12 2.004650 1 C py
Vector 109 Occ=0.000000D+00 E= 1.544730D+00
MO Center= -3.0D-01, -9.2D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.390562 1 C s 39 -3.364042 2 C s
105 3.302543 4 C s 166 3.115190 9 H s
25 -2.599391 1 C dxy 6 -2.412093 1 C s
27 -2.175258 1 C dyy 54 -1.980576 2 C dxy
107 -1.919976 4 C py 26 -1.896820 1 C dxz
Vector 110 Occ=0.000000D+00 E= 1.563025D+00
MO Center= 1.8D-01, -6.9D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.830433 4 C s 43 9.241338 2 C s
109 -8.685317 4 C s 122 -4.243517 4 C dyy
39 -3.904307 2 C s 35 3.287036 2 C s
176 -3.271175 10 H s 58 3.129656 2 C dzz
126 2.712152 5 H s 101 -2.643553 4 C s
Vector 111 Occ=0.000000D+00 E= 1.598470D+00
MO Center= -3.6D-01, -6.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.048139 2 C s 109 -7.261305 4 C s
39 -5.514555 2 C s 14 -4.514379 1 C s
80 -4.106434 3 Cl s 35 3.898536 2 C s
176 -3.592872 10 H s 10 3.407026 1 C s
105 -3.404215 4 C s 58 3.123634 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.619178D+00
MO Center= -4.3D-01, -6.1D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.093709 2 C s 10 -8.236339 1 C s
43 -4.856868 2 C s 56 -3.381274 2 C dyy
35 -3.089679 2 C s 58 -2.986243 2 C dzz
109 2.947039 4 C s 105 -2.907575 4 C s
54 -2.325801 2 C dxy 53 -2.154938 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.636479D+00
MO Center= -1.3D+00, -3.6D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.492901 2 C s 14 8.113021 1 C s
105 -6.287989 4 C s 43 -4.082467 2 C s
35 -3.910566 2 C s 58 -3.199479 2 C dzz
11 -2.893480 1 C px 55 2.840781 2 C dxz
56 -2.623228 2 C dyy 147 -2.595299 7 H s
Vector 114 Occ=0.000000D+00 E= 1.697735D+00
MO Center= -7.7D-01, -8.1D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.680845 2 C s 6 5.564877 1 C s
14 5.592286 1 C s 10 -5.045273 1 C s
27 4.147140 1 C dyy 146 -3.924197 7 H s
109 -3.654556 4 C s 136 3.425849 6 H s
29 3.069943 1 C dzz 64 -2.979827 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.773112D+00
MO Center= -9.2D-02, -7.2D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.312171 4 C s 64 4.259727 3 Cl s
126 4.156563 5 H s 136 4.001056 6 H s
119 -3.619557 4 C dxx 39 -3.417623 2 C s
122 -3.031129 4 C dyy 53 2.960495 2 C dxx
120 -2.827397 4 C dxy 55 2.329344 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806391D+00
MO Center= 5.5D-01, 9.1D-01, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.498820 3 Cl s 80 -6.673303 3 Cl s
39 -5.646814 2 C s 95 -4.933631 3 Cl dzz
90 -4.852746 3 Cl dxx 93 -4.832633 3 Cl dyy
43 3.586296 2 C s 35 2.389075 2 C s
63 -1.818617 3 Cl s 58 1.786533 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357140D+00
MO Center= 4.2D-01, 9.3D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.134868 1 C s 74 1.938990 3 Cl px
39 1.896467 2 C s 71 -1.733707 3 Cl px
10 -1.245621 1 C s 77 -1.156191 3 Cl px
109 -0.996431 4 C s 44 0.811190 2 C px
65 0.675763 3 Cl px 35 -0.646820 2 C s
Vector 118 Occ=0.000000D+00 E= 2.370194D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733233 2 C s 109 -2.441935 4 C s
76 1.735439 3 Cl pz 73 -1.552385 3 Cl pz
75 -1.356479 3 Cl py 72 1.205531 3 Cl py
79 -1.054998 3 Cl pz 39 -1.038961 2 C s
80 -1.040028 3 Cl s 78 0.816142 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.449477D+00
MO Center= 5.1D-01, 8.9D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.286144 2 C s 39 3.150133 2 C s
14 -2.235942 1 C s 10 -2.033273 1 C s
109 -1.685814 4 C s 105 -1.393445 4 C s
46 1.069525 2 C pz 85 0.908933 3 Cl dxy
6 0.778255 1 C s 64 -0.695517 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.473757D+00
MO Center= 5.3D-01, 9.1D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.152772 2 C s 105 -2.368423 4 C s
80 -1.792919 3 Cl s 109 -1.278949 4 C s
10 1.153873 1 C s 41 -1.081760 2 C py
39 1.012251 2 C s 86 -0.993305 3 Cl dxz
46 0.936364 2 C pz 88 0.802856 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.511800D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.686459 2 C s 14 -2.038990 1 C s
80 -1.875497 3 Cl s 75 -1.634148 3 Cl py
42 -1.428827 2 C pz 72 1.173717 3 Cl py
76 -1.077862 3 Cl pz 86 1.014862 3 Cl dxz
45 0.920323 2 C py 10 -0.869483 1 C s
Vector 122 Occ=0.000000D+00 E= 2.541028D+00
MO Center= 7.8D-02, 7.1D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.347611 2 C px 156 1.342780 8 H s
39 1.276169 2 C s 10 -1.149606 1 C s
14 1.024903 1 C s 85 0.960961 3 Cl dxy
88 -0.890281 3 Cl dyz 80 -0.848808 3 Cl s
91 -0.832701 3 Cl dxy 86 0.794938 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.591463D+00
MO Center= 5.2D-01, 8.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.194041 2 C s 105 -1.393386 4 C s
41 -1.109500 2 C py 95 1.050837 3 Cl dzz
64 -1.042756 3 Cl s 42 1.032694 2 C pz
110 0.857737 4 C px 56 -0.841483 2 C dyy
14 0.811943 1 C s 89 -0.789529 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.669404D+00
MO Center= -9.9D-01, -1.1D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.686652 2 C s 39 -3.676492 2 C s
109 -3.105629 4 C s 14 -2.916969 1 C s
146 -2.725729 7 H s 176 2.461898 10 H s
13 -1.967584 1 C pz 156 1.779758 8 H s
166 -1.781452 9 H s 6 1.420089 1 C s
Vector 125 Occ=0.000000D+00 E= 2.745941D+00
MO Center= -1.5D-02, -6.0D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.508894 4 C s 43 -4.980776 2 C s
64 4.131191 3 Cl s 136 3.198110 6 H s
166 -2.590394 9 H s 101 -1.938421 4 C s
126 1.896324 5 H s 45 1.562381 2 C py
39 -1.516141 2 C s 41 -1.457211 2 C py
Vector 126 Occ=0.000000D+00 E= 2.749658D+00
MO Center= -1.1D-01, 5.9D-02, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.360487 3 Cl s 39 3.062540 2 C s
43 2.956380 2 C s 14 -2.035762 1 C s
166 -1.741331 9 H s 126 -1.504889 5 H s
42 1.468589 2 C pz 146 1.475498 7 H s
12 -1.303357 1 C py 94 -1.234451 3 Cl dyz
Vector 127 Occ=0.000000D+00 E= 2.807329D+00
MO Center= 3.7D-02, -8.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.159817 3 Cl s 126 -3.788338 5 H s
101 2.370628 4 C s 136 -2.095990 6 H s
109 -1.632193 4 C s 119 1.541610 4 C dxx
122 1.393533 4 C dyy 39 -1.257841 2 C s
146 1.263875 7 H s 133 -1.210760 5 H py
Vector 128 Occ=0.000000D+00 E= 2.858549D+00
MO Center= 2.1D-02, -8.0D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.019459 2 C s 176 2.837654 10 H s
14 -2.702525 1 C s 39 -2.446357 2 C s
156 -2.149783 8 H s 10 2.119967 1 C s
146 -1.434029 7 H s 64 1.040204 3 Cl s
104 1.017304 4 C pz 109 -0.950313 4 C s
Vector 129 Occ=0.000000D+00 E= 2.886722D+00
MO Center= 9.4D-02, -1.0D+00, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.146241 6 H s 126 -2.875170 5 H s
106 -2.657019 4 C px 146 -2.444767 7 H s
110 1.963233 4 C px 43 1.799788 2 C s
14 -1.609313 1 C s 109 -1.491212 4 C s
138 -1.490873 6 H s 12 1.368762 1 C py
Vector 130 Occ=0.000000D+00 E= 2.961305D+00
MO Center= -4.2D-01, -6.2D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.614855 1 C s 43 -3.427551 2 C s
166 2.781966 9 H s 136 2.217728 6 H s
10 -1.943589 1 C s 176 1.951812 10 H s
101 -1.591046 4 C s 126 1.512107 5 H s
109 1.335461 4 C s 122 -1.340181 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.992559D+00
MO Center= -5.5D-02, -7.5D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.077759 10 H s 156 -2.536214 8 H s
43 2.361346 2 C s 14 -1.545892 1 C s
35 -1.451584 2 C s 136 -1.234954 6 H s
53 -1.221870 2 C dxx 101 1.209634 4 C s
6 1.148682 1 C s 178 -1.076842 10 H s
Vector 132 Occ=0.000000D+00 E= 3.040472D+00
MO Center= -5.2D-01, -6.6D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.850667 1 C s 156 -2.775821 8 H s
166 -2.199728 9 H s 14 -1.312059 1 C s
6 1.148823 1 C s 126 1.076137 5 H s
105 -1.062352 4 C s 146 -1.044177 7 H s
164 0.984585 8 H pz 24 0.934967 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.157577D+00
MO Center= -5.7D-01, -5.8D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.569549 7 H s 10 -1.837636 1 C s
136 1.546297 6 H s 12 -1.150038 1 C py
105 -1.067438 4 C s 80 -0.890755 3 Cl s
25 0.759838 1 C dxy 101 -0.684974 4 C s
145 -0.683132 7 H s 8 -0.662895 1 C py
Vector 134 Occ=0.000000D+00 E= 3.210896D+00
MO Center= -1.4D+00, -4.6D-01, -3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.309306 2 C s 156 1.934252 8 H s
166 -1.859191 9 H s 13 -1.376329 1 C pz
26 1.260803 1 C dxz 109 -1.203448 4 C s
39 -0.969718 2 C s 17 0.958463 1 C pz
146 -0.920942 7 H s 28 0.906545 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.245156D+00
MO Center= -6.2D-01, -4.6D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.689516 9 H s 126 1.624323 5 H s
109 -1.431487 4 C s 10 -0.972648 1 C s
103 0.968780 4 C py 25 -0.953357 1 C dxy
122 -0.907800 4 C dyy 19 0.811656 1 C dxy
146 -0.790306 7 H s 12 0.751112 1 C py
Vector 136 Occ=0.000000D+00 E= 3.286751D+00
MO Center= 3.0D-02, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.692879 2 C s 109 -2.262613 4 C s
64 -0.939317 3 Cl s 10 0.887440 1 C s
115 -0.821576 4 C dxz 123 0.814966 4 C dyz
156 -0.802010 8 H s 146 -0.795293 7 H s
41 -0.784851 2 C py 107 -0.770737 4 C py
Vector 137 Occ=0.000000D+00 E= 3.361505D+00
MO Center= 2.4D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.602230 2 C s 10 -3.031511 1 C s
109 -2.546511 4 C s 14 -1.869350 1 C s
120 1.635335 4 C dxy 40 -1.443304 2 C px
39 1.319941 2 C s 127 1.161726 5 H s
41 -1.057070 2 C py 176 1.040655 10 H s
Vector 138 Occ=0.000000D+00 E= 3.419984D+00
MO Center= -3.3D-01, -6.9D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.716499 1 C s 43 -2.094647 2 C s
40 1.935083 2 C px 11 1.891400 1 C px
109 1.492191 4 C s 53 -1.260629 2 C dxx
24 1.203942 1 C dxx 64 -1.197024 3 Cl s
156 -1.166926 8 H s 35 -1.061208 2 C s
Vector 139 Occ=0.000000D+00 E= 3.434637D+00
MO Center= 2.7D-01, -1.2D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.974062 2 C s 42 -1.782550 2 C pz
105 -1.674960 4 C s 176 -1.429236 10 H s
14 -1.110184 1 C s 177 -1.068370 10 H s
115 1.026224 4 C dxz 121 -1.012971 4 C dxz
64 0.963527 3 Cl s 117 -0.915152 4 C dyz
Vector 140 Occ=0.000000D+00 E= 3.449258D+00
MO Center= -6.2D-02, -5.9D-01, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.609042 2 C s 105 -3.174125 4 C s
176 2.799280 10 H s 42 2.363985 2 C pz
10 -2.132099 1 C s 57 2.016810 2 C dyz
38 1.910353 2 C pz 101 1.831825 4 C s
58 -1.614063 2 C dzz 35 -1.496968 2 C s
Vector 141 Occ=0.000000D+00 E= 3.488124D+00
MO Center= -9.1D-01, -3.7D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.264518 1 C s 39 -2.861745 2 C s
40 2.817835 2 C px 11 2.799838 1 C px
7 1.800151 1 C px 27 -1.773086 1 C dyy
126 -1.649580 5 H s 136 -1.579029 6 H s
146 1.403025 7 H s 6 -1.381968 1 C s
Vector 142 Occ=0.000000D+00 E= 3.492093D+00
MO Center= -1.7D-01, -8.6D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.466221 4 C s 43 3.310260 2 C s
109 -2.843130 4 C s 41 2.725606 2 C py
6 2.455798 1 C s 10 -2.098293 1 C s
146 -1.680158 7 H s 29 1.667433 1 C dzz
14 -1.637168 1 C s 156 -1.458950 8 H s
Vector 143 Occ=0.000000D+00 E= 3.522083D+00
MO Center= -8.4D-01, -6.9D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.994374 2 C s 14 -1.434449 1 C s
105 -1.309050 4 C s 41 -1.270949 2 C py
28 -1.244837 1 C dyz 26 1.230569 1 C dxz
25 1.062174 1 C dxy 22 0.983107 1 C dyz
55 0.870358 2 C dxz 57 0.841950 2 C dyz
Vector 144 Occ=0.000000D+00 E= 3.558624D+00
MO Center= -8.0D-01, -5.6D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.466868 2 C s 43 -2.099071 2 C s
109 1.826677 4 C s 10 -1.655060 1 C s
41 -1.581031 2 C py 12 1.519119 1 C py
166 1.504365 9 H s 9 1.343250 1 C pz
105 -1.188328 4 C s 42 1.083608 2 C pz
Vector 145 Occ=0.000000D+00 E= 3.563772D+00
MO Center= -8.0D-01, -3.9D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.561115 2 C s 109 -2.126810 4 C s
13 2.027182 1 C pz 42 -1.879871 2 C pz
40 -1.847819 2 C px 156 -1.574398 8 H s
80 -1.317784 3 Cl s 136 -1.196863 6 H s
176 -1.192280 10 H s 166 1.124928 9 H s
Vector 146 Occ=0.000000D+00 E= 3.615475D+00
MO Center= -1.8D-01, -5.9D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.189488 2 C s 109 -2.054966 4 C s
55 1.530164 2 C dxz 41 1.169184 2 C py
54 -1.121965 2 C dxy 12 -1.050434 1 C py
25 -1.007516 1 C dxy 49 -0.962648 2 C dxz
102 -0.965791 4 C px 9 0.955591 1 C pz
Vector 147 Occ=0.000000D+00 E= 3.621017D+00
MO Center= -2.4D-01, -4.9D-01, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.964575 2 C s 14 -2.777980 1 C s
166 -2.788069 9 H s 6 2.700589 1 C s
176 -2.372216 10 H s 146 -2.090290 7 H s
27 1.944456 1 C dyy 40 1.514129 2 C px
126 1.478548 5 H s 58 1.307374 2 C dzz
Vector 148 Occ=0.000000D+00 E= 3.672916D+00
MO Center= -7.7D-01, -4.2D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.682594 8 H s 43 2.603684 2 C s
109 -2.427684 4 C s 146 2.267028 7 H s
9 1.955196 1 C pz 8 -1.628102 1 C py
54 1.504608 2 C dxy 39 -1.482030 2 C s
105 1.444101 4 C s 126 -1.431542 5 H s
Vector 149 Occ=0.000000D+00 E= 3.678241D+00
MO Center= -3.8D-01, -5.1D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.292444 2 C s 156 -3.042297 8 H s
105 -2.894790 4 C s 54 -2.356482 2 C dxy
107 -1.999578 4 C py 29 1.813834 1 C dzz
41 -1.726058 2 C py 6 1.633428 1 C s
40 1.640157 2 C px 9 1.508369 1 C pz
Vector 150 Occ=0.000000D+00 E= 3.727484D+00
MO Center= -8.0D-01, -4.6D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.405348 2 C s 166 3.301997 9 H s
28 -2.893496 1 C dyz 8 2.233865 1 C py
146 -2.175704 7 H s 12 1.946060 1 C py
57 1.894010 2 C dyz 126 1.498379 5 H s
14 -1.409966 1 C s 103 1.356658 4 C py
Vector 151 Occ=0.000000D+00 E= 3.800790D+00
MO Center= -1.5D-01, -7.4D-01, -2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.357377 2 C s 126 -3.475477 5 H s
176 -2.955382 10 H s 120 2.886106 4 C dxy
109 -2.735853 4 C s 55 -2.631274 2 C dxz
101 2.564758 4 C s 58 2.172216 2 C dzz
35 2.145442 2 C s 39 -2.155461 2 C s
Vector 152 Occ=0.000000D+00 E= 3.818278D+00
MO Center= -1.5D+00, -4.9D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.702853 6 H s 119 -1.394762 4 C dxx
39 1.355600 2 C s 126 1.248801 5 H s
43 -1.237800 2 C s 109 1.213736 4 C s
101 -1.157353 4 C s 58 -1.031688 2 C dzz
35 -0.981204 2 C s 176 0.918217 10 H s
Vector 153 Occ=0.000000D+00 E= 3.849760D+00
MO Center= -2.5D-01, -1.1D+00, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.926152 2 C s 136 -4.344350 6 H s
109 -3.947294 4 C s 119 3.122755 4 C dxx
102 2.473240 4 C px 39 -2.254059 2 C s
121 1.985494 4 C dxz 101 1.941911 4 C s
58 1.715574 2 C dzz 35 1.579903 2 C s
Vector 154 Occ=0.000000D+00 E= 3.932579D+00
MO Center= -7.9D-01, -6.7D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.892825 2 C s 14 -4.338408 1 C s
176 -1.484810 10 H s 105 -1.458271 4 C s
11 1.212268 1 C px 177 -1.044935 10 H s
40 1.021668 2 C px 55 -1.013084 2 C dxz
15 -0.999794 1 C px 7 0.956554 1 C px
Vector 155 Occ=0.000000D+00 E= 3.954148D+00
MO Center= -3.4D-01, -1.1D+00, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.316438 2 C s 109 -2.013333 4 C s
39 1.479332 2 C s 14 -1.318051 1 C s
10 -0.935499 1 C s 106 0.715492 4 C px
105 -0.710400 4 C s 127 0.666093 5 H s
40 -0.629414 2 C px 25 -0.616178 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.990421D+00
MO Center= 2.9D-01, -1.9D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.808704 2 C s 105 0.989575 4 C s
131 -0.890757 5 H pz 109 -0.757017 4 C s
134 0.759184 5 H pz 108 -0.689042 4 C pz
11 -0.660401 1 C px 120 -0.662057 4 C dxy
80 -0.653149 3 Cl s 64 -0.549354 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.021290D+00
MO Center= 9.0D-01, -1.7D+00, 1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.524261 1 C s 43 1.218888 2 C s
80 -1.145289 3 Cl s 109 -1.016101 4 C s
141 -0.851178 6 H pz 115 0.787295 4 C dxz
121 -0.768882 4 C dxz 144 0.760678 6 H pz
44 0.634829 2 C px 64 0.544166 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.049042D+00
MO Center= -1.0D+00, -4.1D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.759779 1 C s 43 -2.553169 2 C s
105 1.470987 4 C s 146 -1.389939 7 H s
11 -1.109562 1 C px 39 -1.102776 2 C s
6 0.958242 1 C s 126 0.881101 5 H s
101 -0.852043 4 C s 7 -0.826847 1 C px
Vector 159 Occ=0.000000D+00 E= 4.065460D+00
MO Center= -1.1D+00, -5.8D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.744313 2 C s 109 -1.173595 4 C s
120 1.064184 4 C dxy 105 -1.044847 4 C s
64 -1.026055 3 Cl s 46 1.018707 2 C pz
126 -0.959974 5 H s 55 -0.844923 2 C dxz
80 -0.812387 3 Cl s 42 0.736745 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.097927D+00
MO Center= -2.4D-01, -4.5D-01, -4.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.592115 2 C s 105 -2.622225 4 C s
41 -1.870346 2 C py 14 1.508023 1 C s
35 -1.181635 2 C s 107 -1.102210 4 C py
176 0.974093 10 H s 58 -0.946086 2 C dzz
136 0.859795 6 H s 43 -0.791272 2 C s
Vector 161 Occ=0.000000D+00 E= 4.119373D+00
MO Center= -7.6D-01, -4.3D-01, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.085541 2 C pz 64 -0.935203 3 Cl s
136 -0.901076 6 H s 107 -0.887743 4 C py
119 0.809536 4 C dxx 166 0.788318 9 H s
40 0.776248 2 C px 102 0.683361 4 C px
9 0.651343 1 C pz 27 -0.603900 1 C dyy
Vector 162 Occ=0.000000D+00 E= 4.131036D+00
MO Center= -8.1D-01, -2.1D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.308955 1 C pz 182 -0.951726 10 H px
10 0.921684 1 C s 40 0.904243 2 C px
157 -0.838929 8 H s 179 0.815769 10 H px
151 0.608178 7 H pz 154 -0.607503 7 H pz
36 -0.502949 2 C px 102 0.479574 4 C px
Vector 163 Occ=0.000000D+00 E= 4.144085D+00
MO Center= -5.9D-01, -7.3D-01, -6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.667249 2 C py 101 0.842312 4 C s
12 -0.762532 1 C py 183 -0.732041 10 H py
14 0.672557 1 C s 180 0.647955 10 H py
109 -0.601316 4 C s 122 0.580303 4 C dyy
54 0.557288 2 C dxy 176 -0.554188 10 H s
Vector 164 Occ=0.000000D+00 E= 4.201472D+00
MO Center= -4.8D-01, -1.0D+00, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.949745 2 C s 105 -1.324515 4 C s
14 -1.219391 1 C s 10 -1.083090 1 C s
107 -1.051572 4 C py 106 1.044043 4 C px
12 1.024401 1 C py 43 0.879524 2 C s
40 -0.860882 2 C px 101 0.701429 4 C s
Vector 165 Occ=0.000000D+00 E= 4.249364D+00
MO Center= -5.2D-01, -8.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.766674 2 C s 39 4.471856 2 C s
105 -3.394420 4 C s 80 -2.334105 3 Cl s
109 -1.576347 4 C s 10 -1.539281 1 C s
11 -1.399004 1 C px 103 1.227196 4 C py
126 1.213639 5 H s 177 -1.187649 10 H s
Vector 166 Occ=0.000000D+00 E= 4.295567D+00
MO Center= -1.5D+00, -4.7D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.677581 2 C s 10 2.184495 1 C s
14 1.664437 1 C s 109 -1.651264 4 C s
136 1.356365 6 H s 64 -1.196392 3 Cl s
40 -1.178071 2 C px 146 -1.163997 7 H s
156 -1.146994 8 H s 39 1.138571 2 C s
Vector 167 Occ=0.000000D+00 E= 4.563943D+00
MO Center= -2.1D-01, -6.9D-01, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.570645 3 Cl s 43 2.392735 2 C s
63 2.401421 3 Cl s 80 -1.948309 3 Cl s
14 1.880356 1 C s 105 1.704364 4 C s
93 -1.486285 3 Cl dyy 126 -1.454548 5 H s
95 -1.420586 3 Cl dzz 90 -1.391947 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.597617D+00
MO Center= 4.5D-01, 8.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.731047 3 Cl s 63 6.486008 3 Cl s
90 -4.133402 3 Cl dxx 95 -4.084339 3 Cl dzz
93 -4.038751 3 Cl dyy 62 -3.515481 3 Cl s
87 -3.078970 3 Cl dyy 89 -3.071198 3 Cl dzz
84 -3.053041 3 Cl dxx 80 -2.878455 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.822461D+00
MO Center= -2.5D-01, -8.8D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.497649 2 C px 7 1.263981 1 C px
43 -1.109128 2 C s 105 -1.111422 4 C s
6 0.976049 1 C s 40 0.969208 2 C px
39 0.955897 2 C s 24 0.928909 1 C dxx
103 -0.862190 4 C py 14 0.853900 1 C s
Vector 170 Occ=0.000000D+00 E= 4.921581D+00
MO Center= 3.8D-02, -6.8D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.771366 2 C s 14 -1.955631 1 C s
109 -1.843123 4 C s 101 -1.293191 4 C s
119 -1.077443 4 C dxx 37 -1.051601 2 C py
56 1.029071 2 C dyy 103 -1.019233 4 C py
80 -1.009393 3 Cl s 122 -1.013293 4 C dyy
Vector 171 Occ=0.000000D+00 E= 4.995749D+00
MO Center= 5.0D-01, -1.6D+00, -7.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.172529 4 C px 110 -1.167060 4 C px
137 1.162555 6 H s 127 -1.011388 5 H s
139 0.915331 6 H px 64 0.714801 3 Cl s
138 0.638606 6 H s 116 -0.632293 4 C dyy
45 0.607288 2 C py 126 0.605217 5 H s
Vector 172 Occ=0.000000D+00 E= 5.029757D+00
MO Center= -1.4D+00, -6.9D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.405285 2 C s 8 1.304561 1 C py
166 1.183676 9 H s 22 -1.060674 1 C dyz
146 -0.918570 7 H s 80 0.885247 3 Cl s
54 0.836580 2 C dxy 9 0.773951 1 C pz
19 -0.771087 1 C dxy 14 0.737330 1 C s
Vector 173 Occ=0.000000D+00 E= 5.047845D+00
MO Center= -1.6D+00, -1.2D-01, -2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.386144 2 C s 109 -2.704744 4 C s
39 -1.593433 2 C s 9 -1.246403 1 C pz
14 -1.106285 1 C s 55 -0.971783 2 C dxz
156 0.963725 8 H s 146 -0.931360 7 H s
8 0.915455 1 C py 161 -0.853634 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.724766D+00
MO Center= 2.4D-01, -8.9D-01, -3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.086878 2 C s 43 -5.479829 2 C s
101 5.030189 4 C s 35 4.227644 2 C s
105 3.481151 4 C s 14 2.374672 1 C s
50 -2.384584 2 C dyy 47 -2.354053 2 C dxx
52 -2.363761 2 C dzz 56 -2.309097 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796330D+00
MO Center= -1.1D+00, -4.4D-01, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.823926 1 C s 6 5.752518 1 C s
39 3.850781 2 C s 105 -3.323449 4 C s
18 -2.739150 1 C dxx 21 -2.731332 1 C dyy
23 -2.738063 1 C dzz 35 2.517246 2 C s
27 -2.169024 1 C dyy 24 -2.140733 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.830418D+00
MO Center= -2.3D-01, -8.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.815456 2 C s 105 -5.283001 4 C s
10 -4.957101 1 C s 101 -4.012873 4 C s
6 -3.168003 1 C s 35 3.148154 2 C s
113 2.055014 4 C dxx 118 2.056318 4 C dzz
116 2.018305 4 C dyy 52 -1.781671 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440803D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.994525 3 Cl s 63 4.804109 3 Cl s
61 -3.154039 3 Cl s 84 -2.575570 3 Cl dxx
87 -2.578950 3 Cl dyy 89 -2.576903 3 Cl dzz
90 -1.994988 3 Cl dxx 95 -1.989927 3 Cl dzz
93 -1.977010 3 Cl dyy 80 -1.491296 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613223D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.869516 3 Cl pz 67 2.844967 3 Cl pz
73 -2.045391 3 Cl pz 43 1.547490 2 C s
68 -1.475186 3 Cl px 65 -1.462471 3 Cl px
69 -1.243717 3 Cl py 66 -1.232953 3 Cl py
76 1.122942 3 Cl pz 71 1.050021 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617894D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.815353 3 Cl px 65 2.792266 3 Cl px
71 -2.010848 3 Cl px 69 -1.917475 3 Cl py
66 -1.901858 3 Cl py 72 1.371330 3 Cl py
74 1.107066 3 Cl px 109 -0.880152 4 C s
75 -0.764008 3 Cl py 43 0.666648 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731805D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.685629 3 Cl py 69 2.679235 3 Cl py
72 -2.101756 3 Cl py 43 -1.961984 2 C s
67 1.891613 3 Cl pz 70 1.886912 3 Cl pz
39 1.665108 2 C s 75 1.579798 3 Cl py
73 -1.482880 3 Cl pz 65 1.413969 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.468570D+01
MO Center= 4.7D-01, -1.4D+00, -1.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.938080 4 C s 101 5.722091 4 C s
43 -5.041213 2 C s 97 -4.159226 4 C s
39 3.872466 2 C s 14 2.564537 1 C s
118 -2.531873 4 C dzz 116 -2.513382 4 C dyy
113 -2.496451 4 C dxx 124 -2.435809 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.496965D+01
MO Center= -1.3D+00, -3.3D-01, -4.5D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.604134 1 C s 6 5.545034 1 C s
2 -4.199712 1 C s 39 3.556663 2 C s
24 -2.582105 1 C dxx 18 -2.566286 1 C dxx
21 -2.538492 1 C dyy 23 -2.545589 1 C dzz
105 -2.509855 4 C s 27 -2.468738 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.537513D+01
MO Center= -1.7D-01, -4.2D-01, -4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.462284 2 C s 10 -5.180736 1 C s
105 -4.358630 4 C s 35 4.249439 2 C s
31 -4.023842 2 C s 56 -3.026811 2 C dyy
53 -2.973217 2 C dxx 58 -2.982536 2 C dzz
52 -2.478497 2 C dzz 47 -2.442804 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214106D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978661 3 Cl s 61 -1.764239 3 Cl s
59 -1.555369 3 Cl s 64 1.148278 3 Cl s
63 1.090977 3 Cl s 62 0.779539 3 Cl s
84 -0.618417 3 Cl dxx 87 -0.619118 3 Cl dyy
89 -0.618644 3 Cl dzz 90 -0.453173 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.797 0.798 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.989 0.994 0.991 0.992 0.992 0.996 0.995 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.894 0.987 0.766 0.754 0.973 0.966 0.784 0.776 0.987 0.936
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.831 0.768 0.907 0.856 0.932 0.782 0.893 0.476 0.788 0.744
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.545 0.952 0.939 0.966 0.990 0.974 0.980 0.976 0.990 0.896
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.918 0.968 0.992 0.994 0.944 0.945 0.983 0.976 0.979 0.978
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.856 0.924 0.899 0.759 0.776 0.820 0.803 0.893 0.907 0.931
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.948 0.941 0.946 0.956 0.956 0.959 0.979 0.984 0.996 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.994 0.995 0.985 0.949 0.941 0.997 0.986 0.998 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 0.989 0.990 0.999 0.992 0.897 0.897 0.997 0.992 0.993 0.985
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.984 0.995 0.996 0.972 0.959 0.986 0.971 0.920 0.915 0.958
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.955 0.988 0.998 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.990 0.997 0.994 0.968 0.990 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 139 138 140
overlap 0.983 0.996 0.982 0.919 0.737 0.738 0.957 0.913 0.949 0.783
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 148 148 150
overlap 0.737 0.938 0.956 0.954 0.983 0.986 0.978 0.697 0.707 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.993 0.981 0.983 0.964 0.966 0.881 0.902 0.991 0.979 0.937
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.934 0.977 0.985 0.943 0.958 0.996 0.980 0.992 0.960 0.917
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.920 0.963 0.997 0.934 0.886 0.890 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.11434155 y = 0.16213176 z = 0.07346242
moments of inertia (a.u.)
------------------
361.875872200461 -58.314161729964 -78.223381180199
-58.314161729964 281.835812283175 -87.156012225714
-78.223381180199 -87.156012225714 503.293250151523
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.353037 -0.740876 0.190742 0.197097
1 0 1 0 -0.631939 0.757048 -1.962529 0.573542
1 0 0 1 -0.526637 -0.066859 -0.128851 -0.330927
2 2 0 0 -23.960406 -77.965488 -76.063708 130.068790
2 1 1 0 -0.416654 -12.381625 -15.117975 27.082946
2 1 0 1 0.294418 -21.368015 -21.894423 43.556856
2 0 2 0 -24.525963 -98.716546 -89.475491 163.666073
2 0 1 1 0.055853 -22.086415 -22.156736 44.299004
2 0 0 2 -24.609074 -35.051830 -32.597558 43.040314
Line search:
step= 1.00 grad=-5.8D-05 hess= 1.1D-05 energy= -578.045390 mode=downhill
new step= 2.55 predicted energy= -578.045418
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55787740 -0.28654058 -0.45939773
2 C 6.0000 -0.04043642 -0.29283360 -0.50905325
3 Cl 17.0000 0.60396004 1.06932825 0.51858938
4 C 6.0000 0.55319230 -1.57004046 -0.06392367
5 H 1.0000 0.02829049 -2.49002901 -0.27493149
6 H 1.0000 1.57187003 -1.60935310 0.28093527
7 H 1.0000 -1.94943613 0.67436932 -0.78428893
8 H 1.0000 -1.90573022 -0.48660400 0.55272893
9 H 1.0000 -1.94386743 -1.06667512 -1.11866958
10 H 1.0000 0.30198059 -0.02140097 -1.51062452
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.6036208381
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1884037586 0.5336576705 -0.4404551924
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 913.1
Time prior to 1st pass: 913.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0453860818 -7.35D+02 9.48D-05 4.36D-05 935.5
8.01D-05 3.76D-05
d= 0,ls=0.0,diis 2 -578.0454148897 -2.88D-05 1.44D-05 1.61D-06 957.9
1.21D-05 1.71D-06
d= 0,ls=0.0,diis 3 -578.0454172963 -2.41D-06 5.48D-06 2.78D-07 980.3
4.99D-06 4.32D-07
d= 0,ls=0.0,diis 4 -578.0454177020 -4.06D-07 3.61D-06 1.27D-07 1002.7
2.80D-06 1.34D-07
Total DFT energy = -578.045417702040
One electron energy = -1103.624039157755
Coulomb energy = 415.643305665435
Exchange-Corr. energy = -46.668305047842
Nuclear repulsion energy = 156.603620838121
Numeric. integr. density = 40.999995477222
Total iterative time = 89.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026558D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061682D+01
MO Center= -4.0D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453194 2 C s
39 0.068941 2 C s 35 0.025963 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056549D+01
MO Center= 5.5D-01, -1.6D+00, -6.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566438 4 C s 97 0.453581 4 C s
105 0.051541 4 C s 101 0.030859 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054770D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566367 1 C s 2 0.453582 1 C s
10 0.052744 1 C s 6 0.030836 1 C s
Vector 5 Occ=1.000000D+00 E=-9.798113D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615766 3 Cl s 61 0.498306 3 Cl s
60 -0.327496 3 Cl s 59 -0.121966 3 Cl s
64 0.025115 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.523299D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.941339 3 Cl py 67 0.689301 3 Cl pz
65 0.414613 3 Cl px 69 0.255191 3 Cl py
70 0.186864 3 Cl pz 68 0.112401 3 Cl px
72 0.035072 3 Cl py 73 0.025754 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516612D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.776698 3 Cl py 65 0.747444 3 Cl px
67 0.610987 3 Cl pz 69 -0.210453 3 Cl py
68 0.202526 3 Cl px 70 0.165551 3 Cl pz
72 -0.027960 3 Cl py 71 0.026976 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516541D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.896878 3 Cl px 67 -0.828305 3 Cl pz
68 0.243015 3 Cl px 70 -0.224432 3 Cl pz
66 0.211525 3 Cl py 69 0.057316 3 Cl py
71 0.032345 3 Cl px 73 -0.029891 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.693713D-01
MO Center= 1.5D-01, 1.6D-01, -3.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.436866 3 Cl s 35 0.309864 2 C s
62 -0.256034 3 Cl s 101 0.148791 4 C s
64 0.147485 3 Cl s 6 0.142312 1 C s
61 -0.132912 3 Cl s 31 -0.108540 2 C s
80 0.096654 3 Cl s 105 0.092528 4 C s
Vector 10 Occ=1.000000D+00 E=-8.575453D-01
MO Center= -2.7D-02, 4.7D-02, -1.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.479336 3 Cl s 62 -0.280575 3 Cl s
6 -0.229646 1 C s 101 -0.207826 4 C s
64 0.195709 3 Cl s 35 -0.169490 2 C s
61 -0.146103 3 Cl s 105 -0.101485 4 C s
80 0.088863 3 Cl s 2 0.082029 1 C s
Vector 11 Occ=1.000000D+00 E=-7.944770D-01
MO Center= -4.8D-01, -8.5D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.346173 4 C s 6 0.328902 1 C s
105 -0.176436 4 C s 10 0.124365 1 C s
97 0.120969 4 C s 2 -0.116052 1 C s
36 -0.096408 2 C px 96 0.078205 4 C s
1 -0.075753 1 C s 135 -0.069718 6 H s
Vector 12 Occ=1.000000D+00 E=-6.728705D-01
MO Center= -7.6D-02, -5.4D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334090 2 C s 101 -0.210400 4 C s
63 -0.174168 3 Cl s 6 -0.161378 1 C s
176 0.122389 10 H s 105 -0.117888 4 C s
175 0.111176 10 H s 64 -0.108834 3 Cl s
62 0.103424 3 Cl s 31 -0.102897 2 C s
Vector 13 Occ=1.000000D+00 E=-5.524320D-01
MO Center= -2.8D-01, -4.7D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.279645 2 C s 38 -0.192500 2 C pz
109 -0.149207 4 C s 42 -0.139259 2 C pz
9 -0.130941 1 C pz 102 0.131214 4 C px
34 -0.125358 2 C pz 176 0.124861 10 H s
136 0.104951 6 H s 103 -0.104237 4 C py
Vector 14 Occ=1.000000D+00 E=-5.423420D-01
MO Center= 9.1D-02, -8.2D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.173656 4 C px 75 -0.157094 3 Cl py
136 0.142629 6 H s 126 -0.138409 5 H s
64 -0.129790 3 Cl s 98 0.122124 4 C px
63 -0.105020 3 Cl s 66 0.103772 3 Cl py
135 0.104206 6 H s 103 0.101206 4 C py
Vector 15 Occ=1.000000D+00 E=-5.126288D-01
MO Center= -5.4D-01, -6.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.178137 4 C py 8 -0.155620 1 C py
166 0.156336 9 H s 74 0.153036 3 Cl px
36 0.139749 2 C px 37 -0.134488 2 C py
126 -0.129983 5 H s 7 -0.121974 1 C px
99 0.121886 4 C py 165 0.112426 9 H s
Vector 16 Occ=1.000000D+00 E=-4.575027D-01
MO Center= -8.3D-01, -5.1D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.198383 1 C pz 156 0.190018 8 H s
36 0.168441 2 C px 7 -0.155793 1 C px
13 0.147250 1 C pz 155 0.140066 8 H s
5 0.135926 1 C pz 40 0.131121 2 C px
43 0.113318 2 C s 76 -0.112059 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.452020D-01
MO Center= -8.7D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211738 1 C py 146 0.202082 7 H s
12 0.169221 1 C py 145 0.151153 7 H s
4 0.145514 1 C py 37 -0.137445 2 C py
102 -0.127071 4 C px 103 0.112970 4 C py
136 -0.111793 6 H s 76 0.105376 3 Cl pz
Vector 18 Occ=1.000000D+00 E=-4.316812D-01
MO Center= -1.7D-01, -2.9D-02, -5.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.287360 3 Cl py 76 0.201226 3 Cl pz
66 -0.183884 3 Cl py 64 0.142355 3 Cl s
78 0.138379 3 Cl py 72 0.137341 3 Cl py
166 -0.133725 9 H s 67 -0.129148 3 Cl pz
9 0.126257 1 C pz 38 -0.120182 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.629646D-01
MO Center= 4.7D-01, 8.2D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.472375 3 Cl px 77 0.328906 3 Cl px
65 -0.290453 3 Cl px 75 -0.233098 3 Cl py
71 0.221060 3 Cl px 78 -0.172206 3 Cl py
66 0.143126 3 Cl py 72 -0.109308 3 Cl py
138 0.093798 6 H s 43 -0.092071 2 C s
Vector 20 Occ=1.000000D+00 E=-3.601419D-01
MO Center= 5.2D-01, 8.7D-01, 3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.428994 3 Cl pz 79 0.299306 3 Cl pz
67 -0.263127 3 Cl pz 75 -0.253887 3 Cl py
43 -0.207211 2 C s 74 -0.203364 3 Cl px
73 0.200430 3 Cl pz 78 -0.172687 3 Cl py
66 0.155955 3 Cl py 77 -0.139028 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.838204D-01
MO Center= 4.6D-01, -1.3D+00, -8.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.385476 4 C pz 104 0.355813 4 C pz
100 0.234270 4 C pz 106 -0.174603 4 C px
102 -0.147435 4 C px 177 0.144973 10 H s
176 0.140641 10 H s 75 0.124178 3 Cl py
105 0.120941 4 C s 43 -0.110542 2 C s
Vector 22 Occ=0.000000D+00 E=-4.152257D-03
MO Center= -8.4D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.277458 1 C s 109 4.108338 4 C s
43 -3.587437 2 C s 178 -1.781819 10 H s
128 -1.693334 5 H s 168 -1.288754 9 H s
46 -1.253843 2 C pz 80 0.922059 3 Cl s
44 0.902341 2 C px 148 -0.857203 7 H s
Vector 23 Occ=0.000000D+00 E= 1.499538D-02
MO Center= -2.5D-01, -1.2D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.601233 2 C s 109 -3.769378 4 C s
178 -3.520912 10 H s 128 2.592027 5 H s
14 -2.381463 1 C s 80 -1.427055 3 Cl s
158 1.169065 8 H s 148 -1.158860 7 H s
138 0.846365 6 H s 46 -0.724419 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.642661D-02
MO Center= -2.5D-01, -9.6D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.981806 1 C s 109 -2.907804 4 C s
138 2.776757 6 H s 43 -2.296406 2 C s
178 2.170077 10 H s 148 -1.893020 7 H s
168 -1.666451 9 H s 46 1.210503 2 C pz
158 -1.182546 8 H s 110 -0.988801 4 C px
Vector 25 Occ=0.000000D+00 E= 2.520860D-02
MO Center= -6.4D-01, -1.1D+00, 6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.633419 6 H s 128 -2.871932 5 H s
43 2.698762 2 C s 158 2.558162 8 H s
14 -2.240192 1 C s 168 -1.981883 9 H s
110 -1.908502 4 C px 148 1.614797 7 H s
109 -1.529335 4 C s 111 -1.203827 4 C py
Vector 26 Occ=0.000000D+00 E= 4.170257D-02
MO Center= -5.4D-01, 3.5D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.079213 2 C s 80 -4.926777 3 Cl s
158 -3.205566 8 H s 14 -3.027405 1 C s
109 -2.941187 4 C s 168 1.958631 9 H s
46 1.897721 2 C pz 148 1.865104 7 H s
82 1.519646 3 Cl py 138 1.509211 6 H s
Vector 27 Occ=0.000000D+00 E= 4.652659D-02
MO Center= -1.1D+00, -1.0D+00, -8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.935995 4 C s 128 -5.231455 5 H s
43 -4.774627 2 C s 168 4.725439 9 H s
148 -4.499594 7 H s 138 3.905266 6 H s
110 -3.440373 4 C px 16 2.350057 1 C py
45 1.687397 2 C py 112 -1.288280 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.710530D-02
MO Center= 5.9D-02, 4.2D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.708146 2 C s 109 -5.425758 4 C s
14 -3.476787 1 C s 158 -2.845730 8 H s
148 2.333401 7 H s 80 2.187371 3 Cl s
178 -2.095160 10 H s 45 -2.066826 2 C py
138 1.725016 6 H s 111 -1.419046 4 C py
Vector 29 Occ=0.000000D+00 E= 7.211103D-02
MO Center= -6.1D-01, -5.2D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.897156 2 C s 109 -11.553022 4 C s
14 -10.408342 1 C s 46 4.436777 2 C pz
15 -4.259455 1 C px 111 -3.572614 4 C py
178 3.526992 10 H s 45 -3.154845 2 C py
44 -2.410781 2 C px 168 -2.335027 9 H s
Vector 30 Occ=0.000000D+00 E= 8.698461D-02
MO Center= -3.1D-01, -5.3D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.072712 4 C s 43 7.447839 2 C s
45 -4.182123 2 C py 111 -3.237884 4 C py
158 2.495820 8 H s 14 -1.955715 1 C s
17 -1.881283 1 C pz 16 1.821164 1 C py
128 -1.665539 5 H s 80 1.500625 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.340974D-02
MO Center= -3.9D-01, -5.3D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.412148 2 C py 16 -1.985026 1 C py
80 -1.855189 3 Cl s 43 1.773128 2 C s
17 -1.442158 1 C pz 168 -1.363973 9 H s
158 1.094472 8 H s 111 -1.078179 4 C py
112 0.998599 4 C pz 44 0.855893 2 C px
Vector 32 Occ=0.000000D+00 E= 1.077284D-01
MO Center= 2.3D-01, 3.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.402572 2 C s 14 -15.698987 1 C s
109 -11.545797 4 C s 15 -5.141777 1 C px
80 -4.366512 3 Cl s 44 -4.325228 2 C px
110 2.957980 4 C px 45 -2.701255 2 C py
128 2.687149 5 H s 82 2.334185 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.148030D-01
MO Center= 2.4D-01, -6.0D-02, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.052845 4 C s 14 -10.546201 1 C s
44 -7.767704 2 C px 111 5.094821 4 C py
15 -4.631832 1 C px 43 -4.652904 2 C s
45 4.442363 2 C py 168 -3.537902 9 H s
128 3.243194 5 H s 46 -1.957151 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.205283D-01
MO Center= 4.0D-01, -2.5D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.472094 1 C s 44 7.734475 2 C px
109 -6.987556 4 C s 45 -3.226241 2 C py
158 -2.714320 8 H s 43 -2.556287 2 C s
46 -2.329675 2 C pz 111 -2.339359 4 C py
110 -2.191644 4 C px 112 1.975903 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.252960D-01
MO Center= 1.7D-03, 2.3D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.524357 1 C s 109 -11.907908 4 C s
44 7.927906 2 C px 46 5.951099 2 C pz
111 -4.708989 4 C py 15 4.252536 1 C px
17 -4.203311 1 C pz 80 -4.079848 3 Cl s
158 3.593934 8 H s 43 3.493917 2 C s
Vector 36 Occ=0.000000D+00 E= 1.314683D-01
MO Center= -1.2D+00, -1.1D+00, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.073253 1 C s 109 4.731763 4 C s
46 -3.698076 2 C pz 158 -3.413081 8 H s
168 -3.056454 9 H s 178 -2.689497 10 H s
43 2.628853 2 C s 128 -1.886119 5 H s
16 -1.778947 1 C py 138 -1.658435 6 H s
Vector 37 Occ=0.000000D+00 E= 1.320732D-01
MO Center= 7.5D-02, 4.0D-03, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.280406 2 C s 80 -11.172934 3 Cl s
45 6.493105 2 C py 46 5.460695 2 C pz
83 3.127463 3 Cl pz 44 2.870453 2 C px
14 -2.268679 1 C s 17 -2.126694 1 C pz
112 -1.817884 4 C pz 16 -1.786039 1 C py
Vector 38 Occ=0.000000D+00 E= 1.479447D-01
MO Center= -6.1D-01, 2.0D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.248324 2 C s 148 -4.328849 7 H s
109 -4.070420 4 C s 16 3.159311 1 C py
138 2.367155 6 H s 168 2.309255 9 H s
178 -2.149842 10 H s 45 1.991249 2 C py
46 -1.817301 2 C pz 128 1.599469 5 H s
Vector 39 Occ=0.000000D+00 E= 1.521255D-01
MO Center= -6.4D-01, -2.1D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.217767 2 C s 14 23.801981 1 C s
178 6.539968 10 H s 15 4.086509 1 C px
158 -3.416264 8 H s 44 3.231975 2 C px
46 2.381890 2 C pz 80 1.973738 3 Cl s
148 -1.532261 7 H s 138 -1.151742 6 H s
Vector 40 Occ=0.000000D+00 E= 1.552745D-01
MO Center= 4.2D-01, -7.3D-01, 9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.182564 6 H s 14 5.304617 1 C s
110 -4.798638 4 C px 168 -4.412896 9 H s
17 -4.382793 1 C pz 109 -4.368353 4 C s
148 -3.802613 7 H s 44 3.226971 2 C px
80 -3.089162 3 Cl s 111 2.731912 4 C py
Vector 41 Occ=0.000000D+00 E= 1.598454D-01
MO Center= -1.6D-01, -4.1D-01, 6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.390240 4 C s 14 -14.253211 1 C s
43 -13.752631 2 C s 44 -6.594177 2 C px
15 -5.627951 1 C px 110 -5.191437 4 C px
148 -4.954507 7 H s 80 4.542927 3 Cl s
111 3.938083 4 C py 178 3.544403 10 H s
Vector 42 Occ=0.000000D+00 E= 1.673729D-01
MO Center= 9.1D-01, -1.2D+00, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.941108 2 C s 14 -14.617308 1 C s
109 -11.970291 4 C s 138 8.409739 6 H s
128 -8.182775 5 H s 111 -7.333203 4 C py
110 -6.136537 4 C px 80 -4.512984 3 Cl s
46 3.757479 2 C pz 15 -2.611475 1 C px
Vector 43 Occ=0.000000D+00 E= 1.822049D-01
MO Center= -5.7D-01, -1.4D+00, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.841202 2 C s 109 -9.757792 4 C s
110 4.914593 4 C px 158 -4.827876 8 H s
128 4.438557 5 H s 80 -4.279222 3 Cl s
148 4.131243 7 H s 17 2.941899 1 C pz
138 -2.913959 6 H s 45 -2.370340 2 C py
Vector 44 Occ=0.000000D+00 E= 1.897263D-01
MO Center= -9.0D-01, -4.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -22.838829 4 C s 43 20.867907 2 C s
14 -8.392329 1 C s 45 -7.487073 2 C py
168 -6.720804 9 H s 80 6.057297 3 Cl s
110 5.061921 4 C px 148 4.417725 7 H s
128 3.928565 5 H s 16 -3.873407 1 C py
Vector 45 Occ=0.000000D+00 E= 2.105937D-01
MO Center= -1.2D+00, -9.9D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.188433 2 C s 109 -10.798989 4 C s
14 -10.214580 1 C s 80 -6.646809 3 Cl s
15 -3.428699 1 C px 105 -3.088638 4 C s
158 -2.508887 8 H s 127 2.362936 5 H s
44 -2.313476 2 C px 46 2.174777 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.246143D-01
MO Center= -4.9D-01, -4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.617601 2 C s 109 -29.526604 4 C s
14 -24.290490 1 C s 46 9.902920 2 C pz
80 -9.075004 3 Cl s 45 -6.436020 2 C py
44 -5.468691 2 C px 15 -5.101970 1 C px
178 4.753732 10 H s 110 4.257129 4 C px
Vector 47 Occ=0.000000D+00 E= 2.425205D-01
MO Center= -2.9D-01, -2.0D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.724983 3 Cl s 109 -11.309835 4 C s
45 -8.214965 2 C py 14 6.574345 1 C s
43 -6.240727 2 C s 111 -4.271944 4 C py
46 -4.219247 2 C pz 105 4.053224 4 C s
82 -3.647012 3 Cl py 16 -3.090189 1 C py
Vector 48 Occ=0.000000D+00 E= 2.543441D-01
MO Center= -2.8D-01, -2.9D-01, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.866274 2 C s 14 -12.413171 1 C s
80 -10.368746 3 Cl s 177 -3.674752 10 H s
15 -3.369585 1 C px 44 -3.320911 2 C px
110 3.273834 4 C px 138 -3.058679 6 H s
82 2.665192 3 Cl py 128 2.548165 5 H s
Vector 49 Occ=0.000000D+00 E= 2.716130D-01
MO Center= 8.5D-02, -7.5D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.201451 2 C s 14 -12.688909 1 C s
109 -7.065962 4 C s 110 -6.059772 4 C px
44 4.907279 2 C px 111 -4.746406 4 C py
80 -4.614655 3 Cl s 138 4.502545 6 H s
128 -4.354773 5 H s 10 -3.961408 1 C s
Vector 50 Occ=0.000000D+00 E= 2.949069D-01
MO Center= -3.6D-01, -4.5D-01, -3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.564751 1 C s 43 -14.289961 2 C s
39 -6.638275 2 C s 10 4.802811 1 C s
15 4.168909 1 C px 105 3.996518 4 C s
45 -3.890422 2 C py 109 -3.568330 4 C s
157 -3.437984 8 H s 178 3.257643 10 H s
Vector 51 Occ=0.000000D+00 E= 3.078534D-01
MO Center= -6.3D-01, -7.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.717212 2 C s 14 12.007224 1 C s
109 11.132485 4 C s 10 7.854756 1 C s
110 -6.840719 4 C px 45 4.297651 2 C py
147 -4.302210 7 H s 127 -4.093470 5 H s
138 4.107569 6 H s 148 -3.361183 7 H s
Vector 52 Occ=0.000000D+00 E= 3.381895D-01
MO Center= -4.0D-01, -3.7D-01, -6.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.870995 2 C s 109 -26.737006 4 C s
80 -17.039981 3 Cl s 177 -6.536085 10 H s
110 5.122791 4 C px 39 4.885300 2 C s
157 -4.832853 8 H s 46 4.703348 2 C pz
105 -3.943836 4 C s 111 -3.862134 4 C py
Vector 53 Occ=0.000000D+00 E= 4.155668D-01
MO Center= -6.9D-01, 5.7D-02, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.328364 1 C s 43 -5.620705 2 C s
105 -4.506465 4 C s 6 -2.645852 1 C s
80 2.521277 3 Cl s 167 -2.369121 9 H s
16 -2.153621 1 C py 109 1.953943 4 C s
168 -1.777558 9 H s 39 1.706420 2 C s
Vector 54 Occ=0.000000D+00 E= 4.256067D-01
MO Center= -1.5D-01, 5.1D-01, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.104911 2 C s 14 -7.819340 1 C s
109 -7.527523 4 C s 64 3.919600 3 Cl s
39 -3.382561 2 C s 80 -3.040583 3 Cl s
10 -2.535797 1 C s 157 1.695859 8 H s
78 -1.649254 3 Cl py 82 1.646175 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.359209D-01
MO Center= -2.5D-01, -2.4D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.795965 2 C s 109 -13.217878 4 C s
105 -7.777397 4 C s 80 -5.556943 3 Cl s
46 5.065220 2 C pz 14 -4.961331 1 C s
45 -3.876076 2 C py 101 2.852244 4 C s
10 -2.712116 1 C s 157 -2.592818 8 H s
Vector 56 Occ=0.000000D+00 E= 4.367485D-01
MO Center= 1.2D-01, -4.0D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.248419 1 C s 43 -5.956319 2 C s
128 -5.074151 5 H s 110 -4.495281 4 C px
111 -4.472655 4 C py 44 4.399072 2 C px
105 3.619047 4 C s 10 -3.416640 1 C s
138 3.255858 6 H s 127 -2.708354 5 H s
Vector 57 Occ=0.000000D+00 E= 4.701954D-01
MO Center= -1.6D-01, 2.0D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.825007 1 C s 109 3.994654 4 C s
46 -2.724808 2 C pz 14 2.488880 1 C s
39 -2.367802 2 C s 158 -1.996564 8 H s
17 1.915149 1 C pz 43 1.724506 2 C s
178 -1.691134 10 H s 177 -1.673302 10 H s
Vector 58 Occ=0.000000D+00 E= 4.879121D-01
MO Center= 3.5D-01, 5.7D-02, 5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.928021 2 C s 14 -12.812533 1 C s
105 -7.094673 4 C s 80 -6.376176 3 Cl s
39 5.208768 2 C s 10 -4.484362 1 C s
44 -3.903723 2 C px 46 2.433188 2 C pz
101 2.190182 4 C s 15 -2.146912 1 C px
Vector 59 Occ=0.000000D+00 E= 4.907416D-01
MO Center= 2.1D-01, -4.5D-02, 3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.637784 4 C s 43 16.205440 2 C s
45 -3.758134 2 C py 10 -3.506432 1 C s
80 -3.119896 3 Cl s 14 -2.889195 1 C s
39 2.780433 2 C s 46 2.256548 2 C pz
128 1.930482 5 H s 127 1.793766 5 H s
Vector 60 Occ=0.000000D+00 E= 4.989200D-01
MO Center= 1.7D-01, -1.1D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.017742 4 C s 39 3.833061 2 C s
105 3.115779 4 C s 138 3.055610 6 H s
10 -2.744340 1 C s 46 -2.093679 2 C pz
110 -1.912960 4 C px 137 1.863857 6 H s
14 -1.599369 1 C s 101 -1.519145 4 C s
Vector 61 Occ=0.000000D+00 E= 5.100106D-01
MO Center= -2.0D-01, -1.9D-01, -8.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.990086 2 C s 10 11.631779 1 C s
14 -11.024563 1 C s 43 9.192028 2 C s
105 5.727891 4 C s 35 3.310816 2 C s
6 -3.218868 1 C s 44 -2.999707 2 C px
46 2.463895 2 C pz 40 2.143815 2 C px
Vector 62 Occ=0.000000D+00 E= 5.144396D-01
MO Center= -1.6D-01, 7.9D-02, 2.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.754069 4 C s 43 -7.464605 2 C s
46 -5.786896 2 C pz 39 4.504841 2 C s
10 4.266646 1 C s 80 3.218740 3 Cl s
14 -2.697860 1 C s 17 2.697173 1 C pz
178 -2.087757 10 H s 111 1.960918 4 C py
Vector 63 Occ=0.000000D+00 E= 5.234682D-01
MO Center= 2.9D-01, -1.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.637120 1 C s 43 -4.538094 2 C s
109 4.447311 4 C s 44 3.927901 2 C px
10 -2.909160 1 C s 178 -2.712678 10 H s
46 -2.692220 2 C pz 41 2.468895 2 C py
105 2.268658 4 C s 177 -2.226187 10 H s
Vector 64 Occ=0.000000D+00 E= 5.528724D-01
MO Center= 2.8D-02, -9.6D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.576443 2 C s 14 -10.778629 1 C s
105 -9.481052 4 C s 80 -3.922965 3 Cl s
109 -3.626181 4 C s 15 -3.337529 1 C px
101 3.188927 4 C s 10 -2.927562 1 C s
64 -2.522704 3 Cl s 137 2.268717 6 H s
Vector 65 Occ=0.000000D+00 E= 5.574594D-01
MO Center= -3.1D-02, -9.1D-03, -5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.205463 2 C s 43 8.122422 2 C s
80 -6.079402 3 Cl s 177 -2.995103 10 H s
35 -2.583340 2 C s 109 -2.528332 4 C s
105 -2.444666 4 C s 158 -2.092633 8 H s
64 1.977288 3 Cl s 12 1.940700 1 C py
Vector 66 Occ=0.000000D+00 E= 5.673316D-01
MO Center= -2.1D-01, -6.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.607875 2 C s 109 -9.041096 4 C s
10 -8.057828 1 C s 14 -4.856238 1 C s
64 -4.019783 3 Cl s 45 -2.977733 2 C py
6 2.825954 1 C s 105 2.479284 4 C s
44 -2.340483 2 C px 110 2.325602 4 C px
Vector 67 Occ=0.000000D+00 E= 5.767359D-01
MO Center= -5.0D-01, -6.9D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.582273 2 C s 80 -4.723020 3 Cl s
43 2.592154 2 C s 148 -2.554633 7 H s
16 2.293963 1 C py 46 2.202896 2 C pz
110 -2.213505 4 C px 14 1.841774 1 C s
157 -1.834516 8 H s 13 1.746930 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.879966D-01
MO Center= -6.7D-01, -2.5D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.914527 2 C s 10 -7.519906 1 C s
109 2.758258 4 C s 177 -2.734209 10 H s
157 2.577927 8 H s 6 2.427673 1 C s
105 -2.318304 4 C s 35 -2.291788 2 C s
147 1.878031 7 H s 12 -1.643217 1 C py
Vector 69 Occ=0.000000D+00 E= 5.970065D-01
MO Center= -9.9D-01, -9.4D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.488988 2 C s 109 -5.521767 4 C s
105 -5.260327 4 C s 167 -3.081780 9 H s
168 3.094642 9 H s 14 -2.724081 1 C s
10 2.688757 1 C s 111 -2.679568 4 C py
11 -2.366160 1 C px 13 -2.362770 1 C pz
Vector 70 Occ=0.000000D+00 E= 6.012866D-01
MO Center= -8.6D-01, -2.8D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.427067 2 C s 44 3.121644 2 C px
11 -2.668713 1 C px 147 -2.538713 7 H s
10 -2.339086 1 C s 12 2.314056 1 C py
40 -2.305586 2 C px 178 -2.225095 10 H s
43 -2.178015 2 C s 105 2.179858 4 C s
Vector 71 Occ=0.000000D+00 E= 6.133617D-01
MO Center= -1.8D-01, -7.2D-01, -3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.513741 2 C s 43 5.453231 2 C s
10 -5.202427 1 C s 105 -4.485824 4 C s
14 -4.333084 1 C s 80 -4.200812 3 Cl s
35 -2.631916 2 C s 177 -2.480488 10 H s
167 2.435351 9 H s 137 2.371926 6 H s
Vector 72 Occ=0.000000D+00 E= 6.232849D-01
MO Center= 6.1D-02, -2.6D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.333519 2 C s 64 -3.372019 3 Cl s
14 -2.753450 1 C s 177 -2.284870 10 H s
42 -1.982790 2 C pz 80 1.752065 3 Cl s
10 1.710038 1 C s 43 1.665675 2 C s
147 -1.588928 7 H s 105 -1.404226 4 C s
Vector 73 Occ=0.000000D+00 E= 6.294494D-01
MO Center= 2.1D-01, -6.7D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.994887 2 C s 39 8.175594 2 C s
109 -7.583020 4 C s 14 -7.292604 1 C s
64 -7.082887 3 Cl s 177 -4.360749 10 H s
10 -3.326715 1 C s 107 -2.919627 4 C py
127 -2.751432 5 H s 63 2.491907 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.453155D-01
MO Center= -5.3D-02, -1.0D+00, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.648143 2 C s 109 -12.741547 4 C s
39 10.414671 2 C s 14 -6.242491 1 C s
110 5.207895 4 C px 64 -4.478815 3 Cl s
105 -4.097355 4 C s 137 -4.084717 6 H s
127 3.925590 5 H s 106 3.700626 4 C px
Vector 75 Occ=0.000000D+00 E= 6.756751D-01
MO Center= -2.8D-01, -5.1D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.127806 1 C s 109 -7.451675 4 C s
105 6.164723 4 C s 64 -5.805829 3 Cl s
80 5.525957 3 Cl s 43 -5.170200 2 C s
39 -3.910417 2 C s 45 -3.718981 2 C py
10 3.603326 1 C s 157 -3.051359 8 H s
Vector 76 Occ=0.000000D+00 E= 6.948976D-01
MO Center= -6.4D-01, -3.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -9.843353 4 C s 39 9.554383 2 C s
14 9.259277 1 C s 80 -7.488225 3 Cl s
10 6.008416 1 C s 157 -4.527611 8 H s
43 3.867810 2 C s 147 -3.864273 7 H s
41 -3.553106 2 C py 45 3.329443 2 C py
Vector 77 Occ=0.000000D+00 E= 7.343352D-01
MO Center= -3.0D-01, -4.4D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.804127 2 C s 39 -17.105234 2 C s
109 -15.954318 4 C s 10 8.588759 1 C s
14 -8.516687 1 C s 80 -7.939256 3 Cl s
35 5.088584 2 C s 105 4.575324 4 C s
177 -3.632740 10 H s 58 3.179142 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.429683D-01
MO Center= -2.8D-02, -3.1D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.568098 1 C s 43 -6.586080 2 C s
80 4.678375 3 Cl s 14 -4.648401 1 C s
109 4.646356 4 C s 64 -4.474208 3 Cl s
40 3.864052 2 C px 105 -3.293211 4 C s
11 2.683045 1 C px 110 -2.294165 4 C px
Vector 79 Occ=0.000000D+00 E= 7.840239D-01
MO Center= 6.3D-03, -1.8D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.972858 2 C s 105 -3.204656 4 C s
43 -3.089974 2 C s 109 2.588642 4 C s
107 -2.510232 4 C py 12 1.910896 1 C py
106 -1.918718 4 C px 40 1.703690 2 C px
126 -1.629482 5 H s 111 1.580044 4 C py
Vector 80 Occ=0.000000D+00 E= 8.060572D-01
MO Center= -4.3D-01, 9.6D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.642181 2 C s 14 -11.749573 1 C s
39 -10.770045 2 C s 10 8.922293 1 C s
80 -4.143859 3 Cl s 11 3.030106 1 C px
35 2.769793 2 C s 15 -2.555243 1 C px
64 2.557849 3 Cl s 40 2.395318 2 C px
Vector 81 Occ=0.000000D+00 E= 8.593850D-01
MO Center= -3.5D-01, -5.2D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.771289 2 C s 109 -6.588850 4 C s
39 -5.797054 2 C s 64 3.950179 3 Cl s
105 3.791452 4 C s 80 -2.730924 3 Cl s
14 -2.667264 1 C s 42 -1.774618 2 C pz
35 1.655644 2 C s 40 -1.598120 2 C px
Vector 82 Occ=0.000000D+00 E= 8.828112D-01
MO Center= -1.3D-01, -6.6D-02, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.090354 2 C s 64 7.108494 3 Cl s
39 -6.027433 2 C s 80 -3.676538 3 Cl s
109 -3.239679 4 C s 63 -2.607121 3 Cl s
14 -1.985765 1 C s 35 1.660530 2 C s
90 -1.586539 3 Cl dxx 78 -1.570876 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.084274D-01
MO Center= -2.2D-01, -5.2D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.530935 2 C s 64 -3.170266 3 Cl s
109 -2.853414 4 C s 41 1.957530 2 C py
105 1.816650 4 C s 110 1.736148 4 C px
42 -1.486159 2 C pz 106 -1.434245 4 C px
176 -1.223104 10 H s 40 1.164797 2 C px
Vector 84 Occ=0.000000D+00 E= 9.505959D-01
MO Center= -1.4D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.987866 2 C s 40 -2.547274 2 C px
106 2.316876 4 C px 109 -2.244549 4 C s
107 1.811925 4 C py 136 -1.606953 6 H s
80 -1.262660 3 Cl s 42 -1.203494 2 C pz
10 -1.179252 1 C s 12 -1.131482 1 C py
Vector 85 Occ=0.000000D+00 E= 9.819787D-01
MO Center= -1.0D-01, -8.1D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.173511 2 C s 10 -3.271215 1 C s
64 -2.904844 3 Cl s 109 -2.911051 4 C s
14 1.618182 1 C s 41 -1.600817 2 C py
42 1.546028 2 C pz 58 -1.309061 2 C dzz
11 -1.257943 1 C px 101 -1.252540 4 C s
Vector 86 Occ=0.000000D+00 E= 1.000370D+00
MO Center= -1.8D-01, -1.1D+00, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.684041 2 C s 109 -3.722367 4 C s
80 -2.347654 3 Cl s 40 -1.943961 2 C px
46 1.766327 2 C pz 111 -1.399683 4 C py
10 -1.389005 1 C s 11 -1.392281 1 C px
146 -0.897265 7 H s 128 -0.877257 5 H s
Vector 87 Occ=0.000000D+00 E= 1.041443D+00
MO Center= -3.4D-01, -3.7D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.014008 1 C s 64 -3.029904 3 Cl s
43 -2.753366 2 C s 6 -2.227247 1 C s
105 1.645597 4 C s 42 1.629347 2 C pz
40 -1.521330 2 C px 29 -1.373525 1 C dzz
39 -1.316079 2 C s 109 1.318098 4 C s
Vector 88 Occ=0.000000D+00 E= 1.063335D+00
MO Center= 3.2D-02, -9.4D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.892579 2 C s 64 -4.932862 3 Cl s
42 4.284228 2 C pz 43 2.230885 2 C s
35 -1.995530 2 C s 109 -1.938294 4 C s
13 -1.763679 1 C pz 10 -1.654839 1 C s
176 1.642537 10 H s 128 1.634087 5 H s
Vector 89 Occ=0.000000D+00 E= 1.096520D+00
MO Center= -7.7D-01, -3.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.886694 2 C s 105 -5.378540 4 C s
109 -4.702356 4 C s 14 -3.406169 1 C s
80 -2.673433 3 Cl s 46 2.653225 2 C pz
39 2.039814 2 C s 12 -1.931103 1 C py
101 1.859207 4 C s 106 1.517185 4 C px
Vector 90 Occ=0.000000D+00 E= 1.124133D+00
MO Center= -3.3D-01, -8.7D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.944549 1 C s 43 -4.438858 2 C s
64 3.742157 3 Cl s 40 -2.245750 2 C px
44 2.050353 2 C px 63 -1.290246 3 Cl s
80 -1.271393 3 Cl s 15 1.225024 1 C px
177 1.116736 10 H s 123 -1.111145 4 C dyz
Vector 91 Occ=0.000000D+00 E= 1.151025D+00
MO Center= -4.8D-01, -5.5D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.022262 2 C py 43 4.997449 2 C s
105 4.054371 4 C s 109 -3.972174 4 C s
42 -3.789276 2 C pz 39 -3.265740 2 C s
12 -2.391805 1 C py 13 2.052872 1 C pz
64 -1.909793 3 Cl s 107 1.802132 4 C py
Vector 92 Occ=0.000000D+00 E= 1.168609D+00
MO Center= -7.7D-01, -6.2D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.198478 4 C s 13 3.433812 1 C pz
39 -3.367396 2 C s 101 -2.763771 4 C s
42 -2.276253 2 C pz 119 -2.149238 4 C dxx
156 -1.840512 8 H s 41 -1.782197 2 C py
10 1.733727 1 C s 124 -1.698507 4 C dzz
Vector 93 Occ=0.000000D+00 E= 1.190641D+00
MO Center= -1.0D+00, -3.2D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.039349 2 C s 39 7.338334 2 C s
10 -6.526237 1 C s 105 -5.097759 4 C s
109 -4.730970 4 C s 14 -4.340825 1 C s
64 -3.990637 3 Cl s 80 -3.068133 3 Cl s
46 2.891049 2 C pz 6 2.786583 1 C s
Vector 94 Occ=0.000000D+00 E= 1.224463D+00
MO Center= -6.8D-01, -6.4D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.690739 1 C s 105 -2.919545 4 C s
41 -2.816423 2 C py 12 2.299153 1 C py
109 2.099685 4 C s 6 -1.574867 1 C s
29 -1.546852 1 C dzz 43 -1.544346 2 C s
14 1.436529 1 C s 42 -1.387678 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.255085D+00
MO Center= -3.2D-01, -6.3D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.947416 2 C s 105 -8.436258 4 C s
10 4.970835 1 C s 101 4.522462 4 C s
109 -4.531840 4 C s 14 -3.966959 1 C s
124 3.216367 4 C dzz 119 2.931263 4 C dxx
64 -2.624475 3 Cl s 122 2.557253 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.264473D+00
MO Center= -2.0D-01, -7.7D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.852207 2 C s 105 -4.298772 4 C s
14 -3.803873 1 C s 107 -2.628097 4 C py
109 -2.579391 4 C s 176 -2.212563 10 H s
46 2.200532 2 C pz 58 1.712123 2 C dzz
42 -1.677586 2 C pz 64 1.561051 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.290528D+00
MO Center= -7.2D-01, -7.0D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.732765 2 C s 10 -10.181739 1 C s
109 -7.580702 4 C s 14 -5.474455 1 C s
39 4.203466 2 C s 11 -4.139777 1 C px
105 -4.113118 4 C s 80 -3.904517 3 Cl s
27 2.847521 1 C dyy 6 2.773509 1 C s
Vector 98 Occ=0.000000D+00 E= 1.302177D+00
MO Center= -3.1D-01, -7.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.977671 2 C s 43 -3.490341 2 C s
109 3.241198 4 C s 105 -3.203812 4 C s
10 3.072320 1 C s 40 2.765247 2 C px
64 -2.564882 3 Cl s 110 -2.371627 4 C px
11 2.267757 1 C px 107 -2.104815 4 C py
Vector 99 Occ=0.000000D+00 E= 1.324161D+00
MO Center= -6.0D-01, -6.7D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.550254 4 C s 39 -8.040950 2 C s
109 -7.000836 4 C s 41 4.360878 2 C py
10 -4.166482 1 C s 107 3.271705 4 C py
45 -2.652909 2 C py 106 -2.465734 4 C px
43 2.222410 2 C s 40 -2.156551 2 C px
Vector 100 Occ=0.000000D+00 E= 1.357124D+00
MO Center= -6.1D-01, -5.2D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.932633 2 C px 39 -3.947081 2 C s
6 2.615313 1 C s 24 2.377322 1 C dxx
44 -2.173777 2 C px 14 -1.964825 1 C s
58 1.878964 2 C dzz 27 1.656074 1 C dyy
127 -1.628998 5 H s 176 -1.634241 10 H s
Vector 101 Occ=0.000000D+00 E= 1.376653D+00
MO Center= -5.0D-01, -4.4D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.220914 2 C s 43 -4.309879 2 C s
64 -2.455577 3 Cl s 6 -2.345911 1 C s
24 -2.328716 1 C dxx 119 -2.334381 4 C dxx
146 2.171466 7 H s 58 -2.155532 2 C dzz
35 -2.009754 2 C s 27 -1.944757 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.399546D+00
MO Center= -4.8D-01, -6.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.714615 1 C s 10 -2.367821 1 C s
105 -2.212653 4 C s 11 2.068176 1 C px
35 -2.036777 2 C s 53 -2.044002 2 C dxx
101 1.880462 4 C s 106 1.752100 4 C px
123 -1.650854 4 C dyz 136 -1.641727 6 H s
Vector 103 Occ=0.000000D+00 E= 1.431940D+00
MO Center= -3.0D-01, -1.0D+00, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.010023 2 C s 10 5.550567 1 C s
43 -3.959109 2 C s 105 3.637624 4 C s
101 -3.446023 4 C s 122 -3.037472 4 C dyy
80 2.424290 3 Cl s 119 -2.328952 4 C dxx
56 2.245796 2 C dyy 120 2.244838 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.459791D+00
MO Center= -3.4D-01, -6.1D-01, -5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.844433 2 C s 6 -2.556342 1 C s
105 -2.494104 4 C s 24 -2.132858 1 C dxx
29 -2.076723 1 C dzz 57 1.929034 2 C dyz
56 -1.642371 2 C dyy 10 1.613797 1 C s
40 -1.610196 2 C px 35 -1.465400 2 C s
Vector 105 Occ=0.000000D+00 E= 1.470068D+00
MO Center= -3.5D-01, -4.8D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.926623 2 C s 39 7.616792 2 C s
10 -7.501051 1 C s 109 -4.529727 4 C s
29 3.533708 1 C dzz 6 3.362498 1 C s
177 -3.252550 10 H s 14 -3.222591 1 C s
80 -2.729592 3 Cl s 105 -2.601551 4 C s
Vector 106 Occ=0.000000D+00 E= 1.487898D+00
MO Center= -1.3D+00, -4.5D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.951698 8 H s 13 -2.816975 1 C pz
14 -2.736820 1 C s 10 2.537753 1 C s
29 -2.387596 1 C dzz 157 2.273779 8 H s
176 -2.163977 10 H s 164 -2.152363 8 H pz
9 -1.919478 1 C pz 146 -1.890912 7 H s
Vector 107 Occ=0.000000D+00 E= 1.505196D+00
MO Center= -2.2D-01, -1.0D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.635865 2 C s 43 -6.932841 2 C s
10 -5.956281 1 C s 35 -3.634980 2 C s
126 3.572375 5 H s 56 -3.079848 2 C dyy
58 -2.974894 2 C dzz 120 -2.809523 4 C dxy
11 -2.491304 1 C px 6 2.401613 1 C s
Vector 108 Occ=0.000000D+00 E= 1.521942D+00
MO Center= -1.2D-01, -9.2D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.189442 2 C s 14 -6.996316 1 C s
105 -5.844175 4 C s 10 4.958359 1 C s
39 3.048655 2 C s 6 -2.998124 1 C s
80 -2.438631 3 Cl s 166 2.442083 9 H s
27 -2.354591 1 C dyy 29 -2.131945 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.535972D+00
MO Center= -5.4D-01, -7.8D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.209999 1 C s 166 4.232002 9 H s
105 4.020237 4 C s 6 -3.412494 1 C s
25 -2.863473 1 C dxy 27 -2.717266 1 C dyy
29 -2.408556 1 C dzz 12 2.326199 1 C py
24 -2.324930 1 C dxx 28 -1.826540 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.561529D+00
MO Center= 5.4D-02, -7.0D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.884184 4 C s 109 -7.041814 4 C s
43 5.639550 2 C s 122 -4.086249 4 C dyy
39 -2.580744 2 C s 101 -2.587954 4 C s
176 -2.552780 10 H s 35 2.429122 2 C s
58 2.357176 2 C dzz 126 2.352487 5 H s
Vector 111 Occ=0.000000D+00 E= 1.596207D+00
MO Center= -5.8D-01, -4.9D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.895028 2 C s 109 -8.988992 4 C s
39 -8.349087 2 C s 10 6.430707 1 C s
35 5.178440 2 C s 80 -4.323186 3 Cl s
58 4.301618 2 C dzz 176 -4.235209 10 H s
14 -4.136708 1 C s 53 3.526091 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.618152D+00
MO Center= -4.3D-01, -5.2D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.475017 2 C s 10 -8.269773 1 C s
105 -3.576350 4 C s 56 -3.107175 2 C dyy
35 -2.554961 2 C s 58 -2.534211 2 C dzz
54 -2.309856 2 C dxy 25 -2.021860 1 C dxy
107 -1.855225 4 C py 53 -1.835809 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.639395D+00
MO Center= -1.2D+00, -3.4D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.802485 2 C s 14 8.441367 1 C s
105 -6.784329 4 C s 43 -5.391657 2 C s
35 -4.466612 2 C s 58 -3.661615 2 C dzz
56 -2.950659 2 C dyy 11 -2.897075 1 C px
55 2.883826 2 C dxz 53 -2.738641 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.693477D+00
MO Center= -7.9D-01, -8.1D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.537779 1 C s 14 5.153606 1 C s
10 -4.969593 1 C s 39 4.674822 2 C s
27 4.174051 1 C dyy 146 -3.996325 7 H s
109 -3.902787 4 C s 136 3.731633 6 H s
64 -3.088004 3 Cl s 119 -3.094137 4 C dxx
Vector 115 Occ=0.000000D+00 E= 1.768964D+00
MO Center= -1.1D-01, -6.8D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.322624 4 C s 126 -4.275988 5 H s
64 -3.951301 3 Cl s 39 3.765957 2 C s
136 -3.695415 6 H s 119 3.468658 4 C dxx
122 3.209243 4 C dyy 53 -3.146159 2 C dxx
120 2.938016 4 C dxy 55 -2.473751 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806195D+00
MO Center= 5.5D-01, 9.2D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.569445 3 Cl s 80 -6.642770 3 Cl s
39 -5.839586 2 C s 95 -4.963188 3 Cl dzz
90 -4.874383 3 Cl dxx 93 -4.863954 3 Cl dyy
43 3.503080 2 C s 35 2.470064 2 C s
58 1.862005 2 C dzz 63 -1.843953 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355424D+00
MO Center= 4.1D-01, 9.2D-01, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.141408 1 C s 74 1.928109 3 Cl px
39 1.881277 2 C s 71 -1.727164 3 Cl px
10 -1.253650 1 C s 77 -1.150609 3 Cl px
109 -0.963208 4 C s 44 0.820302 2 C px
65 0.673600 3 Cl px 35 -0.652404 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369486D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.805939 2 C s 109 -2.442021 4 C s
76 1.730160 3 Cl pz 73 -1.548520 3 Cl pz
75 -1.365597 3 Cl py 72 1.211473 3 Cl py
80 -1.077479 3 Cl s 79 -1.053067 3 Cl pz
39 -1.030250 2 C s 46 0.819711 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.448680D+00
MO Center= 5.0D-01, 8.9D-01, 4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.176539 2 C s 43 3.178745 2 C s
14 -2.143826 1 C s 10 -2.003992 1 C s
109 -1.666413 4 C s 105 -1.408385 4 C s
46 1.117013 2 C pz 85 0.917612 3 Cl dxy
6 0.757409 1 C s 64 -0.711229 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471911D+00
MO Center= 5.2D-01, 8.9D-01, 3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912290 2 C s 105 -2.329775 4 C s
80 -1.800274 3 Cl s 10 1.175054 1 C s
109 -1.101016 4 C s 41 -1.077207 2 C py
86 -0.938136 3 Cl dxz 39 0.926476 2 C s
46 0.911389 2 C pz 88 0.803310 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.509894D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.490090 2 C s 14 -2.075486 1 C s
80 -1.779829 3 Cl s 75 -1.623193 3 Cl py
42 -1.449309 2 C pz 72 1.163538 3 Cl py
76 -1.080283 3 Cl pz 86 1.030609 3 Cl dxz
45 0.917481 2 C py 10 -0.845123 1 C s
Vector 122 Occ=0.000000D+00 E= 2.538613D+00
MO Center= 9.2D-02, 7.1D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.369238 2 C px 156 -1.312654 8 H s
39 -1.238014 2 C s 10 1.183204 1 C s
14 -0.969805 1 C s 85 -0.949902 3 Cl dxy
88 0.901712 3 Cl dyz 80 0.852572 3 Cl s
86 -0.824752 3 Cl dxz 91 0.819468 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.588259D+00
MO Center= 5.2D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.238183 2 C s 105 -1.462183 4 C s
41 -1.105590 2 C py 64 -1.105635 3 Cl s
42 1.059220 2 C pz 95 1.060180 3 Cl dzz
56 -0.863130 2 C dyy 110 0.866170 4 C px
87 0.780728 3 Cl dyy 89 -0.780963 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.661898D+00
MO Center= -9.1D-01, -1.6D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.083808 2 C s 109 -3.465904 4 C s
39 -3.440993 2 C s 14 -2.906274 1 C s
146 -2.699694 7 H s 176 2.528004 10 H s
13 -1.857983 1 C pz 156 1.743352 8 H s
166 -1.564041 9 H s 136 -1.401714 6 H s
Vector 125 Occ=0.000000D+00 E= 2.736311D+00
MO Center= 2.0D-03, -7.1D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.225037 4 C s 43 -4.618353 2 C s
64 3.762342 3 Cl s 136 3.179100 6 H s
166 -2.620502 9 H s 101 -2.110551 4 C s
126 2.059139 5 H s 39 -1.762868 2 C s
45 1.472696 2 C py 119 -1.433484 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.745952D+00
MO Center= -1.0D-01, 4.0D-02, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.226857 3 Cl s 39 3.065347 2 C s
43 3.061577 2 C s 14 -2.155964 1 C s
166 -1.810186 9 H s 42 1.487283 2 C pz
126 -1.415490 5 H s 146 1.385362 7 H s
12 -1.280306 1 C py 176 1.244817 10 H s
Vector 127 Occ=0.000000D+00 E= 2.803965D+00
MO Center= -6.1D-04, -7.3D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.489652 3 Cl s 126 -3.620199 5 H s
101 2.277852 4 C s 136 -1.788764 6 H s
119 1.427481 4 C dxx 146 1.332819 7 H s
122 1.301740 4 C dyy 39 -1.222743 2 C s
133 -1.178157 5 H py 63 -1.161089 3 Cl s
Vector 128 Occ=0.000000D+00 E= 2.819108D+00
MO Center= 2.4D-01, -1.0D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.760783 2 C s 39 2.597778 2 C s
176 -2.379723 10 H s 10 -2.005227 1 C s
14 1.840350 1 C s 64 -1.653112 3 Cl s
156 1.579515 8 H s 104 -1.277270 4 C pz
41 1.207893 2 C py 100 1.003051 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.883197D+00
MO Center= 5.6D-02, -9.7D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.203536 6 H s 126 2.954163 5 H s
106 2.653962 4 C px 146 2.618641 7 H s
43 -2.250308 2 C s 110 -1.940230 4 C px
14 1.854205 1 C s 109 1.556463 4 C s
138 1.479675 6 H s 12 -1.436193 1 C py
Vector 130 Occ=0.000000D+00 E= 2.956805D+00
MO Center= -4.5D-01, -6.0D-01, -6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.638273 1 C s 43 -3.490615 2 C s
166 2.826356 9 H s 10 -2.186525 1 C s
176 2.180142 10 H s 136 2.051018 6 H s
109 1.499298 4 C s 126 1.502654 5 H s
101 -1.471025 4 C s 40 -1.266316 2 C px
Vector 131 Occ=0.000000D+00 E= 2.965038D+00
MO Center= -2.2D-01, -6.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.262199 10 H s 43 3.198522 2 C s
156 -2.916559 8 H s 14 -2.384979 1 C s
35 -1.616826 2 C s 101 1.529621 4 C s
136 -1.535088 6 H s 53 -1.367593 2 C dxx
6 1.268234 1 C s 122 1.149132 4 C dyy
Vector 132 Occ=0.000000D+00 E= 3.023748D+00
MO Center= -4.3D-01, -7.0D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.674782 8 H s 10 2.606700 1 C s
166 -1.870750 9 H s 14 -1.264069 1 C s
126 1.126128 5 H s 105 -1.107538 4 C s
6 1.063550 1 C s 43 0.993762 2 C s
146 -0.977680 7 H s 164 0.943596 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.140692D+00
MO Center= -4.0D-01, -7.4D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.282371 7 H s 136 1.648056 6 H s
105 -1.506635 4 C s 43 1.220179 2 C s
12 -1.200432 1 C py 80 -1.073860 3 Cl s
10 -1.034319 1 C s 25 0.720717 1 C dxy
120 0.717376 4 C dxy 123 0.706734 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.198443D+00
MO Center= -8.1D-01, -7.1D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.490927 2 C s 109 -1.862584 4 C s
146 -1.602289 7 H s 156 1.420951 8 H s
166 -1.342397 9 H s 10 1.308009 1 C s
13 -1.222318 1 C pz 39 -1.220118 2 C s
64 -1.056456 3 Cl s 26 0.875062 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.232116D+00
MO Center= -8.3D-01, -7.5D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.888865 4 C s 166 -1.799140 9 H s
28 1.105520 1 C dyz 156 1.067814 8 H s
43 -1.024801 2 C s 26 0.964335 1 C dxz
146 0.891265 7 H s 64 0.756033 3 Cl s
25 0.751906 1 C dxy 12 -0.741276 1 C py
Vector 136 Occ=0.000000D+00 E= 3.246054D+00
MO Center= -1.2D-01, -7.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.967399 5 H s 10 1.832102 1 C s
43 1.716707 2 C s 156 -1.492032 8 H s
166 -1.299333 9 H s 103 -1.013695 4 C py
176 0.969153 10 H s 177 -0.824794 10 H s
105 0.801452 4 C s 122 0.712621 4 C dyy
Vector 137 Occ=0.000000D+00 E= 3.304233D+00
MO Center= 1.8D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.924693 2 C s 10 -3.506460 1 C s
109 -3.423252 4 C s 14 -1.716735 1 C s
40 -1.670953 2 C px 120 1.671420 4 C dxy
105 1.430571 4 C s 176 1.265799 10 H s
127 1.164846 5 H s 6 0.972324 1 C s
Vector 138 Occ=0.000000D+00 E= 3.359687D+00
MO Center= 2.5D-01, -1.3D+00, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.507016 2 C s 42 -1.919282 2 C pz
14 -1.882970 1 C s 176 -1.461984 10 H s
105 -1.273689 4 C s 117 -1.207401 4 C dyz
121 -1.083013 4 C dxz 39 -1.063379 2 C s
177 -1.040821 10 H s 40 1.022303 2 C px
Vector 139 Occ=0.000000D+00 E= 3.405207D+00
MO Center= -2.6D-01, -6.3D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.193682 1 C s 43 -3.058424 2 C s
11 1.623600 1 C px 109 1.627259 4 C s
35 -1.409818 2 C s 40 1.385665 2 C px
105 -1.379582 4 C s 53 -1.326764 2 C dxx
64 -1.256128 3 Cl s 156 -1.239650 8 H s
Vector 140 Occ=0.000000D+00 E= 3.414824D+00
MO Center= 7.3D-02, -9.9D-01, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.656766 2 C s 105 -5.045676 4 C s
176 2.396630 10 H s 42 2.282271 2 C pz
107 -1.771744 4 C py 41 -1.454429 2 C py
120 1.461052 4 C dxy 101 1.409016 4 C s
106 1.399767 4 C px 6 -1.388373 1 C s
Vector 141 Occ=0.000000D+00 E= 3.460675D+00
MO Center= -1.2D-01, -5.2D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.086316 2 C py 10 2.032839 1 C s
43 -2.033659 2 C s 57 -1.770105 2 C dyz
136 1.721935 6 H s 109 1.689983 4 C s
39 -1.626468 2 C s 14 1.412490 1 C s
38 -1.369737 2 C pz 126 1.347118 5 H s
Vector 142 Occ=0.000000D+00 E= 3.481540D+00
MO Center= -8.7D-01, -3.9D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.704202 1 C s 11 3.050376 1 C px
40 2.906103 2 C px 39 -2.725562 2 C s
109 1.946316 4 C s 7 1.934579 1 C px
27 -1.904093 1 C dyy 105 -1.858135 4 C s
6 -1.718078 1 C s 146 1.585779 7 H s
Vector 143 Occ=0.000000D+00 E= 3.512106D+00
MO Center= -1.0D+00, -5.8D-01, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.791929 2 C py 43 -1.772094 2 C s
39 -1.613598 2 C s 105 1.599192 4 C s
28 1.376636 1 C dyz 25 -1.334556 1 C dxy
22 -1.066425 1 C dyz 14 0.901308 1 C s
19 0.904998 1 C dxy 26 -0.899860 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.549550D+00
MO Center= -1.0D+00, -4.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.730520 2 C s 39 -2.664536 2 C s
109 -2.403520 4 C s 10 1.695150 1 C s
41 1.611778 2 C py 42 -1.561046 2 C pz
12 -1.511165 1 C py 26 1.421282 1 C dxz
166 -1.318276 9 H s 9 -1.152584 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.561375D+00
MO Center= -8.0D-01, -3.6D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.397305 2 C s 13 2.071334 1 C pz
109 -2.021618 4 C s 40 -1.964253 2 C px
42 -1.822134 2 C pz 156 -1.603361 8 H s
80 -1.337631 3 Cl s 166 1.318393 9 H s
176 -1.231202 10 H s 136 -1.222462 6 H s
Vector 146 Occ=0.000000D+00 E= 3.607979D+00
MO Center= -1.9D-01, -6.0D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.851354 2 C s 109 -2.101807 4 C s
55 1.622419 2 C dxz 41 1.179036 2 C py
49 -1.076508 2 C dxz 102 -1.080034 4 C px
12 -1.016936 1 C py 58 0.980698 2 C dzz
9 0.973611 1 C pz 25 -0.896121 1 C dxy
Vector 147 Occ=0.000000D+00 E= 3.618138D+00
MO Center= -3.2D-01, -4.2D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.317436 2 C s 14 -3.243240 1 C s
6 3.168425 1 C s 166 -2.663972 9 H s
146 -2.619879 7 H s 176 -2.597038 10 H s
27 2.156642 1 C dyy 40 1.872080 2 C px
126 1.718203 5 H s 29 1.535028 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.665245D+00
MO Center= -1.8D-01, -4.9D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.150514 2 C s 54 -3.002929 2 C dxy
105 -2.548768 4 C s 107 -1.881800 4 C py
122 -1.693626 4 C dyy 41 -1.661922 2 C py
146 -1.511954 7 H s 109 1.500363 4 C s
48 1.463376 2 C dxy 126 1.418695 5 H s
Vector 149 Occ=0.000000D+00 E= 3.674539D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.024762 8 H s 43 -2.871223 2 C s
9 -2.562744 1 C pz 29 -1.908677 1 C dzz
164 -1.725989 8 H pz 26 1.652576 1 C dxz
13 -1.606434 1 C pz 146 -1.457701 7 H s
109 1.446551 4 C s 8 1.372196 1 C py
Vector 150 Occ=0.000000D+00 E= 3.721819D+00
MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.439803 9 H s 43 3.314106 2 C s
28 -2.840059 1 C dyz 8 2.280285 1 C py
146 -2.129818 7 H s 12 1.998324 1 C py
57 1.861141 2 C dyz 126 1.581337 5 H s
103 1.411351 4 C py 14 -1.365906 1 C s
Vector 151 Occ=0.000000D+00 E= 3.794251D+00
MO Center= -1.8D-01, -7.0D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.426932 2 C s 126 -3.403532 5 H s
176 -3.035525 10 H s 120 2.816338 4 C dxy
55 -2.727894 2 C dxz 109 -2.692665 4 C s
101 2.542932 4 C s 39 -2.332896 2 C s
58 2.171764 2 C dzz 122 2.112775 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.814132D+00
MO Center= -1.4D+00, -5.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.153139 2 C s 136 -2.091902 6 H s
109 -1.761929 4 C s 119 1.671348 4 C dxx
39 -1.622037 2 C s 101 1.376443 4 C s
126 -1.314431 5 H s 58 1.234524 2 C dzz
35 1.139924 2 C s 176 -1.107967 10 H s
Vector 153 Occ=0.000000D+00 E= 3.834228D+00
MO Center= -3.7D-01, -1.0D+00, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.028791 2 C s 136 -4.140918 6 H s
109 -3.930961 4 C s 119 2.977515 4 C dxx
39 -2.506472 2 C s 102 2.316387 4 C px
121 1.955996 4 C dxz 101 1.932967 4 C s
58 1.751551 2 C dzz 35 1.608661 2 C s
Vector 154 Occ=0.000000D+00 E= 3.928067D+00
MO Center= -3.6D-01, -1.0D+00, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.152721 1 C s 43 -2.773142 2 C s
176 1.280113 10 H s 11 -1.017515 1 C px
55 1.014803 2 C dxz 40 -0.999196 2 C px
10 -0.957125 1 C s 105 0.883105 4 C s
177 0.859506 10 H s 184 0.789428 10 H pz
Vector 155 Occ=0.000000D+00 E= 3.938331D+00
MO Center= -3.9D-01, -1.2D+00, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.924108 2 C s 14 -2.858605 1 C s
109 -2.058536 4 C s 39 1.705122 2 C s
105 -0.946612 4 C s 80 -0.806612 3 Cl s
10 -0.796651 1 C s 136 0.678083 6 H s
15 -0.634151 1 C px 25 -0.606302 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.961599D+00
MO Center= -1.4D-01, -1.9D+00, -3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.000159 4 C s 131 -0.967752 5 H pz
134 0.824480 5 H pz 176 0.747988 10 H s
11 -0.678918 1 C px 64 -0.678380 3 Cl s
120 -0.678771 4 C dxy 42 0.622868 2 C pz
108 -0.553933 4 C pz 12 0.495605 1 C py
Vector 157 Occ=0.000000D+00 E= 3.970986D+00
MO Center= 1.2D+00, -1.5D+00, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.691751 1 C s 43 1.677908 2 C s
80 -1.355785 3 Cl s 109 -1.225543 4 C s
141 -1.026690 6 H pz 144 0.924863 6 H pz
115 0.640356 4 C dxz 121 -0.629610 4 C dxz
44 0.612333 2 C px 10 -0.533442 1 C s
Vector 158 Occ=0.000000D+00 E= 4.046457D+00
MO Center= -1.1D+00, -4.6D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.740644 2 C s 14 2.681191 1 C s
105 1.729744 4 C s 39 -1.260222 2 C s
146 -1.187896 7 H s 11 -1.050279 1 C px
126 0.961993 5 H s 101 -0.941796 4 C s
80 0.931403 3 Cl s 6 0.860589 1 C s
Vector 159 Occ=0.000000D+00 E= 4.057904D+00
MO Center= -1.0D+00, -5.0D-01, -5.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.321122 4 C s 43 1.215945 2 C s
136 1.009479 6 H s 146 -0.985548 7 H s
120 0.964361 4 C dxy 46 0.879741 2 C pz
64 -0.844168 3 Cl s 54 0.695708 2 C dxy
137 0.694076 6 H s 55 -0.674338 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.084794D+00
MO Center= -3.3D-02, -7.9D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.820313 2 C s 105 -2.840361 4 C s
107 -1.551220 4 C py 41 -1.522819 2 C py
35 -1.218383 2 C s 14 1.197645 1 C s
176 1.048965 10 H s 58 -0.958624 2 C dzz
42 0.923314 2 C pz 140 -0.824212 6 H py
Vector 161 Occ=0.000000D+00 E= 4.115932D+00
MO Center= -5.9D-01, -3.3D-01, -8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.272976 6 H s 64 1.199534 3 Cl s
119 -1.036957 4 C dxx 41 -1.015827 2 C py
40 -0.990826 2 C px 166 -0.970412 9 H s
42 -0.898528 2 C pz 14 0.847024 1 C s
102 -0.826835 4 C px 43 -0.776389 2 C s
Vector 162 Occ=0.000000D+00 E= 4.130200D+00
MO Center= -1.1D+00, -1.5D-01, -9.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.393645 1 C pz 10 1.066301 1 C s
182 -0.825024 10 H px 40 0.789724 2 C px
157 -0.754283 8 H s 154 -0.713690 7 H pz
151 0.709950 7 H pz 179 0.678918 10 H px
41 -0.497448 2 C py 105 -0.483641 4 C s
Vector 163 Occ=0.000000D+00 E= 4.141761D+00
MO Center= -5.7D-01, -6.3D-01, -7.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.827221 2 C py 101 0.813619 4 C s
109 -0.777349 4 C s 43 0.759249 2 C s
183 -0.753615 10 H py 176 -0.727126 10 H s
180 0.692446 10 H py 10 -0.625335 1 C s
12 -0.607707 1 C py 40 -0.603842 2 C px
Vector 164 Occ=0.000000D+00 E= 4.184071D+00
MO Center= -5.4D-01, -7.0D-01, -4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.757636 1 C s 39 -1.211722 2 C s
136 1.014745 6 H s 12 -0.892951 1 C py
106 -0.845752 4 C px 40 0.833510 2 C px
126 0.810792 5 H s 10 0.770046 1 C s
107 0.734622 4 C py 101 -0.708981 4 C s
Vector 165 Occ=0.000000D+00 E= 4.226890D+00
MO Center= -6.8D-01, -9.2D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.155060 2 C s 43 4.287985 2 C s
105 -3.583313 4 C s 80 -2.082468 3 Cl s
10 -1.638862 1 C s 109 -1.376137 4 C s
126 1.272926 5 H s 11 -1.225040 1 C px
103 1.168184 4 C py 120 -1.062168 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.294336D+00
MO Center= -1.5D+00, -4.4D-01, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.210808 1 C s 43 2.165091 2 C s
14 1.575424 1 C s 109 -1.450386 4 C s
64 -1.289076 3 Cl s 136 1.274697 6 H s
40 -1.225566 2 C px 119 -1.120690 4 C dxx
7 -1.108802 1 C px 146 -1.110267 7 H s
Vector 167 Occ=0.000000D+00 E= 4.526991D+00
MO Center= -2.4D-01, -8.7D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897468 2 C s 64 2.154109 3 Cl s
14 1.954998 1 C s 80 -1.719179 3 Cl s
63 1.517513 3 Cl s 105 1.412365 4 C s
126 -1.312039 5 H s 136 -1.302838 6 H s
177 -1.101405 10 H s 119 1.045797 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.595663D+00
MO Center= 5.3D-01, 9.6D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.092217 3 Cl s 63 6.757909 3 Cl s
90 -4.280372 3 Cl dxx 95 -4.236108 3 Cl dzz
93 -4.201157 3 Cl dyy 62 -3.653200 3 Cl s
87 -3.193555 3 Cl dyy 84 -3.175759 3 Cl dxx
89 -3.191614 3 Cl dzz 80 -3.053558 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.788473D+00
MO Center= -2.4D-01, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.535430 2 C px 7 1.211473 1 C px
103 -1.209249 4 C py 40 1.060976 2 C px
109 -0.937244 4 C s 6 0.925215 1 C s
37 -0.904306 2 C py 24 0.860272 1 C dxx
105 -0.843709 4 C s 122 -0.817713 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.908592D+00
MO Center= -1.3D-02, -7.4D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.035774 2 C s 14 -2.080406 1 C s
109 -1.891786 4 C s 177 -1.036212 10 H s
101 -1.021609 4 C s 39 -0.965389 2 C s
80 -0.967714 3 Cl s 103 -0.949293 4 C py
136 0.916313 6 H s 10 0.898788 1 C s
Vector 171 Occ=0.000000D+00 E= 4.925231D+00
MO Center= 7.2D-01, -1.5D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.574705 2 C s 102 1.251277 4 C px
137 1.127826 6 H s 110 -1.106123 4 C px
139 0.938105 6 H px 64 0.920871 3 Cl s
127 -0.900567 5 H s 126 0.816165 5 H s
80 -0.717183 3 Cl s 138 0.667860 6 H s
Vector 172 Occ=0.000000D+00 E= 5.022812D+00
MO Center= -1.7D+00, -5.4D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.562826 2 C s 8 -1.260606 1 C py
166 -1.257950 9 H s 22 1.142700 1 C dyz
80 -0.995730 3 Cl s 9 -0.968532 1 C pz
146 0.794857 7 H s 19 0.763312 1 C dxy
14 -0.731287 1 C s 54 -0.729678 2 C dxy
Vector 173 Occ=0.000000D+00 E= 5.049566D+00
MO Center= -1.7D+00, -6.7D-02, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.152401 2 C s 109 -2.633256 4 C s
39 -1.539058 2 C s 9 -1.184099 1 C pz
8 1.043384 1 C py 146 -1.032405 7 H s
14 -1.013089 1 C s 55 -0.950197 2 C dxz
156 0.926947 8 H s 161 -0.825927 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.676674D+00
MO Center= 4.4D-01, -1.3D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.266747 4 C s 105 5.511347 4 C s
43 -5.151443 2 C s 39 4.146838 2 C s
113 -2.904452 4 C dxx 116 -2.914806 4 C dyy
118 -2.892976 4 C dzz 35 2.547391 2 C s
14 2.331914 1 C s 119 -2.186733 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.785250D+00
MO Center= -4.5D-01, -4.2D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.499992 2 C s 35 4.544988 2 C s
6 4.081880 1 C s 105 -3.724302 4 C s
10 3.019425 1 C s 43 -2.802762 2 C s
47 -2.512819 2 C dxx 52 -2.481874 2 C dzz
50 -2.443404 2 C dyy 53 -2.344683 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.814853D+00
MO Center= -1.0D+00, -4.0D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.145822 1 C s 6 5.134666 1 C s
39 -5.069314 2 C s 105 2.757542 4 C s
21 -2.674627 1 C dyy 23 -2.674312 1 C dzz
35 -2.622786 2 C s 18 -2.609647 1 C dxx
27 -2.321361 1 C dyy 29 -2.330911 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440786D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.990114 3 Cl s 63 4.804810 3 Cl s
61 -3.154045 3 Cl s 84 -2.575407 3 Cl dxx
87 -2.578742 3 Cl dyy 89 -2.576739 3 Cl dzz
90 -1.994319 3 Cl dxx 95 -1.989307 3 Cl dzz
93 -1.976312 3 Cl dyy 80 -1.477035 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613273D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.861885 3 Cl pz 67 2.837426 3 Cl pz
73 -2.040149 3 Cl pz 43 1.576922 2 C s
68 -1.503727 3 Cl px 65 -1.490780 3 Cl px
69 -1.227209 3 Cl py 66 -1.216599 3 Cl py
76 1.120702 3 Cl pz 71 1.070416 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617843D+01
MO Center= 6.1D-01, 1.1D+00, 5.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.799667 3 Cl px 65 2.776700 3 Cl px
71 -1.999571 3 Cl px 69 -1.931706 3 Cl py
66 -1.915993 3 Cl py 72 1.381621 3 Cl py
74 1.100626 3 Cl px 109 -0.893121 4 C s
75 -0.769917 3 Cl py 43 0.698059 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731263D+01
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.682695 3 Cl py 69 2.676370 3 Cl py
72 -2.099072 3 Cl py 43 -1.888393 2 C s
67 1.894448 3 Cl pz 70 1.889807 3 Cl pz
39 1.721925 2 C s 75 1.576580 3 Cl py
73 -1.484701 3 Cl pz 65 1.414822 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462640D+01
MO Center= 5.0D-01, -1.4D+00, -1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.160229 4 C s 101 5.759223 4 C s
43 -4.955616 2 C s 97 -4.228276 4 C s
39 3.378884 2 C s 118 -2.571062 4 C dzz
14 2.545666 1 C s 116 -2.548627 4 C dyy
113 -2.532859 4 C dxx 124 -2.491994 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497213D+01
MO Center= -1.4D+00, -3.1D-01, -4.6D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.581349 1 C s 6 5.575739 1 C s
2 -4.206359 1 C s 39 3.745437 2 C s
18 -2.571873 1 C dxx 24 -2.578639 1 C dxx
21 -2.542807 1 C dyy 23 -2.548855 1 C dzz
27 -2.456011 1 C dyy 29 -2.398584 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537717D+01
MO Center= -1.9D-01, -4.0D-01, -4.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.574969 2 C s 10 -5.241851 1 C s
35 4.290402 2 C s 105 -4.153812 4 C s
31 -4.063639 2 C s 56 -3.065477 2 C dyy
53 -3.005513 2 C dxx 58 -3.012816 2 C dzz
52 -2.503761 2 C dzz 47 -2.467266 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214101D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978659 3 Cl s 61 -1.764231 3 Cl s
59 -1.555368 3 Cl s 64 1.147078 3 Cl s
63 1.091156 3 Cl s 62 0.779587 3 Cl s
84 -0.618362 3 Cl dxx 87 -0.619070 3 Cl dyy
89 -0.618594 3 Cl dzz 90 -0.452947 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026554D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061755D+01
MO Center= -4.0D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566574 2 C s 31 0.453172 2 C s
39 0.069072 2 C s 35 0.025875 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055855D+01
MO Center= 5.5D-01, -1.6D+00, -6.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566424 4 C s 97 0.452722 4 C s
105 0.055473 4 C s 101 0.033509 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054741D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566349 1 C s 2 0.453591 1 C s
10 0.052805 1 C s 6 0.030851 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797935D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615778 3 Cl s 61 0.498254 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025279 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522388D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.907808 3 Cl py 67 0.715668 3 Cl pz
65 0.443475 3 Cl px 69 0.246095 3 Cl py
70 0.194004 3 Cl pz 68 0.120220 3 Cl px
72 0.033988 3 Cl py 73 0.026756 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516424D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.156616 3 Cl px 66 -0.333029 3 Cl py
68 0.313394 3 Cl px 67 -0.294190 3 Cl pz
69 -0.090236 3 Cl py 70 -0.079712 3 Cl pz
71 0.041709 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516357D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.967351 3 Cl pz 66 -0.773890 3 Cl py
70 0.262108 3 Cl pz 69 -0.209692 3 Cl py
73 0.034884 3 Cl pz 72 -0.027942 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.636533D-01
MO Center= 1.4D-01, 2.6D-01, -1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.455436 3 Cl s 35 0.313229 2 C s
62 -0.266836 3 Cl s 64 0.155142 3 Cl s
6 0.146931 1 C s 61 -0.138764 3 Cl s
31 -0.108007 2 C s 101 0.107311 4 C s
80 0.098013 3 Cl s 105 0.077623 4 C s
Vector 10 Occ=1.000000D+00 E=-8.499747D-01
MO Center= -2.8D-01, 1.0D-01, -7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.456888 3 Cl s 6 -0.282444 1 C s
62 -0.267280 3 Cl s 35 -0.189395 2 C s
64 0.188022 3 Cl s 61 -0.139172 3 Cl s
101 -0.131962 4 C s 2 0.100419 1 C s
10 -0.085667 1 C s 80 0.084775 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.713243D-01
MO Center= -3.6D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.315991 4 C s 6 0.298485 1 C s
105 -0.172011 4 C s 35 -0.135497 2 C s
97 0.117735 4 C s 10 0.110712 1 C s
63 0.109425 3 Cl s 2 -0.104514 1 C s
36 -0.095390 2 C px 37 0.078809 2 C py
Vector 12 Occ=1.000000D+00 E=-6.580192D-01
MO Center= 3.2D-02, -7.0D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297889 2 C s 101 -0.239004 4 C s
63 -0.156865 3 Cl s 105 -0.141383 4 C s
6 -0.133486 1 C s 39 0.119120 2 C s
176 0.116088 10 H s 64 -0.105060 3 Cl s
175 0.102545 10 H s 31 -0.095300 2 C s
Vector 13 Occ=1.000000D+00 E=-5.424873D-01
MO Center= -3.9D-01, -4.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.194538 2 C pz 9 0.147145 1 C pz
43 -0.143209 2 C s 42 0.136408 2 C pz
34 0.126125 2 C pz 176 -0.121532 10 H s
146 -0.112000 7 H s 136 -0.108950 6 H s
5 0.101402 1 C pz 102 -0.100279 4 C px
Vector 14 Occ=1.000000D+00 E=-5.336022D-01
MO Center= -5.4D-02, -6.7D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159263 3 Cl py 102 -0.155078 4 C px
136 -0.151669 6 H s 64 0.140165 3 Cl s
126 0.129398 5 H s 8 -0.121526 1 C py
98 -0.114528 4 C px 135 -0.104897 6 H s
63 0.104372 3 Cl s 66 -0.104165 3 Cl py
Vector 15 Occ=1.000000D+00 E=-5.068548D-01
MO Center= -5.2D-01, -7.7D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.168124 4 C py 126 -0.154749 5 H s
36 0.152717 2 C px 166 0.152939 9 H s
8 -0.150206 1 C py 74 0.149088 3 Cl px
7 -0.128090 1 C px 99 0.120281 4 C py
37 -0.118267 2 C py 165 0.109905 9 H s
Vector 16 Occ=1.000000D+00 E=-4.528161D-01
MO Center= -7.2D-01, -5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.186994 1 C pz 156 0.184083 8 H s
36 0.164796 2 C px 7 -0.151979 1 C px
13 0.137522 1 C pz 155 0.135492 8 H s
40 0.132364 2 C px 76 -0.131668 3 Cl pz
5 0.128358 1 C pz 43 0.118260 2 C s
Vector 17 Occ=1.000000D+00 E=-4.403555D-01
MO Center= -7.4D-01, -3.4D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202510 1 C py 146 0.197611 7 H s
12 0.159825 1 C py 37 -0.150709 2 C py
145 0.146275 7 H s 4 0.139220 1 C py
102 -0.129817 4 C px 136 -0.130147 6 H s
76 0.112286 3 Cl pz 103 0.104980 4 C py
Vector 18 Occ=1.000000D+00 E=-4.269510D-01
MO Center= -1.5D-01, -1.7D-02, -6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.288487 3 Cl py 76 0.194401 3 Cl pz
66 -0.184671 3 Cl py 64 0.142776 3 Cl s
78 0.140087 3 Cl py 72 0.137459 3 Cl py
38 -0.135068 2 C pz 166 -0.133698 9 H s
9 0.126898 1 C pz 67 -0.125046 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.603521D-01
MO Center= 4.6D-01, 8.4D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.460563 3 Cl px 77 0.324295 3 Cl px
65 -0.282760 3 Cl px 75 -0.259133 3 Cl py
71 0.215228 3 Cl px 78 -0.185659 3 Cl py
66 0.158797 3 Cl py 72 -0.120815 3 Cl py
76 0.091694 3 Cl pz 7 0.085969 1 C px
Vector 20 Occ=1.000000D+00 E=-3.575077D-01
MO Center= 4.9D-01, 8.5D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.425586 3 Cl pz 79 0.298249 3 Cl pz
67 -0.261026 3 Cl pz 75 -0.233625 3 Cl py
74 -0.216932 3 Cl px 73 0.198862 3 Cl pz
78 -0.157003 3 Cl py 77 -0.149706 3 Cl px
66 0.142813 3 Cl py 176 0.139054 10 H s
Vector 21 Occ=0.000000D+00 E=-4.919671D-02
MO Center= 3.7D-01, -1.5D+00, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.048086 2 C s 80 -1.273018 3 Cl s
14 -0.820291 1 C s 46 0.612502 2 C pz
112 0.380794 4 C pz 108 0.363142 4 C pz
105 0.360601 4 C s 39 -0.338433 2 C s
82 0.312739 3 Cl py 45 0.309822 2 C py
Vector 22 Occ=0.000000D+00 E=-2.583265D-03
MO Center= -6.7D-01, -1.3D+00, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.694013 1 C s 43 -2.994578 2 C s
109 2.257563 4 C s 168 -1.432763 9 H s
178 -1.434493 10 H s 46 -1.101536 2 C pz
80 1.068063 3 Cl s 128 -1.002552 5 H s
44 0.766428 2 C px 148 -0.672528 7 H s
Vector 23 Occ=0.000000D+00 E= 1.926327D-02
MO Center= -2.0D-01, -1.2D+00, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.723120 2 C s 109 -2.401384 4 C s
148 -2.220955 7 H s 138 1.977439 6 H s
128 1.726900 5 H s 14 1.674041 1 C s
80 -1.381903 3 Cl s 178 -1.302368 10 H s
110 -0.653046 4 C px 16 0.597873 1 C py
Vector 24 Occ=0.000000D+00 E= 2.001232D-02
MO Center= -6.4D-01, -8.2D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.744999 2 C s 14 -5.722117 1 C s
178 -3.219894 10 H s 168 1.779405 9 H s
138 -1.629436 6 H s 128 1.410992 5 H s
46 -1.127983 2 C pz 110 1.074703 4 C px
109 -1.039116 4 C s 158 1.038624 8 H s
Vector 25 Occ=0.000000D+00 E= 2.958343D-02
MO Center= -1.2D+00, -8.1D-01, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.558873 2 C s 14 -2.896307 1 C s
138 2.782041 6 H s 158 2.528704 8 H s
128 -2.282057 5 H s 168 -2.014557 9 H s
148 1.815423 7 H s 109 -1.445752 4 C s
110 -1.363491 4 C px 178 -1.325069 10 H s
Vector 26 Occ=0.000000D+00 E= 4.018100D-02
MO Center= 1.6D-01, 4.8D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.008306 2 C s 109 -4.671910 4 C s
80 -4.290439 3 Cl s 14 -2.745115 1 C s
158 -2.079298 8 H s 138 1.852448 6 H s
46 1.716921 2 C pz 148 1.702239 7 H s
82 1.472019 3 Cl py 45 1.106228 2 C py
Vector 27 Occ=0.000000D+00 E= 5.005888D-02
MO Center= -6.0D-01, -1.5D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.708634 2 C s 109 -7.548639 4 C s
148 4.350015 7 H s 158 -2.907041 8 H s
128 2.759792 5 H s 45 -2.457090 2 C py
110 2.181495 4 C px 14 -2.143628 1 C s
80 2.088313 3 Cl s 168 -1.996674 9 H s
Vector 28 Occ=0.000000D+00 E= 5.110047D-02
MO Center= -2.7D-01, -1.0D+00, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.383842 5 H s 138 -4.298350 6 H s
168 -4.152983 9 H s 14 3.380680 1 C s
110 2.516302 4 C px 43 -2.433920 2 C s
148 1.956862 7 H s 16 -1.561125 1 C py
178 1.230046 10 H s 111 1.106703 4 C py
Vector 29 Occ=0.000000D+00 E= 7.303818D-02
MO Center= -5.5D-01, -4.9D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.448506 2 C s 109 -9.940807 4 C s
14 -8.915838 1 C s 15 -3.828864 1 C px
46 3.540181 2 C pz 111 -3.383070 4 C py
178 3.128348 10 H s 45 -2.944814 2 C py
168 -2.398053 9 H s 158 2.201547 8 H s
Vector 30 Occ=0.000000D+00 E= 8.455958D-02
MO Center= -1.9D-01, -4.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.498344 2 C s 14 -4.026102 1 C s
45 -3.705037 2 C py 109 -3.229177 4 C s
111 -2.198308 4 C py 16 2.118922 1 C py
128 -1.914370 5 H s 158 1.690726 8 H s
80 1.555729 3 Cl s 17 -1.268345 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.825179D-02
MO Center= 5.2D-02, -7.2D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.081163 2 C s 109 -8.536272 4 C s
14 -4.599388 1 C s 80 -3.260939 3 Cl s
111 -2.528065 4 C py 46 2.371391 2 C pz
158 2.321827 8 H s 17 -1.958192 1 C pz
178 1.659964 10 H s 112 1.418516 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.071111D-01
MO Center= -4.5D-01, -7.1D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.998795 2 C s 14 -13.786703 1 C s
109 -13.575466 4 C s 44 -5.049165 2 C px
128 4.660520 5 H s 15 -4.194406 1 C px
45 -4.137592 2 C py 110 2.829727 4 C px
16 2.350102 1 C py 17 2.075985 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.112594D-01
MO Center= 3.4D-02, -6.4D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.461458 2 C s 80 -4.829187 3 Cl s
46 3.182562 2 C pz 109 -3.147922 4 C s
168 2.891797 9 H s 138 -2.853919 6 H s
111 -2.808315 4 C py 158 -2.762731 8 H s
44 2.663341 2 C px 14 -2.580210 1 C s
Vector 34 Occ=0.000000D+00 E= 1.155996D-01
MO Center= -2.0D-01, 2.1D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.449098 4 C s 14 -12.424307 1 C s
44 -7.786058 2 C px 15 -5.814697 1 C px
45 4.349371 2 C py 111 4.231018 4 C py
168 -3.433029 9 H s 43 2.560961 2 C s
128 2.049613 5 H s 110 -1.689918 4 C px
Vector 35 Occ=0.000000D+00 E= 1.201145D-01
MO Center= 4.7D-01, 5.9D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.524906 4 C s 14 -9.508868 1 C s
43 8.090622 2 C s 44 -7.040674 2 C px
45 3.767435 2 C py 80 -2.902001 3 Cl s
15 -2.612147 1 C px 110 1.896272 4 C px
39 -1.701884 2 C s 82 1.699374 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.266673D-01
MO Center= 6.2D-02, 4.5D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.300607 1 C s 109 -14.621134 4 C s
44 6.435872 2 C px 46 6.067485 2 C pz
45 -5.226029 2 C py 15 4.372579 1 C px
111 -4.340814 4 C py 17 -3.550045 1 C pz
158 3.281591 8 H s 16 3.000800 1 C py
Vector 37 Occ=0.000000D+00 E= 1.307037D-01
MO Center= -4.3D-02, -6.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.369271 2 C s 80 -11.150127 3 Cl s
46 6.232957 2 C pz 45 5.302496 2 C py
109 -4.157770 4 C s 44 2.643862 2 C px
83 2.651278 3 Cl pz 17 -2.550165 1 C pz
14 -2.080826 1 C s 112 -1.654662 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.358869D-01
MO Center= -7.4D-01, -3.8D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.073272 1 C s 44 6.770671 2 C px
109 -5.496792 4 C s 178 -4.905325 10 H s
46 -4.329558 2 C pz 111 -3.176571 4 C py
43 2.599404 2 C s 158 -2.126888 8 H s
148 -2.111071 7 H s 168 -1.908535 9 H s
Vector 39 Occ=0.000000D+00 E= 1.494183D-01
MO Center= -4.6D-01, -1.4D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.183727 1 C s 43 -8.771308 2 C s
109 -7.332598 4 C s 178 5.782631 10 H s
46 4.401774 2 C pz 44 3.944398 2 C px
168 -3.762808 9 H s 158 -3.218331 8 H s
16 -2.185634 1 C py 80 -2.167566 3 Cl s
Vector 40 Occ=0.000000D+00 E= 1.525129D-01
MO Center= -5.2D-01, 3.6D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.415280 2 C s 109 -14.813496 4 C s
80 -4.966752 3 Cl s 44 4.078590 2 C px
178 -3.875741 10 H s 14 -3.755767 1 C s
148 3.696238 7 H s 158 2.988280 8 H s
168 -2.765792 9 H s 45 -2.743910 2 C py
Vector 41 Occ=0.000000D+00 E= 1.581454D-01
MO Center= 5.5D-01, -7.4D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.867962 1 C s 43 -12.343682 2 C s
138 -8.617842 6 H s 110 7.397847 4 C px
15 6.937958 1 C px 148 5.502098 7 H s
17 4.106209 1 C pz 46 -3.988743 2 C pz
16 -3.465953 1 C py 80 3.190513 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.639020D-01
MO Center= 2.9D-01, -8.8D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.090610 2 C s 14 -15.766682 1 C s
109 -12.367888 4 C s 128 -8.769656 5 H s
111 -8.333357 4 C py 138 6.876100 6 H s
80 -5.025604 3 Cl s 110 -4.872419 4 C px
168 3.604779 9 H s 148 3.285068 7 H s
Vector 43 Occ=0.000000D+00 E= 1.807302D-01
MO Center= -5.3D-01, -1.5D+00, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.986789 2 C s 109 -19.494729 4 C s
80 -8.974511 3 Cl s 110 6.462320 4 C px
128 6.008818 5 H s 14 -5.493443 1 C s
158 -5.422059 8 H s 148 4.126124 7 H s
17 3.773083 1 C pz 45 -2.848070 2 C py
Vector 44 Occ=0.000000D+00 E= 1.846772D-01
MO Center= -8.8D-01, -2.5D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.113029 2 C s 109 -22.149335 4 C s
14 -12.027777 1 C s 45 -8.031259 2 C py
80 6.765219 3 Cl s 168 -6.731240 9 H s
110 5.586546 4 C px 148 5.136089 7 H s
16 -4.480025 1 C py 46 3.774533 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.140411D-01
MO Center= -1.1D+00, -1.1D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.235839 2 C s 14 -9.146762 1 C s
109 -7.882456 4 C s 80 -5.152313 3 Cl s
105 -3.605108 4 C s 15 -3.293670 1 C px
158 -2.454197 8 H s 127 2.373514 5 H s
168 2.238229 9 H s 44 -2.107605 2 C px
Vector 46 Occ=0.000000D+00 E= 2.247469D-01
MO Center= -6.2D-01, -2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.575111 2 C s 109 -26.150456 4 C s
14 -24.101324 1 C s 80 -10.583299 3 Cl s
46 9.230427 2 C pz 44 -5.682155 2 C px
15 -5.156377 1 C px 45 -5.155640 2 C py
110 4.305431 4 C px 178 4.173859 10 H s
Vector 47 Occ=0.000000D+00 E= 2.420699D-01
MO Center= -3.5D-01, -1.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.114744 3 Cl s 109 -10.626425 4 C s
45 -8.244397 2 C py 43 -7.684167 2 C s
14 5.968834 1 C s 111 -4.151007 4 C py
46 -4.118641 2 C pz 105 3.789990 4 C s
82 -3.764964 3 Cl py 16 -3.092251 1 C py
Vector 48 Occ=0.000000D+00 E= 2.580460D-01
MO Center= -2.1D-01, -4.0D-01, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.703828 2 C s 14 -9.385056 1 C s
80 -7.409931 3 Cl s 177 -3.985370 10 H s
110 3.221097 4 C px 15 -2.724810 1 C px
138 -2.649562 6 H s 44 -2.365328 2 C px
39 -2.331585 2 C s 128 2.109295 5 H s
Vector 49 Occ=0.000000D+00 E= 2.750139D-01
MO Center= 6.9D-02, -6.8D-01, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.394816 2 C s 14 -15.715947 1 C s
109 -9.438157 4 C s 80 -5.816580 3 Cl s
110 -5.258478 4 C px 10 -5.028705 1 C s
111 -4.802790 4 C py 44 4.519114 2 C px
138 4.009778 6 H s 177 -3.700610 10 H s
Vector 50 Occ=0.000000D+00 E= 3.006405D-01
MO Center= -8.9D-01, -4.6D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.552089 1 C s 109 -7.973902 4 C s
39 -7.090016 2 C s 10 6.532457 1 C s
157 -4.726651 8 H s 147 -3.806434 7 H s
105 3.641390 4 C s 167 -3.638054 9 H s
46 3.557830 2 C pz 44 3.388790 2 C px
Vector 51 Occ=0.000000D+00 E= 3.109923D-01
MO Center= -1.8D-01, -8.8D-01, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.595256 4 C s 110 -6.745048 4 C px
45 5.200964 2 C py 10 5.096521 1 C s
138 4.217250 6 H s 127 -4.081663 5 H s
43 -3.661157 2 C s 14 3.526791 1 C s
137 3.383658 6 H s 147 -3.195135 7 H s
Vector 52 Occ=0.000000D+00 E= 3.339370D-01
MO Center= -2.2D-01, -4.6D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.582071 2 C s 109 -26.992433 4 C s
80 -15.464835 3 Cl s 177 -6.644238 10 H s
39 6.136216 2 C s 110 5.871053 4 C px
14 -5.551615 1 C s 178 -4.239178 10 H s
105 -4.181412 4 C s 157 -4.025151 8 H s
Vector 53 Occ=0.000000D+00 E= 4.133681D-01
MO Center= -7.1D-01, 3.2D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.464814 1 C s 105 -5.580583 4 C s
6 -2.656609 1 C s 167 -2.593095 9 H s
39 2.122344 2 C s 109 2.089474 4 C s
16 -1.981948 1 C py 43 -1.858866 2 C s
168 -1.584043 9 H s 101 1.570705 4 C s
Vector 54 Occ=0.000000D+00 E= 4.257439D-01
MO Center= -1.4D-01, 5.5D-01, 5.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.723737 2 C s 14 -8.549189 1 C s
109 -7.652188 4 C s 64 3.815808 3 Cl s
80 -3.592286 3 Cl s 39 -3.484405 2 C s
10 -3.073846 1 C s 105 -1.861160 4 C s
82 1.830216 3 Cl py 157 1.737222 8 H s
Vector 55 Occ=0.000000D+00 E= 4.356616D-01
MO Center= 1.9D-01, -1.8D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.113636 2 C s 109 -10.640112 4 C s
105 -9.437406 4 C s 14 -6.881671 1 C s
46 4.644742 2 C pz 80 -4.658302 3 Cl s
45 -4.057174 2 C py 110 3.645674 4 C px
101 3.425031 4 C s 44 -3.158107 2 C px
Vector 56 Occ=0.000000D+00 E= 4.402409D-01
MO Center= -3.3D-01, -4.4D-01, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.724835 4 C s 111 4.806640 4 C py
128 4.512880 5 H s 10 4.046617 1 C s
43 -4.018614 2 C s 110 3.464130 4 C px
44 -3.435412 2 C px 14 -3.128545 1 C s
138 -2.910340 6 H s 127 2.409673 5 H s
Vector 57 Occ=0.000000D+00 E= 4.734365D-01
MO Center= -2.1D-01, 3.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.778771 4 C s 10 3.672974 1 C s
14 2.770755 1 C s 46 -2.777491 2 C pz
105 -2.715896 4 C s 158 -2.267485 8 H s
17 2.066179 1 C pz 43 2.047702 2 C s
177 -1.728876 10 H s 147 -1.639578 7 H s
Vector 58 Occ=0.000000D+00 E= 4.874688D-01
MO Center= 4.0D-01, -1.7D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.405193 2 C s 14 -11.181360 1 C s
105 -9.039243 4 C s 39 6.337254 2 C s
80 -5.964487 3 Cl s 10 -4.967706 1 C s
109 4.619806 4 C s 44 -3.526326 2 C px
101 2.816678 4 C s 15 -1.916077 1 C px
Vector 59 Occ=0.000000D+00 E= 4.914498D-01
MO Center= 1.5D-01, 2.1D-02, 1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.674986 4 C s 43 16.573846 2 C s
45 -3.854402 2 C py 14 -3.459197 1 C s
80 -3.182499 3 Cl s 10 -2.817437 1 C s
46 2.539138 2 C pz 105 1.985905 4 C s
128 1.870917 5 H s 78 1.807650 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.001364D-01
MO Center= 2.7D-01, 3.5D-02, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.757412 4 C s 109 -3.522829 4 C s
138 3.211056 6 H s 39 3.193223 2 C s
10 -2.833623 1 C s 14 -2.820145 1 C s
110 -1.957159 4 C px 46 -1.591533 2 C pz
77 1.588920 3 Cl px 101 -1.582089 4 C s
Vector 61 Occ=0.000000D+00 E= 5.104451D-01
MO Center= -2.3D-02, -3.3D-02, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.236215 2 C s 14 11.466208 1 C s
43 -11.099814 2 C s 10 -10.485503 1 C s
46 -4.399417 2 C pz 105 -4.365779 4 C s
109 4.208499 4 C s 35 -3.805632 2 C s
44 3.698789 2 C px 6 2.817046 1 C s
Vector 62 Occ=0.000000D+00 E= 5.158604D-01
MO Center= -4.7D-01, 1.7D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.807933 1 C s 14 -6.743778 1 C s
109 6.305513 4 C s 46 -4.025603 2 C pz
44 -2.888527 2 C px 17 2.626865 1 C pz
40 2.512983 2 C px 168 2.260650 9 H s
6 -2.163518 1 C s 178 -1.558059 10 H s
Vector 63 Occ=0.000000D+00 E= 5.338181D-01
MO Center= 2.1D-01, -2.7D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.886995 2 C s 39 5.386001 2 C s
41 -2.554648 2 C py 80 2.294239 3 Cl s
44 -2.221516 2 C px 128 2.140548 5 H s
110 1.905014 4 C px 178 1.856458 10 H s
107 -1.774576 4 C py 16 -1.744767 1 C py
Vector 64 Occ=0.000000D+00 E= 5.552285D-01
MO Center= -9.4D-02, -1.2D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.538825 2 C s 14 -8.145243 1 C s
105 -5.639772 4 C s 39 -5.223825 2 C s
64 -3.407515 3 Cl s 109 -2.888902 4 C s
10 -2.218152 1 C s 15 -2.066971 1 C px
158 2.045631 8 H s 148 -1.937083 7 H s
Vector 65 Occ=0.000000D+00 E= 5.606537D-01
MO Center= 1.2D-01, -8.1D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.284646 2 C s 39 8.992367 2 C s
105 -8.489292 4 C s 80 -6.678950 3 Cl s
14 -6.559088 1 C s 109 -4.546494 4 C s
10 -4.131159 1 C s 177 -3.406179 10 H s
35 -2.615026 2 C s 101 2.599702 4 C s
Vector 66 Occ=0.000000D+00 E= 5.723208D-01
MO Center= -6.3D-01, -2.9D-01, 1.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.465363 1 C s 43 -6.628469 2 C s
109 5.471434 4 C s 80 -4.616746 3 Cl s
14 4.358017 1 C s 64 4.143326 3 Cl s
110 -3.237274 4 C px 6 -3.156378 1 C s
44 2.686453 2 C px 39 2.538261 2 C s
Vector 67 Occ=0.000000D+00 E= 5.809431D-01
MO Center= -4.5D-01, -7.4D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.430881 2 C s 39 7.348561 2 C s
10 -6.099140 1 C s 109 -4.673894 4 C s
80 -3.492257 3 Cl s 46 2.132653 2 C pz
148 -2.057367 7 H s 35 -1.943166 2 C s
177 -1.880047 10 H s 178 1.722351 10 H s
Vector 68 Occ=0.000000D+00 E= 5.877564D-01
MO Center= -8.6D-01, -5.0D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.171235 2 C s 105 -4.333624 4 C s
10 -4.245371 1 C s 109 3.178906 4 C s
177 -2.579341 10 H s 12 -2.401011 1 C py
157 2.271532 8 H s 147 2.014739 7 H s
35 -1.942059 2 C s 168 1.917959 9 H s
Vector 69 Occ=0.000000D+00 E= 6.004559D-01
MO Center= -8.8D-01, -7.0D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.167007 2 C s 109 -7.806050 4 C s
39 4.462267 2 C s 105 -4.003970 4 C s
11 -3.527874 1 C px 14 -3.351107 1 C s
111 -2.684940 4 C py 168 2.637063 9 H s
80 -2.559333 3 Cl s 64 -2.465737 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.043197D-01
MO Center= -4.0D-01, -4.5D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.350722 2 C s 39 -4.890473 2 C s
10 4.830184 1 C s 44 -3.118713 2 C px
105 -3.101874 4 C s 109 -3.103578 4 C s
14 -2.450540 1 C s 157 -2.312587 8 H s
178 2.277602 10 H s 12 -1.983936 1 C py
Vector 71 Occ=0.000000D+00 E= 6.124528D-01
MO Center= -4.1D-01, -7.4D-01, -4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.776851 2 C s 43 6.753687 2 C s
105 -5.304920 4 C s 14 -5.118314 1 C s
80 -3.862194 3 Cl s 177 -3.195619 10 H s
10 -3.177308 1 C s 35 -2.805097 2 C s
167 2.379951 9 H s 158 2.133354 8 H s
Vector 72 Occ=0.000000D+00 E= 6.255651D-01
MO Center= 2.0D-01, -2.9D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.389125 3 Cl s 43 4.903627 2 C s
10 4.344153 1 C s 80 2.886144 3 Cl s
14 -2.653770 1 C s 109 -2.646813 4 C s
39 2.339359 2 C s 63 1.959721 3 Cl s
177 -1.946564 10 H s 147 -1.803108 7 H s
Vector 73 Occ=0.000000D+00 E= 6.349882D-01
MO Center= 1.1D-01, -3.6D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.663764 2 C s 109 -9.979468 4 C s
64 -7.799205 3 Cl s 39 5.991967 2 C s
14 -5.957756 1 C s 177 -3.996073 10 H s
63 2.771123 3 Cl s 80 2.702304 3 Cl s
107 -2.348221 4 C py 45 -2.064339 2 C py
Vector 74 Occ=0.000000D+00 E= 6.519374D-01
MO Center= 1.6D-01, -1.3D+00, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.215444 2 C s 109 -10.375512 4 C s
39 6.927099 2 C s 110 5.240963 4 C px
137 -4.548158 6 H s 127 4.226943 5 H s
106 3.971899 4 C px 45 -2.974937 2 C py
64 -2.968541 3 Cl s 157 -2.473485 8 H s
Vector 75 Occ=0.000000D+00 E= 6.756224D-01
MO Center= -5.9D-02, -7.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.824201 1 C s 105 8.186199 4 C s
109 -7.214433 4 C s 43 -6.988566 2 C s
39 -6.828291 2 C s 80 6.076047 3 Cl s
64 -4.315183 3 Cl s 45 -4.030756 2 C py
41 3.920198 2 C py 107 3.489096 4 C py
Vector 76 Occ=0.000000D+00 E= 6.941251D-01
MO Center= -7.5D-01, -4.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.333267 1 C s 39 9.628561 2 C s
105 -7.957405 4 C s 10 5.278266 1 C s
80 -5.218812 3 Cl s 157 -4.582002 8 H s
147 -3.964995 7 H s 109 3.699826 4 C s
41 -3.117834 2 C py 107 -3.018517 4 C py
Vector 77 Occ=0.000000D+00 E= 7.318004D-01
MO Center= -3.1D-01, -3.1D-01, -2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.587494 2 C s 109 -16.176325 4 C s
39 -15.682701 2 C s 80 -9.349896 3 Cl s
10 7.203543 1 C s 14 -7.024119 1 C s
35 4.933532 2 C s 177 -3.805362 10 H s
105 3.575781 4 C s 46 3.288869 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.432172D-01
MO Center= 5.0D-03, -4.1D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.774203 1 C s 14 -5.166894 1 C s
64 -4.329962 3 Cl s 40 4.084834 2 C px
80 3.460898 3 Cl s 11 2.824887 1 C px
6 -2.324799 1 C s 110 -2.114532 4 C px
105 -2.012098 4 C s 109 1.833134 4 C s
Vector 79 Occ=0.000000D+00 E= 7.779488D-01
MO Center= -3.6D-03, -2.0D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.026007 2 C s 105 -2.970113 4 C s
107 -2.548824 4 C py 106 -2.039244 4 C px
12 1.997646 1 C py 40 1.925913 2 C px
126 -1.739571 5 H s 128 1.683615 5 H s
109 1.645338 4 C s 111 1.570118 4 C py
Vector 80 Occ=0.000000D+00 E= 8.069198D-01
MO Center= -4.1D-01, 9.5D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.060647 2 C s 14 -11.698678 1 C s
39 -11.215914 2 C s 10 8.768457 1 C s
80 -4.176281 3 Cl s 11 2.964697 1 C px
35 2.903691 2 C s 64 2.676114 3 Cl s
15 -2.523649 1 C px 6 -2.312431 1 C s
Vector 81 Occ=0.000000D+00 E= 8.529449D-01
MO Center= -2.7D-01, -5.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.595849 2 C s 109 -7.648028 4 C s
39 -5.030840 2 C s 64 3.858630 3 Cl s
105 3.411701 4 C s 80 -3.237969 3 Cl s
14 -2.849012 1 C s 10 -2.308803 1 C s
42 -1.861704 2 C pz 40 -1.830489 2 C px
Vector 82 Occ=0.000000D+00 E= 8.809112D-01
MO Center= -1.2D-01, -1.6D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.248852 2 C s 64 6.828003 3 Cl s
39 -5.976593 2 C s 80 -3.643861 3 Cl s
109 -3.370695 4 C s 63 -2.506694 3 Cl s
14 -2.102940 1 C s 35 1.660535 2 C s
106 -1.623587 4 C px 95 -1.526231 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.075856D-01
MO Center= -1.5D-01, -5.0D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.691007 2 C s 64 -3.621978 3 Cl s
109 -2.986813 4 C s 41 1.976232 2 C py
110 1.789097 4 C px 105 1.731608 4 C s
42 -1.412612 2 C pz 63 1.321566 3 Cl s
106 -1.242359 4 C px 176 -1.245951 10 H s
Vector 84 Occ=0.000000D+00 E= 9.404248D-01
MO Center= -2.0D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.049631 2 C s 40 -2.452351 2 C px
109 -2.443773 4 C s 106 2.024349 4 C px
80 -1.686036 3 Cl s 107 1.600309 4 C py
136 -1.428284 6 H s 10 -1.171683 1 C s
138 1.128928 6 H s 46 1.117336 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.844886D-01
MO Center= -8.9D-02, -9.7D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.412682 2 C s 10 -2.664822 1 C s
64 -2.563273 3 Cl s 109 -2.190271 4 C s
14 1.583714 1 C s 43 -1.564638 2 C s
41 -1.252803 2 C py 80 1.162590 3 Cl s
58 -1.045849 2 C dzz 101 -1.046441 4 C s
Vector 86 Occ=0.000000D+00 E= 9.991681D-01
MO Center= -2.7D-01, -9.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.314346 2 C s 109 -3.759582 4 C s
39 2.732106 2 C s 40 -1.878984 2 C px
10 -1.856842 1 C s 80 -1.746648 3 Cl s
42 1.723138 2 C pz 11 -1.613674 1 C px
46 1.383595 2 C pz 111 -1.260003 4 C py
Vector 87 Occ=0.000000D+00 E= 1.044455D+00
MO Center= -3.8D-01, -3.8D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.972899 1 C s 64 -3.183074 3 Cl s
43 -2.425104 2 C s 6 -2.159117 1 C s
105 1.571242 4 C s 42 1.470617 2 C pz
40 -1.399951 2 C px 29 -1.313353 1 C dzz
39 -1.293621 2 C s 27 -1.285561 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.055690D+00
MO Center= -5.0D-02, -7.9D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.980633 2 C s 64 -4.776362 3 Cl s
42 4.604993 2 C pz 35 -2.227063 2 C s
13 -1.961568 1 C pz 107 -1.887861 4 C py
10 -1.862588 1 C s 176 1.745495 10 H s
128 1.650035 5 H s 58 -1.422488 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.096798D+00
MO Center= -7.8D-01, -3.1D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.032538 2 C s 105 -5.243150 4 C s
109 -4.871112 4 C s 14 -3.245102 1 C s
46 2.773368 2 C pz 80 -2.781607 3 Cl s
12 -1.933836 1 C py 101 1.894481 4 C s
13 1.563332 1 C pz 39 1.492482 2 C s
Vector 90 Occ=0.000000D+00 E= 1.126926D+00
MO Center= -3.8D-01, -8.7D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.775008 1 C s 43 -4.215480 2 C s
64 3.700011 3 Cl s 40 -2.219687 2 C px
44 1.994288 2 C px 63 -1.255528 3 Cl s
80 -1.205480 3 Cl s 15 1.193755 1 C px
39 -1.147333 2 C s 123 -1.091517 4 C dyz
Vector 91 Occ=0.000000D+00 E= 1.152833D+00
MO Center= -4.6D-01, -5.2D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.837640 2 C s 41 5.299852 2 C py
109 -4.130089 4 C s 42 -3.171921 2 C pz
105 3.182827 4 C s 12 -2.697164 1 C py
39 -2.420048 2 C s 64 -2.214776 3 Cl s
45 -1.776268 2 C py 13 1.576614 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.168364D+00
MO Center= -7.1D-01, -6.8D-01, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.968699 4 C s 13 3.468943 1 C pz
39 -3.147739 2 C s 101 -2.987538 4 C s
42 -2.428680 2 C pz 119 -2.265947 4 C dxx
124 -1.956823 4 C dzz 156 -1.832302 8 H s
17 -1.552472 1 C pz 109 -1.539010 4 C s
Vector 93 Occ=0.000000D+00 E= 1.190917D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.312591 2 C s 39 7.418773 2 C s
10 -6.473246 1 C s 105 -5.059200 4 C s
109 -4.454277 4 C s 14 -4.107382 1 C s
64 -3.861247 3 Cl s 80 -2.907611 3 Cl s
46 2.810036 2 C pz 6 2.745680 1 C s
Vector 94 Occ=0.000000D+00 E= 1.226527D+00
MO Center= -6.6D-01, -6.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.990089 1 C s 43 -2.764983 2 C s
109 2.629894 4 C s 41 -2.537164 2 C py
14 2.165369 1 C s 12 2.096951 1 C py
105 -2.099521 4 C s 6 -1.653687 1 C s
29 -1.577302 1 C dzz 11 1.489984 1 C px
Vector 95 Occ=0.000000D+00 E= 1.252305D+00
MO Center= -2.9D-01, -7.3D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.536921 2 C s 105 -9.687821 4 C s
14 -5.325149 1 C s 10 4.967637 1 C s
109 -4.973594 4 C s 101 4.775249 4 C s
124 3.380420 4 C dzz 119 3.054336 4 C dxx
122 2.726632 4 C dyy 107 -2.287769 4 C py
Vector 96 Occ=0.000000D+00 E= 1.258979D+00
MO Center= -2.0D-01, -7.3D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.453344 3 Cl s 176 -2.009165 10 H s
14 -1.990141 1 C s 107 -1.935019 4 C py
42 -1.739300 2 C pz 46 1.561339 2 C pz
58 1.363834 2 C dzz 35 1.294419 2 C s
108 1.135135 4 C pz 80 -1.122950 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.293352D+00
MO Center= -7.4D-01, -6.9D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.557088 2 C s 10 -10.604827 1 C s
109 -7.694302 4 C s 14 -5.159072 1 C s
39 4.255154 2 C s 11 -4.230444 1 C px
80 -3.915394 3 Cl s 105 -3.647018 4 C s
27 2.923475 1 C dyy 6 2.874316 1 C s
Vector 98 Occ=0.000000D+00 E= 1.304404D+00
MO Center= -3.1D-01, -6.8D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.978960 2 C s 109 3.993247 4 C s
105 -3.883287 4 C s 43 -3.691145 2 C s
10 2.849731 1 C s 40 2.730082 2 C px
110 -2.393472 4 C px 64 -2.379742 3 Cl s
11 2.319493 1 C px 35 -2.268511 2 C s
Vector 99 Occ=0.000000D+00 E= 1.326389D+00
MO Center= -6.2D-01, -6.8D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.990111 4 C s 39 -7.770509 2 C s
109 -6.762499 4 C s 41 4.294305 2 C py
10 -3.448651 1 C s 107 2.899325 4 C py
45 -2.616969 2 C py 106 -2.333322 4 C px
43 1.847640 2 C s 40 -1.698403 2 C px
Vector 100 Occ=0.000000D+00 E= 1.357507D+00
MO Center= -6.4D-01, -4.3D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -5.298876 2 C px 39 5.259770 2 C s
6 -3.071331 1 C s 24 -2.848282 1 C dxx
44 2.437152 2 C px 58 -2.194448 2 C dzz
14 2.075956 1 C s 27 -2.005109 1 C dyy
176 1.669450 10 H s 35 -1.541997 2 C s
Vector 101 Occ=0.000000D+00 E= 1.379629D+00
MO Center= -5.3D-01, -4.4D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.250950 2 C s 43 -4.235567 2 C s
119 -2.493188 4 C dxx 64 -2.228882 3 Cl s
146 2.140134 7 H s 136 2.124519 6 H s
6 -2.034644 1 C s 24 -2.037996 1 C dxx
58 -1.864361 2 C dzz 27 -1.841926 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.401019D+00
MO Center= -4.5D-01, -6.5D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.997082 1 C s 10 -2.571969 1 C s
35 -2.207153 2 C s 53 -2.072582 2 C dxx
11 1.880760 1 C px 123 -1.737009 4 C dyz
43 -1.680497 2 C s 40 -1.654618 2 C px
101 1.639214 4 C s 106 1.536966 4 C px
Vector 103 Occ=0.000000D+00 E= 1.432110D+00
MO Center= -3.1D-01, -9.9D-01, -4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.514391 2 C s 10 5.950467 1 C s
43 -3.405714 2 C s 105 3.195313 4 C s
101 -3.176469 4 C s 122 -2.862763 4 C dyy
120 2.394750 4 C dxy 80 2.372746 3 Cl s
109 -2.362103 4 C s 56 2.334333 2 C dyy
Vector 104 Occ=0.000000D+00 E= 1.462019D+00
MO Center= -4.0D-01, -4.7D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.235674 2 C s 105 -2.845286 4 C s
43 2.198259 2 C s 57 2.101374 2 C dyz
6 -1.773356 1 C s 56 -1.719355 2 C dyy
35 -1.629087 2 C s 24 -1.595684 1 C dxx
147 1.592162 7 H s 41 -1.458039 2 C py
Vector 105 Occ=0.000000D+00 E= 1.473603D+00
MO Center= -5.3D-01, -4.4D-01, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.498633 2 C s 10 -7.269116 1 C s
39 5.683476 2 C s 109 -4.877433 4 C s
29 3.952567 1 C dzz 6 3.552835 1 C s
14 -3.015401 1 C s 177 -3.023106 10 H s
80 -2.828423 3 Cl s 24 2.633371 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.488228D+00
MO Center= -1.2D+00, -4.7D-01, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.958629 8 H s 14 3.630661 1 C s
13 2.929879 1 C pz 10 -2.480673 1 C s
176 2.458421 10 H s 157 -2.389196 8 H s
43 -2.319901 2 C s 164 2.228065 8 H pz
29 2.125160 1 C dzz 9 1.941130 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.511328D+00
MO Center= -1.0D-01, -1.0D+00, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.126009 2 C s 43 -8.600272 2 C s
10 -7.548359 1 C s 35 -4.062267 2 C s
6 3.476040 1 C s 14 3.279717 1 C s
58 -3.294056 2 C dzz 56 -3.227072 2 C dyy
126 3.203834 5 H s 120 -2.853739 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.526814D+00
MO Center= -5.6D-01, -7.6D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.975479 1 C s 10 5.727643 1 C s
43 5.670322 2 C s 166 3.755000 9 H s
39 3.723218 2 C s 105 -3.656978 4 C s
6 -3.461295 1 C s 27 -2.699527 1 C dyy
29 -2.534023 1 C dzz 12 2.017366 1 C py
Vector 109 Occ=0.000000D+00 E= 1.545915D+00
MO Center= -2.9D-01, -9.1D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.086587 1 C s 39 -3.089280 2 C s
166 3.091088 9 H s 105 3.035407 4 C s
25 -2.616566 1 C dxy 6 -2.208561 1 C s
27 -2.066359 1 C dyy 26 -1.960727 1 C dxz
54 -1.955399 2 C dxy 107 -1.915427 4 C py
Vector 110 Occ=0.000000D+00 E= 1.563182D+00
MO Center= 2.0D-01, -7.1D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.928119 4 C s 43 8.835642 2 C s
109 -8.494866 4 C s 122 -4.298309 4 C dyy
39 -3.784763 2 C s 35 3.267991 2 C s
176 -3.234080 10 H s 58 3.081808 2 C dzz
126 2.715083 5 H s 101 -2.650527 4 C s
Vector 111 Occ=0.000000D+00 E= 1.599963D+00
MO Center= -3.8D-01, -6.5D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.033887 2 C s 109 -7.253333 4 C s
39 -5.700244 2 C s 14 -4.432564 1 C s
80 -4.143844 3 Cl s 35 3.993707 2 C s
10 3.797630 1 C s 176 -3.664949 10 H s
105 -3.314972 4 C s 58 3.198835 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.619795D+00
MO Center= -4.4D-01, -6.0D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.707564 2 C s 10 -8.131012 1 C s
43 -4.395247 2 C s 56 -3.271608 2 C dyy
105 -2.941951 4 C s 35 -2.910875 2 C s
58 -2.855663 2 C dzz 109 2.805210 4 C s
54 -2.340203 2 C dxy 53 -2.054521 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.638302D+00
MO Center= -1.3D+00, -3.5D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.679787 2 C s 14 8.291148 1 C s
105 -6.253158 4 C s 43 -4.377779 2 C s
35 -3.997113 2 C s 58 -3.281093 2 C dzz
11 -2.877245 1 C px 55 2.850829 2 C dxz
56 -2.685903 2 C dyy 147 -2.604148 7 H s
Vector 114 Occ=0.000000D+00 E= 1.697938D+00
MO Center= -7.6D-01, -8.2D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.518135 1 C s 14 5.381934 1 C s
39 5.395104 2 C s 10 -5.097831 1 C s
27 4.139928 1 C dyy 146 -3.915430 7 H s
109 -3.539792 4 C s 136 3.552290 6 H s
29 3.051640 1 C dzz 64 -3.018480 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.774487D+00
MO Center= -8.6D-02, -7.1D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.478671 3 Cl s 101 -4.329146 4 C s
126 4.201323 5 H s 136 3.945079 6 H s
39 -3.569695 2 C s 119 -3.572662 4 C dxx
122 -3.077268 4 C dyy 53 3.035328 2 C dxx
120 -2.881295 4 C dxy 55 2.329489 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806036D+00
MO Center= 5.5D-01, 9.0D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.407505 3 Cl s 80 -6.589946 3 Cl s
39 -5.542652 2 C s 95 -4.916133 3 Cl dzz
90 -4.830832 3 Cl dxx 93 -4.807877 3 Cl dyy
43 3.386604 2 C s 35 2.348577 2 C s
63 -1.802582 3 Cl s 58 1.758215 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.356921D+00
MO Center= 4.2D-01, 9.3D-01, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.135649 1 C s 74 1.936985 3 Cl px
39 1.885699 2 C s 71 -1.732994 3 Cl px
10 -1.264306 1 C s 77 -1.154921 3 Cl px
109 -0.965201 4 C s 44 0.813886 2 C px
65 0.675640 3 Cl px 35 -0.652766 2 C s
Vector 118 Occ=0.000000D+00 E= 2.370507D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.782109 2 C s 109 -2.466881 4 C s
76 1.729968 3 Cl pz 73 -1.546921 3 Cl pz
75 -1.364066 3 Cl py 72 1.212335 3 Cl py
79 -1.051003 3 Cl pz 80 -1.042923 3 Cl s
39 -0.983726 2 C s 78 0.820710 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.449755D+00
MO Center= 5.0D-01, 8.9D-01, 4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.125749 2 C s 43 3.118637 2 C s
14 -2.158347 1 C s 10 -2.003792 1 C s
109 -1.644196 4 C s 105 -1.379262 4 C s
46 1.078793 2 C pz 85 0.902919 3 Cl dxy
6 0.763256 1 C s 64 -0.702678 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474125D+00
MO Center= 5.3D-01, 9.1D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.059957 2 C s 105 -2.357549 4 C s
80 -1.784788 3 Cl s 109 -1.238221 4 C s
10 1.154997 1 C s 41 -1.091131 2 C py
39 0.982325 2 C s 86 -0.986710 3 Cl dxz
46 0.931000 2 C pz 88 0.799795 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.511773D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.573159 2 C s 14 -2.072685 1 C s
80 -1.822813 3 Cl s 75 -1.635005 3 Cl py
42 -1.439184 2 C pz 72 1.174656 3 Cl py
76 -1.082195 3 Cl pz 86 1.011367 3 Cl dxz
45 0.921517 2 C py 10 -0.839030 1 C s
Vector 122 Occ=0.000000D+00 E= 2.540880D+00
MO Center= 7.4D-02, 7.0D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.371350 2 C px 156 1.351994 8 H s
39 1.338291 2 C s 10 -1.214512 1 C s
14 0.971774 1 C s 85 0.970871 3 Cl dxy
88 -0.890194 3 Cl dyz 80 -0.867061 3 Cl s
91 -0.837689 3 Cl dxy 86 0.803438 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.591681D+00
MO Center= 5.2D-01, 8.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.130132 2 C s 105 -1.391483 4 C s
41 -1.109568 2 C py 64 -1.074306 3 Cl s
95 1.060176 3 Cl dzz 42 1.046700 2 C pz
110 0.866298 4 C px 56 -0.842487 2 C dyy
87 0.793713 3 Cl dyy 89 -0.788155 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.669121D+00
MO Center= -9.9D-01, -1.1D-01, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.602981 2 C s 39 -3.683644 2 C s
109 -3.073777 4 C s 14 -2.887163 1 C s
146 -2.764395 7 H s 176 2.418862 10 H s
13 -1.949663 1 C pz 156 1.781774 8 H s
166 -1.723919 9 H s 6 1.422500 1 C s
Vector 125 Occ=0.000000D+00 E= 2.745079D+00
MO Center= -2.7D-02, -6.1D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.508426 4 C s 43 -4.971203 2 C s
64 4.120123 3 Cl s 136 3.198066 6 H s
166 -2.602525 9 H s 101 -1.967589 4 C s
126 1.945307 5 H s 39 -1.578583 2 C s
45 1.559990 2 C py 41 -1.474946 2 C py
Vector 126 Occ=0.000000D+00 E= 2.750278D+00
MO Center= -9.0D-02, 9.6D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.464141 3 Cl s 39 3.173843 2 C s
43 3.052377 2 C s 14 -2.112335 1 C s
166 -1.786562 9 H s 42 1.482464 2 C pz
126 -1.400301 5 H s 146 1.399263 7 H s
12 -1.278453 1 C py 94 -1.258744 3 Cl dyz
Vector 127 Occ=0.000000D+00 E= 2.808383D+00
MO Center= 1.0D-02, -8.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.065805 3 Cl s 126 -3.792254 5 H s
101 2.388741 4 C s 136 -2.081511 6 H s
119 1.543604 4 C dxx 109 -1.523025 4 C s
122 1.407287 4 C dyy 146 1.330174 7 H s
133 -1.213192 5 H py 10 -1.186576 1 C s
Vector 128 Occ=0.000000D+00 E= 2.858231D+00
MO Center= 6.0D-02, -8.3D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.042288 2 C s 176 2.985850 10 H s
14 -2.578712 1 C s 39 -2.432770 2 C s
156 -2.163995 8 H s 10 2.016794 1 C s
146 -1.252268 7 H s 64 1.099180 3 Cl s
104 1.052512 4 C pz 41 -0.990452 2 C py
Vector 129 Occ=0.000000D+00 E= 2.887370D+00
MO Center= 8.1D-02, -1.0D+00, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.148887 6 H s 126 2.933455 5 H s
106 2.658027 4 C px 146 2.518464 7 H s
43 -1.953719 2 C s 110 -1.958990 4 C px
14 1.745226 1 C s 109 1.508123 4 C s
138 1.491503 6 H s 12 -1.364207 1 C py
Vector 130 Occ=0.000000D+00 E= 2.960567D+00
MO Center= -4.3D-01, -6.2D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.695623 1 C s 43 -3.554227 2 C s
166 2.828711 9 H s 136 2.234582 6 H s
10 -2.050684 1 C s 176 1.956411 10 H s
101 -1.602197 4 C s 126 1.486957 5 H s
109 1.406259 4 C s 122 -1.336856 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.991967D+00
MO Center= -5.2D-02, -7.6D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.038873 10 H s 156 -2.547476 8 H s
43 2.519622 2 C s 14 -1.640716 1 C s
35 -1.465902 2 C s 136 -1.257211 6 H s
53 -1.241910 2 C dxx 101 1.245548 4 C s
6 1.176899 1 C s 178 -1.071535 10 H s
Vector 132 Occ=0.000000D+00 E= 3.038166D+00
MO Center= -5.1D-01, -6.5D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.845175 1 C s 156 -2.743974 8 H s
166 -2.124793 9 H s 14 -1.215753 1 C s
6 1.110234 1 C s 126 1.078768 5 H s
105 -1.030834 4 C s 146 -1.006070 7 H s
164 0.973545 8 H pz 24 0.928027 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.160631D+00
MO Center= -5.7D-01, -5.9D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.535431 7 H s 10 -1.820015 1 C s
136 1.557364 6 H s 12 -1.163618 1 C py
105 -1.061521 4 C s 80 -0.902734 3 Cl s
25 0.778278 1 C dxy 101 -0.698314 4 C s
145 -0.674791 7 H s 8 -0.665093 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211002D+00
MO Center= -1.4D+00, -4.7D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.338832 2 C s 156 1.954879 8 H s
166 -1.827726 9 H s 13 -1.390680 1 C pz
26 1.261224 1 C dxz 109 -1.236807 4 C s
146 -0.991729 7 H s 39 -0.977051 2 C s
17 0.963368 1 C pz 28 0.883546 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.247059D+00
MO Center= -6.2D-01, -4.7D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.707763 9 H s 126 1.640349 5 H s
109 -1.485059 4 C s 10 -0.997788 1 C s
103 0.974884 4 C py 25 -0.955226 1 C dxy
122 -0.922534 4 C dyy 19 0.806665 1 C dxy
146 -0.782977 7 H s 12 0.755474 1 C py
Vector 136 Occ=0.000000D+00 E= 3.285265D+00
MO Center= 2.3D-02, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.558348 2 C s 109 -2.167107 4 C s
10 0.933563 1 C s 64 -0.921721 3 Cl s
115 -0.832070 4 C dxz 156 -0.830018 8 H s
123 0.798469 4 C dyz 41 -0.792314 2 C py
107 -0.760772 4 C py 146 -0.758925 7 H s
Vector 137 Occ=0.000000D+00 E= 3.360504D+00
MO Center= 2.3D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.746095 2 C s 10 -3.023954 1 C s
109 -2.579308 4 C s 14 -1.951839 1 C s
120 1.649379 4 C dxy 40 -1.441965 2 C px
39 1.288810 2 C s 127 1.167519 5 H s
41 -1.080975 2 C py 110 1.030325 4 C px
Vector 138 Occ=0.000000D+00 E= 3.421840D+00
MO Center= -2.8D-01, -6.8D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.513262 1 C s 43 -2.078700 2 C s
40 1.842620 2 C px 11 1.775946 1 C px
109 1.419933 4 C s 53 -1.285128 2 C dxx
64 -1.284197 3 Cl s 156 -1.241010 8 H s
24 1.189970 1 C dxx 35 -1.159234 2 C s
Vector 139 Occ=0.000000D+00 E= 3.434099D+00
MO Center= 2.8D-01, -1.2D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.882076 2 C s 42 -1.773364 2 C pz
105 -1.638200 4 C s 176 -1.444357 10 H s
14 -1.095457 1 C s 177 -1.059476 10 H s
39 -1.000145 2 C s 115 1.002262 4 C dxz
121 -0.994973 4 C dxz 117 -0.936432 4 C dyz
Vector 140 Occ=0.000000D+00 E= 3.447359D+00
MO Center= -1.1D-01, -5.7D-01, -2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.631401 2 C s 105 -3.025680 4 C s
176 2.755414 10 H s 10 -2.436514 1 C s
42 2.310149 2 C pz 57 2.033528 2 C dyz
38 1.878837 2 C pz 101 1.798306 4 C s
58 -1.574253 2 C dzz 35 -1.440478 2 C s
Vector 141 Occ=0.000000D+00 E= 3.488866D+00
MO Center= -9.2D-01, -3.8D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.552825 1 C s 11 2.938431 1 C px
40 2.768582 2 C px 39 -2.517803 2 C s
27 -1.983855 1 C dyy 105 -1.935705 4 C s
7 1.912528 1 C px 6 -1.803406 1 C s
109 1.769152 4 C s 146 1.713629 7 H s
Vector 142 Occ=0.000000D+00 E= 3.493929D+00
MO Center= -1.1D-01, -9.0D-01, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632651 2 C s 105 3.275981 4 C s
109 -2.662445 4 C s 41 2.574776 2 C py
6 2.171474 1 C s 14 -1.860439 1 C s
39 -1.819633 2 C s 29 1.510207 1 C dzz
42 -1.413052 2 C pz 146 -1.389138 7 H s
Vector 143 Occ=0.000000D+00 E= 3.521106D+00
MO Center= -9.1D-01, -6.5D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.908864 2 C s 105 -1.411761 4 C s
41 -1.391393 2 C py 14 -1.376753 1 C s
28 -1.290747 1 C dyz 26 1.234070 1 C dxz
25 1.090228 1 C dxy 22 1.020400 1 C dyz
80 -0.841560 3 Cl s 55 0.836219 2 C dxz
Vector 144 Occ=0.000000D+00 E= 3.557660D+00
MO Center= -7.6D-01, -5.3D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.525143 2 C s 10 -1.786247 1 C s
43 -1.699138 2 C s 166 1.664803 9 H s
41 -1.592863 2 C py 12 1.508792 1 C py
9 1.480992 1 C pz 109 1.419212 4 C s
105 -1.116175 4 C s 57 -1.018582 2 C dyz
Vector 145 Occ=0.000000D+00 E= 3.563695D+00
MO Center= -8.3D-01, -4.2D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.856589 2 C s 109 -2.429412 4 C s
42 -2.018388 2 C pz 13 1.959871 1 C pz
40 -1.854776 2 C px 156 -1.464127 8 H s
176 -1.310871 10 H s 26 1.236779 1 C dxz
80 -1.238988 3 Cl s 136 -1.239096 6 H s
Vector 146 Occ=0.000000D+00 E= 3.615929D+00
MO Center= -1.1D-01, -6.1D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.215784 2 C s 109 -2.090871 4 C s
55 1.758188 2 C dxz 49 -1.187448 2 C dxz
58 1.154501 2 C dzz 41 1.005128 2 C py
12 -0.975187 1 C py 25 -0.899309 1 C dxy
102 -0.881513 4 C px 46 0.858791 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.623632D+00
MO Center= -2.8D-01, -4.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.295152 2 C s 14 -2.821701 1 C s
6 2.740870 1 C s 166 -2.692501 9 H s
146 -2.278205 7 H s 176 -2.282691 10 H s
27 1.967444 1 C dyy 40 1.567779 2 C px
54 1.552990 2 C dxy 126 1.552492 5 H s
Vector 148 Occ=0.000000D+00 E= 3.675679D+00
MO Center= -8.8D-01, -3.8D-01, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.061567 8 H s 43 -2.758680 2 C s
109 2.306360 4 C s 146 -2.195428 7 H s
9 -2.162342 1 C pz 8 1.636847 1 C py
26 1.526454 1 C dxz 164 -1.382018 8 H pz
126 1.277277 5 H s 29 -1.260651 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.679075D+00
MO Center= -2.8D-01, -5.6D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.472410 2 C s 105 -3.076103 4 C s
156 -2.702356 8 H s 54 -2.489971 2 C dxy
107 -2.100413 4 C py 41 -1.822174 2 C py
29 1.677518 1 C dzz 40 1.672615 2 C px
6 1.619420 1 C s 122 -1.611790 4 C dyy
Vector 150 Occ=0.000000D+00 E= 3.725799D+00
MO Center= -8.0D-01, -4.7D-01, -4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.386054 9 H s 43 3.315963 2 C s
28 -2.884807 1 C dyz 8 2.285674 1 C py
146 -2.199655 7 H s 12 1.993730 1 C py
57 1.871530 2 C dyz 126 1.494104 5 H s
14 -1.391733 1 C s 103 1.353375 4 C py
Vector 151 Occ=0.000000D+00 E= 3.802093D+00
MO Center= -2.3D-01, -7.1D-01, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.011197 2 C s 126 -3.331139 5 H s
120 2.849401 4 C dxy 176 -2.793277 10 H s
55 -2.578892 2 C dxz 109 -2.460887 4 C s
101 2.380698 4 C s 122 2.031131 4 C dyy
146 -2.027592 7 H s 39 -1.978883 2 C s
Vector 152 Occ=0.000000D+00 E= 3.819032D+00
MO Center= -1.5D+00, -5.1D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.622142 2 C s 126 1.582045 5 H s
136 1.584823 6 H s 39 1.539397 2 C s
101 -1.340686 4 C s 109 1.346772 4 C s
119 -1.344347 4 C dxx 176 1.205056 10 H s
58 -1.198006 2 C dzz 35 -1.152779 2 C s
Vector 153 Occ=0.000000D+00 E= 3.851086D+00
MO Center= -2.2D-01, -1.1D+00, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.202919 2 C s 136 -4.465011 6 H s
109 -4.118741 4 C s 119 3.217219 4 C dxx
102 2.468809 4 C px 39 -2.409797 2 C s
101 2.103378 4 C s 121 2.013940 4 C dxz
58 1.854454 2 C dzz 35 1.717701 2 C s
Vector 154 Occ=0.000000D+00 E= 3.936184D+00
MO Center= -7.6D-01, -7.1D-01, -5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.385232 2 C s 14 4.122124 1 C s
176 1.455567 10 H s 105 1.337186 4 C s
11 -1.206537 1 C px 40 -1.064644 2 C px
177 1.013223 10 H s 55 0.979820 2 C dxz
7 -0.945028 1 C px 15 0.944550 1 C px
Vector 155 Occ=0.000000D+00 E= 3.954561D+00
MO Center= -3.9D-01, -1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.602323 2 C s 109 -2.018049 4 C s
14 -1.644377 1 C s 39 1.540247 2 C s
10 -0.885417 1 C s 105 -0.841404 4 C s
106 0.714731 4 C px 25 -0.651652 1 C dxy
127 0.646922 5 H s 102 -0.622317 4 C px
Vector 156 Occ=0.000000D+00 E= 3.990878D+00
MO Center= 2.8D-01, -1.9D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.706382 2 C s 105 0.997283 4 C s
131 -0.910891 5 H pz 109 -0.783221 4 C s
134 0.774861 5 H pz 108 -0.701868 4 C pz
11 -0.667237 1 C px 120 -0.654772 4 C dxy
80 -0.607054 3 Cl s 64 -0.569490 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.023299D+00
MO Center= 9.1D-01, -1.7D+00, 1.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.460846 1 C s 43 1.384974 2 C s
80 -1.193199 3 Cl s 109 -1.080959 4 C s
141 -0.859202 6 H pz 115 0.791779 4 C dxz
144 0.769455 6 H pz 121 -0.756941 4 C dxz
44 0.624235 2 C px 10 -0.537597 1 C s
Vector 158 Occ=0.000000D+00 E= 4.047452D+00
MO Center= -1.0D+00, -4.3D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.936809 1 C s 43 -2.812055 2 C s
105 1.591124 4 C s 146 -1.317996 7 H s
11 -1.118344 1 C px 39 -1.118728 2 C s
6 0.934852 1 C s 126 0.920096 5 H s
101 -0.895772 4 C s 7 -0.845844 1 C px
Vector 159 Occ=0.000000D+00 E= 4.065217D+00
MO Center= -1.1D+00, -5.5D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.760148 2 C s 109 -1.272144 4 C s
120 1.063756 4 C dxy 46 1.011346 2 C pz
64 -1.011864 3 Cl s 105 -0.969940 4 C s
126 -0.946961 5 H s 55 -0.842406 2 C dxz
80 -0.777070 3 Cl s 42 0.704032 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.099735D+00
MO Center= -2.5D-01, -4.3D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.556287 2 C s 105 -2.615516 4 C s
41 -1.912762 2 C py 14 1.610314 1 C s
35 -1.191268 2 C s 107 -1.067481 4 C py
43 -1.045641 2 C s 176 1.007229 10 H s
58 -0.960759 2 C dzz 136 0.930652 6 H s
Vector 161 Occ=0.000000D+00 E= 4.119843D+00
MO Center= -6.3D-01, -4.5D-01, -6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.084052 2 C pz 64 -0.942736 3 Cl s
107 -0.939459 4 C py 136 -0.934368 6 H s
119 0.838014 4 C dxx 40 0.824819 2 C px
166 0.803740 9 H s 102 0.706287 4 C px
9 0.639917 1 C pz 146 0.605277 7 H s
Vector 162 Occ=0.000000D+00 E= 4.130849D+00
MO Center= -9.4D-01, -2.0D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.333797 1 C pz 10 0.962287 1 C s
182 -0.900456 10 H px 40 0.855323 2 C px
157 -0.855982 8 H s 179 0.766930 10 H px
154 -0.649770 7 H pz 151 0.643372 7 H pz
105 -0.574923 4 C s 174 -0.482215 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.145875D+00
MO Center= -5.4D-01, -7.2D-01, -6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.658561 2 C py 101 0.858309 4 C s
12 -0.738941 1 C py 183 -0.708102 10 H py
14 0.635322 1 C s 180 0.636092 10 H py
122 0.614115 4 C dyy 176 -0.608816 10 H s
40 -0.595998 2 C px 109 -0.576418 4 C s
Vector 164 Occ=0.000000D+00 E= 4.203617D+00
MO Center= -5.1D-01, -9.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.945643 2 C s 105 -1.297032 4 C s
14 -1.250044 1 C s 10 -1.078712 1 C s
12 1.062212 1 C py 106 1.035907 4 C px
107 -1.038836 4 C py 43 0.879778 2 C s
40 -0.865403 2 C px 64 -0.695861 3 Cl s
Vector 165 Occ=0.000000D+00 E= 4.250720D+00
MO Center= -5.2D-01, -8.4D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.793610 2 C s 39 4.564681 2 C s
105 -3.414226 4 C s 80 -2.350031 3 Cl s
109 -1.552714 4 C s 10 -1.536849 1 C s
11 -1.389821 1 C px 103 1.234471 4 C py
126 1.234549 5 H s 177 -1.210725 10 H s
Vector 166 Occ=0.000000D+00 E= 4.296581D+00
MO Center= -1.5D+00, -4.8D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.441532 2 C s 10 2.237983 1 C s
14 1.671439 1 C s 109 -1.551920 4 C s
136 1.348383 6 H s 64 -1.196450 3 Cl s
40 -1.152863 2 C px 146 -1.152915 7 H s
119 -1.139353 4 C dxx 156 -1.139309 8 H s
Vector 167 Occ=0.000000D+00 E= 4.565953D+00
MO Center= -2.0D-01, -7.0D-01, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.544512 3 Cl s 63 2.374227 3 Cl s
43 2.356147 2 C s 80 -1.940553 3 Cl s
14 1.900527 1 C s 105 1.706138 4 C s
93 -1.471883 3 Cl dyy 126 -1.456792 5 H s
95 -1.405673 3 Cl dzz 90 -1.378324 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.596518D+00
MO Center= 4.5D-01, 8.5D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.721037 3 Cl s 63 6.503356 3 Cl s
90 -4.135790 3 Cl dxx 95 -4.088445 3 Cl dzz
93 -4.042957 3 Cl dyy 62 -3.520954 3 Cl s
87 -3.083878 3 Cl dyy 89 -3.075966 3 Cl dzz
84 -3.058271 3 Cl dxx 80 -2.846679 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.825255D+00
MO Center= -2.4D-01, -8.9D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.506646 2 C px 7 1.276680 1 C px
105 -1.108377 4 C s 43 -1.026512 2 C s
40 0.996464 2 C px 6 0.961790 1 C s
39 0.931598 2 C s 24 0.924723 1 C dxx
103 -0.878153 4 C py 14 0.794936 1 C s
Vector 170 Occ=0.000000D+00 E= 4.925022D+00
MO Center= 3.0D-02, -6.7D-01, -6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.769199 2 C s 14 -1.970432 1 C s
109 -1.824766 4 C s 101 -1.305923 4 C s
119 -1.091712 4 C dxx 37 -1.055227 2 C py
56 1.031386 2 C dyy 80 -1.019856 3 Cl s
103 -1.020794 4 C py 122 -1.010395 4 C dyy
Vector 171 Occ=0.000000D+00 E= 4.999035D+00
MO Center= 4.4D-01, -1.6D+00, -8.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.162025 4 C px 110 -1.150233 4 C px
137 1.154638 6 H s 127 -0.988735 5 H s
139 0.911622 6 H px 64 0.750976 3 Cl s
138 0.633163 6 H s 116 -0.626094 4 C dyy
45 0.621901 2 C py 113 0.600195 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.029538D+00
MO Center= -1.3D+00, -7.6D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.610636 2 C s 8 -1.232829 1 C py
166 -1.158605 9 H s 22 1.033151 1 C dyz
80 -0.881891 3 Cl s 146 0.864830 7 H s
9 -0.821206 1 C pz 14 -0.797442 1 C s
54 -0.794790 2 C dxy 19 0.727302 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050979D+00
MO Center= -1.7D+00, -9.1D-02, -2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.256811 2 C s 109 -2.681153 4 C s
39 -1.554108 2 C s 9 -1.203907 1 C pz
14 -1.057865 1 C s 8 0.998732 1 C py
146 -0.989160 7 H s 55 -0.956260 2 C dxz
156 0.941476 8 H s 161 -0.836094 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.724343D+00
MO Center= 2.4D-01, -8.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.112217 2 C s 43 -5.549540 2 C s
101 5.021822 4 C s 35 4.245243 2 C s
105 3.458787 4 C s 14 2.416449 1 C s
50 -2.394066 2 C dyy 47 -2.365013 2 C dxx
52 -2.373620 2 C dzz 56 -2.318863 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796204D+00
MO Center= -1.0D+00, -4.5D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.819561 1 C s 6 5.734117 1 C s
39 3.797128 2 C s 105 -3.391689 4 C s
18 -2.729775 1 C dxx 21 -2.722828 1 C dyy
23 -2.729692 1 C dzz 35 2.485117 2 C s
27 -2.163809 1 C dyy 24 -2.134631 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.832216D+00
MO Center= -2.4D-01, -8.1D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.837367 2 C s 105 -5.266292 4 C s
10 -5.025962 1 C s 101 -3.981549 4 C s
6 -3.197716 1 C s 35 3.143892 2 C s
113 2.040424 4 C dxx 118 2.041426 4 C dzz
116 2.003486 4 C dyy 52 -1.782045 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440811D+01
MO Center= 6.1D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.989010 3 Cl s 63 4.804776 3 Cl s
61 -3.154028 3 Cl s 84 -2.575274 3 Cl dxx
87 -2.578690 3 Cl dyy 89 -2.576637 3 Cl dzz
90 -1.993902 3 Cl dxx 95 -1.988854 3 Cl dzz
93 -1.975879 3 Cl dyy 80 -1.477860 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613325D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.863450 3 Cl pz 67 2.838977 3 Cl pz
73 -2.041277 3 Cl pz 43 1.576615 2 C s
68 -1.497929 3 Cl px 65 -1.485026 3 Cl px
69 -1.230639 3 Cl py 66 -1.219991 3 Cl py
76 1.121370 3 Cl pz 71 1.066251 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617927D+01
MO Center= 6.1D-01, 1.1D+00, 5.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.803405 3 Cl px 65 2.780414 3 Cl px
71 -2.002283 3 Cl px 69 -1.927838 3 Cl py
66 -1.912137 3 Cl py 72 1.378734 3 Cl py
74 1.102219 3 Cl px 109 -0.891282 4 C s
75 -0.768081 3 Cl py 43 0.693363 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731486D+01
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.683877 3 Cl py 69 2.677572 3 Cl py
72 -2.099863 3 Cl py 43 -1.887960 2 C s
67 1.893668 3 Cl pz 70 1.889024 3 Cl pz
39 1.721453 2 C s 75 1.576912 3 Cl py
73 -1.484115 3 Cl pz 65 1.413574 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469001D+01
MO Center= 4.8D-01, -1.4D+00, -1.3D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.965649 4 C s 101 5.733705 4 C s
43 -5.094274 2 C s 97 -4.165325 4 C s
39 3.832848 2 C s 14 2.598011 1 C s
118 -2.535780 4 C dzz 116 -2.516704 4 C dyy
113 -2.499677 4 C dxx 124 -2.440058 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497512D+01
MO Center= -1.3D+00, -3.3D-01, -4.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.605591 1 C s 6 5.554997 1 C s
2 -4.200310 1 C s 39 3.598520 2 C s
18 -2.566802 1 C dxx 24 -2.579032 1 C dxx
21 -2.538963 1 C dyy 23 -2.545906 1 C dzz
27 -2.464492 1 C dyy 105 -2.435716 4 C s
Vector 183 Occ=0.000000D+00 E= 3.537814D+01
MO Center= -1.8D-01, -4.2D-01, -4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.463951 2 C s 10 -5.214558 1 C s
105 -4.376758 4 C s 35 4.243099 2 C s
31 -4.019567 2 C s 56 -3.023098 2 C dyy
53 -2.970353 2 C dxx 58 -2.981802 2 C dzz
52 -2.476499 2 C dzz 47 -2.439726 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214107D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978659 3 Cl s 61 -1.764227 3 Cl s
59 -1.555368 3 Cl s 64 1.147050 3 Cl s
63 1.091149 3 Cl s 62 0.779589 3 Cl s
84 -0.618356 3 Cl dxx 87 -0.619065 3 Cl dyy
89 -0.618588 3 Cl dzz 90 -0.452937 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.788 0.789 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.995 0.992 0.992 0.993 0.996 0.994 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.895 0.987 0.796 0.784 0.973 0.966 0.779 0.772 0.987 0.934
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.824 0.781 0.901 0.853 0.933 0.801 0.929 0.470 0.801 0.736
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.538 0.951 0.939 0.967 0.990 0.975 0.982 0.978 0.990 0.898
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.919 0.968 0.992 0.994 0.931 0.932 0.983 0.979 0.984 0.978
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.862 0.934 0.897 0.733 0.748 0.812 0.798 0.900 0.899 0.923
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.938 0.937 0.949 0.958 0.959 0.962 0.978 0.983 0.996 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.991 0.994 0.995 0.985 0.958 0.950 0.997 0.985 0.998 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 0.989 0.990 0.999 0.993 0.905 0.905 0.997 0.992 0.993 0.986
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.985 0.995 0.996 0.979 0.966 0.983 0.967 0.926 0.918 0.954
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.955 0.988 0.998 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.990 0.998 0.996 0.974 0.994 0.994
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 135 137 139 138 140
overlap 0.978 0.997 0.981 0.914 0.672 0.706 0.957 0.924 0.959 0.791
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 149 148 150
overlap 0.778 0.968 0.962 0.935 0.961 0.979 0.969 0.839 0.858 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.992 0.983 0.986 0.929 0.926 0.888 0.915 0.987 0.975 0.927
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.927 0.985 0.988 0.939 0.954 0.996 0.979 0.991 0.962 0.903
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.894 0.952 0.999 0.934 0.893 0.899 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.11411957 y = 0.16099586 z = 0.07039107
moments of inertia (a.u.)
------------------
361.954741057269 -58.338829494166 -77.986533724270
-58.338829494166 281.417291522512 -87.082022681423
-77.986533724270 -87.082022681423 503.148492195704
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.355625 -0.740109 0.196081 0.188404
1 0 1 0 -0.637230 0.771257 -1.942145 0.533658
1 0 0 1 -0.525545 -0.008347 -0.076743 -0.440455
2 2 0 0 -23.948610 -77.887308 -75.985127 129.923826
2 1 1 0 -0.407059 -12.397294 -15.138848 27.129083
2 1 0 1 0.283240 -21.301381 -21.831378 43.415999
2 0 2 0 -24.514298 -98.757199 -89.512706 163.755607
2 0 1 1 0.026313 -22.065128 -22.096222 44.187663
2 0 0 2 -24.619334 -35.010260 -32.554831 42.945758
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.943961 -0.541483 -0.868136 -0.000003 0.000300 0.000778
2 C -0.076414 -0.553375 -0.961971 0.000497 -0.000587 0.000194
3 Cl 1.141319 2.020737 0.979992 0.000267 0.000262 -0.000721
4 C 1.045382 -2.966946 -0.120798 0.000133 0.000168 0.000947
5 H 0.053461 -4.705473 -0.519545 0.000446 -0.000101 -0.001032
6 H 2.970404 -3.041236 0.530891 -0.001033 0.000179 0.000104
7 H -3.683900 1.274373 -1.482091 0.000399 -0.000193 0.000205
8 H -3.601308 -0.919548 1.044506 -0.000403 -0.000176 -0.000500
9 H -3.673377 -2.015724 -2.113979 -0.000298 -0.000193 0.000121
10 H 0.570661 -0.040442 -2.854666 -0.000003 0.000342 -0.000097
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.97 |
----------------------------------------
| WALL | 0.06 | 35.97 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -578.04541770 -7.4D-05 0.00095 0.00026 0.00992 0.02861 1079.7
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 1.51827 0.00032
2 Stretch 1 7 1.08730 -0.00038
3 Stretch 1 8 1.08877 -0.00030
4 Stretch 1 9 1.09190 0.00017
5 Stretch 2 3 1.82395 -0.00012
6 Stretch 2 4 1.47709 -0.00039
7 Stretch 2 10 1.09274 0.00017
8 Stretch 4 5 1.08001 0.00007
9 Stretch 4 6 1.07619 -0.00095
10 Bend 1 2 3 109.36492 0.00005
11 Bend 1 2 4 113.29095 -0.00020
12 Bend 1 2 10 110.00699 0.00013
13 Bend 2 1 7 110.72084 -0.00030
14 Bend 2 1 8 110.42362 0.00040
15 Bend 2 1 9 109.30542 0.00017
16 Bend 2 4 5 118.83952 -0.00006
17 Bend 2 4 6 120.56857 -0.00003
18 Bend 3 2 4 109.51075 0.00021
19 Bend 3 2 10 102.72052 -0.00028
20 Bend 4 2 10 111.41145 0.00008
21 Bend 5 4 6 119.44143 0.00004
22 Bend 7 1 8 108.97206 -0.00005
23 Bend 7 1 9 108.88719 0.00006
24 Bend 8 1 9 108.48485 -0.00029
25 Torsion 1 2 4 5 34.06115 0.00035
26 Torsion 1 2 4 6 -158.26494 0.00013
27 Torsion 3 2 1 7 56.91039 -0.00015
28 Torsion 3 2 1 8 -63.87120 -0.00016
29 Torsion 3 2 1 9 176.85924 -0.00016
30 Torsion 3 2 4 5 156.44075 0.00044
31 Torsion 3 2 4 6 -35.88534 0.00022
32 Torsion 4 2 1 7 179.37102 0.00002
33 Torsion 4 2 1 8 58.58943 0.00001
34 Torsion 4 2 1 9 -60.68013 0.00002
35 Torsion 5 4 2 10 -90.61283 0.00027
36 Torsion 6 4 2 10 77.06108 0.00005
37 Torsion 7 1 2 10 -55.19815 0.00007
38 Torsion 8 1 2 10 -175.97974 0.00007
39 Torsion 9 1 2 10 64.75070 0.00007
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1079.5
Time prior to 1st pass: 1079.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0454333138 -7.35D+02 3.74D-05 1.59D-05 1102.0
3.00D-05 1.20D-05
d= 0,ls=0.0,diis 2 -578.0454450713 -1.18D-05 1.13D-05 7.29D-07 1124.4
8.25D-06 9.34D-07
d= 0,ls=0.0,diis 3 -578.0454463211 -1.25D-06 4.55D-06 2.05D-07 1146.9
4.70D-06 3.18D-07
d= 0,ls=0.0,diis 4 -578.0454465495 -2.28D-07 3.74D-06 9.11D-08 1169.4
2.67D-06 1.12D-07
Total DFT energy = -578.045446549509
One electron energy = -1103.664245766431
Coulomb energy = 415.663696387008
Exchange-Corr. energy = -46.668270649810
Nuclear repulsion energy = 156.623373479724
Numeric. integr. density = 40.999995321052
Total iterative time = 89.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026557D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061686D+01
MO Center= -4.1D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453192 2 C s
39 0.068885 2 C s 35 0.025986 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056558D+01
MO Center= 5.5D-01, -1.6D+00, -6.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566438 4 C s 97 0.453582 4 C s
105 0.051565 4 C s 101 0.030840 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054768D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566367 1 C s 2 0.453581 1 C s
10 0.052799 1 C s 6 0.030835 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797999D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615766 3 Cl s 61 0.498307 3 Cl s
60 -0.327497 3 Cl s 59 -0.121966 3 Cl s
64 0.025104 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.523192D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940364 3 Cl py 67 0.691579 3 Cl pz
65 0.413033 3 Cl px 69 0.254927 3 Cl py
70 0.187481 3 Cl pz 68 0.111973 3 Cl px
72 0.035032 3 Cl py 73 0.025840 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516500D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.780627 3 Cl py 65 0.732661 3 Cl px
67 0.623753 3 Cl pz 69 -0.211517 3 Cl py
68 0.198520 3 Cl px 70 0.169010 3 Cl pz
72 -0.028100 3 Cl py 71 0.026444 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516427D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.909714 3 Cl px 67 -0.816808 3 Cl pz
68 0.246493 3 Cl px 70 -0.221316 3 Cl pz
66 0.201164 3 Cl py 69 0.054509 3 Cl py
71 0.032808 3 Cl px 73 -0.029477 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.693729D-01
MO Center= 1.4D-01, 1.6D-01, -3.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.436291 3 Cl s 35 0.310081 2 C s
62 -0.255700 3 Cl s 101 0.148937 4 C s
64 0.147258 3 Cl s 6 0.142802 1 C s
61 -0.132742 3 Cl s 31 -0.108591 2 C s
80 0.096232 3 Cl s 105 0.092514 4 C s
Vector 10 Occ=1.000000D+00 E=-8.574885D-01
MO Center= -2.8D-02, 5.0D-02, -4.8D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.479935 3 Cl s 62 -0.280920 3 Cl s
6 -0.230041 1 C s 101 -0.206843 4 C s
64 0.195879 3 Cl s 35 -0.169325 2 C s
61 -0.146287 3 Cl s 105 -0.101232 4 C s
80 0.088471 3 Cl s 2 0.082168 1 C s
Vector 11 Occ=1.000000D+00 E=-7.944992D-01
MO Center= -4.7D-01, -8.5D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.346783 4 C s 6 0.328239 1 C s
105 -0.176778 4 C s 10 0.124156 1 C s
97 0.121192 4 C s 2 -0.115833 1 C s
36 -0.096446 2 C px 96 0.078350 4 C s
1 -0.075613 1 C s 135 -0.069704 6 H s
Vector 12 Occ=1.000000D+00 E=-6.729936D-01
MO Center= -7.7D-02, -5.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334129 2 C s 101 -0.210119 4 C s
63 -0.173837 3 Cl s 6 -0.161562 1 C s
176 0.122381 10 H s 105 -0.117651 4 C s
175 0.111290 10 H s 64 -0.108587 3 Cl s
31 -0.102884 2 C s 62 0.103236 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.526394D-01
MO Center= -2.8D-01, -4.7D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.279011 2 C s 38 -0.192146 2 C pz
109 -0.148456 4 C s 42 -0.138976 2 C pz
9 -0.131018 1 C pz 102 0.131495 4 C px
34 -0.125147 2 C pz 176 0.124798 10 H s
136 0.105190 6 H s 146 0.104681 7 H s
Vector 14 Occ=1.000000D+00 E=-5.421181D-01
MO Center= 8.8D-02, -8.1D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.173457 4 C px 75 -0.157125 3 Cl py
136 0.142279 6 H s 126 -0.138453 5 H s
64 -0.129853 3 Cl s 98 0.121966 4 C px
63 -0.104925 3 Cl s 66 0.103786 3 Cl py
135 0.103862 6 H s 103 0.101799 4 C py
Vector 15 Occ=1.000000D+00 E=-5.127996D-01
MO Center= -5.4D-01, -6.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.178488 4 C py 166 0.156311 9 H s
8 -0.155443 1 C py 74 0.152531 3 Cl px
36 0.139489 2 C px 37 -0.135219 2 C py
126 -0.130088 5 H s 7 -0.121851 1 C px
99 0.122157 4 C py 165 0.112385 9 H s
Vector 16 Occ=1.000000D+00 E=-4.573385D-01
MO Center= -8.3D-01, -5.1D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.197849 1 C pz 156 0.189477 8 H s
36 0.169110 2 C px 7 -0.156243 1 C px
13 0.146902 1 C pz 155 0.139650 8 H s
5 0.135535 1 C pz 40 0.131752 2 C px
43 0.112763 2 C s 76 -0.111219 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.452022D-01
MO Center= -8.7D-01, -3.1D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.211287 1 C py 146 0.202162 7 H s
12 0.168902 1 C py 145 0.151246 7 H s
4 0.145148 1 C py 37 -0.136085 2 C py
102 -0.128423 4 C px 103 0.111941 4 C py
136 -0.112403 6 H s 76 0.103303 3 Cl pz
Vector 18 Occ=1.000000D+00 E=-4.316966D-01
MO Center= -1.7D-01, -2.7D-02, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.286638 3 Cl py 76 0.203735 3 Cl pz
66 -0.183432 3 Cl py 64 0.142804 3 Cl s
78 0.137970 3 Cl py 72 0.137008 3 Cl py
166 -0.134393 9 H s 67 -0.130722 3 Cl pz
9 0.125206 1 C pz 38 -0.119553 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.629623D-01
MO Center= 4.7D-01, 8.2D-01, 3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.471475 3 Cl px 77 0.328214 3 Cl px
65 -0.289908 3 Cl px 75 -0.234139 3 Cl py
71 0.220639 3 Cl px 78 -0.173006 3 Cl py
66 0.143776 3 Cl py 72 -0.109810 3 Cl py
43 -0.094626 2 C s 138 0.093703 6 H s
Vector 20 Occ=1.000000D+00 E=-3.600713D-01
MO Center= 5.2D-01, 8.7D-01, 3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.427632 3 Cl pz 79 0.298439 3 Cl pz
67 -0.262280 3 Cl pz 75 -0.253752 3 Cl py
43 -0.208118 2 C s 74 -0.206341 3 Cl px
73 0.199778 3 Cl pz 78 -0.172544 3 Cl py
66 0.155904 3 Cl py 77 -0.141140 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.838403D-01
MO Center= 4.6D-01, -1.3D+00, -8.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.386165 4 C pz 104 0.356335 4 C pz
100 0.234591 4 C pz 106 -0.172853 4 C px
102 -0.145936 4 C px 177 0.144430 10 H s
176 0.139702 10 H s 75 0.126680 3 Cl py
105 0.120430 4 C s 43 -0.110249 2 C s
Vector 22 Occ=0.000000D+00 E=-4.148704D-03
MO Center= -8.5D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.320394 1 C s 109 4.112309 4 C s
43 -3.623559 2 C s 178 -1.788089 10 H s
128 -1.701750 5 H s 168 -1.291726 9 H s
46 -1.258600 2 C pz 44 0.922490 2 C px
80 0.922955 3 Cl s 148 -0.856635 7 H s
Vector 23 Occ=0.000000D+00 E= 1.493551D-02
MO Center= -2.5D-01, -1.2D+00, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.590069 2 C s 109 -3.755814 4 C s
178 -3.506123 10 H s 128 2.602169 5 H s
14 -2.401811 1 C s 80 -1.418856 3 Cl s
148 -1.160864 7 H s 158 1.160831 8 H s
138 0.843238 6 H s 15 -0.725906 1 C px
Vector 24 Occ=0.000000D+00 E= 1.642785D-02
MO Center= -2.4D-01, -9.6D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.980074 1 C s 109 -2.912319 4 C s
138 2.781963 6 H s 43 -2.301673 2 C s
178 2.180360 10 H s 148 -1.889702 7 H s
168 -1.663854 9 H s 46 1.213357 2 C pz
158 -1.180514 8 H s 110 -0.993395 4 C px
Vector 25 Occ=0.000000D+00 E= 2.525692D-02
MO Center= -6.6D-01, -1.1D+00, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.616559 6 H s 128 -2.866093 5 H s
43 2.681070 2 C s 158 2.561502 8 H s
14 -2.211936 1 C s 168 -1.994187 9 H s
110 -1.903088 4 C px 148 1.629918 7 H s
109 -1.522498 4 C s 178 -1.211881 10 H s
Vector 26 Occ=0.000000D+00 E= 4.165886D-02
MO Center= -5.3D-01, 3.3D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.032106 2 C s 80 -4.912037 3 Cl s
158 -3.185584 8 H s 14 -3.035478 1 C s
109 -2.909167 4 C s 168 1.993399 9 H s
46 1.903068 2 C pz 148 1.825505 7 H s
138 1.546250 6 H s 82 1.508997 3 Cl py
Vector 27 Occ=0.000000D+00 E= 4.651689D-02
MO Center= -1.1D+00, -1.0D+00, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.939504 4 C s 128 -5.215406 5 H s
43 -4.898189 2 C s 168 4.695406 9 H s
148 -4.515688 7 H s 138 3.884573 6 H s
110 -3.439261 4 C px 16 2.352081 1 C py
45 1.670686 2 C py 112 -1.262099 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.711046D-02
MO Center= 6.2D-02, 4.2D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.673272 2 C s 109 -5.389557 4 C s
14 -3.447670 1 C s 158 -2.843903 8 H s
148 2.308353 7 H s 80 2.175752 3 Cl s
178 -2.104072 10 H s 45 -2.047904 2 C py
138 1.731291 6 H s 111 -1.414186 4 C py
Vector 29 Occ=0.000000D+00 E= 7.212733D-02
MO Center= -6.1D-01, -5.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.016870 2 C s 109 -11.624235 4 C s
14 -10.485703 1 C s 46 4.447719 2 C pz
15 -4.276353 1 C px 111 -3.566442 4 C py
178 3.537421 10 H s 45 -3.181672 2 C py
44 -2.433457 2 C px 168 -2.335704 9 H s
Vector 30 Occ=0.000000D+00 E= 8.689236D-02
MO Center= -3.2D-01, -5.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.050916 4 C s 43 7.424093 2 C s
45 -4.167181 2 C py 111 -3.243783 4 C py
158 2.498217 8 H s 14 -1.925517 1 C s
17 -1.879740 1 C pz 16 1.821869 1 C py
128 -1.669503 5 H s 80 1.495818 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.345207D-02
MO Center= -3.9D-01, -5.2D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.429842 2 C py 16 -1.979750 1 C py
80 -1.863943 3 Cl s 43 1.838635 2 C s
17 -1.449507 1 C pz 168 -1.382848 9 H s
158 1.093180 8 H s 111 -1.047060 4 C py
112 0.995173 4 C pz 128 -0.835721 5 H s
Vector 32 Occ=0.000000D+00 E= 1.076517D-01
MO Center= 2.2D-01, 3.6D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.474426 2 C s 14 -15.809078 1 C s
109 -11.504970 4 C s 15 -5.171519 1 C px
44 -4.367043 2 C px 80 -4.381204 3 Cl s
110 2.957089 4 C px 45 -2.693143 2 C py
128 2.688760 5 H s 82 2.332759 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.149354D-01
MO Center= 2.4D-01, -6.1D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.981869 4 C s 14 -10.466120 1 C s
44 -7.709830 2 C px 111 5.075150 4 C py
43 -4.669789 2 C s 15 -4.625173 1 C px
45 4.399443 2 C py 168 -3.513862 9 H s
128 3.231769 5 H s 46 -1.976501 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.205011D-01
MO Center= 4.0D-01, -2.6D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.674093 1 C s 44 7.821977 2 C px
109 -7.039200 4 C s 45 -3.273218 2 C py
43 -2.741799 2 C s 158 -2.701741 8 H s
46 -2.349516 2 C pz 111 -2.356569 4 C py
110 -2.172902 4 C px 112 2.003633 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.252970D-01
MO Center= -2.8D-03, 2.3D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.573597 1 C s 109 -11.960883 4 C s
44 7.957080 2 C px 46 5.991001 2 C pz
111 -4.709395 4 C py 15 4.244834 1 C px
17 -4.225234 1 C pz 80 -4.109681 3 Cl s
158 3.604790 8 H s 43 3.499290 2 C s
Vector 36 Occ=0.000000D+00 E= 1.314617D-01
MO Center= -1.2D+00, -1.1D+00, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.304383 1 C s 109 4.791532 4 C s
46 -3.738044 2 C pz 158 -3.417765 8 H s
168 -3.059325 9 H s 178 -2.666348 10 H s
43 2.228000 2 C s 128 -1.928236 5 H s
16 -1.763131 1 C py 138 -1.646931 6 H s
Vector 37 Occ=0.000000D+00 E= 1.321124D-01
MO Center= 8.3D-02, 1.9D-02, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.476991 2 C s 80 -11.137882 3 Cl s
45 6.474700 2 C py 46 5.418134 2 C pz
83 3.140564 3 Cl pz 44 2.839776 2 C px
14 -2.319352 1 C s 17 -2.097154 1 C pz
16 -1.790823 1 C py 112 -1.795259 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.479519D-01
MO Center= -6.0D-01, 2.0D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.442426 2 C s 148 -4.317715 7 H s
109 -4.090599 4 C s 16 3.178104 1 C py
138 2.396933 6 H s 168 2.322060 9 H s
178 -2.239440 10 H s 45 1.970585 2 C py
46 -1.876403 2 C pz 128 1.602541 5 H s
Vector 39 Occ=0.000000D+00 E= 1.521572D-01
MO Center= -6.3D-01, -2.0D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.013903 2 C s 14 23.643941 1 C s
178 6.561205 10 H s 15 4.009422 1 C px
158 -3.400796 8 H s 44 3.214123 2 C px
46 2.446349 2 C pz 80 1.904226 3 Cl s
148 -1.627734 7 H s 39 1.118069 2 C s
Vector 40 Occ=0.000000D+00 E= 1.552152D-01
MO Center= 4.2D-01, -7.3D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.073699 6 H s 14 5.261113 1 C s
110 -4.662559 4 C px 109 -4.484403 4 C s
168 -4.427331 9 H s 17 -4.350631 1 C pz
148 -3.738217 7 H s 44 3.179660 2 C px
80 -3.075600 3 Cl s 111 2.780143 4 C py
Vector 41 Occ=0.000000D+00 E= 1.598167D-01
MO Center= -1.6D-01, -4.3D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.247788 4 C s 14 -14.520453 1 C s
43 -13.341972 2 C s 44 -6.527107 2 C px
15 -5.699586 1 C px 110 -5.411447 4 C px
148 -4.948741 7 H s 80 4.460693 3 Cl s
111 3.839358 4 C py 16 3.494277 1 C py
Vector 42 Occ=0.000000D+00 E= 1.673107D-01
MO Center= 9.2D-01, -1.2D+00, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.210058 2 C s 14 -14.120463 1 C s
109 -12.568368 4 C s 138 8.393038 6 H s
128 -8.110545 5 H s 111 -7.431258 4 C py
110 -6.065301 4 C px 80 -4.613592 3 Cl s
46 3.700833 2 C pz 15 -2.462609 1 C px
Vector 43 Occ=0.000000D+00 E= 1.821745D-01
MO Center= -5.8D-01, -1.4D+00, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.958622 2 C s 109 -9.971029 4 C s
110 5.009085 4 C px 158 -4.826652 8 H s
128 4.493074 5 H s 80 -4.232026 3 Cl s
148 4.174948 7 H s 138 -2.978643 6 H s
17 2.919133 1 C pz 45 -2.450148 2 C py
Vector 44 Occ=0.000000D+00 E= 1.898482D-01
MO Center= -9.0D-01, -4.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -22.377647 4 C s 43 20.370512 2 C s
14 -8.521684 1 C s 45 -7.399318 2 C py
168 -6.724369 9 H s 80 6.240028 3 Cl s
110 4.967943 4 C px 148 4.334625 7 H s
128 3.859436 5 H s 16 -3.825853 1 C py
Vector 45 Occ=0.000000D+00 E= 2.104986D-01
MO Center= -1.2D+00, -9.9D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.345658 2 C s 109 -10.729999 4 C s
14 -10.532165 1 C s 80 -6.571466 3 Cl s
15 -3.520838 1 C px 105 -3.097763 4 C s
158 -2.495545 8 H s 44 -2.467528 2 C px
127 2.372040 5 H s 46 2.183431 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.245112D-01
MO Center= -4.9D-01, -4.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.952854 2 C s 109 -29.627861 4 C s
14 -24.633240 1 C s 46 9.952310 2 C pz
80 -9.023073 3 Cl s 45 -6.495459 2 C py
44 -5.563803 2 C px 15 -5.177544 1 C px
178 4.785558 10 H s 110 4.260299 4 C px
Vector 47 Occ=0.000000D+00 E= 2.426799D-01
MO Center= -3.0D-01, -2.0D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.769321 3 Cl s 109 -11.243690 4 C s
45 -8.167042 2 C py 14 6.907702 1 C s
43 -6.667711 2 C s 46 -4.264287 2 C pz
111 -4.280129 4 C py 105 4.056529 4 C s
82 -3.655032 3 Cl py 16 -3.134449 1 C py
Vector 48 Occ=0.000000D+00 E= 2.543522D-01
MO Center= -2.8D-01, -3.0D-01, -3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.766405 2 C s 14 -12.317301 1 C s
80 -10.185349 3 Cl s 177 -3.652650 10 H s
44 -3.392321 2 C px 110 3.393157 4 C px
15 -3.342753 1 C px 138 -3.116546 6 H s
82 2.626908 3 Cl py 128 2.563634 5 H s
Vector 49 Occ=0.000000D+00 E= 2.715320D-01
MO Center= 9.5D-02, -7.5D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.971789 2 C s 14 -12.475896 1 C s
109 -6.832787 4 C s 110 -6.087637 4 C px
44 4.960733 2 C px 111 -4.705314 4 C py
80 -4.655232 3 Cl s 138 4.478350 6 H s
128 -4.336574 5 H s 10 -3.894421 1 C s
Vector 50 Occ=0.000000D+00 E= 2.947088D-01
MO Center= -3.6D-01, -4.5D-01, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.580788 1 C s 43 -14.362623 2 C s
39 -6.633043 2 C s 10 4.791651 1 C s
15 4.179108 1 C px 105 3.986033 4 C s
45 -3.918955 2 C py 109 -3.590910 4 C s
157 -3.422553 8 H s 178 3.271428 10 H s
Vector 51 Occ=0.000000D+00 E= 3.084875D-01
MO Center= -6.4D-01, -7.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.910066 2 C s 14 12.434237 1 C s
109 11.070927 4 C s 10 7.898535 1 C s
110 -6.793136 4 C px 147 -4.303029 7 H s
45 4.262662 2 C py 127 -4.100293 5 H s
138 4.053653 6 H s 148 -3.351163 7 H s
Vector 52 Occ=0.000000D+00 E= 3.381705D-01
MO Center= -4.0D-01, -3.7D-01, -6.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.991112 2 C s 109 -26.810982 4 C s
80 -17.056764 3 Cl s 177 -6.510600 10 H s
110 5.137601 4 C px 39 4.879338 2 C s
46 4.820342 2 C pz 157 -4.824475 8 H s
105 -3.936654 4 C s 111 -3.868923 4 C py
Vector 53 Occ=0.000000D+00 E= 4.155627D-01
MO Center= -6.8D-01, 5.4D-02, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.355710 1 C s 43 -5.690050 2 C s
105 -4.568516 4 C s 6 -2.653767 1 C s
80 2.557945 3 Cl s 167 -2.368879 9 H s
16 -2.141873 1 C py 109 2.004006 4 C s
168 -1.783924 9 H s 39 1.729204 2 C s
Vector 54 Occ=0.000000D+00 E= 4.256360D-01
MO Center= -1.6D-01, 5.1D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.300481 2 C s 14 -7.898811 1 C s
109 -7.589148 4 C s 64 3.911170 3 Cl s
39 -3.384341 2 C s 80 -3.072175 3 Cl s
10 -2.494300 1 C s 157 1.676765 8 H s
82 1.657274 3 Cl py 78 -1.644143 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.359028D-01
MO Center= -3.5D-01, -2.6D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.303793 2 C s 109 -13.306755 4 C s
105 -7.386215 4 C s 80 -5.553868 3 Cl s
46 5.068391 2 C pz 14 -4.435017 1 C s
45 -3.744132 2 C py 10 -3.021281 1 C s
101 2.704800 4 C s 157 -2.661077 8 H s
Vector 56 Occ=0.000000D+00 E= 4.368713D-01
MO Center= 2.1D-01, -3.7D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.960506 2 C s 14 -6.866333 1 C s
128 5.124405 5 H s 110 4.653201 4 C px
44 -4.624711 2 C px 111 4.376753 4 C py
105 -4.182903 4 C s 138 -3.285070 6 H s
10 3.102856 1 C s 127 2.705240 5 H s
Vector 57 Occ=0.000000D+00 E= 4.702469D-01
MO Center= -1.5D-01, 2.0D-01, 5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.817506 1 C s 109 4.015254 4 C s
46 -2.724501 2 C pz 14 2.622142 1 C s
39 -2.383114 2 C s 158 -2.020158 8 H s
17 1.927737 1 C pz 178 -1.702305 10 H s
43 1.693791 2 C s 177 -1.681225 10 H s
Vector 58 Occ=0.000000D+00 E= 4.875603D-01
MO Center= 3.5D-01, 3.4D-02, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.943752 2 C s 14 -12.863729 1 C s
105 -7.049469 4 C s 80 -6.342386 3 Cl s
39 5.086464 2 C s 10 -4.386649 1 C s
44 -3.923423 2 C px 46 2.458942 2 C pz
101 2.180360 4 C s 15 -2.159631 1 C px
Vector 59 Occ=0.000000D+00 E= 4.906793D-01
MO Center= 2.1D-01, -8.6D-03, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.411610 4 C s 43 16.199628 2 C s
45 -3.719001 2 C py 10 -3.526841 1 C s
80 -3.130917 3 Cl s 14 -3.024142 1 C s
39 2.797924 2 C s 46 2.248179 2 C pz
128 1.902646 5 H s 78 1.780509 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.989790D-01
MO Center= 1.6D-01, -1.4D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.019210 4 C s 39 3.957870 2 C s
105 3.097527 4 C s 138 3.040870 6 H s
10 -2.823283 1 C s 46 -2.169624 2 C pz
110 -1.910486 4 C px 137 1.874812 6 H s
101 -1.519403 4 C s 14 -1.471009 1 C s
Vector 61 Occ=0.000000D+00 E= 5.102082D-01
MO Center= -1.6D-01, -2.1D-01, 1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -12.195547 2 C s 10 11.453724 1 C s
14 -10.652479 1 C s 43 9.320414 2 C s
105 5.908392 4 C s 35 3.373761 2 C s
6 -3.171281 1 C s 44 -2.796654 2 C px
46 2.659174 2 C pz 109 -2.566563 4 C s
Vector 62 Occ=0.000000D+00 E= 5.143605D-01
MO Center= -1.9D-01, 9.5D-02, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.614658 4 C s 43 -6.938864 2 C s
46 -5.629686 2 C pz 10 4.784904 1 C s
39 3.920805 2 C s 14 -3.256440 1 C s
80 3.152005 3 Cl s 17 2.694554 1 C pz
44 -2.081308 2 C px 178 -2.027666 10 H s
Vector 63 Occ=0.000000D+00 E= 5.237301D-01
MO Center= 2.9D-01, -1.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.794973 1 C s 43 -4.843505 2 C s
109 4.555011 4 C s 44 3.971103 2 C px
10 -2.948610 1 C s 46 -2.812297 2 C pz
178 -2.758209 10 H s 41 2.458823 2 C py
105 2.287386 4 C s 177 -2.243573 10 H s
Vector 64 Occ=0.000000D+00 E= 5.528828D-01
MO Center= 4.6D-02, -9.7D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.675153 2 C s 14 -10.882318 1 C s
105 -9.556446 4 C s 80 -4.020469 3 Cl s
109 -3.580833 4 C s 15 -3.348603 1 C px
101 3.208532 4 C s 10 -2.831516 1 C s
64 -2.445326 3 Cl s 137 2.294242 6 H s
Vector 65 Occ=0.000000D+00 E= 5.573590D-01
MO Center= -2.4D-02, 5.3D-04, -5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.283492 2 C s 43 7.996088 2 C s
80 -6.137180 3 Cl s 177 -3.001469 10 H s
35 -2.602305 2 C s 105 -2.450183 4 C s
109 -2.384254 4 C s 158 -2.078828 8 H s
64 2.042291 3 Cl s 12 1.935795 1 C py
Vector 66 Occ=0.000000D+00 E= 5.675045D-01
MO Center= -2.2D-01, -6.1D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.171075 2 C s 109 -9.222579 4 C s
10 -8.123009 1 C s 14 -5.167731 1 C s
64 -4.083495 3 Cl s 45 -3.007741 2 C py
6 2.849140 1 C s 44 -2.432283 2 C px
110 2.360871 4 C px 105 2.261921 4 C s
Vector 67 Occ=0.000000D+00 E= 5.766629D-01
MO Center= -5.0D-01, -7.0D-01, -8.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.457193 2 C s 80 -4.676633 3 Cl s
43 2.677582 2 C s 148 -2.558057 7 H s
16 2.302505 1 C py 46 2.198526 2 C pz
110 -2.203728 4 C px 157 -1.834624 8 H s
14 1.795877 1 C s 13 1.746253 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.881713D-01
MO Center= -7.1D-01, -2.4D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.919067 2 C s 10 -7.497792 1 C s
177 -2.753598 10 H s 157 2.583852 8 H s
109 2.548276 4 C s 105 -2.433638 4 C s
6 2.420783 1 C s 35 -2.289188 2 C s
147 1.904505 7 H s 12 -1.703165 1 C py
Vector 69 Occ=0.000000D+00 E= 5.969922D-01
MO Center= -9.6D-01, -9.4D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.366028 2 C s 109 -5.542527 4 C s
105 -5.226924 4 C s 167 -3.046802 9 H s
168 3.056305 9 H s 10 2.857309 1 C s
111 -2.713868 4 C py 14 -2.635672 1 C s
11 -2.396908 1 C px 13 -2.317154 1 C pz
Vector 70 Occ=0.000000D+00 E= 6.015570D-01
MO Center= -8.4D-01, -2.9D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.362265 2 C s 44 3.127660 2 C px
11 -2.636965 1 C px 147 -2.514685 7 H s
10 -2.436001 1 C s 12 2.302350 1 C py
40 -2.280690 2 C px 105 2.257040 4 C s
178 -2.225364 10 H s 14 2.203532 1 C s
Vector 71 Occ=0.000000D+00 E= 6.134778D-01
MO Center= -1.8D-01, -7.1D-01, -3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.506477 2 C s 10 -5.252874 1 C s
43 5.186432 2 C s 105 -4.371881 4 C s
14 -4.166581 1 C s 80 -4.186364 3 Cl s
35 -2.627714 2 C s 177 -2.472905 10 H s
167 2.445964 9 H s 137 2.359163 6 H s
Vector 72 Occ=0.000000D+00 E= 6.228680D-01
MO Center= 5.7D-02, -2.6D-01, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.741249 2 C s 64 -3.515182 3 Cl s
14 -2.844038 1 C s 177 -2.430855 10 H s
42 -2.020149 2 C pz 43 1.915455 2 C s
80 1.764914 3 Cl s 147 -1.570831 7 H s
10 1.520080 1 C s 105 -1.475830 4 C s
Vector 73 Occ=0.000000D+00 E= 6.294487D-01
MO Center= 2.0D-01, -6.7D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.756140 2 C s 39 8.051437 2 C s
109 -7.574889 4 C s 14 -7.042208 1 C s
64 -7.002640 3 Cl s 177 -4.299742 10 H s
10 -3.242918 1 C s 107 -2.931658 4 C py
127 -2.733329 5 H s 63 2.463555 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.454810D-01
MO Center= -5.7D-02, -1.0D+00, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.103082 2 C s 109 -12.810334 4 C s
39 10.413393 2 C s 14 -6.545682 1 C s
110 5.243121 4 C px 64 -4.433649 3 Cl s
105 -4.170860 4 C s 137 -4.080586 6 H s
127 3.955788 5 H s 106 3.705201 4 C px
Vector 75 Occ=0.000000D+00 E= 6.759172D-01
MO Center= -2.7D-01, -5.1D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.062246 1 C s 109 -7.582164 4 C s
105 6.303408 4 C s 64 -5.821831 3 Cl s
80 5.581427 3 Cl s 43 -5.121375 2 C s
39 -4.005703 2 C s 45 -3.779267 2 C py
10 3.499391 1 C s 41 3.072619 2 C py
Vector 76 Occ=0.000000D+00 E= 6.949462D-01
MO Center= -6.6D-01, -3.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -9.713947 4 C s 14 9.503361 1 C s
39 9.439443 2 C s 80 -7.461948 3 Cl s
10 6.041573 1 C s 157 -4.582830 8 H s
43 3.886242 2 C s 147 -3.892245 7 H s
41 -3.495362 2 C py 45 3.250271 2 C py
Vector 77 Occ=0.000000D+00 E= 7.341521D-01
MO Center= -3.0D-01, -4.5D-01, -3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.461204 2 C s 39 -17.059202 2 C s
109 -15.668987 4 C s 10 9.087639 1 C s
14 -8.878073 1 C s 80 -7.674274 3 Cl s
35 5.029176 2 C s 105 4.380508 4 C s
177 -3.592559 10 H s 58 3.146940 2 C dzz
Vector 78 Occ=0.000000D+00 E= 7.424243D-01
MO Center= -2.3D-02, -2.9D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.422406 2 C s 10 8.084170 1 C s
109 5.446690 4 C s 80 5.065816 3 Cl s
64 -4.521346 3 Cl s 14 -4.146891 1 C s
40 3.720841 2 C px 105 -3.572974 4 C s
11 2.583485 1 C px 110 -2.336903 4 C px
Vector 79 Occ=0.000000D+00 E= 7.844916D-01
MO Center= 7.8D-03, -1.8D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.916808 2 C s 105 -3.275662 4 C s
43 -3.104773 2 C s 109 2.675950 4 C s
107 -2.520297 4 C py 12 1.925976 1 C py
106 -1.918634 4 C px 40 1.744875 2 C px
126 -1.621562 5 H s 111 1.589485 4 C py
Vector 80 Occ=0.000000D+00 E= 8.063705D-01
MO Center= -4.3D-01, 9.7D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.509327 2 C s 14 -11.721288 1 C s
39 -10.710814 2 C s 10 8.891661 1 C s
80 -4.087098 3 Cl s 11 3.019341 1 C px
35 2.749472 2 C s 15 -2.546754 1 C px
64 2.526407 3 Cl s 40 2.382819 2 C px
Vector 81 Occ=0.000000D+00 E= 8.593280D-01
MO Center= -3.6D-01, -5.2D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.790033 2 C s 109 -6.538953 4 C s
39 -5.804489 2 C s 64 3.912224 3 Cl s
105 3.731481 4 C s 14 -2.754129 1 C s
80 -2.731756 3 Cl s 42 -1.778273 2 C pz
35 1.658664 2 C s 40 -1.576136 2 C px
Vector 82 Occ=0.000000D+00 E= 8.832116D-01
MO Center= -1.2D-01, -5.8D-02, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.009645 2 C s 64 7.165624 3 Cl s
39 -6.106073 2 C s 80 -3.649258 3 Cl s
109 -3.176929 4 C s 63 -2.626609 3 Cl s
14 -2.001393 1 C s 35 1.688857 2 C s
90 -1.598617 3 Cl dxx 78 -1.584217 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.085275D-01
MO Center= -2.3D-01, -5.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.604495 2 C s 64 -3.115365 3 Cl s
109 -2.864909 4 C s 41 1.953763 2 C py
105 1.847086 4 C s 110 1.740412 4 C px
42 -1.476612 2 C pz 106 -1.451201 4 C px
176 -1.211760 10 H s 40 1.179166 2 C px
Vector 84 Occ=0.000000D+00 E= 9.501481D-01
MO Center= -1.4D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.127479 2 C s 40 -2.545960 2 C px
106 2.322123 4 C px 109 -2.278994 4 C s
107 1.808527 4 C py 136 -1.605248 6 H s
80 -1.301762 3 Cl s 10 -1.202227 1 C s
42 -1.201642 2 C pz 12 -1.138763 1 C py
Vector 85 Occ=0.000000D+00 E= 9.812527D-01
MO Center= -1.0D-01, -8.1D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.186007 2 C s 10 -3.350338 1 C s
109 -2.923516 4 C s 64 -2.865778 3 Cl s
14 1.652603 1 C s 41 -1.591278 2 C py
42 1.533748 2 C pz 58 -1.311904 2 C dzz
11 -1.281636 1 C px 101 -1.251666 4 C s
Vector 86 Occ=0.000000D+00 E= 1.000925D+00
MO Center= -1.9D-01, -1.1D+00, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.601334 2 C s 109 -3.690138 4 C s
80 -2.342908 3 Cl s 40 -1.955589 2 C px
46 1.785979 2 C pz 111 -1.410880 4 C py
11 -1.387950 1 C px 10 -1.283892 1 C s
128 -0.898438 5 H s 146 -0.900632 7 H s
Vector 87 Occ=0.000000D+00 E= 1.041408D+00
MO Center= -3.3D-01, -3.8D-01, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.099512 1 C s 64 -2.959609 3 Cl s
43 -2.853981 2 C s 6 -2.248577 1 C s
105 1.639389 4 C s 42 1.563203 2 C pz
40 -1.498838 2 C px 39 -1.420379 2 C s
109 1.393379 4 C s 29 -1.382787 1 C dzz
Vector 88 Occ=0.000000D+00 E= 1.064226D+00
MO Center= 2.8D-02, -9.5D-01, -6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.014781 2 C s 64 -4.943360 3 Cl s
42 4.314514 2 C pz 43 2.288503 2 C s
35 -2.013793 2 C s 109 -1.974999 4 C s
13 -1.750388 1 C pz 10 -1.656402 1 C s
176 1.654810 10 H s 128 1.617971 5 H s
Vector 89 Occ=0.000000D+00 E= 1.096360D+00
MO Center= -7.6D-01, -3.2D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.907176 2 C s 105 -5.379497 4 C s
109 -4.659579 4 C s 14 -3.513214 1 C s
46 2.647081 2 C pz 80 -2.640918 3 Cl s
39 2.017412 2 C s 12 -1.902108 1 C py
101 1.853797 4 C s 106 1.513981 4 C px
Vector 90 Occ=0.000000D+00 E= 1.124041D+00
MO Center= -3.4D-01, -8.7D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.875817 1 C s 43 -4.196667 2 C s
64 3.774656 3 Cl s 40 -2.267458 2 C px
44 2.058403 2 C px 80 -1.332060 3 Cl s
63 -1.299619 3 Cl s 15 1.215653 1 C px
123 -1.104491 4 C dyz 177 1.085495 10 H s
Vector 91 Occ=0.000000D+00 E= 1.150790D+00
MO Center= -4.8D-01, -5.5D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.225569 2 C s 41 4.997295 2 C py
105 4.083621 4 C s 109 -4.026664 4 C s
42 -3.857052 2 C pz 39 -3.257110 2 C s
12 -2.353834 1 C py 13 2.119594 1 C pz
64 -2.002178 3 Cl s 107 1.802593 4 C py
Vector 92 Occ=0.000000D+00 E= 1.168925D+00
MO Center= -7.7D-01, -6.1D-01, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.008197 4 C s 13 3.413735 1 C pz
39 -3.101880 2 C s 101 -2.753194 4 C s
42 -2.156298 2 C pz 119 -2.143783 4 C dxx
41 -1.886026 2 C py 156 -1.847234 8 H s
12 1.722182 1 C py 124 -1.680504 4 C dzz
Vector 93 Occ=0.000000D+00 E= 1.190861D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.068347 2 C s 39 7.517386 2 C s
10 -6.622726 1 C s 105 -5.260783 4 C s
109 -4.686877 4 C s 14 -4.365711 1 C s
64 -3.970188 3 Cl s 80 -3.089534 3 Cl s
46 2.879662 2 C pz 6 2.817747 1 C s
Vector 94 Occ=0.000000D+00 E= 1.224381D+00
MO Center= -6.8D-01, -6.3D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.685154 1 C s 105 -3.071995 4 C s
41 -2.813684 2 C py 12 2.296873 1 C py
109 2.010456 4 C s 6 -1.579662 1 C s
29 -1.544829 1 C dzz 14 1.363984 1 C s
42 -1.364439 2 C pz 43 -1.332530 2 C s
Vector 95 Occ=0.000000D+00 E= 1.254752D+00
MO Center= -3.2D-01, -6.3D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.912686 2 C s 105 -8.405106 4 C s
10 4.970284 1 C s 101 4.504745 4 C s
109 -4.488867 4 C s 14 -4.012169 1 C s
124 3.203106 4 C dzz 119 2.912886 4 C dxx
64 -2.625889 3 Cl s 122 2.556763 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.264511D+00
MO Center= -1.9D-01, -7.8D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.848958 2 C s 105 -4.396116 4 C s
14 -3.890346 1 C s 107 -2.682416 4 C py
109 -2.507497 4 C s 176 -2.187813 10 H s
46 2.166013 2 C pz 58 1.680555 2 C dzz
42 -1.642488 2 C pz 64 1.518455 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.290836D+00
MO Center= -7.1D-01, -7.1D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.787273 2 C s 10 -10.015529 1 C s
109 -7.515744 4 C s 14 -5.519078 1 C s
39 4.339008 2 C s 105 -4.227127 4 C s
11 -4.055766 1 C px 80 -3.879277 3 Cl s
27 2.816631 1 C dyy 6 2.754539 1 C s
Vector 98 Occ=0.000000D+00 E= 1.302425D+00
MO Center= -3.3D-01, -7.1D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.973434 2 C s 43 -4.201751 2 C s
109 3.657055 4 C s 10 3.512321 1 C s
105 -3.204947 4 C s 40 2.867032 2 C px
64 -2.542926 3 Cl s 11 2.435473 1 C px
110 -2.420477 4 C px 35 -2.133318 2 C s
Vector 99 Occ=0.000000D+00 E= 1.323789D+00
MO Center= -6.0D-01, -6.7D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.480015 4 C s 39 -8.043410 2 C s
109 -7.005539 4 C s 41 4.378408 2 C py
10 -4.102408 1 C s 107 3.225009 4 C py
45 -2.660544 2 C py 106 -2.474048 4 C px
43 2.286655 2 C s 40 -2.079808 2 C px
Vector 100 Occ=0.000000D+00 E= 1.357036D+00
MO Center= -6.1D-01, -5.2D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.940206 2 C px 39 -3.940475 2 C s
6 2.571673 1 C s 24 2.350255 1 C dxx
44 -2.159156 2 C px 14 -1.916327 1 C s
58 1.878821 2 C dzz 176 -1.645021 10 H s
27 1.630852 1 C dyy 127 -1.622429 5 H s
Vector 101 Occ=0.000000D+00 E= 1.376910D+00
MO Center= -5.0D-01, -4.4D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.284841 2 C s 43 -4.521545 2 C s
64 -2.443437 3 Cl s 119 -2.388878 4 C dxx
6 -2.369967 1 C s 24 -2.353265 1 C dxx
58 -2.181844 2 C dzz 146 2.192074 7 H s
35 -2.027055 2 C s 27 -1.974960 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.399871D+00
MO Center= -4.8D-01, -6.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -2.614183 1 C s 10 2.383333 1 C s
105 2.161786 4 C s 11 -2.054723 1 C px
35 2.035805 2 C s 53 2.039694 2 C dxx
101 -1.828121 4 C s 106 -1.764913 4 C px
123 1.658933 4 C dyz 136 1.616056 6 H s
Vector 103 Occ=0.000000D+00 E= 1.432161D+00
MO Center= -3.0D-01, -1.0D+00, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.926433 2 C s 10 5.547350 1 C s
43 -3.721994 2 C s 105 3.530600 4 C s
101 -3.433114 4 C s 122 -3.026324 4 C dyy
80 2.380322 3 Cl s 119 -2.319572 4 C dxx
56 2.252394 2 C dyy 120 2.232657 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.459295D+00
MO Center= -3.3D-01, -6.2D-01, -5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.898678 2 C s 105 -2.582038 4 C s
6 -2.547304 1 C s 24 -2.128641 1 C dxx
29 -2.058302 1 C dzz 57 1.939381 2 C dyz
56 -1.638343 2 C dyy 10 1.583610 1 C s
40 -1.588863 2 C px 35 -1.465306 2 C s
Vector 105 Occ=0.000000D+00 E= 1.470336D+00
MO Center= -3.5D-01, -4.7D-01, -6.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.991378 2 C s 10 -7.601729 1 C s
39 7.628041 2 C s 109 -4.510894 4 C s
29 3.582674 1 C dzz 6 3.415403 1 C s
14 -3.295924 1 C s 177 -3.254659 10 H s
80 -2.746163 3 Cl s 105 -2.582644 4 C s
Vector 106 Occ=0.000000D+00 E= 1.487858D+00
MO Center= -1.3D+00, -4.6D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.936903 8 H s 13 -2.811872 1 C pz
14 -2.777279 1 C s 10 2.481958 1 C s
29 -2.364376 1 C dzz 157 2.276510 8 H s
176 -2.159161 10 H s 164 -2.146623 8 H pz
9 -1.913087 1 C pz 146 -1.912456 7 H s
Vector 107 Occ=0.000000D+00 E= 1.505469D+00
MO Center= -2.2D-01, -1.0D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.731601 2 C s 43 -6.836480 2 C s
10 -6.067247 1 C s 35 -3.669068 2 C s
126 3.568756 5 H s 56 -3.098708 2 C dyy
58 -3.003884 2 C dzz 120 -2.818621 4 C dxy
11 -2.524245 1 C px 6 2.452095 1 C s
Vector 108 Occ=0.000000D+00 E= 1.521451D+00
MO Center= -1.3D-01, -9.2D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.237832 2 C s 14 -7.069990 1 C s
105 -5.887464 4 C s 10 4.958015 1 C s
39 3.044342 2 C s 6 -2.979048 1 C s
166 2.464028 9 H s 80 -2.438242 3 Cl s
27 -2.346139 1 C dyy 29 -2.120057 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.535827D+00
MO Center= -5.4D-01, -7.8D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.178524 1 C s 166 4.239753 9 H s
105 3.920881 4 C s 6 -3.363178 1 C s
25 -2.862817 1 C dxy 27 -2.697402 1 C dyy
29 -2.366235 1 C dzz 12 2.329076 1 C py
24 -2.296066 1 C dxx 28 -1.837532 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.561162D+00
MO Center= 6.3D-02, -7.1D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.900519 4 C s 109 -7.001555 4 C s
43 5.574212 2 C s 122 -4.130626 4 C dyy
101 -2.607676 4 C s 39 -2.550208 2 C s
176 -2.537325 10 H s 35 2.444177 2 C s
126 2.370223 5 H s 58 2.348742 2 C dzz
Vector 111 Occ=0.000000D+00 E= 1.596583D+00
MO Center= -5.9D-01, -4.9D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.930692 2 C s 109 -9.000329 4 C s
39 -8.197103 2 C s 10 6.437692 1 C s
35 5.154839 2 C s 80 -4.352405 3 Cl s
58 4.270205 2 C dzz 176 -4.239655 10 H s
14 -4.122658 1 C s 53 3.504682 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.617885D+00
MO Center= -4.2D-01, -5.2D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.666145 2 C s 10 -8.212976 1 C s
105 -3.674146 4 C s 56 -3.135695 2 C dyy
35 -2.610794 2 C s 58 -2.586909 2 C dzz
54 -2.333682 2 C dxy 25 -2.039204 1 C dxy
43 -1.872990 2 C s 53 -1.877028 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.639299D+00
MO Center= -1.2D+00, -3.4D-01, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.718223 2 C s 14 8.518615 1 C s
105 -6.749410 4 C s 43 -5.522811 2 C s
35 -4.476113 2 C s 58 -3.666789 2 C dzz
56 -2.930489 2 C dyy 55 2.913614 2 C dxz
11 -2.892576 1 C px 53 -2.736393 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.693373D+00
MO Center= -7.9D-01, -8.2D-01, -3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.526544 1 C s 14 5.167903 1 C s
10 -5.001526 1 C s 39 4.685505 2 C s
27 4.177627 1 C dyy 146 -4.000958 7 H s
109 -3.876469 4 C s 136 3.753412 6 H s
119 -3.125031 4 C dxx 64 -3.076214 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.769281D+00
MO Center= -1.1D-01, -6.8D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.304766 4 C s 126 -4.288018 5 H s
64 -3.990223 3 Cl s 39 3.783069 2 C s
136 -3.639414 6 H s 119 3.440060 4 C dxx
122 3.221265 4 C dyy 53 -3.174116 2 C dxx
120 2.958272 4 C dxy 55 -2.461352 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806133D+00
MO Center= 5.5D-01, 9.2D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.551544 3 Cl s 80 -6.615390 3 Cl s
39 -5.809526 2 C s 95 -4.959862 3 Cl dzz
90 -4.869906 3 Cl dxx 93 -4.859220 3 Cl dyy
43 3.422339 2 C s 35 2.457513 2 C s
58 1.853001 2 C dzz 63 -1.840208 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355334D+00
MO Center= 4.1D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.134429 1 C s 74 1.928935 3 Cl px
39 1.899080 2 C s 71 -1.728243 3 Cl px
10 -1.271567 1 C s 77 -1.150787 3 Cl px
109 -0.981701 4 C s 44 0.818019 2 C px
65 0.674078 3 Cl px 35 -0.658438 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369456D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.826950 2 C s 109 -2.423300 4 C s
76 1.733219 3 Cl pz 73 -1.551671 3 Cl pz
75 -1.362028 3 Cl py 72 1.208049 3 Cl py
80 -1.078417 3 Cl s 39 -1.071058 2 C s
79 -1.055283 3 Cl pz 46 0.829878 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.448768D+00
MO Center= 5.0D-01, 8.9D-01, 4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.176783 2 C s 43 3.186398 2 C s
14 -2.160378 1 C s 10 -1.998464 1 C s
109 -1.659318 4 C s 105 -1.412943 4 C s
46 1.118147 2 C pz 85 0.921277 3 Cl dxy
6 0.752719 1 C s 64 -0.706699 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.472375D+00
MO Center= 5.2D-01, 8.9D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.895599 2 C s 105 -2.326977 4 C s
80 -1.801882 3 Cl s 10 1.192590 1 C s
109 -1.091235 4 C s 41 -1.085424 2 C py
86 -0.933120 3 Cl dxz 39 0.908167 2 C s
46 0.912311 2 C pz 88 0.810486 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.509593D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.427127 2 C s 14 -2.083937 1 C s
80 -1.746784 3 Cl s 75 -1.621338 3 Cl py
42 -1.461410 2 C pz 72 1.162764 3 Cl py
76 -1.081946 3 Cl pz 86 1.032575 3 Cl dxz
45 0.916660 2 C py 10 -0.828790 1 C s
Vector 122 Occ=0.000000D+00 E= 2.538669D+00
MO Center= 9.1D-02, 7.1D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.372000 2 C px 156 -1.311853 8 H s
39 -1.288671 2 C s 10 1.202107 1 C s
85 -0.953824 3 Cl dxy 14 -0.939018 1 C s
88 0.893494 3 Cl dyz 80 0.887040 3 Cl s
86 -0.829337 3 Cl dxz 91 0.820402 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.588207D+00
MO Center= 5.2D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.247881 2 C s 105 -1.469773 4 C s
64 -1.119991 3 Cl s 41 -1.106153 2 C py
95 1.063777 3 Cl dzz 42 1.054843 2 C pz
110 0.876347 4 C px 56 -0.861185 2 C dyy
87 0.780093 3 Cl dyy 89 -0.781556 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.661908D+00
MO Center= -9.2D-01, -1.6D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.073983 2 C s 109 -3.440099 4 C s
39 -3.374862 2 C s 14 -2.904198 1 C s
146 -2.705135 7 H s 176 2.531881 10 H s
13 -1.866757 1 C pz 156 1.753452 8 H s
166 -1.583605 9 H s 6 1.371886 1 C s
Vector 125 Occ=0.000000D+00 E= 2.736426D+00
MO Center= 3.0D-02, -7.0D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.241961 4 C s 43 4.768944 2 C s
64 -3.895277 3 Cl s 136 -3.128317 6 H s
166 2.539096 9 H s 101 2.136417 4 C s
126 -2.138513 5 H s 39 1.886905 2 C s
45 -1.484032 2 C py 119 1.440148 4 C dxx
Vector 126 Occ=0.000000D+00 E= 2.746166D+00
MO Center= -1.2D-01, 4.8D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.150290 3 Cl s 39 3.035563 2 C s
43 2.840162 2 C s 14 -2.138457 1 C s
166 -1.895941 9 H s 42 1.492429 2 C pz
146 1.378975 7 H s 136 1.357893 6 H s
12 -1.297305 1 C py 126 -1.261309 5 H s
Vector 127 Occ=0.000000D+00 E= 2.804729D+00
MO Center= -3.0D-02, -7.4D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.319498 3 Cl s 126 -3.625102 5 H s
101 2.262970 4 C s 136 -1.761459 6 H s
146 1.427045 7 H s 119 1.418050 4 C dxx
122 1.291215 4 C dyy 10 -1.202790 1 C s
12 -1.173177 1 C py 133 -1.176941 5 H py
Vector 128 Occ=0.000000D+00 E= 2.818976D+00
MO Center= 2.6D-01, -1.0D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.754174 2 C s 39 2.626943 2 C s
176 -2.422386 10 H s 64 -1.935225 3 Cl s
10 -1.875159 1 C s 14 1.730408 1 C s
156 1.565644 8 H s 104 -1.287829 4 C pz
41 1.244856 2 C py 100 1.008641 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.883894D+00
MO Center= 6.9D-02, -9.9D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.219667 6 H s 126 2.974071 5 H s
106 2.663653 4 C px 146 2.604388 7 H s
43 -2.180720 2 C s 110 -1.941037 4 C px
14 1.821897 1 C s 109 1.498770 4 C s
138 1.485372 6 H s 12 -1.422633 1 C py
Vector 130 Occ=0.000000D+00 E= 2.956902D+00
MO Center= -4.6D-01, -6.0D-01, -6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.691973 1 C s 43 -3.538523 2 C s
166 2.845607 9 H s 10 -2.224523 1 C s
176 2.176315 10 H s 136 2.031994 6 H s
109 1.514513 4 C s 126 1.507434 5 H s
101 -1.462752 4 C s 40 -1.279955 2 C px
Vector 131 Occ=0.000000D+00 E= 2.965688D+00
MO Center= -2.3D-01, -6.0D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.276527 10 H s 43 3.221401 2 C s
156 -2.914074 8 H s 14 -2.407125 1 C s
35 -1.625981 2 C s 101 1.527521 4 C s
136 -1.505987 6 H s 53 -1.370740 2 C dxx
6 1.268715 1 C s 122 1.152603 4 C dyy
Vector 132 Occ=0.000000D+00 E= 3.024100D+00
MO Center= -4.3D-01, -6.9D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.672529 8 H s 10 2.618159 1 C s
166 -1.835430 9 H s 14 -1.223016 1 C s
126 1.116109 5 H s 105 -1.096800 4 C s
6 1.052460 1 C s 146 -0.993190 7 H s
43 0.974245 2 C s 164 0.943850 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.140555D+00
MO Center= -4.0D-01, -7.3D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.294518 7 H s 136 1.649107 6 H s
105 -1.498269 4 C s 43 1.228937 2 C s
12 -1.209154 1 C py 80 -1.076610 3 Cl s
10 -1.032906 1 C s 25 0.730232 1 C dxy
120 0.712220 4 C dxy 123 0.706749 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.198014D+00
MO Center= -7.8D-01, -7.3D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.496882 2 C s 109 -1.873888 4 C s
146 -1.590694 7 H s 156 1.386447 8 H s
10 1.343052 1 C s 166 -1.319350 9 H s
39 -1.229148 2 C s 13 -1.204941 1 C pz
64 -1.080234 3 Cl s 115 -0.869874 4 C dxz
Vector 135 Occ=0.000000D+00 E= 3.232168D+00
MO Center= -8.4D-01, -7.5D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.840534 4 C s 166 -1.795474 9 H s
156 1.119693 8 H s 28 1.107023 1 C dyz
26 0.990956 1 C dxz 43 -0.994066 2 C s
146 0.850020 7 H s 64 0.760670 3 Cl s
25 0.734471 1 C dxy 168 0.722827 9 H s
Vector 136 Occ=0.000000D+00 E= 3.245551D+00
MO Center= -1.4D-01, -7.0D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.948391 5 H s 10 1.824623 1 C s
43 1.560916 2 C s 156 -1.477462 8 H s
166 -1.309034 9 H s 103 -1.018771 4 C py
176 0.979881 10 H s 177 -0.812994 10 H s
105 0.767829 4 C s 122 0.726411 4 C dyy
Vector 137 Occ=0.000000D+00 E= 3.303948D+00
MO Center= 1.8D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.958521 2 C s 10 -3.509385 1 C s
109 -3.442626 4 C s 14 -1.746998 1 C s
40 -1.677249 2 C px 120 1.681423 4 C dxy
105 1.453682 4 C s 176 1.272540 10 H s
127 1.169585 5 H s 6 0.985390 1 C s
Vector 138 Occ=0.000000D+00 E= 3.359237D+00
MO Center= 2.4D-01, -1.3D+00, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.506925 2 C s 42 -1.909948 2 C pz
14 -1.889829 1 C s 176 -1.454188 10 H s
105 -1.258457 4 C s 117 -1.207301 4 C dyz
39 -1.079970 2 C s 121 -1.078436 4 C dxz
177 -1.041021 10 H s 40 1.017891 2 C px
Vector 139 Occ=0.000000D+00 E= 3.405338D+00
MO Center= -2.5D-01, -6.5D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.143564 1 C s 43 -3.072042 2 C s
109 1.671918 4 C s 11 1.587924 1 C px
105 -1.557274 4 C s 35 -1.445049 2 C s
40 1.332484 2 C px 53 -1.318146 2 C dxx
64 -1.243641 3 Cl s 156 -1.210797 8 H s
Vector 140 Occ=0.000000D+00 E= 3.415055D+00
MO Center= 6.1D-02, -9.8D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.653780 2 C s 105 -4.973756 4 C s
176 2.383300 10 H s 42 2.259406 2 C pz
107 -1.754377 4 C py 120 1.441204 4 C dxy
41 -1.429965 2 C py 6 -1.399424 1 C s
101 1.399000 4 C s 106 1.392008 4 C px
Vector 141 Occ=0.000000D+00 E= 3.459943D+00
MO Center= -1.2D-01, -5.1D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.111158 2 C py 10 2.017076 1 C s
43 -1.953766 2 C s 57 -1.790057 2 C dyz
136 1.695567 6 H s 109 1.658661 4 C s
39 -1.603496 2 C s 14 1.395642 1 C s
38 -1.372861 2 C pz 6 -1.346624 1 C s
Vector 142 Occ=0.000000D+00 E= 3.482574D+00
MO Center= -8.7D-01, -3.9D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.698086 1 C s 11 3.048122 1 C px
40 2.903229 2 C px 39 -2.717026 2 C s
109 1.948336 4 C s 7 1.934918 1 C px
27 -1.895743 1 C dyy 105 -1.848842 4 C s
6 -1.699357 1 C s 126 -1.587376 5 H s
Vector 143 Occ=0.000000D+00 E= 3.511310D+00
MO Center= -1.0D+00, -5.8D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.796587 2 C py 43 -1.768292 2 C s
105 1.650592 4 C s 39 -1.625148 2 C s
28 1.377304 1 C dyz 25 -1.318862 1 C dxy
22 -1.064705 1 C dyz 14 0.918156 1 C s
19 0.899290 1 C dxy 26 -0.892282 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.549492D+00
MO Center= -1.0D+00, -4.4D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.722936 2 C s 39 -2.692719 2 C s
109 -2.362699 4 C s 10 1.755037 1 C s
41 1.636477 2 C py 12 -1.516785 1 C py
42 -1.503670 2 C pz 26 1.400987 1 C dxz
166 -1.347887 9 H s 9 -1.168948 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.561807D+00
MO Center= -8.1D-01, -3.6D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.509278 2 C s 109 -2.115285 4 C s
13 2.077352 1 C pz 40 -1.997952 2 C px
42 -1.863163 2 C pz 156 -1.583244 8 H s
80 -1.341304 3 Cl s 166 1.290814 9 H s
176 -1.254406 10 H s 136 -1.230223 6 H s
Vector 146 Occ=0.000000D+00 E= 3.608049D+00
MO Center= -1.8D-01, -6.1D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.750051 2 C s 109 -2.043099 4 C s
55 1.649032 2 C dxz 41 1.162813 2 C py
49 -1.085928 2 C dxz 102 -1.084084 4 C px
12 -1.012386 1 C py 9 0.959818 1 C pz
58 0.960078 2 C dzz 25 -0.896550 1 C dxy
Vector 147 Occ=0.000000D+00 E= 3.617944D+00
MO Center= -3.1D-01, -4.2D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.398767 2 C s 14 -3.271664 1 C s
6 3.177941 1 C s 146 -2.633285 7 H s
166 -2.619644 9 H s 176 -2.598101 10 H s
27 2.149119 1 C dyy 40 1.865661 2 C px
126 1.744625 5 H s 29 1.553968 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.665168D+00
MO Center= -1.9D-01, -4.9D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.141667 2 C s 54 -2.997479 2 C dxy
105 -2.533278 4 C s 107 -1.878471 4 C py
122 -1.693241 4 C dyy 41 -1.644960 2 C py
146 -1.505475 7 H s 109 1.488849 4 C s
48 1.459225 2 C dxy 25 -1.418240 1 C dxy
Vector 149 Occ=0.000000D+00 E= 3.674231D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.030550 8 H s 43 -2.827357 2 C s
9 -2.580854 1 C pz 29 -1.902533 1 C dzz
164 -1.731179 8 H pz 26 1.647802 1 C dxz
13 -1.623148 1 C pz 146 -1.477103 7 H s
109 1.437881 4 C s 8 1.372299 1 C py
Vector 150 Occ=0.000000D+00 E= 3.721448D+00
MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.472096 9 H s 43 3.273666 2 C s
28 -2.830928 1 C dyz 8 2.270294 1 C py
146 -2.083604 7 H s 12 1.989418 1 C py
57 1.856658 2 C dyz 126 1.598875 5 H s
103 1.422037 4 C py 14 -1.335817 1 C s
Vector 151 Occ=0.000000D+00 E= 3.795400D+00
MO Center= -2.0D-01, -7.0D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.431284 2 C s 126 -3.368030 5 H s
176 -3.006707 10 H s 120 2.808334 4 C dxy
55 -2.707350 2 C dxz 109 -2.649581 4 C s
101 2.514905 4 C s 39 -2.297091 2 C s
58 2.147360 2 C dzz 146 -2.133978 7 H s
Vector 152 Occ=0.000000D+00 E= 3.814968D+00
MO Center= -1.4D+00, -5.0D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.128351 2 C s 136 -2.001877 6 H s
109 -1.721618 4 C s 39 -1.614317 2 C s
119 1.617277 4 C dxx 101 1.359717 4 C s
126 -1.339855 5 H s 58 1.233728 2 C dzz
35 1.139539 2 C s 176 -1.125643 10 H s
Vector 153 Occ=0.000000D+00 E= 3.834186D+00
MO Center= -3.5D-01, -1.0D+00, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.120537 2 C s 136 -4.176731 6 H s
109 -3.984450 4 C s 119 3.019036 4 C dxx
39 -2.570471 2 C s 102 2.316231 4 C px
101 1.970947 4 C s 121 1.959475 4 C dxz
58 1.803014 2 C dzz 35 1.660560 2 C s
Vector 154 Occ=0.000000D+00 E= 3.929451D+00
MO Center= -3.1D-01, -1.0D+00, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.943218 1 C s 43 -2.452513 2 C s
176 1.249826 10 H s 10 -1.012919 1 C s
40 -1.010442 2 C px 55 1.001602 2 C dxz
11 -0.994816 1 C px 105 0.818674 4 C s
177 0.817253 10 H s 184 0.762421 10 H pz
Vector 155 Occ=0.000000D+00 E= 3.938425D+00
MO Center= -4.3D-01, -1.1D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.071581 2 C s 14 -3.039287 1 C s
109 -2.051993 4 C s 39 1.758098 2 C s
105 -1.029674 4 C s 80 -0.819324 3 Cl s
10 -0.774653 1 C s 136 0.688947 6 H s
15 -0.673537 1 C px 25 -0.611967 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.961286D+00
MO Center= -1.3D-01, -1.9D+00, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.010827 4 C s 131 -0.976862 5 H pz
134 0.830819 5 H pz 176 0.786257 10 H s
11 -0.696822 1 C px 64 -0.686060 3 Cl s
120 -0.679317 4 C dxy 42 0.651510 2 C pz
108 -0.566330 4 C pz 12 0.484822 1 C py
Vector 157 Occ=0.000000D+00 E= 3.970355D+00
MO Center= 1.2D+00, -1.5D+00, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.742128 2 C s 14 1.694591 1 C s
80 -1.376384 3 Cl s 109 -1.273253 4 C s
141 -1.023980 6 H pz 144 0.923003 6 H pz
115 0.649007 4 C dxz 121 -0.631026 4 C dxz
44 0.611623 2 C px 10 -0.526764 1 C s
Vector 158 Occ=0.000000D+00 E= 4.045794D+00
MO Center= -1.1D+00, -4.7D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.761158 2 C s 14 2.675863 1 C s
105 1.757699 4 C s 39 -1.299793 2 C s
146 -1.164575 7 H s 11 -1.036823 1 C px
80 0.943763 3 Cl s 126 0.946728 5 H s
101 -0.934474 4 C s 6 0.842429 1 C s
Vector 159 Occ=0.000000D+00 E= 4.057847D+00
MO Center= -1.0D+00, -4.9D-01, -5.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.345314 4 C s 43 -1.195792 2 C s
136 -0.988256 6 H s 146 0.988016 7 H s
120 -0.961959 4 C dxy 46 -0.875624 2 C pz
64 0.835532 3 Cl s 54 -0.699092 2 C dxy
137 -0.689650 6 H s 55 0.661497 2 C dxz
Vector 160 Occ=0.000000D+00 E= 4.085000D+00
MO Center= -3.1D-02, -8.0D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.825326 2 C s 105 -2.824718 4 C s
107 -1.549983 4 C py 41 -1.513242 2 C py
14 1.243878 1 C s 35 -1.224884 2 C s
176 1.059587 10 H s 58 -0.963270 2 C dzz
42 0.932532 2 C pz 140 -0.825426 6 H py
Vector 161 Occ=0.000000D+00 E= 4.116011D+00
MO Center= -5.7D-01, -3.2D-01, -8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.280505 6 H s 64 1.199614 3 Cl s
119 -1.049952 4 C dxx 41 -1.040342 2 C py
40 -0.986639 2 C px 166 -0.975709 9 H s
42 -0.895046 2 C pz 14 0.840370 1 C s
102 -0.825721 4 C px 43 -0.817542 2 C s
Vector 162 Occ=0.000000D+00 E= 4.130290D+00
MO Center= -1.2D+00, -1.5D-01, -9.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.403571 1 C pz 10 1.041550 1 C s
182 -0.809722 10 H px 40 0.769653 2 C px
157 -0.762468 8 H s 154 -0.723068 7 H pz
151 0.717204 7 H pz 179 0.665261 10 H px
105 -0.501341 4 C s 174 -0.493861 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.141300D+00
MO Center= -5.4D-01, -6.1D-01, -7.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.831909 2 C py 101 0.803063 4 C s
43 0.797804 2 C s 109 -0.783815 4 C s
176 -0.759543 10 H s 183 -0.745573 10 H py
180 0.688216 10 H py 10 -0.660962 1 C s
40 -0.639727 2 C px 42 -0.632296 2 C pz
Vector 164 Occ=0.000000D+00 E= 4.184370D+00
MO Center= -5.4D-01, -6.9D-01, -4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.791134 1 C s 39 -1.166698 2 C s
136 1.023775 6 H s 12 -0.886153 1 C py
106 -0.841506 4 C px 40 0.834406 2 C px
126 0.831007 5 H s 10 0.760805 1 C s
107 0.726116 4 C py 157 -0.713240 8 H s
Vector 165 Occ=0.000000D+00 E= 4.227387D+00
MO Center= -6.9D-01, -9.2D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.232769 2 C s 43 4.302707 2 C s
105 -3.624852 4 C s 80 -2.077069 3 Cl s
10 -1.658247 1 C s 109 -1.363972 4 C s
126 1.282833 5 H s 11 -1.220365 1 C px
103 1.161408 4 C py 120 -1.059166 4 C dxy
Vector 166 Occ=0.000000D+00 E= 4.295047D+00
MO Center= -1.5D+00, -4.5D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.231721 1 C s 43 2.144340 2 C s
14 1.593665 1 C s 109 -1.450328 4 C s
64 -1.298818 3 Cl s 136 1.273203 6 H s
40 -1.221489 2 C px 119 -1.119984 4 C dxx
156 -1.114379 8 H s 7 -1.105943 1 C px
Vector 167 Occ=0.000000D+00 E= 4.527243D+00
MO Center= -2.3D-01, -8.7D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.874802 2 C s 64 2.154664 3 Cl s
14 1.969351 1 C s 80 -1.718928 3 Cl s
63 1.514294 3 Cl s 105 1.424378 4 C s
126 -1.322384 5 H s 136 -1.295727 6 H s
177 -1.100729 10 H s 119 1.046847 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.595560D+00
MO Center= 5.3D-01, 9.6D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.088599 3 Cl s 63 6.761835 3 Cl s
90 -4.280986 3 Cl dxx 95 -4.236574 3 Cl dzz
93 -4.202563 3 Cl dyy 62 -3.654381 3 Cl s
87 -3.194507 3 Cl dyy 84 -3.176780 3 Cl dxx
89 -3.192650 3 Cl dzz 80 -3.040200 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.789211D+00
MO Center= -2.4D-01, -1.0D+00, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.540951 2 C px 7 1.216312 1 C px
103 -1.217404 4 C py 40 1.071274 2 C px
109 -0.961594 4 C s 6 0.927209 1 C s
37 -0.912738 2 C py 24 0.861054 1 C dxx
105 -0.834022 4 C s 122 -0.820969 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.908912D+00
MO Center= 4.3D-03, -7.9D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.966842 2 C s 14 -2.084104 1 C s
109 -1.868527 4 C s 177 -1.008195 10 H s
101 -0.992160 4 C s 103 -0.949886 4 C py
39 -0.940370 2 C s 80 -0.930631 3 Cl s
136 0.926273 6 H s 10 0.875160 1 C s
Vector 171 Occ=0.000000D+00 E= 4.925061D+00
MO Center= 6.9D-01, -1.4D+00, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.742693 2 C s 102 1.231233 4 C px
137 1.105520 6 H s 110 -1.083197 4 C px
64 0.949461 3 Cl s 139 0.923093 6 H px
127 -0.877110 5 H s 126 0.821694 5 H s
80 -0.753143 3 Cl s 101 -0.670230 4 C s
Vector 172 Occ=0.000000D+00 E= 5.022791D+00
MO Center= -1.7D+00, -5.3D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.493488 2 C s 8 -1.273903 1 C py
166 -1.259311 9 H s 22 1.145231 1 C dyz
80 -0.984038 3 Cl s 9 -0.952927 1 C pz
146 0.807060 7 H s 19 0.775836 1 C dxy
54 -0.737479 2 C dxy 14 -0.720227 1 C s
Vector 173 Occ=0.000000D+00 E= 5.049253D+00
MO Center= -1.7D+00, -7.4D-02, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.187197 2 C s 109 -2.629279 4 C s
39 -1.556626 2 C s 9 -1.200538 1 C pz
14 -1.038751 1 C s 8 1.023251 1 C py
146 -1.020037 7 H s 55 -0.958475 2 C dxz
156 0.936584 8 H s 161 -0.833646 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.676843D+00
MO Center= 4.4D-01, -1.3D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.271581 4 C s 105 5.523978 4 C s
43 -5.195178 2 C s 39 4.130882 2 C s
113 -2.907617 4 C dxx 116 -2.918242 4 C dyy
118 -2.896307 4 C dzz 35 2.535792 2 C s
14 2.361304 1 C s 119 -2.190667 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.784471D+00
MO Center= -4.6D-01, -4.2D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.476480 2 C s 35 4.531435 2 C s
6 4.108126 1 C s 105 -3.704292 4 C s
10 3.055606 1 C s 43 -2.820895 2 C s
47 -2.505786 2 C dxx 52 -2.474907 2 C dzz
50 -2.436384 2 C dyy 53 -2.339475 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.815475D+00
MO Center= -1.0D+00, -4.0D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.143778 1 C s 6 5.112571 1 C s
39 -5.129929 2 C s 105 2.765278 4 C s
21 -2.665801 1 C dyy 23 -2.665427 1 C dzz
35 -2.651988 2 C s 18 -2.600725 1 C dxx
27 -2.316952 1 C dyy 29 -2.326273 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440795D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.988645 3 Cl s 63 4.805152 3 Cl s
61 -3.154043 3 Cl s 84 -2.575388 3 Cl dxx
87 -2.578731 3 Cl dyy 89 -2.576727 3 Cl dzz
90 -1.994123 3 Cl dxx 95 -1.989079 3 Cl dzz
93 -1.976172 3 Cl dyy 80 -1.468981 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613322D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.862893 3 Cl pz 67 2.838435 3 Cl pz
73 -2.040914 3 Cl pz 43 1.586597 2 C s
68 -1.487925 3 Cl px 65 -1.475120 3 Cl px
69 -1.244095 3 Cl py 66 -1.233344 3 Cl py
76 1.121127 3 Cl pz 71 1.059198 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617826D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.808124 3 Cl px 65 2.785080 3 Cl px
71 -2.005545 3 Cl px 69 -1.925969 3 Cl py
66 -1.910299 3 Cl py 72 1.377504 3 Cl py
74 1.103731 3 Cl px 109 -0.881271 4 C s
75 -0.767635 3 Cl py 43 0.689803 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731113D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.678614 3 Cl py 69 2.672344 3 Cl py
72 -2.095526 3 Cl py 67 1.899955 3 Cl pz
70 1.895330 3 Cl pz 43 -1.875770 2 C s
39 1.742780 2 C s 75 1.572627 3 Cl py
73 -1.488786 3 Cl pz 65 1.414670 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462727D+01
MO Center= 5.0D-01, -1.4D+00, -1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.174470 4 C s 101 5.757803 4 C s
43 -5.007983 2 C s 97 -4.230678 4 C s
39 3.359142 2 C s 14 2.577788 1 C s
118 -2.572798 4 C dzz 116 -2.550022 4 C dyy
113 -2.534330 4 C dxx 124 -2.496780 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497348D+01
MO Center= -1.4D+00, -3.1D-01, -4.6D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.574396 1 C s 6 5.573211 1 C s
2 -4.202773 1 C s 39 3.766117 2 C s
18 -2.569841 1 C dxx 24 -2.575607 1 C dxx
21 -2.540752 1 C dyy 23 -2.546678 1 C dzz
27 -2.452869 1 C dyy 29 -2.395991 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537749D+01
MO Center= -1.9D-01, -4.0D-01, -4.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.569476 2 C s 10 -5.270124 1 C s
35 4.288283 2 C s 105 -4.137299 4 C s
31 -4.061348 2 C s 56 -3.063057 2 C dyy
53 -3.002992 2 C dxx 58 -3.011014 2 C dzz
52 -2.502429 2 C dzz 47 -2.465405 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214102D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978659 3 Cl s 61 -1.764230 3 Cl s
59 -1.555368 3 Cl s 64 1.146737 3 Cl s
63 1.091240 3 Cl s 62 0.779588 3 Cl s
84 -0.618359 3 Cl dxx 87 -0.619069 3 Cl dyy
89 -0.618592 3 Cl dzz 90 -0.452901 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026552D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061758D+01
MO Center= -4.1D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566573 2 C s 31 0.453172 2 C s
39 0.069012 2 C s 35 0.025898 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055864D+01
MO Center= 5.5D-01, -1.6D+00, -6.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566424 4 C s 97 0.452722 4 C s
105 0.055501 4 C s 101 0.033486 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054740D+01
MO Center= -1.6D+00, -2.9D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566349 1 C s 2 0.453590 1 C s
10 0.052858 1 C s 6 0.030849 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797815D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615778 3 Cl s 61 0.498254 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025273 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522255D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.905088 3 Cl py 67 0.719395 3 Cl pz
65 0.443001 3 Cl px 69 0.245357 3 Cl py
70 0.195015 3 Cl pz 68 0.120092 3 Cl px
72 0.033890 3 Cl py 73 0.026895 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516303D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.156097 3 Cl px 66 -0.315769 3 Cl py
67 -0.314558 3 Cl pz 68 0.313253 3 Cl px
69 -0.085559 3 Cl py 70 -0.085230 3 Cl pz
71 0.041690 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.516235D+00
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.958131 3 Cl pz 66 -0.784242 3 Cl py
70 0.259609 3 Cl pz 69 -0.212498 3 Cl py
65 0.046488 3 Cl px 73 0.034550 3 Cl pz
72 -0.028319 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.636248D-01
MO Center= 1.4D-01, 2.5D-01, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.454666 3 Cl s 35 0.313576 2 C s
62 -0.266392 3 Cl s 64 0.154882 3 Cl s
6 0.147535 1 C s 61 -0.138540 3 Cl s
31 -0.108097 2 C s 101 0.107505 4 C s
80 0.097590 3 Cl s 105 0.077570 4 C s
Vector 10 Occ=1.000000D+00 E=-8.499571D-01
MO Center= -2.8D-01, 1.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.457593 3 Cl s 6 -0.282617 1 C s
62 -0.267699 3 Cl s 35 -0.188933 2 C s
64 0.188306 3 Cl s 61 -0.139394 3 Cl s
101 -0.131125 4 C s 2 0.100485 1 C s
10 -0.085787 1 C s 80 0.084427 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.712645D-01
MO Center= -3.6D-01, -8.1D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.316349 4 C s 6 0.297928 1 C s
105 -0.172258 4 C s 35 -0.135902 2 C s
97 0.117870 4 C s 10 0.110248 1 C s
63 0.110009 3 Cl s 2 -0.104311 1 C s
36 -0.095436 2 C px 37 0.078878 2 C py
Vector 12 Occ=1.000000D+00 E=-6.581815D-01
MO Center= 3.1D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297826 2 C s 101 -0.238982 4 C s
63 -0.156526 3 Cl s 105 -0.141119 4 C s
6 -0.133588 1 C s 39 0.119028 2 C s
176 0.116135 10 H s 64 -0.104665 3 Cl s
175 0.102716 10 H s 31 -0.095265 2 C s
Vector 13 Occ=1.000000D+00 E=-5.427286D-01
MO Center= -3.9D-01, -4.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.193946 2 C pz 9 0.146961 1 C pz
43 -0.142975 2 C s 42 0.135949 2 C pz
34 0.125767 2 C pz 176 -0.121450 10 H s
146 -0.112210 7 H s 136 -0.109699 6 H s
5 0.101280 1 C pz 102 -0.101024 4 C px
Vector 14 Occ=1.000000D+00 E=-5.333725D-01
MO Center= -6.0D-02, -6.6D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159319 3 Cl py 102 -0.154603 4 C px
136 -0.150988 6 H s 64 0.140335 3 Cl s
126 0.129414 5 H s 8 -0.121485 1 C py
98 -0.114162 4 C px 63 0.104415 3 Cl s
66 -0.104193 3 Cl py 135 -0.104342 6 H s
Vector 15 Occ=1.000000D+00 E=-5.070414D-01
MO Center= -5.1D-01, -7.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.168752 4 C py 126 -0.154959 5 H s
36 0.152629 2 C px 166 0.152725 9 H s
8 -0.149939 1 C py 74 0.148472 3 Cl px
7 -0.128070 1 C px 99 0.120758 4 C py
37 -0.119151 2 C py 125 -0.109404 5 H s
Vector 16 Occ=1.000000D+00 E=-4.526618D-01
MO Center= -7.1D-01, -5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.186542 1 C pz 156 0.183624 8 H s
36 0.165425 2 C px 7 -0.152378 1 C px
13 0.137254 1 C pz 155 0.135145 8 H s
40 0.132905 2 C px 76 -0.130710 3 Cl pz
5 0.128028 1 C pz 43 0.118538 2 C s
Vector 17 Occ=1.000000D+00 E=-4.403682D-01
MO Center= -7.5D-01, -3.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202081 1 C py 146 0.197640 7 H s
12 0.159542 1 C py 37 -0.149432 2 C py
145 0.146372 7 H s 4 0.138871 1 C py
102 -0.130968 4 C px 136 -0.130930 6 H s
76 0.110284 3 Cl pz 103 0.103976 4 C py
Vector 18 Occ=1.000000D+00 E=-4.268808D-01
MO Center= -1.5D-01, -1.3D-02, -6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.287621 3 Cl py 76 0.197423 3 Cl pz
66 -0.184111 3 Cl py 64 0.143391 3 Cl s
78 0.139521 3 Cl py 72 0.137020 3 Cl py
38 -0.134676 2 C pz 166 -0.134390 9 H s
67 -0.126937 3 Cl pz 9 0.126026 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.603101D-01
MO Center= 4.6D-01, 8.4D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.461335 3 Cl px 77 0.324818 3 Cl px
65 -0.283238 3 Cl px 75 -0.258728 3 Cl py
71 0.215586 3 Cl px 78 -0.185425 3 Cl py
66 0.158554 3 Cl py 72 -0.120621 3 Cl py
76 0.090458 3 Cl pz 7 0.085627 1 C px
Vector 20 Occ=1.000000D+00 E=-3.574614D-01
MO Center= 4.9D-01, 8.5D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.424811 3 Cl pz 79 0.297792 3 Cl pz
67 -0.260544 3 Cl pz 75 -0.235755 3 Cl py
74 -0.216237 3 Cl px 73 0.198486 3 Cl pz
78 -0.158428 3 Cl py 77 -0.149207 3 Cl px
66 0.144146 3 Cl py 176 0.139111 10 H s
Vector 21 Occ=0.000000D+00 E=-4.915666D-02
MO Center= 3.8D-01, -1.4D+00, 1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.052664 2 C s 80 -1.271120 3 Cl s
14 -0.817233 1 C s 46 0.613003 2 C pz
112 0.384452 4 C pz 108 0.364609 4 C pz
105 0.345942 4 C s 39 -0.328879 2 C s
82 0.313057 3 Cl py 45 0.305048 2 C py
Vector 22 Occ=0.000000D+00 E=-2.606122D-03
MO Center= -6.8D-01, -1.3D+00, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.732632 1 C s 43 -3.037464 2 C s
109 2.261352 4 C s 168 -1.433810 9 H s
178 -1.431282 10 H s 46 -1.102073 2 C pz
80 1.072068 3 Cl s 128 -1.006485 5 H s
44 0.778107 2 C px 148 -0.673560 7 H s
Vector 23 Occ=0.000000D+00 E= 1.922077D-02
MO Center= -2.0D-01, -1.2D+00, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.014724 2 C s 109 -2.445896 4 C s
148 -2.182075 7 H s 138 1.903889 6 H s
128 1.787563 5 H s 178 -1.433862 10 H s
14 1.405807 1 C s 80 -1.385251 3 Cl s
110 -0.603879 4 C px 16 0.594921 1 C py
Vector 24 Occ=0.000000D+00 E= 1.999107D-02
MO Center= -6.3D-01, -8.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.627235 2 C s 14 -5.811724 1 C s
178 -3.158663 10 H s 168 1.795282 9 H s
138 -1.720534 6 H s 128 1.344744 5 H s
46 -1.127831 2 C pz 110 1.107550 4 C px
158 1.025712 8 H s 109 -0.915800 4 C s
Vector 25 Occ=0.000000D+00 E= 2.961970D-02
MO Center= -1.2D+00, -8.0D-01, -5.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.501941 2 C s 14 -2.861043 1 C s
138 2.761329 6 H s 158 2.532481 8 H s
128 -2.276419 5 H s 168 -2.032479 9 H s
148 1.824633 7 H s 109 -1.427824 4 C s
110 -1.356937 4 C px 178 -1.333497 10 H s
Vector 26 Occ=0.000000D+00 E= 4.012700D-02
MO Center= 1.6D-01, 4.7D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.021036 2 C s 109 -4.680242 4 C s
80 -4.273070 3 Cl s 14 -2.780522 1 C s
158 -2.063514 8 H s 138 1.875193 6 H s
46 1.721538 2 C pz 148 1.698661 7 H s
82 1.462205 3 Cl py 168 1.107098 9 H s
Vector 27 Occ=0.000000D+00 E= 5.005273D-02
MO Center= -6.1D-01, -1.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.682731 2 C s 109 -7.524583 4 C s
148 4.363719 7 H s 158 -2.910038 8 H s
128 2.812621 5 H s 45 -2.438059 2 C py
110 2.212415 4 C px 14 -2.119726 1 C s
80 2.064020 3 Cl s 168 -2.033471 9 H s
Vector 28 Occ=0.000000D+00 E= 5.108663D-02
MO Center= -2.5D-01, -1.0D+00, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.347024 5 H s 138 -4.278374 6 H s
168 -4.120807 9 H s 14 3.339441 1 C s
43 -2.481116 2 C s 110 2.492856 4 C px
148 1.911483 7 H s 16 -1.543276 1 C py
178 1.266224 10 H s 111 1.119618 4 C py
Vector 29 Occ=0.000000D+00 E= 7.307358D-02
MO Center= -5.4D-01, -4.9D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.549643 2 C s 109 -10.008738 4 C s
14 -8.969006 1 C s 15 -3.841203 1 C px
46 3.548685 2 C pz 111 -3.376185 4 C py
178 3.135853 10 H s 45 -2.964389 2 C py
168 -2.401403 9 H s 158 2.206999 8 H s
Vector 30 Occ=0.000000D+00 E= 8.443731D-02
MO Center= -1.9D-01, -4.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.389192 2 C s 14 -3.934564 1 C s
45 -3.674292 2 C py 109 -3.132493 4 C s
111 -2.217565 4 C py 16 2.108380 1 C py
128 -1.957119 5 H s 158 1.687070 8 H s
80 1.556828 3 Cl s 17 -1.266594 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.821764D-02
MO Center= 5.8D-02, -7.2D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.310946 2 C s 109 -8.603601 4 C s
14 -4.728373 1 C s 80 -3.301538 3 Cl s
111 -2.518551 4 C py 46 2.402888 2 C pz
158 2.309141 8 H s 17 -1.953978 1 C pz
178 1.675861 10 H s 112 1.423342 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.072315D-01
MO Center= -4.6D-01, -6.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.615933 2 C s 14 -13.859258 1 C s
109 -13.761846 4 C s 44 -4.934545 2 C px
128 4.568787 5 H s 45 -4.252644 2 C py
15 -4.217869 1 C px 110 2.874301 4 C px
16 2.405451 1 C py 17 2.126449 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.113209D-01
MO Center= 3.0D-02, -7.0D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.589684 2 C s 80 -4.836463 3 Cl s
46 3.150116 2 C pz 138 -2.843327 6 H s
158 -2.757115 8 H s 168 2.751088 9 H s
44 2.690197 2 C px 111 -2.700356 4 C py
14 -2.304089 1 C s 109 -2.295768 4 C s
Vector 34 Occ=0.000000D+00 E= 1.156192D-01
MO Center= -2.0D-01, 1.8D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.485687 4 C s 14 -12.476127 1 C s
44 -7.893508 2 C px 15 -5.828669 1 C px
45 4.365386 2 C py 111 4.290094 4 C py
168 -3.469914 9 H s 43 2.344459 2 C s
128 2.091386 5 H s 110 -1.703511 4 C px
Vector 35 Occ=0.000000D+00 E= 1.200367D-01
MO Center= 4.6D-01, 5.9D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.537747 4 C s 14 -9.554155 1 C s
43 8.108892 2 C s 44 -7.033298 2 C px
45 3.777940 2 C py 80 -2.889581 3 Cl s
15 -2.619785 1 C px 110 1.873852 4 C px
39 -1.692418 2 C s 82 1.692770 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.266679D-01
MO Center= 6.3D-02, 4.5D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.251588 1 C s 109 -14.630867 4 C s
44 6.428300 2 C px 46 6.133635 2 C pz
45 -5.215395 2 C py 15 4.336477 1 C px
111 -4.343439 4 C py 17 -3.577722 1 C pz
158 3.290474 8 H s 16 2.996721 1 C py
Vector 37 Occ=0.000000D+00 E= 1.307313D-01
MO Center= -4.0D-02, -6.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.496697 2 C s 80 -11.128708 3 Cl s
46 6.231085 2 C pz 45 5.302915 2 C py
109 -4.082158 4 C s 83 2.663344 3 Cl pz
17 -2.529279 1 C pz 44 2.524499 2 C px
14 -2.335936 1 C s 112 -1.667215 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.359612D-01
MO Center= -7.5D-01, -3.7D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.251512 1 C s 44 6.835139 2 C px
109 -5.511157 4 C s 178 -4.902147 10 H s
46 -4.307303 2 C pz 111 -3.177539 4 C py
43 2.436396 2 C s 148 -2.127691 7 H s
158 -2.116498 8 H s 168 -1.921014 9 H s
Vector 39 Occ=0.000000D+00 E= 1.494177D-01
MO Center= -4.7D-01, -1.4D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.075118 1 C s 43 -8.669316 2 C s
109 -7.327731 4 C s 178 5.821945 10 H s
46 4.438307 2 C pz 44 3.871343 2 C px
168 -3.790206 9 H s 158 -3.221828 8 H s
16 -2.182548 1 C py 80 -2.173478 3 Cl s
Vector 40 Occ=0.000000D+00 E= 1.524462D-01
MO Center= -5.1D-01, 3.5D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.234902 2 C s 109 -14.662691 4 C s
80 -4.932027 3 Cl s 44 3.972580 2 C px
178 -3.834576 10 H s 14 -3.696213 1 C s
148 3.649741 7 H s 158 2.986181 8 H s
168 -2.846787 9 H s 45 -2.760514 2 C py
Vector 41 Occ=0.000000D+00 E= 1.581528D-01
MO Center= 5.7D-01, -7.5D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.038284 1 C s 43 -12.306193 2 C s
138 -8.656378 6 H s 110 7.457383 4 C px
15 6.962881 1 C px 148 5.501578 7 H s
17 4.062982 1 C pz 46 -3.922802 2 C pz
16 -3.501096 1 C py 80 3.128716 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.638579D-01
MO Center= 2.7D-01, -8.7D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.304748 2 C s 14 -15.367572 1 C s
109 -12.898073 4 C s 128 -8.736261 5 H s
111 -8.446980 4 C py 138 6.825597 6 H s
80 -5.061125 3 Cl s 110 -4.797416 4 C px
168 3.499298 9 H s 148 3.409523 7 H s
Vector 43 Occ=0.000000D+00 E= 1.807933D-01
MO Center= -5.3D-01, -1.5D+00, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.923705 2 C s 109 -19.349410 4 C s
80 -8.985592 3 Cl s 110 6.449946 4 C px
128 5.979782 5 H s 14 -5.573175 1 C s
158 -5.428525 8 H s 148 4.093108 7 H s
17 3.768828 1 C pz 45 -2.820614 2 C py
Vector 44 Occ=0.000000D+00 E= 1.848902D-01
MO Center= -8.8D-01, -2.4D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.729702 2 C s 109 -21.795901 4 C s
14 -12.118946 1 C s 45 -7.963750 2 C py
80 6.901550 3 Cl s 168 -6.753080 9 H s
110 5.553166 4 C px 148 5.086059 7 H s
16 -4.450830 1 C py 46 3.708207 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.139664D-01
MO Center= -1.1D+00, -1.1D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.277790 2 C s 14 -9.373988 1 C s
109 -7.771596 4 C s 80 -5.072863 3 Cl s
105 -3.604291 4 C s 15 -3.364302 1 C px
158 -2.445569 8 H s 127 2.379820 5 H s
44 -2.233402 2 C px 168 2.209325 9 H s
Vector 46 Occ=0.000000D+00 E= 2.246709D-01
MO Center= -6.2D-01, -2.6D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.052736 2 C s 109 -26.299672 4 C s
14 -24.513822 1 C s 80 -10.563800 3 Cl s
46 9.301407 2 C pz 44 -5.807313 2 C px
15 -5.250933 1 C px 45 -5.221526 2 C py
110 4.328320 4 C px 178 4.207683 10 H s
Vector 47 Occ=0.000000D+00 E= 2.421812D-01
MO Center= -3.6D-01, -1.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.093812 3 Cl s 109 -10.574504 4 C s
45 -8.180435 2 C py 43 -7.959734 2 C s
14 6.215186 1 C s 46 -4.153489 2 C pz
111 -4.159928 4 C py 105 3.786688 4 C s
82 -3.757863 3 Cl py 16 -3.121449 1 C py
Vector 48 Occ=0.000000D+00 E= 2.580981D-01
MO Center= -2.1D-01, -4.1D-01, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.513282 2 C s 14 -9.243586 1 C s
80 -7.269165 3 Cl s 177 -3.951150 10 H s
110 3.327794 4 C px 138 -2.705063 6 H s
15 -2.689024 1 C px 44 -2.428952 2 C px
39 -2.378237 2 C s 128 2.124031 5 H s
Vector 49 Occ=0.000000D+00 E= 2.749447D-01
MO Center= 8.1D-02, -6.8D-01, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.186821 2 C s 14 -15.518550 1 C s
109 -9.195642 4 C s 80 -5.872685 3 Cl s
110 -5.280519 4 C px 10 -4.953677 1 C s
111 -4.753804 4 C py 44 4.558641 2 C px
138 3.983153 6 H s 177 -3.759946 10 H s
Vector 50 Occ=0.000000D+00 E= 3.006062D-01
MO Center= -8.6D-01, -4.6D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.631219 1 C s 109 -8.215988 4 C s
39 -7.102321 2 C s 10 6.418041 1 C s
157 -4.692762 8 H s 147 -3.728043 7 H s
105 3.704483 4 C s 46 3.598566 2 C pz
167 -3.615356 9 H s 44 3.478805 2 C px
Vector 51 Occ=0.000000D+00 E= 3.114962D-01
MO Center= -2.3D-01, -8.7D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.251013 4 C s 110 -6.640232 4 C px
10 5.287666 1 C s 45 5.108611 2 C py
14 4.459719 1 C s 138 4.149138 6 H s
127 -4.086844 5 H s 43 -3.656311 2 C s
137 3.338472 6 H s 147 -3.301348 7 H s
Vector 52 Occ=0.000000D+00 E= 3.339219D-01
MO Center= -2.2D-01, -4.6D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.791017 2 C s 109 -27.117462 4 C s
80 -15.496138 3 Cl s 177 -6.614652 10 H s
39 6.125553 2 C s 110 5.924797 4 C px
14 -5.743999 1 C s 105 -4.166804 4 C s
178 -4.177169 10 H s 157 -4.010840 8 H s
Vector 53 Occ=0.000000D+00 E= 4.134052D-01
MO Center= -7.0D-01, 2.8D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.489264 1 C s 105 -5.628959 4 C s
6 -2.663750 1 C s 167 -2.594582 9 H s
39 2.142490 2 C s 109 2.147746 4 C s
43 -1.987835 2 C s 16 -1.974289 1 C py
101 1.592821 4 C s 168 -1.591910 9 H s
Vector 54 Occ=0.000000D+00 E= 4.257500D-01
MO Center= -1.5D-01, 5.5D-01, 6.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.834915 2 C s 14 -8.616266 1 C s
109 -7.664191 4 C s 64 3.816485 3 Cl s
80 -3.611731 3 Cl s 39 -3.482706 2 C s
10 -3.044608 1 C s 105 -1.936704 4 C s
82 1.834910 3 Cl py 157 1.725493 8 H s
Vector 55 Occ=0.000000D+00 E= 4.357437D-01
MO Center= 1.5D-01, -1.8D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.328060 2 C s 109 -10.850417 4 C s
105 -9.323716 4 C s 14 -6.914518 1 C s
46 4.730080 2 C pz 80 -4.722367 3 Cl s
45 -4.070080 2 C py 110 3.568443 4 C px
101 3.388198 4 C s 44 -3.108892 2 C px
Vector 56 Occ=0.000000D+00 E= 4.403409D-01
MO Center= -2.9D-01, -4.4D-01, -8.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.542838 4 C s 111 4.850414 4 C py
128 4.578407 5 H s 10 3.951851 1 C s
44 -3.629506 2 C px 14 -3.565519 1 C s
110 3.553849 4 C px 43 -3.314558 2 C s
138 -2.946275 6 H s 127 2.434064 5 H s
Vector 57 Occ=0.000000D+00 E= 4.734988D-01
MO Center= -2.0D-01, 3.3D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.816784 4 C s 10 3.696100 1 C s
14 2.871597 1 C s 46 -2.783446 2 C pz
105 -2.726525 4 C s 158 -2.288635 8 H s
17 2.080037 1 C pz 43 1.997068 2 C s
177 -1.733427 10 H s 147 -1.646333 7 H s
Vector 58 Occ=0.000000D+00 E= 4.871868D-01
MO Center= 4.0D-01, -1.6D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.724763 2 C s 14 -11.349295 1 C s
105 -8.984756 4 C s 39 6.248666 2 C s
80 -5.981768 3 Cl s 10 -4.907987 1 C s
109 4.398308 4 C s 44 -3.556671 2 C px
101 2.800279 4 C s 15 -1.949761 1 C px
Vector 59 Occ=0.000000D+00 E= 4.914210D-01
MO Center= 1.5D-01, 3.0D-02, 7.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.500629 4 C s 43 16.317757 2 C s
45 -3.840473 2 C py 14 -3.351210 1 C s
80 -3.097091 3 Cl s 10 -2.786115 1 C s
46 2.482813 2 C pz 105 2.012075 4 C s
128 1.868332 5 H s 78 1.792275 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.001995D-01
MO Center= 2.7D-01, 1.2D-02, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.835820 4 C s 109 -3.600876 4 C s
39 3.242774 2 C s 138 3.215132 6 H s
10 -2.879920 1 C s 14 -2.610581 1 C s
110 -1.967198 4 C px 46 -1.654202 2 C pz
101 -1.607423 4 C s 77 1.571537 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.105866D-01
MO Center= -5.1D-03, -3.8D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.286436 2 C s 14 11.150466 1 C s
43 -11.150872 2 C s 10 -10.321349 1 C s
109 4.538636 4 C s 46 -4.505081 2 C pz
105 -4.468815 4 C s 35 -3.824481 2 C s
44 3.537021 2 C px 6 2.778021 1 C s
Vector 62 Occ=0.000000D+00 E= 5.159278D-01
MO Center= -4.9D-01, 1.7D-01, -1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.078226 1 C s 14 -7.015939 1 C s
109 6.137875 4 C s 46 -3.898439 2 C pz
44 -2.974762 2 C px 17 2.609068 1 C pz
40 2.564280 2 C px 6 -2.230717 1 C s
168 2.241869 9 H s 178 -1.496696 10 H s
Vector 63 Occ=0.000000D+00 E= 5.339056D-01
MO Center= 2.1D-01, -2.7D-01, 8.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.656818 2 C s 39 5.363425 2 C s
41 -2.556398 2 C py 44 -2.279688 2 C px
80 2.199508 3 Cl s 128 2.162800 5 H s
110 1.910530 4 C px 178 1.897822 10 H s
107 -1.786628 4 C py 16 -1.728678 1 C py
Vector 64 Occ=0.000000D+00 E= 5.553104D-01
MO Center= -8.9D-02, -1.1D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.380293 2 C s 14 -8.131000 1 C s
105 -5.549057 4 C s 39 -5.377949 2 C s
64 -3.385221 3 Cl s 109 -2.856464 4 C s
10 -2.098795 1 C s 158 2.075289 8 H s
15 -2.048819 1 C px 148 -1.928005 7 H s
Vector 65 Occ=0.000000D+00 E= 5.605387D-01
MO Center= 1.3D-01, -8.2D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.476988 2 C s 39 8.910965 2 C s
105 -8.646838 4 C s 14 -6.778864 1 C s
80 -6.781179 3 Cl s 109 -4.452929 4 C s
10 -4.032732 1 C s 177 -3.383080 10 H s
101 2.650918 4 C s 15 -2.598626 1 C px
Vector 66 Occ=0.000000D+00 E= 5.724301D-01
MO Center= -6.4D-01, -2.9D-01, 2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.514696 1 C s 43 -6.981219 2 C s
109 5.531759 4 C s 14 4.595058 1 C s
80 -4.531892 3 Cl s 64 4.178181 3 Cl s
110 -3.267096 4 C px 6 -3.173704 1 C s
44 2.765676 2 C px 39 2.472795 2 C s
Vector 67 Occ=0.000000D+00 E= 5.809734D-01
MO Center= -4.5D-01, -7.6D-01, -5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.844562 2 C s 39 7.180046 2 C s
10 -6.151345 1 C s 109 -4.909087 4 C s
80 -3.470556 3 Cl s 46 2.181400 2 C pz
148 -2.029545 7 H s 35 -1.904741 2 C s
177 -1.846894 10 H s 178 1.751121 10 H s
Vector 68 Occ=0.000000D+00 E= 5.877177D-01
MO Center= -8.8D-01, -4.9D-01, -5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.334262 2 C s 105 -4.378209 4 C s
10 -4.269823 1 C s 109 2.997296 4 C s
177 -2.622855 10 H s 12 -2.438958 1 C py
157 2.244832 8 H s 147 2.026942 7 H s
35 -1.985298 2 C s 168 1.944550 9 H s
Vector 69 Occ=0.000000D+00 E= 6.006880D-01
MO Center= -8.7D-01, -6.9D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.066337 2 C s 109 -7.795655 4 C s
39 4.503124 2 C s 105 -3.931922 4 C s
11 -3.576832 1 C px 14 -3.272990 1 C s
111 -2.702280 4 C py 168 2.593021 9 H s
80 -2.556248 3 Cl s 64 -2.501290 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.046642D-01
MO Center= -3.7D-01, -4.7D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.626540 2 C s 10 4.893888 1 C s
39 -4.603982 2 C s 105 -3.329186 4 C s
44 -3.094260 2 C px 109 -3.109424 4 C s
14 -2.611429 1 C s 157 -2.374286 8 H s
178 2.266314 10 H s 46 1.975253 2 C pz
Vector 71 Occ=0.000000D+00 E= 6.125408D-01
MO Center= -4.2D-01, -7.4D-01, -4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.907150 2 C s 43 6.366481 2 C s
105 -5.145258 4 C s 14 -4.934410 1 C s
80 -3.779163 3 Cl s 177 -3.256485 10 H s
10 -3.229433 1 C s 35 -2.834955 2 C s
167 2.418000 9 H s 158 2.145359 8 H s
Vector 72 Occ=0.000000D+00 E= 6.249935D-01
MO Center= 2.0D-01, -2.9D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.395053 3 Cl s 43 -4.616492 2 C s
10 -4.357570 1 C s 80 -2.967052 3 Cl s
109 2.587396 4 C s 14 2.498985 1 C s
39 -2.251880 2 C s 63 -1.963948 3 Cl s
177 1.902876 10 H s 147 1.824364 7 H s
Vector 73 Occ=0.000000D+00 E= 6.350474D-01
MO Center= 1.1D-01, -3.5D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.608753 2 C s 109 -9.990445 4 C s
64 -7.774818 3 Cl s 39 5.961384 2 C s
14 -5.846260 1 C s 177 -3.981281 10 H s
63 2.762186 3 Cl s 80 2.683605 3 Cl s
107 -2.342730 4 C py 45 -2.054333 2 C py
Vector 74 Occ=0.000000D+00 E= 6.522631D-01
MO Center= 1.6D-01, -1.3D+00, -6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.811632 2 C s 109 -10.488327 4 C s
39 6.961166 2 C s 110 5.279629 4 C px
137 -4.543227 6 H s 127 4.262267 5 H s
106 3.980631 4 C px 45 -2.955862 2 C py
64 -2.941677 3 Cl s 105 -2.500413 4 C s
Vector 75 Occ=0.000000D+00 E= 6.757524D-01
MO Center= -5.5D-02, -6.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.723007 1 C s 105 8.262763 4 C s
109 -7.331244 4 C s 39 -6.863944 2 C s
43 -6.886032 2 C s 80 6.119008 3 Cl s
64 -4.339091 3 Cl s 45 -4.080331 2 C py
41 3.952712 2 C py 107 3.503393 4 C py
Vector 76 Occ=0.000000D+00 E= 6.944069D-01
MO Center= -7.6D-01, -4.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.564450 1 C s 39 9.521233 2 C s
105 -7.824368 4 C s 10 5.261803 1 C s
80 -5.220190 3 Cl s 157 -4.627923 8 H s
147 -3.982893 7 H s 109 3.473547 4 C s
41 -3.057117 2 C py 107 -2.979141 4 C py
Vector 77 Occ=0.000000D+00 E= 7.317804D-01
MO Center= -3.1D-01, -3.3D-01, -2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.567796 2 C s 109 -16.088826 4 C s
39 -15.813048 2 C s 80 -9.206244 3 Cl s
10 7.594343 1 C s 14 -7.331933 1 C s
35 4.938015 2 C s 177 -3.793761 10 H s
105 3.512692 4 C s 46 3.293290 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.425339D-01
MO Center= 5.7D-03, -3.9D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.521398 1 C s 14 -4.857174 1 C s
64 -4.403740 3 Cl s 40 4.024007 2 C px
80 3.753024 3 Cl s 11 2.781135 1 C px
43 -2.524905 2 C s 109 2.382461 4 C s
6 -2.289791 1 C s 105 -2.204176 4 C s
Vector 79 Occ=0.000000D+00 E= 7.784161D-01
MO Center= -2.5D-03, -2.0D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.966565 2 C s 105 -3.037058 4 C s
107 -2.559967 4 C py 106 -2.040749 4 C px
12 2.011353 1 C py 40 1.967025 2 C px
109 1.758884 4 C s 126 -1.731545 5 H s
128 1.665483 5 H s 111 1.583475 4 C py
Vector 80 Occ=0.000000D+00 E= 8.072806D-01
MO Center= -4.1D-01, 9.7D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.918019 2 C s 14 -11.666884 1 C s
39 -11.148968 2 C s 10 8.740860 1 C s
80 -4.115701 3 Cl s 11 2.954751 1 C px
35 2.880750 2 C s 64 2.640546 3 Cl s
15 -2.515418 1 C px 6 -2.305982 1 C s
Vector 81 Occ=0.000000D+00 E= 8.528462D-01
MO Center= -2.8D-01, -5.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.662525 2 C s 109 -7.611203 4 C s
39 -5.045647 2 C s 64 3.827297 3 Cl s
105 3.340489 4 C s 80 -3.252670 3 Cl s
14 -2.955323 1 C s 10 -2.229147 1 C s
42 -1.867506 2 C pz 40 -1.803656 2 C px
Vector 82 Occ=0.000000D+00 E= 8.813308D-01
MO Center= -1.1D-01, -1.5D-01, 5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.160414 2 C s 64 6.875812 3 Cl s
39 -6.052627 2 C s 80 -3.613482 3 Cl s
109 -3.305380 4 C s 63 -2.522895 3 Cl s
14 -2.119250 1 C s 35 1.688192 2 C s
106 -1.616378 4 C px 95 -1.532791 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.076338D-01
MO Center= -1.6D-01, -5.0D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.750970 2 C s 64 -3.584153 3 Cl s
109 -2.989012 4 C s 41 1.970498 2 C py
110 1.791521 4 C px 105 1.747466 4 C s
42 -1.397744 2 C pz 63 1.309605 3 Cl s
106 -1.255104 4 C px 176 -1.234258 10 H s
Vector 84 Occ=0.000000D+00 E= 9.399795D-01
MO Center= -1.9D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.146893 2 C s 40 -2.447581 2 C px
109 -2.456691 4 C s 106 2.034772 4 C px
80 -1.713827 3 Cl s 107 1.594692 4 C py
136 -1.426978 6 H s 10 -1.181365 1 C s
46 1.132449 2 C pz 138 1.125455 6 H s
Vector 85 Occ=0.000000D+00 E= 9.839379D-01
MO Center= -9.6D-02, -9.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.515888 2 C s 10 -2.803386 1 C s
64 -2.573943 3 Cl s 109 -2.310445 4 C s
14 1.594034 1 C s 43 -1.399477 2 C s
41 -1.255745 2 C py 80 1.109967 3 Cl s
58 -1.071142 2 C dzz 101 -1.055399 4 C s
Vector 86 Occ=0.000000D+00 E= 9.996563D-01
MO Center= -2.8D-01, -9.2D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.281034 2 C s 109 -3.682918 4 C s
39 2.490754 2 C s 40 -1.891451 2 C px
80 -1.776874 3 Cl s 10 -1.714755 1 C s
42 1.683849 2 C pz 11 -1.595822 1 C px
46 1.415231 2 C pz 111 -1.272023 4 C py
Vector 87 Occ=0.000000D+00 E= 1.044493D+00
MO Center= -3.6D-01, -3.9D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.088755 1 C s 64 -3.031732 3 Cl s
43 -2.492750 2 C s 6 -2.191366 1 C s
105 1.599079 4 C s 39 -1.540671 2 C s
40 -1.394959 2 C px 29 -1.330112 1 C dzz
42 1.316861 2 C pz 27 -1.299596 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.056384D+00
MO Center= -6.0D-02, -7.8D-01, -6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.088041 2 C s 64 -4.846678 3 Cl s
42 4.663046 2 C pz 35 -2.244451 2 C s
13 -1.959119 1 C pz 107 -1.891248 4 C py
10 -1.808027 1 C s 176 1.771537 10 H s
128 1.630085 5 H s 58 -1.436889 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.096694D+00
MO Center= -7.7D-01, -3.1D-01, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.065881 2 C s 105 -5.234838 4 C s
109 -4.839899 4 C s 14 -3.352742 1 C s
46 2.769470 2 C pz 80 -2.752175 3 Cl s
12 -1.910051 1 C py 101 1.887818 4 C s
13 1.569384 1 C pz 39 1.472839 2 C s
Vector 90 Occ=0.000000D+00 E= 1.126866D+00
MO Center= -3.8D-01, -8.8D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.689451 1 C s 43 -3.907390 2 C s
64 3.708022 3 Cl s 40 -2.240260 2 C px
44 1.997337 2 C px 80 -1.273976 3 Cl s
39 -1.261677 2 C s 63 -1.258272 3 Cl s
15 1.180154 1 C px 123 -1.076638 4 C dyz
Vector 91 Occ=0.000000D+00 E= 1.152740D+00
MO Center= -4.6D-01, -5.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.095893 2 C s 41 5.274359 2 C py
109 -4.197966 4 C s 42 -3.244736 2 C pz
105 3.239357 4 C s 12 -2.655970 1 C py
39 -2.407521 2 C s 64 -2.331740 3 Cl s
45 -1.770890 2 C py 13 1.645725 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.168622D+00
MO Center= -7.2D-01, -6.7D-01, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.772970 4 C s 13 3.446651 1 C pz
101 -2.986016 4 C s 39 -2.873576 2 C s
42 -2.304880 2 C pz 119 -2.270745 4 C dxx
124 -1.941207 4 C dzz 156 -1.837666 8 H s
17 -1.548084 1 C pz 12 1.480363 1 C py
Vector 93 Occ=0.000000D+00 E= 1.191177D+00
MO Center= -1.0D+00, -3.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.340053 2 C s 39 7.591137 2 C s
10 -6.557681 1 C s 105 -5.239003 4 C s
109 -4.406389 4 C s 14 -4.132277 1 C s
64 -3.832782 3 Cl s 80 -2.930042 3 Cl s
46 2.799822 2 C pz 6 2.770326 1 C s
Vector 94 Occ=0.000000D+00 E= 1.226457D+00
MO Center= -6.6D-01, -6.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.003274 1 C s 41 -2.525527 2 C py
43 -2.509527 2 C s 109 2.519515 4 C s
105 -2.284368 4 C s 12 2.093872 1 C py
14 2.081112 1 C s 6 -1.665941 1 C s
29 -1.582298 1 C dzz 11 1.496083 1 C px
Vector 95 Occ=0.000000D+00 E= 1.252126D+00
MO Center= -3.0D-01, -7.3D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.485635 2 C s 105 -9.683645 4 C s
14 -5.369371 1 C s 10 4.974816 1 C s
109 -4.892780 4 C s 101 4.767295 4 C s
124 3.382616 4 C dzz 119 3.043459 4 C dxx
122 2.724258 4 C dyy 107 -2.259363 4 C py
Vector 96 Occ=0.000000D+00 E= 1.259001D+00
MO Center= -1.9D-01, -7.5D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.374500 3 Cl s 14 -2.150028 1 C s
107 -2.028371 4 C py 176 -2.005183 10 H s
42 -1.727822 2 C pz 46 1.563525 2 C pz
58 1.358213 2 C dzz 35 1.288731 2 C s
108 1.161704 4 C pz 41 -1.146093 2 C py
Vector 97 Occ=0.000000D+00 E= 1.293663D+00
MO Center= -7.2D-01, -7.0D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.606366 2 C s 10 -10.442706 1 C s
109 -7.605887 4 C s 14 -5.208809 1 C s
39 4.430785 2 C s 11 -4.139419 1 C px
80 -3.895740 3 Cl s 105 -3.793840 4 C s
27 2.894144 1 C dyy 6 2.858194 1 C s
Vector 98 Occ=0.000000D+00 E= 1.304539D+00
MO Center= -3.3D-01, -6.6D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.972886 2 C s 43 -4.458708 2 C s
109 4.457858 4 C s 105 -3.901018 4 C s
10 3.331612 1 C s 40 2.841286 2 C px
11 2.499369 1 C px 110 -2.445206 4 C px
35 -2.376093 2 C s 64 -2.341309 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.326109D+00
MO Center= -6.2D-01, -6.8D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.905179 4 C s 39 -7.733822 2 C s
109 -6.720234 4 C s 41 4.306382 2 C py
10 -3.365198 1 C s 107 2.849417 4 C py
45 -2.610299 2 C py 106 -2.336960 4 C px
43 1.855278 2 C s 12 1.635353 1 C py
Vector 100 Occ=0.000000D+00 E= 1.357463D+00
MO Center= -6.4D-01, -4.3D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -5.307387 2 C px 39 5.232319 2 C s
6 -3.028733 1 C s 24 -2.819809 1 C dxx
44 2.428816 2 C px 58 -2.191683 2 C dzz
14 2.053310 1 C s 27 -1.980723 1 C dyy
176 1.681402 10 H s 35 -1.543648 2 C s
Vector 101 Occ=0.000000D+00 E= 1.379836D+00
MO Center= -5.4D-01, -4.4D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.332014 2 C s 43 -4.452012 2 C s
119 -2.545306 4 C dxx 64 -2.215432 3 Cl s
146 2.169138 7 H s 136 2.150987 6 H s
6 -2.078673 1 C s 24 -2.076203 1 C dxx
58 -1.896247 2 C dzz 27 -1.884514 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.401406D+00
MO Center= -4.5D-01, -6.4D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.898269 1 C s 10 -2.566287 1 C s
35 -2.205207 2 C s 53 -2.067908 2 C dxx
11 1.871190 1 C px 123 -1.745029 4 C dyz
40 -1.673320 2 C px 43 -1.603284 2 C s
101 1.586315 4 C s 106 1.554577 4 C px
Vector 103 Occ=0.000000D+00 E= 1.432416D+00
MO Center= -3.2D-01, -1.0D+00, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.449011 2 C s 10 5.948033 1 C s
43 -3.155896 2 C s 101 -3.166698 4 C s
105 3.097200 4 C s 122 -2.855211 4 C dyy
109 -2.395870 4 C s 120 2.384020 4 C dxy
56 2.345563 2 C dyy 80 2.327552 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.461543D+00
MO Center= -3.9D-01, -4.9D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.223360 2 C s 105 -2.889814 4 C s
43 2.233089 2 C s 57 2.108151 2 C dyz
6 -1.791096 1 C s 56 -1.719062 2 C dyy
35 -1.621842 2 C s 24 -1.611645 1 C dxx
147 1.559874 7 H s 41 -1.437518 2 C py
Vector 105 Occ=0.000000D+00 E= 1.473812D+00
MO Center= -5.5D-01, -4.3D-01, -6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.543435 2 C s 10 -7.367778 1 C s
39 5.763725 2 C s 109 -4.868990 4 C s
29 3.989625 1 C dzz 6 3.585111 1 C s
14 -3.080614 1 C s 177 -3.021757 10 H s
80 -2.839779 3 Cl s 24 2.652835 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.488242D+00
MO Center= -1.2D+00, -4.8D-01, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.932545 8 H s 14 3.701398 1 C s
13 2.922561 1 C pz 43 -2.441028 2 C s
176 2.453196 10 H s 10 -2.396819 1 C s
157 -2.394752 8 H s 164 2.219167 8 H pz
29 2.082745 1 C dzz 9 1.931567 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.511554D+00
MO Center= -1.0D-01, -9.9D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.194085 2 C s 43 -8.573614 2 C s
10 -7.699700 1 C s 35 -4.100762 2 C s
6 3.549916 1 C s 58 -3.321492 2 C dzz
14 3.299583 1 C s 56 -3.250731 2 C dyy
126 3.179023 5 H s 120 -2.866580 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.526440D+00
MO Center= -5.7D-01, -7.7D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.987802 1 C s 10 5.624258 1 C s
43 5.568305 2 C s 39 3.822087 2 C s
105 -3.770946 4 C s 166 3.763168 9 H s
6 -3.386645 1 C s 27 -2.655709 1 C dyy
29 -2.481759 1 C dzz 12 2.032740 1 C py
Vector 109 Occ=0.000000D+00 E= 1.545656D+00
MO Center= -2.9D-01, -9.1D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.034540 1 C s 166 3.090586 9 H s
39 -3.042084 2 C s 105 2.872427 4 C s
25 -2.607033 1 C dxy 6 -2.151837 1 C s
27 -2.048638 1 C dyy 26 -1.988164 1 C dxz
54 -1.933101 2 C dxy 107 -1.936110 4 C py
Vector 110 Occ=0.000000D+00 E= 1.562982D+00
MO Center= 2.1D-01, -7.2D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.949687 4 C s 43 8.687371 2 C s
109 -8.410887 4 C s 122 -4.338250 4 C dyy
39 -3.715882 2 C s 35 3.263859 2 C s
176 -3.196215 10 H s 58 3.055630 2 C dzz
126 2.719699 5 H s 101 -2.651115 4 C s
Vector 111 Occ=0.000000D+00 E= 1.600190D+00
MO Center= -4.0D-01, -6.4D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.098972 2 C s 109 -7.293769 4 C s
39 -5.501597 2 C s 14 -4.426903 1 C s
80 -4.170120 3 Cl s 35 3.972429 2 C s
10 3.768869 1 C s 176 -3.688749 10 H s
105 -3.342870 4 C s 58 3.170351 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.619490D+00
MO Center= -4.4D-01, -6.1D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.887514 2 C s 10 -8.083068 1 C s
43 -4.677869 2 C s 56 -3.302525 2 C dyy
105 -2.997879 4 C s 35 -2.977848 2 C s
109 2.942691 4 C s 58 -2.916304 2 C dzz
54 -2.358896 2 C dxy 53 -2.101553 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.638224D+00
MO Center= -1.3D+00, -3.5D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.594323 2 C s 14 8.363906 1 C s
105 -6.222138 4 C s 43 -4.490832 2 C s
35 -4.003068 2 C s 58 -3.283953 2 C dzz
11 -2.873108 1 C px 55 2.879471 2 C dxz
56 -2.664179 2 C dyy 147 -2.608812 7 H s
Vector 114 Occ=0.000000D+00 E= 1.697917D+00
MO Center= -7.7D-01, -8.3D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.508550 1 C s 14 5.402094 1 C s
39 5.408842 2 C s 10 -5.130097 1 C s
27 4.144520 1 C dyy 146 -3.921628 7 H s
136 3.577231 6 H s 109 -3.505079 4 C s
29 3.047236 1 C dzz 64 -3.008097 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.774732D+00
MO Center= -8.3D-02, -7.0D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.522068 3 Cl s 101 -4.312460 4 C s
126 4.214556 5 H s 136 3.888909 6 H s
39 -3.590133 2 C s 119 -3.545024 4 C dxx
122 -3.089706 4 C dyy 53 3.063657 2 C dxx
120 -2.903069 4 C dxy 55 2.318739 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.806006D+00
MO Center= 5.4D-01, 9.0D-01, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.386652 3 Cl s 80 -6.561873 3 Cl s
39 -5.515264 2 C s 95 -4.912012 3 Cl dzz
90 -4.825514 3 Cl dxx 93 -4.802356 3 Cl dyy
43 3.306181 2 C s 35 2.336946 2 C s
63 -1.798482 3 Cl s 58 1.750213 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.356841D+00
MO Center= 4.2D-01, 9.3D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.129964 1 C s 74 1.938146 3 Cl px
39 1.903673 2 C s 71 -1.734364 3 Cl px
10 -1.282260 1 C s 77 -1.155238 3 Cl px
109 -0.983733 4 C s 44 0.811925 2 C px
65 0.676233 3 Cl px 35 -0.659098 2 C s
Vector 118 Occ=0.000000D+00 E= 2.370498D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.803225 2 C s 109 -2.448489 4 C s
76 1.733490 3 Cl pz 73 -1.550458 3 Cl pz
75 -1.360458 3 Cl py 72 1.208924 3 Cl py
79 -1.053407 3 Cl pz 80 -1.043437 3 Cl s
39 -1.023681 2 C s 78 0.817929 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.449872D+00
MO Center= 5.0D-01, 8.9D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.125878 2 C s 43 3.126116 2 C s
14 -2.174686 1 C s 10 -1.998448 1 C s
109 -1.637891 4 C s 105 -1.383252 4 C s
46 1.079671 2 C pz 85 0.906423 3 Cl dxy
6 0.758564 1 C s 64 -0.698287 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474602D+00
MO Center= 5.3D-01, 9.1D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.042431 2 C s 105 -2.354920 4 C s
80 -1.785391 3 Cl s 109 -1.228789 4 C s
10 1.172369 1 C s 41 -1.099116 2 C py
86 -0.982792 3 Cl dxz 39 0.964794 2 C s
46 0.932190 2 C pz 88 0.806447 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.511528D+00
MO Center= 5.3D-01, 8.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.513459 2 C s 14 -2.081466 1 C s
80 -1.791768 3 Cl s 75 -1.633851 3 Cl py
42 -1.451786 2 C pz 72 1.174449 3 Cl py
76 -1.084227 3 Cl pz 86 1.012595 3 Cl dxz
45 0.921106 2 C py 10 -0.821521 1 C s
Vector 122 Occ=0.000000D+00 E= 2.540983D+00
MO Center= 7.2D-02, 7.0D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.390288 2 C s 40 -1.374128 2 C px
156 1.351553 8 H s 10 -1.234314 1 C s
85 0.975218 3 Cl dxy 14 0.939180 1 C s
80 -0.902146 3 Cl s 88 -0.881727 3 Cl dyz
91 -0.838883 3 Cl dxy 86 0.807762 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.591681D+00
MO Center= 5.2D-01, 8.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139157 2 C s 105 -1.399841 4 C s
41 -1.110178 2 C py 64 -1.087535 3 Cl s
95 1.063439 3 Cl dzz 42 1.042684 2 C pz
110 0.877118 4 C px 56 -0.840566 2 C dyy
87 0.793051 3 Cl dyy 89 -0.788776 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.669015D+00
MO Center= -1.0D+00, -1.0D-01, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.594224 2 C s 39 -3.617716 2 C s
109 -3.050529 4 C s 14 -2.882787 1 C s
146 -2.769124 7 H s 176 2.424394 10 H s
13 -1.956598 1 C pz 156 1.789170 8 H s
166 -1.742198 9 H s 6 1.433223 1 C s
Vector 125 Occ=0.000000D+00 E= 2.745200D+00
MO Center= 4.9D-02, -5.6D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.529374 4 C s 43 5.278260 2 C s
64 -4.431733 3 Cl s 136 -3.063323 6 H s
166 2.407298 9 H s 126 -2.100368 5 H s
101 2.005595 4 C s 39 1.881221 2 C s
41 1.582076 2 C py 45 -1.578987 2 C py
Vector 126 Occ=0.000000D+00 E= 2.750460D+00
MO Center= -1.6D-01, 5.7D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.101863 3 Cl s 39 3.042773 2 C s
43 2.509124 2 C s 14 -2.062666 1 C s
166 -2.017356 9 H s 136 1.541481 6 H s
42 1.474053 2 C pz 146 1.421084 7 H s
12 -1.351381 1 C py 40 1.240558 2 C px
Vector 127 Occ=0.000000D+00 E= 2.809117D+00
MO Center= -9.2D-03, -8.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.019736 3 Cl s 126 -3.773257 5 H s
101 2.370386 4 C s 136 -2.053179 6 H s
119 1.531635 4 C dxx 109 -1.424212 4 C s
122 1.394820 4 C dyy 146 1.377152 7 H s
10 -1.217931 1 C s 133 -1.207594 5 H py
Vector 128 Occ=0.000000D+00 E= 2.858886D+00
MO Center= 9.5D-02, -8.6D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.983026 2 C s 176 3.028505 10 H s
14 -2.453154 1 C s 39 -2.385548 2 C s
156 -2.139633 8 H s 10 1.930995 1 C s
64 1.165886 3 Cl s 146 -1.103172 7 H s
104 1.085122 4 C pz 41 -1.022040 2 C py
Vector 129 Occ=0.000000D+00 E= 2.887838D+00
MO Center= 7.8D-02, -1.0D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.145008 6 H s 126 2.974942 5 H s
106 2.657669 4 C px 146 2.545820 7 H s
43 -2.011762 2 C s 110 -1.957601 4 C px
14 1.803792 1 C s 138 1.493010 6 H s
109 1.479068 4 C s 12 -1.357919 1 C py
Vector 130 Occ=0.000000D+00 E= 2.960637D+00
MO Center= -4.5D-01, -6.2D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.771116 1 C s 43 -3.631640 2 C s
166 2.855027 9 H s 136 2.229011 6 H s
10 -2.089433 1 C s 176 1.918838 10 H s
101 -1.606339 4 C s 126 1.498790 5 H s
109 1.424130 4 C s 122 -1.339051 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.992370D+00
MO Center= -5.5D-02, -7.5D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.074007 10 H s 156 -2.530009 8 H s
43 2.504360 2 C s 14 -1.619376 1 C s
35 -1.473635 2 C s 53 -1.241389 2 C dxx
101 1.233272 4 C s 136 -1.228138 6 H s
6 1.164102 1 C s 178 -1.078581 10 H s
Vector 132 Occ=0.000000D+00 E= 3.038400D+00
MO Center= -5.1D-01, -6.5D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.858307 1 C s 156 -2.748614 8 H s
166 -2.093607 9 H s 14 -1.180202 1 C s
6 1.102193 1 C s 126 1.070647 5 H s
105 -1.023196 4 C s 146 -1.021738 7 H s
164 0.975824 8 H pz 24 0.925167 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.160320D+00
MO Center= -5.7D-01, -5.9D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.540247 7 H s 10 -1.815207 1 C s
136 1.559043 6 H s 12 -1.170960 1 C py
105 -1.047459 4 C s 80 -0.903149 3 Cl s
25 0.787627 1 C dxy 101 -0.702527 4 C s
145 -0.675254 7 H s 8 -0.670585 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211185D+00
MO Center= -1.4D+00, -4.7D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.344779 2 C s 156 1.950210 8 H s
166 -1.822728 9 H s 13 -1.387920 1 C pz
26 1.253765 1 C dxz 109 -1.243578 4 C s
39 -1.001315 2 C s 146 -0.979705 7 H s
17 0.960998 1 C pz 28 0.888651 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.247154D+00
MO Center= -6.1D-01, -4.6D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.704288 9 H s 126 1.647849 5 H s
109 -1.484459 4 C s 10 -1.024093 1 C s
103 0.982366 4 C py 25 -0.951481 1 C dxy
122 -0.921142 4 C dyy 19 0.804744 1 C dxy
146 -0.769576 7 H s 54 0.759475 2 C dxy
Vector 136 Occ=0.000000D+00 E= 3.284679D+00
MO Center= 2.3D-02, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.485235 2 C s 109 -2.125547 4 C s
64 -0.924953 3 Cl s 10 0.918979 1 C s
115 -0.846916 4 C dxz 156 -0.827367 8 H s
123 0.787355 4 C dyz 41 -0.782052 2 C py
42 0.750045 2 C pz 107 -0.744043 4 C py
Vector 137 Occ=0.000000D+00 E= 3.360009D+00
MO Center= 2.2D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.797156 2 C s 10 -3.040655 1 C s
109 -2.599266 4 C s 14 -1.985020 1 C s
120 1.657159 4 C dxy 40 -1.456172 2 C px
39 1.275564 2 C s 127 1.169638 5 H s
41 -1.095563 2 C py 110 1.037085 4 C px
Vector 138 Occ=0.000000D+00 E= 3.422280D+00
MO Center= -2.8D-01, -7.0D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.518637 1 C s 43 -2.055806 2 C s
40 1.830400 2 C px 11 1.776527 1 C px
109 1.467365 4 C s 53 -1.265553 2 C dxx
64 -1.243926 3 Cl s 156 -1.217437 8 H s
24 1.179891 1 C dxx 35 -1.141800 2 C s
Vector 139 Occ=0.000000D+00 E= 3.433593D+00
MO Center= 2.7D-01, -1.2D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.927343 2 C s 42 -1.790103 2 C pz
105 -1.585606 4 C s 176 -1.464816 10 H s
14 -1.085221 1 C s 177 -1.077414 10 H s
39 -1.029123 2 C s 115 0.996033 4 C dxz
121 -0.981237 4 C dxz 64 0.934205 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.446797D+00
MO Center= -1.1D-01, -5.6D-01, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.599593 2 C s 105 -2.987308 4 C s
176 2.756694 10 H s 10 -2.415514 1 C s
42 2.303268 2 C pz 57 2.048044 2 C dyz
38 1.888827 2 C pz 101 1.806166 4 C s
58 -1.568122 2 C dzz 35 -1.453069 2 C s
Vector 141 Occ=0.000000D+00 E= 3.489772D+00
MO Center= -9.3D-01, -3.7D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.588164 1 C s 11 2.952253 1 C px
40 2.755131 2 C px 39 -2.547503 2 C s
27 -1.982453 1 C dyy 7 1.913437 1 C px
105 -1.922900 4 C s 6 -1.809443 1 C s
109 1.814290 4 C s 146 1.706473 7 H s
Vector 142 Occ=0.000000D+00 E= 3.493836D+00
MO Center= -9.0D-02, -9.1D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.600987 2 C s 105 3.288493 4 C s
109 -2.598383 4 C s 41 2.548634 2 C py
6 2.174662 1 C s 39 -1.925289 2 C s
14 -1.881755 1 C s 29 1.496840 1 C dzz
42 -1.435678 2 C pz 146 -1.395174 7 H s
Vector 143 Occ=0.000000D+00 E= 3.520398D+00
MO Center= -8.9D-01, -6.6D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.853630 2 C s 105 -1.507453 4 C s
41 -1.420501 2 C py 14 -1.387377 1 C s
28 -1.288807 1 C dyz 26 1.216063 1 C dxz
25 1.078870 1 C dxy 22 1.017109 1 C dyz
55 0.867213 2 C dxz 57 0.818186 2 C dyz
Vector 144 Occ=0.000000D+00 E= 3.557614D+00
MO Center= -7.6D-01, -5.3D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.515219 2 C s 10 -1.815929 1 C s
43 -1.687125 2 C s 166 1.680486 9 H s
41 -1.600890 2 C py 12 1.505375 1 C py
9 1.487601 1 C pz 109 1.381723 4 C s
105 -1.099298 4 C s 57 -1.027852 2 C dyz
Vector 145 Occ=0.000000D+00 E= 3.564191D+00
MO Center= -8.4D-01, -4.2D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.959942 2 C s 109 -2.506852 4 C s
42 -2.043510 2 C pz 13 1.958200 1 C pz
40 -1.868000 2 C px 156 -1.449493 8 H s
176 -1.332429 10 H s 26 1.272940 1 C dxz
80 -1.242079 3 Cl s 136 -1.241731 6 H s
Vector 146 Occ=0.000000D+00 E= 3.615887D+00
MO Center= -1.0D-01, -6.1D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.158202 2 C s 109 -2.046250 4 C s
55 1.787537 2 C dxz 49 -1.200160 2 C dxz
58 1.138082 2 C dzz 41 0.987411 2 C py
12 -0.965774 1 C py 25 -0.896451 1 C dxy
102 -0.880030 4 C px 46 0.844247 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.623498D+00
MO Center= -2.7D-01, -4.9D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.376986 2 C s 14 -2.856813 1 C s
6 2.754885 1 C s 166 -2.655314 9 H s
146 -2.293456 7 H s 176 -2.288647 10 H s
27 1.962871 1 C dyy 126 1.579567 5 H s
40 1.564100 2 C px 54 1.554777 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.675478D+00
MO Center= -9.2D-01, -3.8D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.172634 8 H s 43 -2.756052 2 C s
109 2.250033 4 C s 9 -2.220518 1 C pz
146 -2.179264 7 H s 8 1.647424 1 C py
26 1.538475 1 C dxz 164 -1.427275 8 H pz
29 -1.326757 1 C dzz 13 -1.259080 1 C pz
Vector 149 Occ=0.000000D+00 E= 3.678850D+00
MO Center= -2.5D-01, -5.7D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.507381 2 C s 105 -3.100681 4 C s
156 -2.582239 8 H s 54 -2.537301 2 C dxy
107 -2.114631 4 C py 41 -1.839993 2 C py
40 1.659268 2 C px 122 -1.646689 4 C dyy
29 1.615296 1 C dzz 6 1.563738 1 C s
Vector 150 Occ=0.000000D+00 E= 3.725483D+00
MO Center= -8.0D-01, -4.7D-01, -4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.418539 9 H s 43 3.286665 2 C s
28 -2.876589 1 C dyz 8 2.276903 1 C py
146 -2.154919 7 H s 12 1.986084 1 C py
57 1.869267 2 C dyz 126 1.509041 5 H s
14 -1.363473 1 C s 103 1.367963 4 C py
Vector 151 Occ=0.000000D+00 E= 3.803195D+00
MO Center= -2.5D-01, -7.0D-01, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.014092 2 C s 126 -3.292009 5 H s
120 2.837068 4 C dxy 176 -2.764438 10 H s
55 -2.555937 2 C dxz 109 -2.421457 4 C s
101 2.354493 4 C s 146 -2.080759 7 H s
122 2.031107 4 C dyy 58 1.963459 2 C dzz
Vector 152 Occ=0.000000D+00 E= 3.819752D+00
MO Center= -1.5D+00, -5.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.603142 2 C s 126 1.606323 5 H s
39 1.536718 2 C s 136 1.494910 6 H s
101 -1.324903 4 C s 109 1.307939 4 C s
119 -1.289136 4 C dxx 176 1.223623 10 H s
58 -1.197561 2 C dzz 35 -1.151459 2 C s
Vector 153 Occ=0.000000D+00 E= 3.851097D+00
MO Center= -2.1D-01, -1.1D+00, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.284951 2 C s 136 -4.481341 6 H s
109 -4.158552 4 C s 119 3.245548 4 C dxx
39 -2.465427 2 C s 102 2.458714 4 C px
101 2.133125 4 C s 121 2.007754 4 C dxz
58 1.900929 2 C dzz 35 1.765534 2 C s
Vector 154 Occ=0.000000D+00 E= 3.937791D+00
MO Center= -7.7D-01, -7.0D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.387400 2 C s 14 4.119049 1 C s
176 1.436659 10 H s 105 1.358370 4 C s
11 -1.208619 1 C px 40 -1.054787 2 C px
177 1.005917 10 H s 55 0.977081 2 C dxz
7 -0.945883 1 C px 15 0.944627 1 C px
Vector 155 Occ=0.000000D+00 E= 3.954394D+00
MO Center= -3.8D-01, -1.1D+00, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.548635 2 C s 109 -2.011909 4 C s
14 -1.618015 1 C s 39 1.577677 2 C s
10 -0.933303 1 C s 105 -0.847758 4 C s
106 0.727161 4 C px 127 0.661752 5 H s
25 -0.654143 1 C dxy 102 -0.630095 4 C px
Vector 156 Occ=0.000000D+00 E= 3.990575D+00
MO Center= 3.0D-01, -1.9D+00, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.726556 2 C s 105 0.994405 4 C s
131 -0.911991 5 H pz 109 -0.852004 4 C s
134 0.773944 5 H pz 108 -0.703480 4 C pz
11 -0.679760 1 C px 120 -0.650486 4 C dxy
80 -0.609232 3 Cl s 64 -0.567708 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.022819D+00
MO Center= 9.0D-01, -1.7D+00, 1.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.461371 2 C s 14 1.428685 1 C s
80 -1.216094 3 Cl s 109 -1.107471 4 C s
141 -0.853026 6 H pz 115 0.796608 4 C dxz
144 0.764951 6 H pz 121 -0.753697 4 C dxz
44 0.614687 2 C px 64 0.542690 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.046928D+00
MO Center= -1.0D+00, -4.4D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.945531 1 C s 43 -2.843302 2 C s
105 1.625850 4 C s 146 -1.299114 7 H s
39 -1.165012 2 C s 11 -1.108688 1 C px
6 0.920712 1 C s 126 0.905213 5 H s
101 -0.890691 4 C s 80 0.859917 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.064998D+00
MO Center= -1.1D+00, -5.4D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.745581 2 C s 109 -1.295966 4 C s
120 1.060379 4 C dxy 46 1.010666 2 C pz
64 -1.005839 3 Cl s 105 -0.945000 4 C s
126 -0.947360 5 H s 55 -0.832458 2 C dxz
80 -0.764014 3 Cl s 42 0.714707 2 C pz
Vector 160 Occ=0.000000D+00 E= 4.100019D+00
MO Center= -2.6D-01, -4.3D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551981 2 C s 105 -2.595280 4 C s
41 -1.911245 2 C py 14 1.667259 1 C s
35 -1.196399 2 C s 43 -1.140228 2 C s
107 -1.053400 4 C py 176 1.015690 10 H s
58 -0.964542 2 C dzz 136 0.941435 6 H s
Vector 161 Occ=0.000000D+00 E= 4.119919D+00
MO Center= -5.9D-01, -4.5D-01, -6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.086660 2 C pz 107 -0.958848 4 C py
64 -0.946117 3 Cl s 136 -0.935837 6 H s
119 0.844918 4 C dxx 40 0.819261 2 C px
166 0.809676 9 H s 102 0.704762 4 C px
9 0.632452 1 C pz 39 0.624671 2 C s
Vector 162 Occ=0.000000D+00 E= 4.130889D+00
MO Center= -9.9D-01, -2.0D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.344051 1 C pz 10 0.941862 1 C s
182 -0.885882 10 H px 157 -0.864703 8 H s
40 0.834269 2 C px 179 0.752255 10 H px
154 -0.659969 7 H pz 151 0.651464 7 H pz
105 -0.603801 4 C s 174 -0.498360 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.145488D+00
MO Center= -5.2D-01, -7.1D-01, -6.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.662221 2 C py 101 0.855307 4 C s
12 -0.722214 1 C py 183 -0.701461 10 H py
176 -0.641954 10 H s 40 -0.633050 2 C px
180 0.634150 10 H py 122 0.620166 4 C dyy
14 0.612806 1 C s 10 -0.587345 1 C s
Vector 164 Occ=0.000000D+00 E= 4.204211D+00
MO Center= -5.1D-01, -9.8D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.943409 2 C s 14 -1.282504 1 C s
105 -1.285528 4 C s 10 -1.075373 1 C s
12 1.069841 1 C py 106 1.041102 4 C px
107 -1.035052 4 C py 40 -0.871918 2 C px
43 0.847162 2 C s 64 -0.702151 3 Cl s
Vector 165 Occ=0.000000D+00 E= 4.250878D+00
MO Center= -5.3D-01, -8.5D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.817281 2 C s 39 4.642382 2 C s
105 -3.456731 4 C s 80 -2.350169 3 Cl s
10 -1.550153 1 C s 109 -1.549639 4 C s
11 -1.388754 1 C px 126 1.249782 5 H s
103 1.235480 4 C py 177 -1.211697 10 H s
Vector 166 Occ=0.000000D+00 E= 4.297357D+00
MO Center= -1.5D+00, -4.8D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.412953 2 C s 10 2.262861 1 C s
14 1.690130 1 C s 109 -1.550032 4 C s
136 1.345035 6 H s 64 -1.207665 3 Cl s
40 -1.148323 2 C px 156 -1.149372 8 H s
119 -1.138397 4 C dxx 146 -1.143640 7 H s
Vector 167 Occ=0.000000D+00 E= 4.566460D+00
MO Center= -1.9D-01, -7.0D-01, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.608951 3 Cl s 63 2.409828 3 Cl s
43 2.324779 2 C s 80 -1.956054 3 Cl s
14 1.911928 1 C s 105 1.717814 4 C s
93 -1.495451 3 Cl dyy 126 -1.469529 5 H s
95 -1.429700 3 Cl dzz 90 -1.402716 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.596470D+00
MO Center= 4.5D-01, 8.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.696075 3 Cl s 63 6.493716 3 Cl s
90 -4.128187 3 Cl dxx 95 -4.080592 3 Cl dzz
93 -4.035553 3 Cl dyy 62 -3.514900 3 Cl s
87 -3.078746 3 Cl dyy 89 -3.070686 3 Cl dzz
84 -3.052917 3 Cl dxx 80 -2.821995 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.826277D+00
MO Center= -2.4D-01, -8.9D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.515261 2 C px 7 1.282296 1 C px
105 -1.098525 4 C s 40 1.007920 2 C px
6 0.965725 1 C s 43 -0.937557 2 C s
24 0.926895 1 C dxx 39 0.911421 2 C s
103 -0.891886 4 C py 14 0.757674 1 C s
Vector 170 Occ=0.000000D+00 E= 4.925318D+00
MO Center= 2.8D-02, -6.6D-01, -6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.782161 2 C s 14 -1.992287 1 C s
109 -1.814399 4 C s 101 -1.304199 4 C s
119 -1.093086 4 C dxx 37 -1.050969 2 C py
56 1.031274 2 C dyy 80 -1.017860 3 Cl s
103 -1.011997 4 C py 122 -1.006648 4 C dyy
Vector 171 Occ=0.000000D+00 E= 4.998579D+00
MO Center= 4.5D-01, -1.6D+00, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.163018 4 C px 110 -1.157821 4 C px
137 1.155400 6 H s 127 -0.998178 5 H s
139 0.910278 6 H px 64 0.750482 3 Cl s
138 0.632601 6 H s 116 -0.628420 4 C dyy
45 0.622290 2 C py 113 0.598584 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.029348D+00
MO Center= -1.3D+00, -7.4D-01, -5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.543274 2 C s 8 -1.250515 1 C py
166 -1.163014 9 H s 22 1.039045 1 C dyz
146 0.878333 7 H s 80 -0.872662 3 Cl s
9 -0.805567 1 C pz 54 -0.805202 2 C dxy
14 -0.799491 1 C s 19 0.742926 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050664D+00
MO Center= -1.6D+00, -1.0D-01, -2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.294996 2 C s 109 -2.677088 4 C s
39 -1.571945 2 C s 9 -1.221198 1 C pz
14 -1.087645 1 C s 8 0.975435 1 C py
146 -0.973911 7 H s 55 -0.964350 2 C dxz
156 0.952106 8 H s 161 -0.844146 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.724659D+00
MO Center= 2.4D-01, -8.9D-01, -3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.121770 2 C s 43 -5.604301 2 C s
101 5.020076 4 C s 35 4.248361 2 C s
105 3.456761 4 C s 14 2.449919 1 C s
50 -2.396479 2 C dyy 47 -2.367967 2 C dxx
52 -2.376054 2 C dzz 56 -2.321754 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795621D+00
MO Center= -1.0D+00, -4.6D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.784643 1 C s 6 5.702772 1 C s
39 3.806417 2 C s 105 -3.457790 4 C s
18 -2.714187 1 C dxx 21 -2.707272 1 C dyy
23 -2.714375 1 C dzz 35 2.489609 2 C s
27 -2.151884 1 C dyy 24 -2.122585 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.832577D+00
MO Center= -2.6D-01, -8.0D-01, -3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.831129 2 C s 105 -5.227550 4 C s
10 -5.095294 1 C s 101 -3.946097 4 C s
6 -3.249584 1 C s 35 3.131697 2 C s
113 2.022899 4 C dxx 118 2.023839 4 C dzz
116 1.986001 4 C dyy 52 -1.776859 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440821D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.987534 3 Cl s 63 4.805113 3 Cl s
61 -3.154025 3 Cl s 84 -2.575253 3 Cl dxx
87 -2.578681 3 Cl dyy 89 -2.576623 3 Cl dzz
90 -1.993700 3 Cl dxx 95 -1.988619 3 Cl dzz
93 -1.975732 3 Cl dyy 80 -1.469803 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613375D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.864414 3 Cl pz 67 2.839943 3 Cl pz
73 -2.042013 3 Cl pz 43 1.586200 2 C s
68 -1.482223 3 Cl px 65 -1.469460 3 Cl px
69 -1.247389 3 Cl py 66 -1.236600 3 Cl py
76 1.121783 3 Cl pz 71 1.055100 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617912D+01
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.811796 3 Cl px 65 2.788728 3 Cl px
71 -2.008212 3 Cl px 69 -1.922062 3 Cl py
66 -1.906403 3 Cl py 72 1.374583 3 Cl py
74 1.105303 3 Cl px 109 -0.879451 4 C s
75 -0.765769 3 Cl py 43 0.685127 2 C s
Vector 180 Occ=0.000000D+00 E= 2.731342D+01
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.679859 3 Cl py 69 2.673609 3 Cl py
72 -2.096360 3 Cl py 67 1.899132 3 Cl pz
70 1.894505 3 Cl pz 43 -1.875356 2 C s
39 1.742318 2 C s 75 1.572980 3 Cl py
73 -1.488169 3 Cl pz 65 1.413366 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469097D+01
MO Center= 4.8D-01, -1.4D+00, -1.3D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.981392 4 C s 101 5.732873 4 C s
43 -5.147765 2 C s 97 -4.168267 4 C s
39 3.812457 2 C s 14 2.630785 1 C s
118 -2.537852 4 C dzz 116 -2.518425 4 C dyy
113 -2.501485 4 C dxx 124 -2.445303 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497640D+01
MO Center= -1.3D+00, -3.3D-01, -4.6D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.598017 1 C s 6 5.552737 1 C s
2 -4.196777 1 C s 39 3.621881 2 C s
18 -2.564817 1 C dxx 24 -2.575964 1 C dxx
21 -2.536935 1 C dyy 23 -2.543754 1 C dzz
27 -2.461259 1 C dyy 105 -2.427038 4 C s
Vector 183 Occ=0.000000D+00 E= 3.537838D+01
MO Center= -1.8D-01, -4.2D-01, -4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.458850 2 C s 10 -5.243765 1 C s
105 -4.359965 4 C s 35 4.241074 2 C s
31 -4.017384 2 C s 56 -3.020802 2 C dyy
53 -2.967874 2 C dxx 58 -2.980086 2 C dzz
52 -2.475231 2 C dzz 47 -2.437928 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214108D+02
MO Center= 6.0D-01, 1.1D+00, 5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978659 3 Cl s 61 -1.764226 3 Cl s
59 -1.555368 3 Cl s 64 1.146708 3 Cl s
63 1.091232 3 Cl s 62 0.779590 3 Cl s
84 -0.618353 3 Cl dxx 87 -0.619063 3 Cl dyy
89 -0.618586 3 Cl dzz 90 -0.452891 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.810 0.811 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.995 0.991 0.992 0.993 0.997 0.994 0.995 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.896 0.987 0.821 0.809 0.973 0.966 0.769 0.762 0.987 0.934
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 40 39 41
overlap 0.823 0.796 0.908 0.851 0.934 0.799 0.929 0.463 0.799 0.726
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.541 0.951 0.940 0.968 0.990 0.975 0.982 0.978 0.990 0.908
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.927 0.968 0.992 0.994 0.912 0.912 0.983 0.981 0.986 0.978
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.866 0.941 0.897 0.721 0.737 0.807 0.794 0.904 0.895 0.919
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.931 0.932 0.952 0.959 0.959 0.963 0.975 0.980 0.996 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.991 0.994 0.995 0.985 0.965 0.958 0.997 0.986 0.998 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 0.989 0.991 0.999 0.993 0.912 0.912 0.997 0.992 0.993 0.986
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.985 0.995 0.996 0.980 0.967 0.982 0.966 0.925 0.918 0.953
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.956 0.987 0.998 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.995 0.989 0.997 0.997 0.977 0.996 0.993
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 135 137 139 138 140
overlap 0.978 0.997 0.981 0.908 0.647 0.729 0.956 0.917 0.950 0.787
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 149 148 150
overlap 0.776 0.969 0.962 0.936 0.963 0.978 0.968 0.859 0.878 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.992 0.983 0.987 0.903 0.901 0.890 0.918 0.986 0.975 0.925
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.924 0.986 0.988 0.938 0.953 0.996 0.978 0.990 0.962 0.888
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.881 0.954 0.998 0.933 0.896 0.904 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.11289179 y = 0.15893779 z = 0.07144170
moments of inertia (a.u.)
------------------
361.843215283027 -57.915589762499 -78.172088996810
-57.915589762499 281.657461720697 -87.342375797582
-78.172088996810 -87.342375797582 502.339983732589
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.356159 -0.719858 0.219914 0.143785
1 0 1 0 -0.637369 0.807259 -1.903650 0.459023
1 0 0 1 -0.526032 -0.026286 -0.098889 -0.400857
2 2 0 0 -23.945341 -77.826213 -75.926852 129.807724
2 1 1 0 -0.407497 -12.279925 -15.027767 26.900195
2 1 0 1 0.284768 -21.350468 -21.881580 43.516816
2 0 2 0 -24.511464 -98.606529 -89.357570 163.452635
2 0 1 1 0.011173 -22.136049 -22.137873 44.285096
2 0 0 2 -24.620382 -35.128249 -32.670797 43.178664
Line search:
step= 1.00 grad=-3.2D-05 hess= 2.8D-06 energy= -578.045447 mode=restrict
new step= 4.00 predicted energy= -578.045499
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55628603 -0.28491275 -0.46487285
2 C 6.0000 -0.04307252 -0.29470831 -0.51603776
3 Cl 17.0000 0.59781144 1.05947521 0.52927099
4 C 6.0000 0.55495134 -1.57036055 -0.06894682
5 H 1.0000 0.02408157 -2.49325216 -0.24426873
6 H 1.0000 1.57923498 -1.60885411 0.26910495
7 H 1.0000 -1.95439217 0.67634454 -0.78465138
8 H 1.0000 -1.89519864 -0.48947032 0.54967068
9 H 1.0000 -1.94660029 -1.06049074 -1.12556092
10 H 1.0000 0.30141617 -0.01355007 -1.51234376
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.6839609372
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0092461544 0.2303878930 -0.2826783519
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1171.9
Time prior to 1st pass: 1171.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0453758024 -7.35D+02 1.14D-04 1.42D-04 1194.3
9.18D-05 1.05D-04
d= 0,ls=0.0,diis 2 -578.0454785484 -1.03D-04 3.19D-05 5.80D-06 1216.8
2.34D-05 7.50D-06
d= 0,ls=0.0,diis 3 -578.0454892452 -1.07D-05 1.40D-05 1.19D-06 1239.2
1.31D-05 2.07D-06
d= 0,ls=0.0,diis 4 -578.0454912099 -1.96D-06 1.02D-05 6.87D-07 1261.7
7.08D-06 8.20D-07
d= 0,ls=0.0,diis 5 -578.0454920497 -8.40D-07 2.99D-06 4.83D-08 1284.1
2.35D-06 7.10D-08
Total DFT energy = -578.045492049715
One electron energy = -1103.787174391588
Coulomb energy = 415.726024032148
Exchange-Corr. energy = -46.668302627450
Nuclear repulsion energy = 156.683960937174
Numeric. integr. density = 40.999994867703
Total iterative time = 112.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026553D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061694D+01
MO Center= -4.3D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453189 2 C s
39 0.068722 2 C s 35 0.026055 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056600D+01
MO Center= 5.5D-01, -1.6D+00, -6.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566440 4 C s 97 0.453582 4 C s
105 0.051632 4 C s 101 0.030781 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054758D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566365 1 C s 2 0.453579 1 C s
10 0.052970 1 C s 6 0.030831 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797607D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615766 3 Cl s 61 0.498309 3 Cl s
60 -0.327497 3 Cl s 59 -0.121966 3 Cl s
64 0.025080 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522818D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.937089 3 Cl py 67 0.698761 3 Cl pz
65 0.408373 3 Cl px 69 0.254039 3 Cl py
70 0.189428 3 Cl pz 68 0.110710 3 Cl px
72 0.034901 3 Cl py 73 0.026112 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.516114D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.791075 3 Cl py 65 -0.691692 3 Cl px
67 -0.656506 3 Cl pz 69 0.214348 3 Cl py
68 -0.187420 3 Cl px 70 -0.177885 3 Cl pz
72 0.028470 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.516034D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.943273 3 Cl px 67 -0.784369 3 Cl pz
68 0.255586 3 Cl px 70 -0.212527 3 Cl pz
66 0.173838 3 Cl py 69 0.047104 3 Cl py
71 0.034019 3 Cl px 73 -0.028308 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.693760D-01
MO Center= 1.4D-01, 1.5D-01, -3.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.434522 3 Cl s 35 0.310776 2 C s
62 -0.254675 3 Cl s 101 0.149410 4 C s
64 0.146568 3 Cl s 6 0.144256 1 C s
61 -0.132222 3 Cl s 31 -0.108752 2 C s
80 0.094849 3 Cl s 105 0.092476 4 C s
Vector 10 Occ=1.000000D+00 E=-8.573011D-01
MO Center= -3.4D-02, 5.7D-02, 3.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.481748 3 Cl s 62 -0.281960 3 Cl s
6 -0.231107 1 C s 101 -0.203992 4 C s
64 0.196372 3 Cl s 35 -0.168802 2 C s
61 -0.146839 3 Cl s 105 -0.100526 4 C s
80 0.087247 3 Cl s 2 0.082546 1 C s
Vector 11 Occ=1.000000D+00 E=-7.945763D-01
MO Center= -4.6D-01, -8.6D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.348567 4 C s 6 0.326288 1 C s
105 -0.177734 4 C s 10 0.123551 1 C s
97 0.121836 4 C s 2 -0.115192 1 C s
36 -0.096564 2 C px 96 0.078770 4 C s
1 -0.075203 1 C s 135 -0.069670 6 H s
Vector 12 Occ=1.000000D+00 E=-6.733826D-01
MO Center= -8.2D-02, -5.5D-01, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334224 2 C s 101 -0.209265 4 C s
63 -0.172857 3 Cl s 6 -0.162172 1 C s
176 0.122373 10 H s 105 -0.116893 4 C s
175 0.111645 10 H s 64 -0.107850 3 Cl s
31 -0.102839 2 C s 62 0.102678 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.532685D-01
MO Center= -2.8D-01, -4.7D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.276886 2 C s 38 -0.191087 2 C pz
109 -0.146091 4 C s 42 -0.138122 2 C pz
102 0.132320 4 C px 9 -0.131191 1 C pz
34 -0.124517 2 C pz 176 0.124595 10 H s
136 0.105871 6 H s 146 0.104844 7 H s
Vector 14 Occ=1.000000D+00 E=-5.414503D-01
MO Center= 7.8D-02, -8.1D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.172880 4 C px 75 0.157203 3 Cl py
136 -0.141213 6 H s 126 0.138575 5 H s
64 0.130050 3 Cl s 98 -0.121501 4 C px
63 0.104654 3 Cl s 66 -0.103816 3 Cl py
103 -0.103610 4 C py 135 -0.102827 6 H s
Vector 15 Occ=1.000000D+00 E=-5.133034D-01
MO Center= -5.3D-01, -6.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.179464 4 C py 166 0.156219 9 H s
8 -0.154878 1 C py 74 0.151034 3 Cl px
36 0.138700 2 C px 37 -0.137418 2 C py
126 -0.130328 5 H s 99 0.122913 4 C py
7 -0.121507 1 C px 165 0.112254 9 H s
Vector 16 Occ=1.000000D+00 E=-4.568352D-01
MO Center= -8.1D-01, -5.2D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.196018 1 C pz 156 0.187635 8 H s
36 0.171254 2 C px 7 -0.157743 1 C px
13 0.145675 1 C pz 155 0.138230 8 H s
5 0.134209 1 C pz 40 0.133720 2 C px
32 0.110430 2 C px 43 0.110791 2 C s
Vector 17 Occ=1.000000D+00 E=-4.452215D-01
MO Center= -8.8D-01, -3.2D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209731 1 C py 146 0.202180 7 H s
12 0.167772 1 C py 145 0.151360 7 H s
4 0.143918 1 C py 37 -0.131885 2 C py
102 -0.132182 4 C px 136 -0.113975 6 H s
103 0.108844 4 C py 76 0.096919 3 Cl pz
Vector 18 Occ=1.000000D+00 E=-4.317043D-01
MO Center= -1.7D-01, -2.3D-02, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.284277 3 Cl py 76 0.210905 3 Cl pz
66 -0.181950 3 Cl py 64 0.144033 3 Cl s
78 0.136667 3 Cl py 72 0.135914 3 Cl py
166 -0.136332 9 H s 67 -0.135216 3 Cl pz
9 0.121983 1 C pz 38 -0.117550 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.629462D-01
MO Center= 4.7D-01, 8.1D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.468380 3 Cl px 77 0.325876 3 Cl px
65 -0.288027 3 Cl px 75 -0.237483 3 Cl py
71 0.219185 3 Cl px 78 -0.175561 3 Cl py
66 0.145863 3 Cl py 72 -0.111419 3 Cl py
43 -0.102622 2 C s 76 0.100034 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.598569D-01
MO Center= 5.1D-01, 8.6D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.423360 3 Cl pz 79 0.295707 3 Cl pz
67 -0.259627 3 Cl pz 75 -0.252881 3 Cl py
74 -0.215810 3 Cl px 43 -0.210748 2 C s
73 0.197733 3 Cl pz 78 -0.171797 3 Cl py
66 0.155464 3 Cl py 77 -0.147867 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.839187D-01
MO Center= 4.7D-01, -1.3D+00, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.388045 4 C pz 104 0.357753 4 C pz
100 0.235467 4 C pz 106 -0.167583 4 C px
177 0.142677 10 H s 102 -0.141413 4 C px
176 0.136792 10 H s 75 0.134220 3 Cl py
105 0.118916 4 C s 43 -0.108781 2 C s
Vector 22 Occ=0.000000D+00 E=-4.135481D-03
MO Center= -8.6D-01, -1.4D+00, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.450923 1 C s 109 4.122926 4 C s
43 -3.732475 2 C s 178 -1.808613 10 H s
128 -1.724768 5 H s 168 -1.300469 9 H s
46 -1.273769 2 C pz 44 0.983343 2 C px
80 0.925689 3 Cl s 148 -0.857301 7 H s
Vector 23 Occ=0.000000D+00 E= 1.476417D-02
MO Center= -2.5D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.565047 2 C s 109 -3.711133 4 C s
178 -3.465736 10 H s 128 2.630583 5 H s
14 -2.481607 1 C s 80 -1.392467 3 Cl s
148 -1.162245 7 H s 158 1.137542 8 H s
138 0.830358 6 H s 15 -0.754263 1 C px
Vector 24 Occ=0.000000D+00 E= 1.643304D-02
MO Center= -2.1D-01, -9.6D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.971961 1 C s 109 -2.935101 4 C s
138 2.796703 6 H s 43 -2.295869 2 C s
178 2.203077 10 H s 148 -1.883875 7 H s
168 -1.655186 9 H s 46 1.220196 2 C pz
158 -1.172671 8 H s 110 -1.004940 4 C px
Vector 25 Occ=0.000000D+00 E= 2.539858D-02
MO Center= -7.0D-01, -1.1D+00, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.564096 6 H s 128 -2.844486 5 H s
43 2.630650 2 C s 158 2.567733 8 H s
14 -2.124735 1 C s 168 -2.034260 9 H s
110 -1.884754 4 C px 148 1.678388 7 H s
109 -1.500024 4 C s 178 -1.285912 10 H s
Vector 26 Occ=0.000000D+00 E= 4.150448D-02
MO Center= -5.1D-01, 3.0D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.827060 2 C s 80 -4.877404 3 Cl s
158 -3.112656 8 H s 14 -3.002010 1 C s
109 -2.799312 4 C s 168 2.067521 9 H s
46 1.922591 2 C pz 148 1.709776 7 H s
138 1.616965 6 H s 82 1.489653 3 Cl py
Vector 27 Occ=0.000000D+00 E= 4.647841D-02
MO Center= -1.1D+00, -1.0D+00, -7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.726776 4 C s 128 -5.201130 5 H s
43 -4.907174 2 C s 168 4.648092 9 H s
148 -4.463733 7 H s 138 3.893987 6 H s
110 -3.427419 4 C px 16 2.340937 1 C py
45 1.552418 2 C py 112 -1.164134 4 C pz
Vector 28 Occ=0.000000D+00 E= 4.708477D-02
MO Center= 2.8D-02, 4.1D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.830866 2 C s 109 -5.515015 4 C s
14 -3.382073 1 C s 158 -2.901087 8 H s
148 2.415639 7 H s 80 2.116647 3 Cl s
178 -2.118963 10 H s 45 -2.038302 2 C py
138 1.624068 6 H s 111 -1.401369 4 C py
Vector 29 Occ=0.000000D+00 E= 7.216317D-02
MO Center= -6.1D-01, -5.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.332712 2 C s 109 -11.815389 4 C s
14 -10.707894 1 C s 46 4.478062 2 C pz
15 -4.323622 1 C px 178 3.571485 10 H s
111 -3.542826 4 C py 45 -3.254522 2 C py
44 -2.503151 2 C px 168 -2.342735 9 H s
Vector 30 Occ=0.000000D+00 E= 8.661324D-02
MO Center= -3.2D-01, -5.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.004719 4 C s 43 7.392781 2 C s
45 -4.131099 2 C py 111 -3.262218 4 C py
158 2.504631 8 H s 17 -1.873603 1 C pz
14 -1.858253 1 C s 16 1.823717 1 C py
128 -1.678629 5 H s 80 1.480418 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.356917D-02
MO Center= -3.9D-01, -4.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.485924 2 C py 43 1.989064 2 C s
16 -1.960143 1 C py 80 -1.882375 3 Cl s
17 -1.473014 1 C pz 168 -1.439676 9 H s
158 1.092490 8 H s 112 0.980603 4 C pz
111 -0.952549 4 C py 39 0.836013 2 C s
Vector 32 Occ=0.000000D+00 E= 1.073910D-01
MO Center= 2.1D-01, 3.7D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.694257 2 C s 14 -16.066746 1 C s
109 -11.463756 4 C s 15 -5.231711 1 C px
44 -4.447825 2 C px 80 -4.417743 3 Cl s
110 2.973493 4 C px 45 -2.703302 2 C py
128 2.669556 5 H s 82 2.340160 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.152530D-01
MO Center= 2.3D-01, -5.9D-02, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.578090 4 C s 14 -10.215756 1 C s
44 -7.481179 2 C px 111 4.966573 4 C py
15 -4.611799 1 C px 43 -4.510685 2 C s
45 4.202544 2 C py 168 -3.390458 9 H s
128 3.204920 5 H s 46 -2.042309 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.204052D-01
MO Center= 4.3D-01, -2.9D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.395688 1 C s 44 8.182309 2 C px
109 -7.404514 4 C s 45 -3.459806 2 C py
43 -3.119781 2 C s 158 -2.643106 8 H s
111 -2.487700 4 C py 46 -2.344604 2 C pz
112 2.104321 4 C pz 110 -2.088232 4 C px
Vector 35 Occ=0.000000D+00 E= 1.252728D-01
MO Center= -1.3D-02, 2.2D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.661878 1 C s 109 -12.134397 4 C s
44 8.005818 2 C px 46 6.127942 2 C pz
111 -4.713177 4 C py 17 -4.287319 1 C pz
15 4.220695 1 C px 80 -4.221511 3 Cl s
158 3.644543 8 H s 43 3.602482 2 C s
Vector 36 Occ=0.000000D+00 E= 1.314493D-01
MO Center= -1.2D+00, -1.2D+00, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.974487 1 C s 109 4.949159 4 C s
46 -3.723806 2 C pz 158 -3.418587 8 H s
168 -3.078516 9 H s 178 -2.612748 10 H s
128 -2.053744 5 H s 16 -1.756251 1 C py
80 1.741602 3 Cl s 138 -1.617721 6 H s
Vector 37 Occ=0.000000D+00 E= 1.322203D-01
MO Center= 8.7D-02, 3.7D-02, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.927321 2 C s 80 -11.061386 3 Cl s
45 6.405627 2 C py 46 5.376401 2 C pz
83 3.162251 3 Cl pz 44 2.728192 2 C px
14 -2.665334 1 C s 17 -2.043420 1 C pz
16 -1.765902 1 C py 112 -1.753340 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.479146D-01
MO Center= -5.9D-01, 2.1D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.004875 2 C s 148 -4.250676 7 H s
109 -4.074250 4 C s 16 3.222413 1 C py
178 -2.494258 10 H s 138 2.430492 6 H s
168 2.418523 9 H s 46 -2.063824 2 C pz
45 1.920817 2 C py 128 1.556593 5 H s
Vector 39 Occ=0.000000D+00 E= 1.522319D-01
MO Center= -6.3D-01, -1.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.344435 2 C s 14 23.131511 1 C s
178 6.608646 10 H s 15 3.785111 1 C px
158 -3.364861 8 H s 44 3.153859 2 C px
46 2.618326 2 C pz 148 -1.885386 7 H s
80 1.700272 3 Cl s 39 1.114930 2 C s
Vector 40 Occ=0.000000D+00 E= 1.549167D-01
MO Center= 4.1D-01, -7.4D-01, 9.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.700089 6 H s 14 5.363428 1 C s
109 -4.966662 4 C s 168 -4.468887 9 H s
17 -4.228433 1 C pz 110 -4.184476 4 C px
148 -3.564368 7 H s 128 3.132094 5 H s
44 3.064680 2 C px 80 -3.040188 3 Cl s
Vector 41 Occ=0.000000D+00 E= 1.596954D-01
MO Center= -1.7D-01, -4.7D-01, -1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.655998 4 C s 14 -15.153106 1 C s
43 -12.091898 2 C s 44 -6.239833 2 C px
110 -6.063776 4 C px 15 -5.894870 1 C px
148 -4.922366 7 H s 80 4.183077 3 Cl s
16 3.570804 1 C py 111 3.548615 4 C py
Vector 42 Occ=0.000000D+00 E= 1.671645D-01
MO Center= 9.6D-01, -1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.927834 2 C s 109 -14.324492 4 C s
14 -12.604227 1 C s 138 8.321279 6 H s
128 -7.870877 5 H s 111 -7.696506 4 C py
110 -5.831295 4 C px 80 -4.891232 3 Cl s
46 3.543290 2 C pz 148 2.400255 7 H s
Vector 43 Occ=0.000000D+00 E= 1.820971D-01
MO Center= -6.0D-01, -1.4D+00, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.341727 2 C s 109 -10.587066 4 C s
110 5.280102 4 C px 158 -4.820948 8 H s
128 4.637582 5 H s 148 4.301504 7 H s
80 -4.090133 3 Cl s 138 -3.159420 6 H s
17 2.849178 1 C pz 45 -2.679786 2 C py
Vector 44 Occ=0.000000D+00 E= 1.902178D-01
MO Center= -9.0D-01, -4.1D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.991661 4 C s 43 -18.788593 2 C s
14 8.806629 1 C s 45 7.126133 2 C py
80 -6.791425 3 Cl s 168 6.732080 9 H s
110 -4.678737 4 C px 148 -4.091738 7 H s
16 3.688763 1 C py 128 -3.645409 5 H s
Vector 45 Occ=0.000000D+00 E= 2.102380D-01
MO Center= -1.2D+00, -9.9D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.678913 2 C s 14 -11.439394 1 C s
109 -10.442001 4 C s 80 -6.311069 3 Cl s
15 -3.787822 1 C px 105 -3.120601 4 C s
44 -2.919815 2 C px 158 -2.453880 8 H s
127 2.398203 5 H s 46 2.184146 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.242464D-01
MO Center= -4.8D-01, -4.7D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.940660 2 C s 109 -29.969586 4 C s
14 -25.640761 1 C s 46 10.088920 2 C pz
80 -8.820860 3 Cl s 45 -6.692572 2 C py
44 -5.839104 2 C px 15 -5.402532 1 C px
178 4.876620 10 H s 110 4.269175 4 C px
Vector 47 Occ=0.000000D+00 E= 2.431445D-01
MO Center= -3.2D-01, -2.0D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.909929 3 Cl s 109 -10.969326 4 C s
43 -8.064313 2 C s 14 7.964015 1 C s
45 -7.998623 2 C py 46 -4.427402 2 C pz
111 -4.289731 4 C py 105 4.062230 4 C s
82 -3.680724 3 Cl py 16 -3.265808 1 C py
Vector 48 Occ=0.000000D+00 E= 2.543551D-01
MO Center= -2.7D-01, -3.2D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.485290 2 C s 14 -12.038315 1 C s
80 -9.621996 3 Cl s 110 3.774006 4 C px
44 -3.624481 2 C px 177 -3.569069 10 H s
138 -3.297118 6 H s 15 -3.259654 1 C px
128 2.616274 5 H s 82 2.508523 3 Cl py
Vector 49 Occ=0.000000D+00 E= 2.713296D-01
MO Center= 1.2D-01, -7.5D-01, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.358910 2 C s 14 -11.833336 1 C s
109 -6.171512 4 C s 110 -6.132206 4 C px
44 5.113255 2 C px 80 -4.810368 3 Cl s
111 -4.582421 4 C py 138 4.379444 6 H s
128 -4.270004 5 H s 10 -3.686844 1 C s
Vector 50 Occ=0.000000D+00 E= 2.941164D-01
MO Center= -3.7D-01, -4.5D-01, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.689013 1 C s 43 -14.649382 2 C s
39 -6.611465 2 C s 10 4.755380 1 C s
15 4.225123 1 C px 45 -4.016093 2 C py
105 3.959049 4 C s 109 -3.664216 4 C s
157 -3.380355 8 H s 178 3.312142 10 H s
Vector 51 Occ=0.000000D+00 E= 3.103991D-01
MO Center= -6.9D-01, -7.8D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.704456 1 C s 43 -13.355792 2 C s
109 10.812595 4 C s 10 8.019140 1 C s
110 -6.641664 4 C px 147 -4.308090 7 H s
45 4.144914 2 C py 127 -4.120371 5 H s
138 3.892473 6 H s 148 -3.323346 7 H s
Vector 52 Occ=0.000000D+00 E= 3.381173D-01
MO Center= -3.9D-01, -3.8D-01, -6.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.390012 2 C s 109 -27.045812 4 C s
80 -17.107149 3 Cl s 177 -6.433497 10 H s
46 5.173575 2 C pz 110 5.185222 4 C px
39 4.870663 2 C s 157 -4.794941 8 H s
105 -3.919694 4 C s 111 -3.888914 4 C py
Vector 53 Occ=0.000000D+00 E= 4.155458D-01
MO Center= -6.4D-01, 4.6D-02, -9.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.419518 1 C s 43 -5.890276 2 C s
105 -4.743792 4 C s 6 -2.671085 1 C s
80 2.661597 3 Cl s 167 -2.366269 9 H s
109 2.156520 4 C s 16 -2.103908 1 C py
39 1.792067 2 C s 168 -1.800916 9 H s
Vector 54 Occ=0.000000D+00 E= 4.256948D-01
MO Center= -1.8D-01, 5.0D-01, 8.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.952031 2 C s 14 -8.175565 1 C s
109 -7.783722 4 C s 64 3.874472 3 Cl s
39 -3.397391 2 C s 80 -3.179945 3 Cl s
10 -2.384581 1 C s 105 -1.865034 4 C s
82 1.694726 3 Cl py 78 -1.629441 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.358164D-01
MO Center= -4.9D-01, -3.0D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.344589 2 C s 109 -13.466709 4 C s
105 -6.618907 4 C s 80 -5.540525 3 Cl s
46 5.072445 2 C pz 45 -3.528271 2 C py
10 -3.468760 1 C s 14 -3.469700 1 C s
157 -2.749481 8 H s 101 2.418515 4 C s
Vector 56 Occ=0.000000D+00 E= 4.372100D-01
MO Center= 3.4D-01, -3.2D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.780290 2 C s 14 -7.979687 1 C s
128 5.132680 5 H s 44 -5.060018 2 C px
105 -4.852132 4 C s 110 4.820801 4 C px
111 4.225089 4 C py 138 -3.279982 6 H s
127 2.628359 5 H s 10 2.466433 1 C s
Vector 57 Occ=0.000000D+00 E= 4.703922D-01
MO Center= -1.4D-01, 2.0D-01, 6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.801212 1 C s 109 4.041386 4 C s
14 3.059972 1 C s 46 -2.724005 2 C pz
39 -2.441302 2 C s 158 -2.089411 8 H s
17 1.962489 1 C pz 178 -1.734185 10 H s
177 -1.703689 10 H s 147 -1.618460 7 H s
Vector 58 Occ=0.000000D+00 E= 4.864798D-01
MO Center= 3.5D-01, -2.2D-02, 4.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.208792 2 C s 14 -12.983646 1 C s
105 -6.930186 4 C s 80 -6.289735 3 Cl s
39 4.782585 2 C s 10 -4.157941 1 C s
44 -3.939514 2 C px 46 2.561438 2 C pz
15 -2.188009 1 C px 101 2.157133 4 C s
Vector 59 Occ=0.000000D+00 E= 4.904729D-01
MO Center= 1.9D-01, 8.1D-02, 3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.932517 2 C s 109 -15.746441 4 C s
45 -3.618612 2 C py 10 -3.514207 1 C s
14 -3.226649 1 C s 80 -3.074556 3 Cl s
39 2.765761 2 C s 46 2.192801 2 C pz
128 1.835403 5 H s 78 1.791617 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.991619D-01
MO Center= 1.3D-01, -2.0D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.387091 2 C s 109 -4.017629 4 C s
10 -3.105079 1 C s 105 3.000644 4 C s
138 2.991364 6 H s 46 -2.398261 2 C pz
137 1.907761 6 H s 110 -1.897965 4 C px
80 1.517839 3 Cl s 101 -1.508241 4 C s
Vector 61 Occ=0.000000D+00 E= 5.107294D-01
MO Center= -4.3D-03, -2.5D-01, 9.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.679609 2 C s 10 -10.492738 1 C s
43 -9.833002 2 C s 14 9.224003 1 C s
105 -6.397073 4 C s 109 4.221637 4 C s
35 -3.533586 2 C s 46 -3.404027 2 C pz
6 2.910824 1 C s 138 -2.347971 6 H s
Vector 62 Occ=0.000000D+00 E= 5.142359D-01
MO Center= -3.3D-01, 1.5D-01, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.920603 4 C s 10 6.720510 1 C s
14 -5.126086 1 C s 43 -4.972224 2 C s
46 -4.988657 2 C pz 80 2.872979 3 Cl s
17 2.628645 1 C pz 44 -2.576036 2 C px
40 2.369264 2 C px 6 -1.865479 1 C s
Vector 63 Occ=0.000000D+00 E= 5.245574D-01
MO Center= 2.8D-01, -1.3D-01, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.226111 1 C s 43 -5.644333 2 C s
109 4.805309 4 C s 44 4.094100 2 C px
46 -3.126087 2 C pz 10 -3.059181 1 C s
178 -2.881227 10 H s 41 2.428429 2 C py
105 2.359516 4 C s 177 -2.276445 10 H s
Vector 64 Occ=0.000000D+00 E= 5.528588D-01
MO Center= 9.8D-02, -1.0D+00, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.939626 2 C s 14 -11.163684 1 C s
105 -9.767927 4 C s 80 -4.331338 3 Cl s
109 -3.421282 4 C s 15 -3.376429 1 C px
101 3.265948 4 C s 10 -2.539570 1 C s
137 2.367259 6 H s 64 -2.192969 3 Cl s
Vector 65 Occ=0.000000D+00 E= 5.570326D-01
MO Center= -3.7D-04, 2.9D-02, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.518843 2 C s 43 7.508672 2 C s
80 -6.270043 3 Cl s 177 -3.018669 10 H s
35 -2.660415 2 C s 105 -2.396732 4 C s
64 2.237192 3 Cl s 158 -2.048688 8 H s
109 -1.951559 4 C s 147 -1.929621 7 H s
Vector 66 Occ=0.000000D+00 E= 5.680731D-01
MO Center= -2.5D-01, -5.9D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.840398 2 C s 109 -9.734163 4 C s
10 -8.295606 1 C s 14 -6.133292 1 C s
64 -4.266722 3 Cl s 45 -3.089873 2 C py
6 2.908290 1 C s 44 -2.712434 2 C px
110 2.452908 4 C px 15 -2.282773 1 C px
Vector 67 Occ=0.000000D+00 E= 5.764663D-01
MO Center= -5.0D-01, -7.2D-01, -6.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.072058 2 C s 80 -4.536041 3 Cl s
43 2.912148 2 C s 148 -2.566202 7 H s
16 2.326677 1 C py 46 2.178582 2 C pz
110 -2.175396 4 C px 157 -1.834506 8 H s
13 1.743986 1 C pz 138 1.693752 6 H s
Vector 68 Occ=0.000000D+00 E= 5.886336D-01
MO Center= -8.1D-01, -2.1D-01, -2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.930869 2 C s 10 -7.409339 1 C s
105 -2.796208 4 C s 177 -2.809419 10 H s
157 2.591185 8 H s 6 2.392441 1 C s
35 -2.282116 2 C s 147 1.970699 7 H s
109 1.908233 4 C s 12 -1.872125 1 C py
Vector 69 Occ=0.000000D+00 E= 5.969251D-01
MO Center= -8.5D-01, -9.4D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.858830 2 C s 109 -5.551235 4 C s
105 -5.110043 4 C s 10 3.397991 1 C s
167 -2.938876 9 H s 168 2.925854 9 H s
111 -2.805648 4 C py 11 -2.469574 1 C px
14 -2.310009 1 C s 64 -2.259706 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.023618D-01
MO Center= -8.1D-01, -3.4D-01, -3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.146930 2 C s 44 3.138529 2 C px
10 -2.690455 1 C s 11 -2.549897 1 C px
105 2.449088 4 C s 147 -2.443747 7 H s
14 2.349829 1 C s 12 2.255047 1 C py
40 -2.209038 2 C px 178 -2.216036 10 H s
Vector 71 Occ=0.000000D+00 E= 6.138385D-01
MO Center= -2.0D-01, -7.0D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.393978 2 C s 10 -5.398314 1 C s
43 4.390322 2 C s 80 -4.167333 3 Cl s
105 -4.004709 4 C s 14 -3.629213 1 C s
35 -2.590182 2 C s 167 2.456303 9 H s
177 -2.416153 10 H s 106 -2.345335 4 C px
Vector 72 Occ=0.000000D+00 E= 6.216367D-01
MO Center= 3.8D-02, -2.8D-01, -5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.931046 2 C s 64 -3.817686 3 Cl s
14 -3.005891 1 C s 177 -2.835030 10 H s
43 2.411449 2 C s 42 -2.124633 2 C pz
80 1.749122 3 Cl s 105 -1.656947 4 C s
35 -1.621039 2 C s 147 -1.506842 7 H s
Vector 73 Occ=0.000000D+00 E= 6.295128D-01
MO Center= 1.8D-01, -6.4D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.137756 2 C s 39 7.686489 2 C s
109 -7.572187 4 C s 64 -6.786095 3 Cl s
14 -6.358089 1 C s 177 -4.129755 10 H s
10 -2.952211 1 C s 107 -2.947949 4 C py
127 -2.660810 5 H s 63 2.387030 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.460019D-01
MO Center= -6.8D-02, -1.1D+00, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.472734 2 C s 109 -13.003278 4 C s
39 10.391583 2 C s 14 -7.491459 1 C s
110 5.348094 4 C px 105 -4.396547 4 C s
64 -4.295228 3 Cl s 127 4.048668 5 H s
137 -4.066502 6 H s 106 3.717889 4 C px
Vector 75 Occ=0.000000D+00 E= 6.765816D-01
MO Center= -2.4D-01, -4.9D-01, -7.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.781323 1 C s 109 -7.986322 4 C s
105 6.705712 4 C s 64 -5.875204 3 Cl s
80 5.749423 3 Cl s 43 -4.902234 2 C s
39 -4.298258 2 C s 45 -3.962434 2 C py
41 3.219749 2 C py 10 3.191838 1 C s
Vector 76 Occ=0.000000D+00 E= 6.951193D-01
MO Center= -7.1D-01, -3.2D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.229638 1 C s 105 -9.306313 4 C s
39 9.062814 2 C s 80 -7.375831 3 Cl s
10 6.158728 1 C s 157 -4.749526 8 H s
43 3.988954 2 C s 147 -3.974055 7 H s
41 -3.312057 2 C py 107 -3.121895 4 C py
Vector 77 Occ=0.000000D+00 E= 7.333314D-01
MO Center= -3.1D-01, -4.8D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.580976 2 C s 39 -16.455687 2 C s
109 -14.402907 4 C s 10 10.540372 1 C s
14 -9.876479 1 C s 80 -6.633705 3 Cl s
35 4.698863 2 C s 40 3.753308 2 C px
105 3.605672 4 C s 177 -3.388940 10 H s
Vector 78 Occ=0.000000D+00 E= 7.411560D-01
MO Center= -2.0D-02, -2.3D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.492015 2 C s 109 -8.047443 4 C s
80 -6.274415 3 Cl s 10 -6.225780 1 C s
39 -5.652137 2 C s 64 4.569754 3 Cl s
105 4.420736 4 C s 40 -3.124617 2 C px
110 2.448438 4 C px 35 2.424885 2 C s
Vector 79 Occ=0.000000D+00 E= 7.859175D-01
MO Center= 1.1D-02, -1.7D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.730356 2 C s 105 -3.485711 4 C s
43 -3.161366 2 C s 109 2.946256 4 C s
107 -2.547694 4 C py 12 1.973536 1 C py
106 -1.918262 4 C px 40 1.873063 2 C px
111 1.615023 4 C py 126 -1.594112 5 H s
Vector 80 Occ=0.000000D+00 E= 8.072858D-01
MO Center= -4.1D-01, 9.8D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.121162 2 C s 14 -11.619629 1 C s
39 -10.524411 2 C s 10 8.777710 1 C s
80 -3.923132 3 Cl s 11 2.979820 1 C px
35 2.687018 2 C s 15 -2.516177 1 C px
64 2.437937 3 Cl s 40 2.336070 2 C px
Vector 81 Occ=0.000000D+00 E= 8.592238D-01
MO Center= -3.8D-01, -5.4D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848863 2 C s 109 -6.388499 4 C s
39 -5.826654 2 C s 64 3.798626 3 Cl s
105 3.543594 4 C s 14 -3.012488 1 C s
80 -2.736297 3 Cl s 42 -1.786238 2 C pz
35 1.666559 2 C s 40 -1.504337 2 C px
Vector 82 Occ=0.000000D+00 E= 8.844460D-01
MO Center= -8.3D-02, -3.3D-02, 5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.727756 2 C s 64 7.341698 3 Cl s
39 -6.324799 2 C s 80 -3.564149 3 Cl s
109 -2.964549 4 C s 63 -2.687184 3 Cl s
14 -2.026407 1 C s 35 1.768954 2 C s
90 -1.636213 3 Cl dxx 78 -1.624634 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.089023D-01
MO Center= -2.5D-01, -5.6D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.824363 2 C s 64 -2.918030 3 Cl s
109 -2.893150 4 C s 41 1.936153 2 C py
105 1.929618 4 C s 110 1.747687 4 C px
106 -1.503680 4 C px 42 -1.452466 2 C pz
40 1.221715 2 C px 176 -1.177716 10 H s
Vector 84 Occ=0.000000D+00 E= 9.488096D-01
MO Center= -1.2D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.517185 2 C s 40 -2.538495 2 C px
109 -2.368760 4 C s 106 2.339046 4 C px
107 1.797309 4 C py 136 -1.598940 6 H s
80 -1.408214 3 Cl s 10 -1.261942 1 C s
42 -1.193438 2 C pz 12 -1.159325 1 C py
Vector 85 Occ=0.000000D+00 E= 9.791467D-01
MO Center= -1.1D-01, -8.2D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.220166 2 C s 10 -3.588975 1 C s
109 -2.968156 4 C s 64 -2.743352 3 Cl s
14 1.750945 1 C s 41 -1.563180 2 C py
42 1.495684 2 C pz 11 -1.353497 1 C px
58 -1.319042 2 C dzz 40 -1.264551 2 C px
Vector 86 Occ=0.000000D+00 E= 1.002371D+00
MO Center= -2.3D-01, -1.0D+00, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.343411 2 C s 109 -3.587607 4 C s
80 -2.319962 3 Cl s 40 -1.990886 2 C px
46 1.838030 2 C pz 111 -1.443242 4 C py
11 -1.369173 1 C px 128 -0.961672 5 H s
10 -0.936051 1 C s 146 -0.905710 7 H s
Vector 87 Occ=0.000000D+00 E= 1.041316D+00
MO Center= -3.0D-01, -4.1D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.340521 1 C s 43 -3.154351 2 C s
64 -2.810299 3 Cl s 6 -2.296674 1 C s
39 -1.678300 2 C s 105 1.624540 4 C s
109 1.618511 4 C s 29 -1.399862 1 C dzz
40 -1.402874 2 C px 42 1.404250 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.066873D+00
MO Center= 1.2D-02, -9.5D-01, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.369709 2 C s 64 -4.933857 3 Cl s
42 4.372236 2 C pz 43 2.488082 2 C s
109 -2.098624 4 C s 35 -2.060305 2 C s
13 -1.698269 1 C pz 10 -1.674939 1 C s
176 1.672750 10 H s 107 -1.640224 4 C py
Vector 89 Occ=0.000000D+00 E= 1.095846D+00
MO Center= -7.3D-01, -3.2D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.933402 2 C s 105 -5.378565 4 C s
109 -4.507355 4 C s 14 -3.823161 1 C s
46 2.618548 2 C pz 80 -2.531227 3 Cl s
39 1.939486 2 C s 101 1.833884 4 C s
12 -1.807381 1 C py 106 1.502248 4 C px
Vector 90 Occ=0.000000D+00 E= 1.123812D+00
MO Center= -3.6D-01, -8.7D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.609001 1 C s 64 3.862311 3 Cl s
43 -3.424772 2 C s 40 -2.318120 2 C px
44 2.067020 2 C px 80 -1.514974 3 Cl s
63 -1.321315 3 Cl s 39 -1.182707 2 C s
46 1.188161 2 C pz 15 1.174701 1 C px
Vector 91 Occ=0.000000D+00 E= 1.150069D+00
MO Center= -4.6D-01, -5.5D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.848409 2 C s 41 4.891100 2 C py
109 -4.141097 4 C s 105 4.113735 4 C s
42 -4.015333 2 C pz 39 -3.159932 2 C s
13 2.303029 1 C pz 64 -2.299506 3 Cl s
12 -2.226104 1 C py 107 1.787287 4 C py
Vector 92 Occ=0.000000D+00 E= 1.169832D+00
MO Center= -7.9D-01, -5.9D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.437429 4 C s 13 3.337129 1 C pz
101 -2.714165 4 C s 39 -2.316354 2 C s
41 -2.185641 2 C py 119 -2.121241 4 C dxx
12 1.857829 1 C py 156 -1.861780 8 H s
42 -1.786214 2 C pz 166 1.632528 9 H s
Vector 93 Occ=0.000000D+00 E= 1.191627D+00
MO Center= -9.9D-01, -3.3D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.139246 2 C s 39 8.009094 2 C s
10 -6.908546 1 C s 105 -5.689464 4 C s
109 -4.563020 4 C s 14 -4.433563 1 C s
64 -3.889382 3 Cl s 80 -3.149594 3 Cl s
6 2.913108 1 C s 46 2.840689 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.224161D+00
MO Center= -6.8D-01, -6.2D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.642576 1 C s 105 -3.552826 4 C s
41 -2.808187 2 C py 12 2.286630 1 C py
109 1.735388 4 C s 6 -1.584690 1 C s
29 -1.530940 1 C dzz 11 1.320396 1 C px
42 -1.286747 2 C pz 123 1.287210 4 C dyz
Vector 95 Occ=0.000000D+00 E= 1.253741D+00
MO Center= -3.2D-01, -6.4D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.821123 2 C s 105 -8.327311 4 C s
10 4.931939 1 C s 101 4.452753 4 C s
109 -4.372430 4 C s 14 -4.145883 1 C s
124 3.164902 4 C dzz 119 2.861826 4 C dxx
64 -2.622202 3 Cl s 122 2.552686 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.264611D+00
MO Center= -1.7D-01, -8.2D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.839512 2 C s 105 -4.692028 4 C s
14 -4.134121 1 C s 107 -2.844891 4 C py
109 -2.287723 4 C s 176 -2.105348 10 H s
46 2.051548 2 C pz 58 1.582704 2 C dzz
42 -1.526524 2 C pz 101 1.504671 4 C s
Vector 97 Occ=0.000000D+00 E= 1.291670D+00
MO Center= -6.7D-01, -7.2D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.760979 2 C s 10 -9.452096 1 C s
109 -7.219177 4 C s 14 -5.557165 1 C s
39 4.724274 2 C s 105 -4.522932 4 C s
11 -3.782613 1 C px 80 -3.777168 3 Cl s
27 2.709034 1 C dyy 6 2.675972 1 C s
Vector 98 Occ=0.000000D+00 E= 1.303330D+00
MO Center= -3.9D-01, -6.7D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.296100 2 C s 39 -4.955334 2 C s
109 -4.860639 4 C s 10 -4.737985 1 C s
105 3.208529 4 C s 40 -3.136897 2 C px
11 -2.897864 1 C px 14 -2.603647 1 C s
110 2.554481 4 C px 35 2.427054 2 C s
Vector 99 Occ=0.000000D+00 E= 1.322754D+00
MO Center= -5.9D-01, -6.7D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.250846 4 C s 39 -8.003844 2 C s
109 -6.971683 4 C s 41 4.429544 2 C py
10 -3.878925 1 C s 107 3.081221 4 C py
45 -2.671362 2 C py 106 -2.496528 4 C px
43 2.413927 2 C s 40 -1.842712 2 C px
Vector 100 Occ=0.000000D+00 E= 1.356807D+00
MO Center= -6.1D-01, -5.1D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.956865 2 C px 39 -3.922298 2 C s
6 2.442766 1 C s 24 2.268739 1 C dxx
44 -2.114197 2 C px 58 1.879151 2 C dzz
14 -1.776507 1 C s 176 -1.676779 10 H s
127 -1.600862 5 H s 27 1.556544 1 C dyy
Vector 101 Occ=0.000000D+00 E= 1.377759D+00
MO Center= -5.2D-01, -4.3D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.483455 2 C s 43 -5.167540 2 C s
119 -2.547342 4 C dxx 6 -2.441462 1 C s
24 -2.423737 1 C dxx 64 -2.405513 3 Cl s
58 -2.261352 2 C dzz 146 2.254394 7 H s
35 -2.079970 2 C s 27 -2.065147 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.400813D+00
MO Center= -4.8D-01, -6.0D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.413564 1 C s 14 -2.301786 1 C s
35 2.031827 2 C s 11 -2.018855 1 C px
53 2.027655 2 C dxx 105 2.014114 4 C s
106 -1.806956 4 C px 123 1.675193 4 C dyz
101 -1.661289 4 C s 136 1.534464 6 H s
Vector 103 Occ=0.000000D+00 E= 1.432853D+00
MO Center= -3.2D-01, -1.0D+00, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.664953 2 C s 10 5.549895 1 C s
101 -3.382565 4 C s 105 3.192267 4 C s
43 -2.992808 2 C s 122 -2.976085 4 C dyy
119 -2.283842 4 C dxx 56 2.268858 2 C dyy
80 2.239223 3 Cl s 120 2.189792 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.457698D+00
MO Center= -2.8D-01, -6.4D-01, -5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.075074 2 C s 105 -2.845108 4 C s
6 -2.515988 1 C s 24 -2.117062 1 C dxx
29 -2.003250 1 C dzz 57 1.970392 2 C dyz
56 -1.639193 2 C dyy 40 -1.536460 2 C px
10 1.479961 1 C s 35 -1.476624 2 C s
Vector 105 Occ=0.000000D+00 E= 1.471124D+00
MO Center= -3.7D-01, -4.7D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.139715 2 C s 10 -7.898024 1 C s
39 7.660185 2 C s 109 -4.444270 4 C s
29 3.720913 1 C dzz 6 3.566624 1 C s
14 -3.500474 1 C s 177 -3.252864 10 H s
80 -2.783516 3 Cl s 105 -2.509738 4 C s
Vector 106 Occ=0.000000D+00 E= 1.487717D+00
MO Center= -1.3D+00, -4.8D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.886619 8 H s 14 -2.878424 1 C s
13 -2.794670 1 C pz 10 2.303644 1 C s
29 -2.289794 1 C dzz 157 2.282753 8 H s
176 -2.138033 10 H s 164 -2.124950 8 H pz
146 -1.982977 7 H s 9 -1.891397 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.506405D+00
MO Center= -2.3D-01, -1.0D+00, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.995003 2 C s 43 -6.577180 2 C s
10 -6.397303 1 C s 35 -3.770997 2 C s
126 3.549144 5 H s 56 -3.149879 2 C dyy
58 -3.091583 2 C dzz 120 -2.839522 4 C dxy
6 2.608228 1 C s 11 -2.618135 1 C px
Vector 108 Occ=0.000000D+00 E= 1.519990D+00
MO Center= -1.6D-01, -9.2D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.390575 2 C s 14 -7.299168 1 C s
105 -6.011656 4 C s 10 4.939422 1 C s
39 3.056287 2 C s 6 -2.912582 1 C s
166 2.527760 9 H s 80 -2.437177 3 Cl s
27 -2.313938 1 C dyy 29 -2.079642 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.535338D+00
MO Center= -5.7D-01, -7.6D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.073982 1 C s 166 4.252729 9 H s
105 3.619306 4 C s 6 -3.206769 1 C s
25 -2.852633 1 C dxy 27 -2.631223 1 C dyy
12 2.332651 1 C py 29 -2.232797 1 C dzz
24 -2.204024 1 C dxx 28 -1.864161 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.560155D+00
MO Center= 8.9D-02, -7.4D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.939990 4 C s 109 -6.861440 4 C s
43 5.327958 2 C s 122 -4.258563 4 C dyy
101 -2.660023 4 C s 35 2.473340 2 C s
176 -2.473190 10 H s 39 -2.436109 2 C s
126 2.422999 5 H s 58 2.309560 2 C dzz
Vector 111 Occ=0.000000D+00 E= 1.597753D+00
MO Center= -6.2D-01, -4.8D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.026589 2 C s 109 -9.031944 4 C s
39 -7.702685 2 C s 10 6.449232 1 C s
35 5.071770 2 C s 80 -4.440514 3 Cl s
176 -4.246911 10 H s 58 4.165785 2 C dzz
14 -4.072475 1 C s 53 3.431818 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.617055D+00
MO Center= -4.1D-01, -5.2D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.251865 2 C s 10 -8.049982 1 C s
105 -3.964345 4 C s 56 -3.225043 2 C dyy
35 -2.788610 2 C s 58 -2.752432 2 C dzz
43 -2.423997 2 C s 54 -2.403303 2 C dxy
109 2.176527 4 C s 25 -2.090434 1 C dxy
Vector 113 Occ=0.000000D+00 E= 1.639053D+00
MO Center= -1.2D+00, -3.5D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.450679 2 C s 14 8.761150 1 C s
105 -6.629311 4 C s 43 -5.940239 2 C s
35 -4.506530 2 C s 58 -3.681951 2 C dzz
55 3.005090 2 C dxz 11 -2.876427 1 C px
56 -2.869616 2 C dyy 176 2.745309 10 H s
Vector 114 Occ=0.000000D+00 E= 1.692988D+00
MO Center= -7.9D-01, -8.4D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.489111 1 C s 14 5.212943 1 C s
10 -5.090111 1 C s 39 4.714142 2 C s
27 4.184663 1 C dyy 146 -4.011039 7 H s
109 -3.801201 4 C s 136 3.809604 6 H s
119 -3.211823 4 C dxx 29 3.043237 1 C dzz
Vector 115 Occ=0.000000D+00 E= 1.770229D+00
MO Center= -1.0D-01, -6.6D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.324426 5 H s 101 4.252720 4 C s
64 -4.074995 3 Cl s 39 3.822684 2 C s
136 -3.474343 6 H s 119 3.355443 4 C dxx
53 -3.254399 2 C dxx 122 3.256022 4 C dyy
120 3.015042 4 C dxy 55 -2.420490 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.805979D+00
MO Center= 5.4D-01, 9.1D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.506987 3 Cl s 80 -6.534388 3 Cl s
39 -5.730514 2 C s 95 -4.952209 3 Cl dzz
90 -4.858706 3 Cl dxx 93 -4.847934 3 Cl dyy
43 3.166443 2 C s 35 2.422845 2 C s
58 1.828624 2 C dzz 63 -1.830673 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355103D+00
MO Center= 4.1D-01, 9.1D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.110772 1 C s 39 1.949188 2 C s
74 1.929938 3 Cl px 71 -1.730202 3 Cl px
10 -1.323265 1 C s 77 -1.150514 3 Cl px
109 -1.031085 4 C s 44 0.809734 2 C px
35 -0.675128 2 C s 65 0.675017 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.369399D+00
MO Center= 5.9D-01, 1.0D+00, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.881055 2 C s 109 -2.367565 4 C s
76 1.740111 3 Cl pz 73 -1.559077 3 Cl pz
75 -1.351599 3 Cl py 39 -1.194599 2 C s
72 1.198047 3 Cl py 80 -1.078694 3 Cl s
79 -1.060784 3 Cl pz 46 0.857711 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.449057D+00
MO Center= 5.0D-01, 8.8D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.203295 2 C s 39 3.174166 2 C s
14 -2.208791 1 C s 10 -1.980696 1 C s
109 -1.633986 4 C s 105 -1.424050 4 C s
46 1.120076 2 C pz 85 0.931899 3 Cl dxy
6 0.738627 1 C s 64 -0.691796 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.473740D+00
MO Center= 5.3D-01, 8.8D-01, 4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.843707 2 C s 105 -2.313959 4 C s
80 -1.805959 3 Cl s 10 1.245797 1 C s
41 -1.108572 2 C py 109 -1.062151 4 C s
46 0.913838 2 C pz 86 -0.917791 3 Cl dxz
39 0.846634 2 C s 88 0.832895 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.508740D+00
MO Center= 5.2D-01, 8.6D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.226787 2 C s 14 2.097439 1 C s
80 1.646452 3 Cl s 75 1.613535 3 Cl py
42 1.494887 2 C pz 72 -1.158811 3 Cl py
76 1.085113 3 Cl pz 86 -1.040725 3 Cl dxz
45 -0.914753 2 C py 10 0.780921 1 C s
Vector 122 Occ=0.000000D+00 E= 2.538950D+00
MO Center= 8.7D-02, 7.0D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.436199 2 C s 40 -1.377447 2 C px
156 1.307753 8 H s 10 -1.254564 1 C s
80 -0.985176 3 Cl s 85 0.964882 3 Cl dxy
43 0.917340 2 C s 88 -0.869732 3 Cl dyz
14 0.845862 1 C s 86 0.840301 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.588082D+00
MO Center= 5.1D-01, 7.6D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.270953 2 C s 105 -1.488733 4 C s
64 -1.163545 3 Cl s 41 -1.107608 2 C py
95 1.074616 3 Cl dzz 42 1.040589 2 C pz
110 0.902532 4 C px 56 -0.853551 2 C dyy
89 -0.783412 3 Cl dzz 87 0.778037 3 Cl dyy
Vector 124 Occ=0.000000D+00 E= 2.661953D+00
MO Center= -9.5D-01, -1.5D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.044956 2 C s 109 -3.366787 4 C s
39 -3.173956 2 C s 14 -2.895268 1 C s
146 -2.721023 7 H s 176 2.543739 10 H s
13 -1.892319 1 C pz 156 1.784578 8 H s
166 -1.640407 9 H s 6 1.406107 1 C s
Vector 125 Occ=0.000000D+00 E= 2.736563D+00
MO Center= 1.0D-01, -6.4D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.222421 4 C s 43 5.120800 2 C s
64 -4.255735 3 Cl s 136 -2.952591 6 H s
126 -2.320568 5 H s 166 2.293071 9 H s
39 2.230304 2 C s 101 2.177390 4 C s
41 1.492583 2 C py 45 -1.496531 2 C py
Vector 126 Occ=0.000000D+00 E= 2.746780D+00
MO Center= -1.7D-01, 3.8D-02, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.918651 2 C s 64 -2.900655 3 Cl s
43 2.211548 2 C s 166 -2.110755 9 H s
14 -2.056408 1 C s 136 1.738893 6 H s
42 1.496725 2 C pz 146 1.345036 7 H s
12 -1.329622 1 C py 40 1.237303 2 C px
Vector 127 Occ=0.000000D+00 E= 2.806098D+00
MO Center= -8.2D-02, -7.9D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.646261 3 Cl s 126 -3.491090 5 H s
101 2.087169 4 C s 146 1.625356 7 H s
10 -1.548104 1 C s 136 -1.553076 6 H s
119 1.306235 4 C dxx 43 -1.287014 2 C s
12 -1.252242 1 C py 122 1.182444 4 C dyy
Vector 128 Occ=0.000000D+00 E= 2.819514D+00
MO Center= 3.0D-01, -1.0D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.784456 3 Cl s 39 2.637777 2 C s
43 -2.589464 2 C s 176 -2.474395 10 H s
156 1.463052 8 H s 10 -1.389979 1 C s
14 1.364753 1 C s 41 1.300500 2 C py
104 -1.266086 4 C pz 80 1.040528 3 Cl s
Vector 129 Occ=0.000000D+00 E= 2.886090D+00
MO Center= 1.1D-01, -1.0D+00, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.256277 6 H s 126 3.036289 5 H s
106 2.689623 4 C px 146 2.543275 7 H s
43 -1.949249 2 C s 110 -1.939274 4 C px
14 1.689753 1 C s 138 1.500215 6 H s
39 1.427391 2 C s 12 -1.376565 1 C py
Vector 130 Occ=0.000000D+00 E= 2.957167D+00
MO Center= -4.8D-01, -5.9D-01, -7.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.816015 1 C s 43 -3.634941 2 C s
166 2.885348 9 H s 10 -2.333891 1 C s
176 2.212123 10 H s 136 1.941784 6 H s
109 1.555807 4 C s 126 1.521299 5 H s
101 -1.416619 4 C s 40 -1.335687 2 C px
Vector 131 Occ=0.000000D+00 E= 2.967774D+00
MO Center= -2.5D-01, -5.9D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.334457 2 C s 176 3.288557 10 H s
156 -2.916860 8 H s 14 -2.538745 1 C s
35 -1.653741 2 C s 101 1.543473 4 C s
136 -1.450268 6 H s 53 -1.388717 2 C dxx
6 1.281386 1 C s 122 1.181139 4 C dyy
Vector 132 Occ=0.000000D+00 E= 3.025320D+00
MO Center= -4.3D-01, -6.8D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.658060 1 C s 156 -2.669392 8 H s
166 -1.733054 9 H s 14 -1.097835 1 C s
126 1.086930 5 H s 105 -1.069823 4 C s
146 -1.037693 7 H s 6 1.019089 1 C s
164 0.945512 8 H pz 43 0.914721 2 C s
Vector 133 Occ=0.000000D+00 E= 3.140062D+00
MO Center= -4.3D-01, -7.2D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.328465 7 H s 136 1.653900 6 H s
105 -1.472386 4 C s 43 1.263903 2 C s
12 -1.233417 1 C py 80 -1.084636 3 Cl s
10 -1.028237 1 C s 25 0.757117 1 C dxy
166 -0.738866 9 H s 123 0.708427 4 C dyz
Vector 134 Occ=0.000000D+00 E= 3.196647D+00
MO Center= -6.7D-01, -7.8D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518532 2 C s 109 -1.900939 4 C s
146 -1.540057 7 H s 10 1.431421 1 C s
156 1.287257 8 H s 166 -1.248522 9 H s
39 -1.240146 2 C s 13 -1.151715 1 C pz
64 -1.152956 3 Cl s 115 -0.934848 4 C dxz
Vector 135 Occ=0.000000D+00 E= 3.232373D+00
MO Center= -8.5D-01, -7.7D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.782638 9 H s 109 1.682702 4 C s
156 1.264896 8 H s 28 1.108257 1 C dyz
26 1.065580 1 C dxz 43 -0.890893 2 C s
13 -0.784396 1 C pz 64 0.770646 3 Cl s
146 0.719254 7 H s 168 0.714100 9 H s
Vector 136 Occ=0.000000D+00 E= 3.244138D+00
MO Center= -1.9D-01, -6.5D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.893219 5 H s 10 1.786911 1 C s
156 -1.418739 8 H s 166 -1.340354 9 H s
43 1.125410 2 C s 103 -1.031367 4 C py
176 1.009800 10 H s 177 -0.776659 10 H s
122 0.766195 4 C dyy 41 -0.758645 2 C py
Vector 137 Occ=0.000000D+00 E= 3.303223D+00
MO Center= 1.8D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.019085 2 C s 10 -3.523863 1 C s
109 -3.479882 4 C s 14 -1.823958 1 C s
120 1.708303 4 C dxy 40 -1.698618 2 C px
105 1.515485 4 C s 176 1.293276 10 H s
127 1.180294 5 H s 6 1.017937 1 C s
Vector 138 Occ=0.000000D+00 E= 3.357815D+00
MO Center= 2.2D-01, -1.2D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.500463 2 C s 14 -1.904894 1 C s
42 -1.884125 2 C pz 176 -1.433255 10 H s
105 -1.202522 4 C s 117 -1.205583 4 C dyz
39 -1.138431 2 C s 121 -1.064290 4 C dxz
177 -1.038906 10 H s 123 1.019713 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.405363D+00
MO Center= -2.0D-01, -7.3D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.111220 2 C s 10 2.988084 1 C s
105 -1.995490 4 C s 109 1.781496 4 C s
35 -1.525915 2 C s 11 1.483440 1 C px
42 1.321866 2 C pz 53 -1.286871 2 C dxx
39 1.215924 2 C s 64 -1.200475 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.415730D+00
MO Center= 2.2D-02, -9.4D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.615942 2 C s 105 -4.749856 4 C s
176 2.345763 10 H s 42 2.188382 2 C pz
107 -1.692830 4 C py 10 -1.543482 1 C s
43 1.420093 2 C s 6 -1.406119 1 C s
101 1.393588 4 C s 120 1.379716 4 C dxy
Vector 141 Occ=0.000000D+00 E= 3.457954D+00
MO Center= -1.2D-01, -4.9D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.178507 2 C py 10 -1.922301 1 C s
57 1.833413 2 C dyz 43 1.683230 2 C s
136 -1.613335 6 H s 109 -1.536353 4 C s
6 1.492600 1 C s 39 1.483634 2 C s
38 1.374015 2 C pz 75 1.357250 3 Cl py
Vector 142 Occ=0.000000D+00 E= 3.485567D+00
MO Center= -8.8D-01, -3.9D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.687667 1 C s 11 3.044423 1 C px
40 2.885567 2 C px 39 -2.733981 2 C s
109 1.974298 4 C s 7 1.933664 1 C px
27 -1.869854 1 C dyy 105 -1.786630 4 C s
126 -1.683680 5 H s 6 -1.648104 1 C s
Vector 143 Occ=0.000000D+00 E= 3.508971D+00
MO Center= -9.8D-01, -5.8D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.832544 2 C py 105 1.839334 4 C s
43 -1.749272 2 C s 39 -1.638489 2 C s
28 1.382038 1 C dyz 25 -1.270369 1 C dxy
22 -1.057871 1 C dyz 14 0.978887 1 C s
19 0.881355 1 C dxy 26 -0.874427 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.549330D+00
MO Center= -9.9D-01, -4.4D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.710060 2 C s 39 -2.752199 2 C s
109 -2.248056 4 C s 10 1.930074 1 C s
41 1.690942 2 C py 12 -1.521859 1 C py
166 -1.409978 9 H s 26 1.354194 1 C dxz
42 -1.353631 2 C pz 9 -1.198173 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.563028D+00
MO Center= -8.2D-01, -3.5D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.758858 2 C s 109 -2.345993 4 C s
13 2.085694 1 C pz 40 -2.088918 2 C px
42 -1.942435 2 C pz 156 -1.524607 8 H s
80 -1.337937 3 Cl s 176 -1.293114 10 H s
136 -1.251033 6 H s 166 1.226119 9 H s
Vector 146 Occ=0.000000D+00 E= 3.608367D+00
MO Center= -1.6D-01, -6.1D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.451037 2 C s 109 -1.864280 4 C s
55 1.728282 2 C dxz 41 1.109810 2 C py
49 -1.113842 2 C dxz 102 -1.095546 4 C px
12 -0.998788 1 C py 9 0.915017 1 C pz
25 -0.896726 1 C dxy 58 0.899866 2 C dzz
Vector 147 Occ=0.000000D+00 E= 3.617203D+00
MO Center= -3.0D-01, -4.3D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.643800 2 C s 14 -3.354729 1 C s
6 3.197226 1 C s 146 -2.667523 7 H s
176 -2.600019 10 H s 166 -2.475726 9 H s
27 2.120288 1 C dyy 40 1.834354 2 C px
126 1.823574 5 H s 39 1.675323 2 C s
Vector 148 Occ=0.000000D+00 E= 3.664960D+00
MO Center= -2.0D-01, -5.0D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.110054 2 C s 54 -2.979836 2 C dxy
105 -2.484342 4 C s 107 -1.865369 4 C py
122 -1.690664 4 C dyy 41 -1.592210 2 C py
146 -1.492076 7 H s 109 1.458321 4 C s
25 -1.441897 1 C dxy 48 1.446596 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.673429D+00
MO Center= -1.1D+00, -3.0D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.046192 8 H s 43 -2.685444 2 C s
9 -2.630210 1 C pz 29 -1.884578 1 C dzz
164 -1.745645 8 H pz 13 -1.672283 1 C pz
26 1.630087 1 C dxz 146 -1.535445 7 H s
109 1.406900 4 C s 8 1.375157 1 C py
Vector 150 Occ=0.000000D+00 E= 3.720345D+00
MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.569582 9 H s 43 3.144668 2 C s
28 -2.802144 1 C dyz 8 2.238466 1 C py
12 1.960575 1 C py 146 -1.940916 7 H s
57 1.843382 2 C dyz 126 1.639017 5 H s
103 1.446653 4 C py 14 -1.237865 1 C s
Vector 151 Occ=0.000000D+00 E= 3.798647D+00
MO Center= -2.3D-01, -6.9D-01, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.399073 2 C s 126 -3.260651 5 H s
176 -2.906487 10 H s 120 2.778907 4 C dxy
55 -2.639193 2 C dxz 109 -2.500665 4 C s
101 2.426612 4 C s 146 -2.308816 7 H s
39 -2.174079 2 C s 122 2.127350 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.817292D+00
MO Center= -1.5D+00, -4.8D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.968631 2 C s 136 -1.683636 6 H s
39 -1.544396 2 C s 109 -1.542690 4 C s
119 1.414898 4 C dxx 126 -1.378398 5 H s
101 1.273885 4 C s 58 1.196244 2 C dzz
176 -1.144427 10 H s 35 1.103075 2 C s
Vector 153 Occ=0.000000D+00 E= 3.834020D+00
MO Center= -3.0D-01, -1.0D+00, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.446653 2 C s 136 -4.279998 6 H s
109 -4.159993 4 C s 119 3.146439 4 C dxx
39 -2.775491 2 C s 102 2.301224 4 C px
101 2.100601 4 C s 58 1.977269 2 C dzz
121 1.962466 4 C dxz 35 1.832135 2 C s
Vector 154 Occ=0.000000D+00 E= 3.932986D+00
MO Center= -1.1D-01, -1.2D+00, -2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.785683 1 C s 10 -1.248023 1 C s
176 1.081283 10 H s 40 -1.031530 2 C px
109 -0.954745 4 C s 55 0.893232 2 C dxz
11 -0.834831 1 C px 43 -0.764550 2 C s
110 0.766891 4 C px 127 0.745135 5 H s
Vector 155 Occ=0.000000D+00 E= 3.939118D+00
MO Center= -6.1D-01, -9.1D-01, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.533503 2 C s 14 -3.752709 1 C s
109 -1.875940 4 C s 39 1.832318 2 C s
105 -1.318646 4 C s 80 -0.859145 3 Cl s
15 -0.833837 1 C px 177 -0.739597 10 H s
136 0.733375 6 H s 7 0.653194 1 C px
Vector 156 Occ=0.000000D+00 E= 3.960626D+00
MO Center= -1.1D-01, -1.9D+00, -3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.036951 4 C s 131 -0.990911 5 H pz
176 0.893697 10 H s 134 0.836901 5 H pz
11 -0.762801 1 C px 42 0.732052 2 C pz
64 -0.700531 3 Cl s 120 -0.674063 4 C dxy
108 -0.601837 4 C pz 14 0.565419 1 C s
Vector 157 Occ=0.000000D+00 E= 3.968468D+00
MO Center= 1.2D+00, -1.6D+00, 1.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.938402 2 C s 14 1.682419 1 C s
80 -1.439326 3 Cl s 109 -1.402771 4 C s
141 -1.009966 6 H pz 144 0.912462 6 H pz
115 0.677597 4 C dxz 121 -0.637187 4 C dxz
44 0.604963 2 C px 11 -0.509956 1 C px
Vector 158 Occ=0.000000D+00 E= 4.043790D+00
MO Center= -1.1D+00, -4.9D-01, -4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.812625 2 C s 14 2.665333 1 C s
105 1.830134 4 C s 39 -1.412378 2 C s
146 -1.100076 7 H s 11 -0.996816 1 C px
80 0.973358 3 Cl s 101 -0.908027 4 C s
126 0.894364 5 H s 7 -0.805657 1 C px
Vector 159 Occ=0.000000D+00 E= 4.057665D+00
MO Center= -1.1D+00, -4.6D-01, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.419157 4 C s 43 -1.146502 2 C s
146 0.989667 7 H s 120 -0.954228 4 C dxy
136 -0.922509 6 H s 46 -0.866360 2 C pz
64 0.808240 3 Cl s 54 -0.705103 2 C dxy
137 -0.675183 6 H s 14 -0.654989 1 C s
Vector 160 Occ=0.000000D+00 E= 4.085567D+00
MO Center= -2.4D-02, -8.1D-01, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.838384 2 C s 105 -2.778166 4 C s
107 -1.547113 4 C py 41 -1.482754 2 C py
14 1.374212 1 C s 35 -1.243865 2 C s
176 1.090125 10 H s 58 -0.975448 2 C dzz
42 0.958782 2 C pz 140 -0.828729 6 H py
Vector 161 Occ=0.000000D+00 E= 4.116135D+00
MO Center= -5.1D-01, -3.1D-01, -8.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.298136 6 H s 64 1.199693 3 Cl s
41 -1.118612 2 C py 119 -1.087345 4 C dxx
166 -0.990272 9 H s 40 -0.972553 2 C px
43 -0.957099 2 C s 42 -0.880030 2 C pz
14 0.817229 1 C s 102 -0.818478 4 C px
Vector 162 Occ=0.000000D+00 E= 4.130418D+00
MO Center= -1.3D+00, -1.6D-01, -9.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.427677 1 C pz 10 0.955285 1 C s
157 -0.785558 8 H s 154 -0.753510 7 H pz
182 -0.746764 10 H px 151 0.739809 7 H pz
40 0.690508 2 C px 179 0.609630 10 H px
105 -0.550500 4 C s 174 -0.544658 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.140241D+00
MO Center= -4.6D-01, -5.7D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.835918 2 C py 43 0.862159 2 C s
176 -0.849717 10 H s 109 -0.785881 4 C s
10 -0.768144 1 C s 40 -0.753291 2 C px
101 0.755660 4 C s 42 -0.723827 2 C pz
183 -0.716075 10 H py 180 0.670491 10 H py
Vector 164 Occ=0.000000D+00 E= 4.185152D+00
MO Center= -5.2D-01, -6.9D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.884121 1 C s 136 1.051069 6 H s
39 -1.031776 2 C s 126 0.889732 5 H s
12 -0.864255 1 C py 40 0.833115 2 C px
106 -0.827194 4 C px 157 -0.752748 8 H s
10 0.731724 1 C s 167 -0.717136 9 H s
Vector 165 Occ=0.000000D+00 E= 4.229087D+00
MO Center= -7.1D-01, -9.2D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.461657 2 C s 43 4.338361 2 C s
105 -3.746035 4 C s 80 -2.056749 3 Cl s
10 -1.712865 1 C s 109 -1.325463 4 C s
126 1.311596 5 H s 11 -1.204548 1 C px
103 1.140729 4 C py 12 1.053871 1 C py
Vector 166 Occ=0.000000D+00 E= 4.297194D+00
MO Center= -1.5D+00, -4.6D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.296459 1 C s 43 2.085839 2 C s
14 1.649085 1 C s 109 -1.454926 4 C s
64 -1.326684 3 Cl s 136 1.264591 6 H s
40 -1.208483 2 C px 156 -1.145044 8 H s
119 -1.114726 4 C dxx 7 -1.096587 1 C px
Vector 167 Occ=0.000000D+00 E= 4.527868D+00
MO Center= -2.0D-01, -8.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.798950 2 C s 64 2.158828 3 Cl s
14 2.018068 1 C s 80 -1.718244 3 Cl s
63 1.505195 3 Cl s 105 1.459017 4 C s
126 -1.350551 5 H s 136 -1.271169 6 H s
177 -1.098431 10 H s 119 1.047308 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.595271D+00
MO Center= 5.3D-01, 9.5D-01, 4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.078962 3 Cl s 63 6.773020 3 Cl s
90 -4.282982 3 Cl dxx 95 -4.238256 3 Cl dzz
93 -4.206960 3 Cl dyy 62 -3.657865 3 Cl s
87 -3.197338 3 Cl dyy 84 -3.179798 3 Cl dxx
89 -3.195672 3 Cl dzz 80 -2.999838 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.791282D+00
MO Center= -2.3D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.556357 2 C px 103 -1.240288 4 C py
7 1.230113 1 C px 40 1.101113 2 C px
109 -1.031730 4 C s 43 1.015569 2 C s
37 -0.937480 2 C py 6 0.932356 1 C s
24 0.862592 1 C dxx 122 -0.830172 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.909545D+00
MO Center= 8.1D-02, -9.8D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.700842 2 C s 14 -2.085346 1 C s
109 -1.780507 4 C s 103 -0.948987 4 C py
136 0.942564 6 H s 177 -0.901960 10 H s
101 -0.883346 4 C s 39 -0.851240 2 C s
127 0.836462 5 H s 53 0.819729 2 C dxx
Vector 171 Occ=0.000000D+00 E= 4.925064D+00
MO Center= 5.9D-01, -1.2D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.282976 2 C s 102 1.148835 4 C px
64 1.024192 3 Cl s 137 1.016463 6 H s
110 -0.991796 4 C px 80 -0.860295 3 Cl s
139 0.862060 6 H px 126 0.833014 5 H s
14 -0.801407 1 C s 101 -0.804269 4 C s
Vector 172 Occ=0.000000D+00 E= 5.022630D+00
MO Center= -1.7D+00, -5.0D-01, -6.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.313262 1 C py 43 -1.274611 2 C s
166 1.260579 9 H s 22 -1.150442 1 C dyz
80 0.946656 3 Cl s 9 0.902494 1 C pz
146 -0.843719 7 H s 19 -0.813389 1 C dxy
54 0.761721 2 C dxy 170 0.719104 9 H py
Vector 173 Occ=0.000000D+00 E= 5.048400D+00
MO Center= -1.7D+00, -9.4D-02, -2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.285629 2 C s 109 -2.611066 4 C s
39 -1.606606 2 C s 9 -1.249981 1 C pz
14 -1.116799 1 C s 55 -0.981427 2 C dxz
146 -0.981320 7 H s 156 0.965001 8 H s
8 0.960032 1 C py 161 -0.856102 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.677285D+00
MO Center= 4.4D-01, -1.3D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.286410 4 C s 105 5.562865 4 C s
43 -5.327079 2 C s 39 4.080426 2 C s
113 -2.917342 4 C dxx 116 -2.928745 4 C dyy
118 -2.906541 4 C dzz 35 2.499297 2 C s
14 2.452633 1 C s 119 -2.202753 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.782107D+00
MO Center= -4.8D-01, -4.2D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.419446 2 C s 35 4.497720 2 C s
6 4.172200 1 C s 105 -3.650509 4 C s
10 3.144564 1 C s 43 -2.876956 2 C s
47 -2.488504 2 C dxx 52 -2.458077 2 C dzz
50 -2.419378 2 C dyy 53 -2.327547 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.817415D+00
MO Center= -1.0D+00, -4.0D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.145967 1 C s 39 -5.291793 2 C s
6 5.056823 1 C s 105 2.776877 4 C s
35 -2.726687 2 C s 21 -2.643946 1 C dyy
23 -2.643398 1 C dzz 18 -2.578748 1 C dxx
27 -2.307065 1 C dyy 29 -2.315492 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440829D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.984853 3 Cl s 63 4.806062 3 Cl s
61 -3.154039 3 Cl s 84 -2.575356 3 Cl dxx
87 -2.578729 3 Cl dyy 89 -2.576714 3 Cl dzz
90 -1.993666 3 Cl dxx 95 -1.988538 3 Cl dzz
93 -1.975882 3 Cl dyy 80 -1.444571 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613472D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.866025 3 Cl pz 67 2.841569 3 Cl pz
73 -2.043288 3 Cl pz 43 1.614955 2 C s
68 -1.435996 3 Cl px 65 -1.423652 3 Cl px
69 -1.297052 3 Cl py 66 -1.285859 3 Cl py
76 1.122438 3 Cl pz 71 1.022322 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617784D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.834976 3 Cl px 65 2.811688 3 Cl px
71 -2.024534 3 Cl px 69 -1.906186 3 Cl py
66 -1.890666 3 Cl py 72 1.363320 3 Cl py
74 1.113655 3 Cl px 109 -0.844171 4 C s
75 -0.759764 3 Cl py 43 0.660215 2 C s
Vector 180 Occ=0.000000D+00 E= 2.730697D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.666369 3 Cl py 69 2.660253 3 Cl py
72 -2.084931 3 Cl py 67 1.916160 3 Cl pz
70 1.911583 3 Cl pz 43 -1.833283 2 C s
39 1.807766 2 C s 75 1.560921 3 Cl py
73 -1.500816 3 Cl pz 65 1.414525 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.462972D+01
MO Center= 5.0D-01, -1.4D+00, -1.2D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.215099 4 C s 101 5.753113 4 C s
43 -5.168665 2 C s 97 -4.237378 4 C s
39 3.303810 2 C s 14 2.679126 1 C s
118 -2.577674 4 C dzz 116 -2.553950 4 C dyy
113 -2.538461 4 C dxx 124 -2.510480 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.497746D+01
MO Center= -1.3D+00, -3.1D-01, -4.7D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.550196 1 C s 6 5.564196 1 C s
2 -4.190569 1 C s 39 3.833681 2 C s
18 -2.562875 1 C dxx 24 -2.565509 1 C dxx
21 -2.533685 1 C dyy 23 -2.539260 1 C dzz
27 -2.442363 1 C dyy 29 -2.387080 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537845D+01
MO Center= -2.0D-01, -3.9D-01, -4.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.550394 2 C s 10 -5.360616 1 C s
35 4.279962 2 C s 105 -4.087533 4 C s
31 -4.052914 2 C s 56 -3.054730 2 C dyy
53 -2.994006 2 C dxx 58 -3.004797 2 C dzz
52 -2.497468 2 C dzz 50 -2.471247 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214106D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978658 3 Cl s 61 -1.764228 3 Cl s
59 -1.555368 3 Cl s 64 1.145853 3 Cl s
63 1.091466 3 Cl s 62 0.779583 3 Cl s
84 -0.618355 3 Cl dxx 87 -0.619070 3 Cl dyy
89 -0.618593 3 Cl dzz 90 -0.452795 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026548D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061767D+01
MO Center= -4.3D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566572 2 C s 31 0.453170 2 C s
39 0.068839 2 C s 35 0.025965 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055908D+01
MO Center= 5.5D-01, -1.6D+00, -6.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566426 4 C s 97 0.452721 4 C s
105 0.055579 4 C s 101 0.033417 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054731D+01
MO Center= -1.6D+00, -2.8D-01, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566348 1 C s 2 0.453588 1 C s
10 0.053025 1 C s 6 0.030844 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797408D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615779 3 Cl s 61 0.498251 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025262 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521810D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.896701 3 Cl py 67 0.730805 3 Cl pz
65 0.441371 3 Cl px 69 0.243083 3 Cl py
70 0.198107 3 Cl pz 68 0.119650 3 Cl px
72 0.033586 3 Cl py 73 0.027323 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.515894D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.152217 3 Cl px 67 -0.370670 3 Cl pz
68 0.312202 3 Cl px 66 -0.264977 3 Cl py
70 -0.100434 3 Cl pz 69 -0.071797 3 Cl py
71 0.041551 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.515821D+00
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.928975 3 Cl pz 66 -0.812189 3 Cl py
70 0.251709 3 Cl pz 69 -0.220070 3 Cl py
65 0.112068 3 Cl px 73 0.033495 3 Cl pz
68 0.030365 3 Cl px 72 -0.029336 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.635422D-01
MO Center= 1.3D-01, 2.4D-01, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.452365 3 Cl s 35 0.314619 2 C s
62 -0.265065 3 Cl s 64 0.154093 3 Cl s
6 0.149314 1 C s 61 -0.137870 3 Cl s
31 -0.108363 2 C s 101 0.108105 4 C s
80 0.096225 3 Cl s 105 0.077400 4 C s
Vector 10 Occ=1.000000D+00 E=-8.498864D-01
MO Center= -2.8D-01, 1.1D-01, -7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.459694 3 Cl s 6 -0.283055 1 C s
62 -0.268942 3 Cl s 64 0.189111 3 Cl s
35 -0.187577 2 C s 61 -0.140055 3 Cl s
101 -0.128683 4 C s 2 0.100658 1 C s
10 -0.086160 1 C s 80 0.083301 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.711010D-01
MO Center= -3.5D-01, -8.2D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.317435 4 C s 6 0.296299 1 C s
105 -0.172933 4 C s 35 -0.136998 2 C s
97 0.118269 4 C s 63 0.111700 3 Cl s
10 0.108855 1 C s 2 -0.103715 1 C s
36 -0.095584 2 C px 37 0.079067 2 C py
Vector 12 Occ=1.000000D+00 E=-6.586812D-01
MO Center= 2.6D-02, -7.1D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297627 2 C s 101 -0.238900 4 C s
63 -0.155498 3 Cl s 105 -0.140240 4 C s
6 -0.133942 1 C s 39 0.118736 2 C s
176 0.116310 10 H s 64 -0.103518 3 Cl s
175 0.103245 10 H s 31 -0.095159 2 C s
Vector 13 Occ=1.000000D+00 E=-5.434626D-01
MO Center= -3.9D-01, -4.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.192280 2 C pz 9 0.146434 1 C pz
43 -0.142361 2 C s 42 0.134624 2 C pz
34 0.124761 2 C pz 176 -0.121229 10 H s
146 -0.112724 7 H s 136 -0.111666 6 H s
102 -0.103023 4 C px 5 0.100930 1 C pz
Vector 14 Occ=1.000000D+00 E=-5.326858D-01
MO Center= -7.6D-02, -6.6D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159350 3 Cl py 102 -0.153316 4 C px
136 -0.149071 6 H s 64 0.140762 3 Cl s
126 0.129372 5 H s 8 -0.121454 1 C py
98 -0.113161 4 C px 63 0.104516 3 Cl s
66 -0.104190 3 Cl py 135 -0.102775 6 H s
Vector 15 Occ=1.000000D+00 E=-5.075810D-01
MO Center= -5.1D-01, -7.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.170547 4 C py 126 -0.155541 5 H s
36 0.152342 2 C px 166 0.152084 9 H s
8 -0.149100 1 C py 74 0.146654 3 Cl px
7 -0.128025 1 C px 37 -0.121758 2 C py
99 0.122121 4 C py 125 -0.109868 5 H s
Vector 16 Occ=1.000000D+00 E=-4.521906D-01
MO Center= -7.0D-01, -5.1D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185018 1 C pz 156 0.182090 8 H s
36 0.167440 2 C px 7 -0.153714 1 C px
13 0.136314 1 C pz 40 0.134608 2 C px
155 0.133982 8 H s 76 -0.127775 3 Cl pz
5 0.126924 1 C pz 43 0.119290 2 C s
Vector 17 Occ=1.000000D+00 E=-4.404247D-01
MO Center= -7.5D-01, -3.6D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.200661 1 C py 146 0.197537 7 H s
12 0.158571 1 C py 145 0.146514 7 H s
37 -0.145538 2 C py 4 0.137741 1 C py
102 -0.134133 4 C px 136 -0.132985 6 H s
76 0.104176 3 Cl pz 103 0.101002 4 C py
Vector 18 Occ=1.000000D+00 E=-4.266353D-01
MO Center= -1.6D-01, -1.1D-03, -5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.284871 3 Cl py 76 0.206099 3 Cl pz
66 -0.182332 3 Cl py 64 0.145043 3 Cl s
78 0.137801 3 Cl py 166 -0.136344 9 H s
72 0.135635 3 Cl py 38 -0.133386 2 C pz
67 -0.132359 3 Cl pz 9 0.123405 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.601735D-01
MO Center= 4.6D-01, 8.4D-01, 4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.463230 3 Cl px 77 0.326097 3 Cl px
65 -0.284416 3 Cl px 75 -0.257844 3 Cl py
71 0.216463 3 Cl px 78 -0.184964 3 Cl py
66 0.158024 3 Cl py 72 -0.120190 3 Cl py
76 0.087569 3 Cl pz 138 0.085446 6 H s
Vector 20 Occ=1.000000D+00 E=-3.573193D-01
MO Center= 4.9D-01, 8.4D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.422303 3 Cl pz 79 0.296277 3 Cl pz
67 -0.258985 3 Cl pz 75 -0.241620 3 Cl py
74 -0.214964 3 Cl px 73 0.197270 3 Cl pz
78 -0.162353 3 Cl py 66 0.147818 3 Cl py
77 -0.148302 3 Cl px 176 0.139258 10 H s
Vector 21 Occ=0.000000D+00 E=-4.904529D-02
MO Center= 3.9D-01, -1.4D+00, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.057614 2 C s 80 -1.262976 3 Cl s
14 -0.804062 1 C s 46 0.612866 2 C pz
112 0.394949 4 C pz 108 0.368860 4 C pz
82 0.313455 3 Cl py 105 0.302331 4 C s
39 -0.300531 2 C s 45 0.291273 2 C py
Vector 22 Occ=0.000000D+00 E=-2.681705D-03
MO Center= -7.1D-01, -1.3D+00, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.848136 1 C s 43 -3.154494 2 C s
109 2.266063 4 C s 168 -1.436611 9 H s
178 -1.423920 10 H s 46 -1.101494 2 C pz
80 1.078227 3 Cl s 128 -1.015950 5 H s
44 0.814753 2 C px 148 -0.677161 7 H s
Vector 23 Occ=0.000000D+00 E= 1.908011D-02
MO Center= -2.2D-01, -1.2D+00, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.746983 2 C s 109 -2.530551 4 C s
148 -2.062411 7 H s 128 1.933826 5 H s
178 -1.759209 10 H s 138 1.693629 6 H s
80 -1.377616 3 Cl s 14 0.676485 1 C s
16 0.582111 1 C py 15 -0.471376 1 C px
Vector 24 Occ=0.000000D+00 E= 1.993667D-02
MO Center= -5.8D-01, -8.1D-01, -9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.264766 2 C s 14 5.999122 1 C s
178 2.974685 10 H s 138 1.940080 6 H s
168 -1.821154 9 H s 110 -1.181882 4 C px
128 -1.160606 5 H s 46 1.116003 2 C pz
148 -1.120455 7 H s 158 -0.983864 8 H s
Vector 25 Occ=0.000000D+00 E= 2.972489D-02
MO Center= -1.2D+00, -8.0D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.325681 2 C s 14 -2.749464 1 C s
138 2.700775 6 H s 158 2.540177 8 H s
128 -2.256714 5 H s 168 -2.088262 9 H s
148 1.855004 7 H s 109 -1.375000 4 C s
178 -1.357454 10 H s 110 -1.336681 4 C px
Vector 26 Occ=0.000000D+00 E= 3.998308D-02
MO Center= 1.7D-01, 4.4D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.036077 2 C s 109 -4.696288 4 C s
80 -4.218902 3 Cl s 14 -2.867030 1 C s
158 -2.019886 8 H s 138 1.938662 6 H s
46 1.733022 2 C pz 148 1.687889 7 H s
82 1.432350 3 Cl py 168 1.131187 9 H s
Vector 27 Occ=0.000000D+00 E= 5.003293D-02
MO Center= -6.6D-01, -2.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.598305 2 C s 109 -7.439009 4 C s
148 4.397251 7 H s 128 2.961260 5 H s
158 -2.922957 8 H s 45 -2.377002 2 C py
110 2.297187 4 C px 168 -2.131150 9 H s
14 -2.062442 1 C s 80 1.992974 3 Cl s
Vector 28 Occ=0.000000D+00 E= 5.104887D-02
MO Center= -2.1D-01, -9.8D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.240219 5 H s 138 -4.217461 6 H s
168 -4.025591 9 H s 14 3.218914 1 C s
43 -2.615091 2 C s 110 2.424069 4 C px
148 1.783827 7 H s 16 -1.492697 1 C py
178 1.367309 10 H s 158 1.178197 8 H s
Vector 29 Occ=0.000000D+00 E= 7.317782D-02
MO Center= -5.4D-01, -4.7D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.844131 2 C s 109 -10.208471 4 C s
14 -9.136342 1 C s 15 -3.880313 1 C px
46 3.574249 2 C pz 111 -3.351215 4 C py
178 3.161527 10 H s 45 -3.023359 2 C py
168 -2.412321 9 H s 158 2.221843 8 H s
Vector 30 Occ=0.000000D+00 E= 8.405837D-02
MO Center= -1.7D-01, -4.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.055246 2 C s 14 -3.668103 1 C s
45 -3.589406 2 C py 109 -2.851809 4 C s
111 -2.270906 4 C py 16 2.076597 1 C py
128 -2.078786 5 H s 158 1.678321 8 H s
80 1.576152 3 Cl s 17 -1.258892 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.808981D-02
MO Center= 7.0D-02, -7.3D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.966511 2 C s 109 -8.801496 4 C s
14 -5.074059 1 C s 80 -3.423264 3 Cl s
46 2.505037 2 C pz 111 -2.498475 4 C py
158 2.270769 8 H s 17 -1.944140 1 C pz
178 1.726780 10 H s 112 1.436262 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.075319D-01
MO Center= -4.9D-01, -4.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.261674 2 C s 109 -14.125013 4 C s
14 -14.004214 1 C s 44 -4.576756 2 C px
45 -4.539905 2 C py 15 -4.280088 1 C px
128 4.261938 5 H s 110 2.973801 4 C px
16 2.542272 1 C py 168 2.324428 9 H s
Vector 33 Occ=0.000000D+00 E= 1.115623D-01
MO Center= 1.2D-02, -8.8D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.696782 2 C s 80 -4.775579 3 Cl s
46 2.994011 2 C pz 44 2.784027 2 C px
138 -2.781921 6 H s 158 -2.712449 8 H s
111 -2.352188 4 C py 128 -2.291863 5 H s
168 2.293509 9 H s 82 1.742435 3 Cl py
Vector 34 Occ=0.000000D+00 E= 1.156969D-01
MO Center= -1.9D-01, 2.1D-03, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.490409 4 C s 14 -12.663310 1 C s
44 -8.214253 2 C px 15 -5.872876 1 C px
111 4.447514 4 C py 45 4.372080 2 C py
168 -3.559623 9 H s 128 2.222553 5 H s
43 1.795434 2 C s 110 -1.725900 4 C px
Vector 35 Occ=0.000000D+00 E= 1.198117D-01
MO Center= 4.5D-01, 5.7D-02, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.604388 4 C s 14 9.650152 1 C s
43 -8.132642 2 C s 44 6.988934 2 C px
45 -3.805637 2 C py 80 2.851083 3 Cl s
15 2.638414 1 C px 110 -1.803797 4 C px
39 1.667470 2 C s 82 -1.674698 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.266640D-01
MO Center= 6.2D-02, 4.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.121928 1 C s 109 -14.662597 4 C s
44 6.409298 2 C px 46 6.330298 2 C pz
45 -5.175443 2 C py 111 -4.352030 4 C py
15 4.227242 1 C px 17 -3.660558 1 C pz
158 3.314528 8 H s 16 2.983069 1 C py
Vector 37 Occ=0.000000D+00 E= 1.308243D-01
MO Center= -2.6D-02, -6.4D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.832506 2 C s 80 -11.042199 3 Cl s
46 6.175603 2 C pz 45 5.316372 2 C py
109 -3.822832 4 C s 14 -2.991490 1 C s
83 2.708685 3 Cl pz 17 -2.450119 1 C pz
44 2.182140 2 C px 128 1.737204 5 H s
Vector 38 Occ=0.000000D+00 E= 1.361890D-01
MO Center= -7.8D-01, -3.7D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.761213 1 C s 44 6.994296 2 C px
109 -5.511460 4 C s 178 -4.888942 10 H s
46 -4.287453 2 C pz 111 -3.160282 4 C py
148 -2.167978 7 H s 158 -2.101090 8 H s
168 -1.960709 9 H s 43 1.858638 2 C s
Vector 39 Occ=0.000000D+00 E= 1.493779D-01
MO Center= -4.7D-01, -1.3D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.732028 1 C s 43 -8.339119 2 C s
109 -7.322429 4 C s 178 5.919828 10 H s
46 4.532341 2 C pz 168 -3.875169 9 H s
44 3.652433 2 C px 158 -3.221589 8 H s
80 -2.206708 3 Cl s 16 -2.186114 1 C py
Vector 40 Occ=0.000000D+00 E= 1.522006D-01
MO Center= -4.8D-01, 3.3D-01, -1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.605947 2 C s 109 -14.034816 4 C s
80 -4.784494 3 Cl s 178 -3.734887 10 H s
14 -3.640210 1 C s 44 3.588120 2 C px
148 3.512403 7 H s 168 -3.042862 9 H s
158 2.989584 8 H s 128 2.805519 5 H s
Vector 41 Occ=0.000000D+00 E= 1.581628D-01
MO Center= 6.1D-01, -7.7D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.447784 1 C s 43 -12.232801 2 C s
138 -8.762030 6 H s 110 7.614794 4 C px
15 7.013653 1 C px 148 5.475886 7 H s
17 3.957280 1 C pz 46 -3.744601 2 C pz
16 -3.579161 1 C py 80 2.962881 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.637634D-01
MO Center= 2.3D-01, -8.5D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.874907 2 C s 109 -14.417900 4 C s
14 -14.184258 1 C s 111 -8.755953 4 C py
128 -8.622132 5 H s 138 6.673873 6 H s
80 -5.151141 3 Cl s 110 -4.574325 4 C px
148 3.761408 7 H s 168 3.156406 9 H s
Vector 43 Occ=0.000000D+00 E= 1.810033D-01
MO Center= -5.4D-01, -1.5D+00, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.833654 2 C s 109 -18.998021 4 C s
80 -9.010426 3 Cl s 110 6.418450 4 C px
128 5.883177 5 H s 14 -5.844812 1 C s
158 -5.445934 8 H s 148 4.017139 7 H s
17 3.751826 1 C pz 46 2.805270 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.855149D-01
MO Center= -8.7D-01, -2.1D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.375778 2 C s 109 -20.673933 4 C s
14 -12.275581 1 C s 45 -7.748088 2 C py
80 7.347619 3 Cl s 168 -6.819639 9 H s
110 5.431397 4 C px 148 4.934257 7 H s
16 -4.366532 1 C py 44 -3.822846 2 C px
Vector 45 Occ=0.000000D+00 E= 2.137621D-01
MO Center= -1.1D+00, -1.1D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.240215 2 C s 14 -9.993396 1 C s
109 -7.355737 4 C s 80 -4.795546 3 Cl s
105 -3.593026 4 C s 15 -3.563527 1 C px
44 -2.597403 2 C px 158 -2.420280 8 H s
127 2.395498 5 H s 168 2.118899 9 H s
Vector 46 Occ=0.000000D+00 E= 2.244919D-01
MO Center= -6.0D-01, -2.9D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.496773 2 C s 109 -26.781431 4 C s
14 -25.768667 1 C s 80 -10.458737 3 Cl s
46 9.506719 2 C pz 44 -6.187270 2 C px
15 -5.542385 1 C px 45 -5.440131 2 C py
110 4.399634 4 C px 178 4.308261 10 H s
Vector 47 Occ=0.000000D+00 E= 2.424894D-01
MO Center= -3.9D-01, -1.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.047106 3 Cl s 109 -10.345803 4 C s
43 -8.912831 2 C s 45 -7.967654 2 C py
14 7.018934 1 C s 46 -4.287817 2 C pz
111 -4.175296 4 C py 105 3.778253 4 C s
82 -3.740816 3 Cl py 16 -3.207053 1 C py
Vector 48 Occ=0.000000D+00 E= 2.582167D-01
MO Center= -1.9D-01, -4.3D-01, -4.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.971264 2 C s 14 -8.837520 1 C s
80 -6.836819 3 Cl s 177 -3.833365 10 H s
110 3.665173 4 C px 138 -2.874848 6 H s
44 -2.637775 2 C px 15 -2.582587 1 C px
39 -2.521609 2 C s 105 2.163968 4 C s
Vector 49 Occ=0.000000D+00 E= 2.747856D-01
MO Center= 1.1D-01, -6.8D-01, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.652758 2 C s 14 -14.928778 1 C s
109 -8.506699 4 C s 80 -6.079937 3 Cl s
110 -5.312460 4 C px 10 -4.722362 1 C s
44 4.669106 2 C px 111 -4.608638 4 C py
177 -3.944866 10 H s 138 3.882366 6 H s
Vector 50 Occ=0.000000D+00 E= 3.004410D-01
MO Center= -8.0D-01, -4.7D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.798680 1 C s 109 -8.789898 4 C s
39 -7.113840 2 C s 10 6.114017 1 C s
157 -4.585273 8 H s 105 3.850623 4 C s
44 3.717019 2 C px 46 3.701519 2 C pz
45 -3.539901 2 C py 167 -3.547468 9 H s
Vector 51 Occ=0.000000D+00 E= 3.130602D-01
MO Center= -3.5D-01, -8.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.177392 4 C s 14 6.934471 1 C s
110 -6.312093 4 C px 10 5.743474 1 C s
45 4.836743 2 C py 127 -4.086295 5 H s
138 3.941485 6 H s 147 -3.563673 7 H s
43 -3.391392 2 C s 137 3.189077 6 H s
Vector 52 Occ=0.000000D+00 E= 3.339070D-01
MO Center= -2.2D-01, -4.8D-01, -7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.447635 2 C s 109 -27.496052 4 C s
80 -15.577411 3 Cl s 177 -6.520971 10 H s
14 -6.402866 1 C s 39 6.102000 2 C s
110 6.089279 4 C px 46 4.130263 2 C pz
105 -4.129504 4 C s 178 -3.987588 10 H s
Vector 53 Occ=0.000000D+00 E= 4.135266D-01
MO Center= -6.8D-01, 1.7D-02, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.551799 1 C s 105 -5.764799 4 C s
6 -2.681441 1 C s 167 -2.595745 9 H s
43 -2.403007 2 C s 109 2.333086 4 C s
39 2.204129 2 C s 16 -1.948470 1 C py
101 1.656963 4 C s 168 -1.614080 9 H s
Vector 54 Occ=0.000000D+00 E= 4.257799D-01
MO Center= -1.6D-01, 5.4D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.187619 2 C s 14 -8.837638 1 C s
109 -7.702258 4 C s 64 3.811095 3 Cl s
80 -3.671397 3 Cl s 39 -3.474950 2 C s
10 -2.956850 1 C s 105 -2.168786 4 C s
82 1.849675 3 Cl py 157 1.691432 8 H s
Vector 55 Occ=0.000000D+00 E= 4.359180D-01
MO Center= 3.8D-02, -1.8D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.779938 2 C s 109 -11.391570 4 C s
105 -8.956954 4 C s 14 -6.936114 1 C s
46 4.946116 2 C pz 80 -4.878630 3 Cl s
45 -4.092683 2 C py 110 3.362387 4 C px
101 3.267540 4 C s 44 -2.955511 2 C px
Vector 56 Occ=0.000000D+00 E= 4.406539D-01
MO Center= -2.0D-01, -4.2D-01, 2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.128109 4 C s 111 -4.954919 4 C py
14 4.764198 1 C s 128 -4.721794 5 H s
44 4.157616 2 C px 110 -3.755828 4 C px
10 -3.655185 1 C s 138 3.015142 6 H s
127 -2.474675 5 H s 137 2.383847 6 H s
Vector 57 Occ=0.000000D+00 E= 4.736669D-01
MO Center= -1.9D-01, 3.3D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.887991 4 C s 10 3.772364 1 C s
14 3.206588 1 C s 46 -2.801514 2 C pz
105 -2.724965 4 C s 158 -2.349613 8 H s
17 2.118677 1 C pz 43 1.827643 2 C s
177 -1.745412 10 H s 147 -1.670187 7 H s
Vector 58 Occ=0.000000D+00 E= 4.863122D-01
MO Center= 4.1D-01, -1.5D-01, 9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.499393 2 C s 14 -11.736729 1 C s
105 -8.859778 4 C s 39 5.996890 2 C s
80 -6.002347 3 Cl s 10 -4.718032 1 C s
109 3.890461 4 C s 44 -3.627577 2 C px
101 2.764856 4 C s 15 -2.035589 1 C px
Vector 59 Occ=0.000000D+00 E= 4.913554D-01
MO Center= 1.4D-01, 7.6D-02, 9.2D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.922420 4 C s 43 15.622291 2 C s
45 -3.775868 2 C py 14 -3.085009 1 C s
80 -2.891924 3 Cl s 10 -2.732055 1 C s
46 2.329969 2 C pz 105 2.008469 4 C s
128 1.843712 5 H s 78 1.760384 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.004241D-01
MO Center= 2.4D-01, -5.9D-02, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.024473 4 C s 109 -3.811316 4 C s
39 3.461836 2 C s 138 3.219294 6 H s
10 -3.074736 1 C s 110 -1.994008 4 C px
14 -1.980407 1 C s 46 -1.851913 2 C pz
101 -1.670133 4 C s 137 1.545848 6 H s
Vector 61 Occ=0.000000D+00 E= 5.109761D-01
MO Center= 5.3D-02, -5.3D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.313072 2 C s 43 -11.274771 2 C s
14 10.102998 1 C s 10 -9.674337 1 C s
109 5.547818 4 C s 46 -4.822650 2 C pz
105 -4.735685 4 C s 35 -3.846799 2 C s
44 3.014605 2 C px 6 2.618713 1 C s
Vector 62 Occ=0.000000D+00 E= 5.161908D-01
MO Center= -5.5D-01, 1.8D-01, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.952423 1 C s 14 -7.862345 1 C s
109 5.502625 4 C s 46 -3.449232 2 C pz
44 -3.223205 2 C px 40 2.712591 2 C px
17 2.528619 1 C pz 6 -2.450790 1 C s
168 2.170671 9 H s 39 -1.525670 2 C s
Vector 63 Occ=0.000000D+00 E= 5.342118D-01
MO Center= 2.2D-01, -2.7D-01, 9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.320193 2 C s 43 -5.002058 2 C s
41 -2.557250 2 C py 44 -2.447228 2 C px
128 2.230443 5 H s 178 2.020094 10 H s
80 1.911499 3 Cl s 110 1.920309 4 C px
107 -1.823790 4 C py 16 -1.672477 1 C py
Vector 64 Occ=0.000000D+00 E= 5.555190D-01
MO Center= -7.5D-02, -7.2D-02, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.794116 2 C s 14 -8.035904 1 C s
39 -5.862698 2 C s 105 -5.225895 4 C s
64 -3.320449 3 Cl s 109 -2.744951 4 C s
158 2.158976 8 H s 15 -1.980050 1 C px
148 -1.891005 7 H s 35 1.834509 2 C s
Vector 65 Occ=0.000000D+00 E= 5.601528D-01
MO Center= 1.8D-01, -8.5D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.010487 2 C s 105 -9.084220 4 C s
39 8.615632 2 C s 14 -7.425245 1 C s
80 -7.045403 3 Cl s 109 -4.170753 4 C s
10 -3.736675 1 C s 177 -3.303095 10 H s
101 2.794373 4 C s 15 -2.702900 1 C px
Vector 66 Occ=0.000000D+00 E= 5.728146D-01
MO Center= -6.7D-01, -2.9D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.622581 1 C s 43 -7.947280 2 C s
109 5.643401 4 C s 14 5.305491 1 C s
80 -4.290781 3 Cl s 64 4.263890 3 Cl s
110 -3.341359 4 C px 6 -3.210737 1 C s
44 3.001877 2 C px 39 2.297389 2 C s
Vector 67 Occ=0.000000D+00 E= 5.810792D-01
MO Center= -4.6D-01, -8.0D-01, -5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.119524 2 C s 39 6.637446 2 C s
10 -6.318191 1 C s 109 -5.597989 4 C s
80 -3.404915 3 Cl s 46 2.329426 2 C pz
14 -2.280421 1 C s 148 -1.940133 7 H s
178 1.831531 10 H s 6 1.802485 1 C s
Vector 68 Occ=0.000000D+00 E= 5.875718D-01
MO Center= -9.2D-01, -4.3D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.817761 2 C s 105 -4.509749 4 C s
10 -4.365687 1 C s 177 -2.755267 10 H s
12 -2.538990 1 C py 109 2.461867 4 C s
157 2.158556 8 H s 35 -2.116039 2 C s
147 2.059524 7 H s 168 2.003025 9 H s
Vector 69 Occ=0.000000D+00 E= 6.013512D-01
MO Center= -8.3D-01, -6.6D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.789493 2 C s 109 -7.780639 4 C s
39 4.581251 2 C s 105 -3.774028 4 C s
11 -3.674202 1 C px 14 -3.060591 1 C s
111 -2.749623 4 C py 64 -2.616511 3 Cl s
40 -2.555947 2 C px 80 -2.510414 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.056189D-01
MO Center= -3.1D-01, -5.2D-01, -9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.133551 2 C s 10 5.025798 1 C s
105 -3.940520 4 C s 39 -3.668079 2 C s
14 -3.012733 1 C s 44 -3.016501 2 C px
109 -2.903461 4 C s 157 -2.567058 8 H s
178 2.209867 10 H s 46 2.055558 2 C pz
Vector 71 Occ=0.000000D+00 E= 6.128942D-01
MO Center= -4.4D-01, -7.4D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.295700 2 C s 43 5.116102 2 C s
105 -4.575884 4 C s 14 -4.319811 1 C s
80 -3.484378 3 Cl s 177 -3.454547 10 H s
10 -3.433154 1 C s 35 -2.919896 2 C s
167 2.532255 9 H s 109 2.436285 4 C s
Vector 72 Occ=0.000000D+00 E= 6.233344D-01
MO Center= 1.7D-01, -2.9D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.396055 3 Cl s 10 -4.406354 1 C s
43 -3.686651 2 C s 80 -3.234934 3 Cl s
109 2.397601 4 C s 14 2.007292 1 C s
63 -1.971395 3 Cl s 39 -1.893593 2 C s
147 1.880744 7 H s 106 -1.850501 4 C px
Vector 73 Occ=0.000000D+00 E= 6.352319D-01
MO Center= 8.6D-02, -3.4D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.530597 2 C s 109 -10.050994 4 C s
64 -7.699880 3 Cl s 39 5.872788 2 C s
14 -5.552767 1 C s 177 -3.937768 10 H s
63 2.734491 3 Cl s 80 2.600944 3 Cl s
107 -2.325164 4 C py 45 -2.027217 2 C py
Vector 74 Occ=0.000000D+00 E= 6.532685D-01
MO Center= 1.6D-01, -1.4D+00, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.587801 2 C s 109 -10.804244 4 C s
39 7.049385 2 C s 110 5.393164 4 C px
137 -4.525072 6 H s 127 4.367641 5 H s
106 4.005125 4 C px 14 -3.441996 1 C s
45 -2.896016 2 C py 64 -2.858846 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.760947D-01
MO Center= -4.6D-02, -6.7D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.373902 1 C s 105 8.459109 4 C s
109 -7.687092 4 C s 39 -6.956890 2 C s
43 -6.506222 2 C s 80 6.229490 3 Cl s
64 -4.415738 3 Cl s 45 -4.221830 2 C py
41 4.040277 2 C py 107 3.539652 4 C py
Vector 76 Occ=0.000000D+00 E= 6.952582D-01
MO Center= -8.0D-01, -4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.199752 1 C s 39 9.185820 2 C s
105 -7.437308 4 C s 10 5.228131 1 C s
80 -5.238329 3 Cl s 157 -4.761038 8 H s
147 -4.034068 7 H s 167 -3.006230 9 H s
41 -2.876696 2 C py 107 -2.869471 4 C py
Vector 77 Occ=0.000000D+00 E= 7.315777D-01
MO Center= -3.0D-01, -3.9D-01, -2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.059481 2 C s 39 -16.008938 2 C s
109 -15.585010 4 C s 10 8.956842 1 C s
80 -8.581155 3 Cl s 14 -8.318472 1 C s
35 4.868844 2 C s 177 -3.716208 10 H s
46 3.230849 2 C pz 105 3.188215 4 C s
Vector 78 Occ=0.000000D+00 E= 7.407109D-01
MO Center= 1.6D-03, -3.0D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.398700 1 C s 43 -7.274042 2 C s
80 4.837932 3 Cl s 64 -4.614406 3 Cl s
109 4.454839 4 C s 40 3.707231 2 C px
14 -3.658437 1 C s 105 -2.862989 4 C s
11 2.572805 1 C px 110 -2.240203 4 C px
Vector 79 Occ=0.000000D+00 E= 7.798605D-01
MO Center= -1.2D-04, -1.9D-01, -8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.777963 2 C s 105 -3.234506 4 C s
107 -2.590676 4 C py 109 2.113570 4 C s
40 2.093810 2 C px 12 2.053815 1 C py
106 -2.045307 4 C px 126 -1.703604 5 H s
111 1.621208 4 C py 128 1.605551 5 H s
Vector 80 Occ=0.000000D+00 E= 8.083376D-01
MO Center= -4.0D-01, 9.9D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.491348 2 C s 14 -11.551990 1 C s
39 -10.932308 2 C s 10 8.636639 1 C s
80 -3.939749 3 Cl s 11 2.918058 1 C px
35 2.808524 2 C s 64 2.539041 3 Cl s
15 -2.485551 1 C px 6 -2.281411 1 C s
Vector 81 Occ=0.000000D+00 E= 8.526520D-01
MO Center= -2.9D-01, -6.1D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.857866 2 C s 109 -7.493736 4 C s
39 -5.093670 2 C s 64 3.730820 3 Cl s
80 -3.295712 3 Cl s 14 -3.275362 1 C s
105 3.117414 4 C s 10 -1.969869 1 C s
42 -1.880695 2 C pz 40 -1.714998 2 C px
Vector 82 Occ=0.000000D+00 E= 8.826336D-01
MO Center= -8.1D-02, -1.3D-01, 6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.862458 2 C s 64 7.028067 3 Cl s
39 -6.270377 2 C s 80 -3.520676 3 Cl s
109 -3.090082 4 C s 63 -2.575040 3 Cl s
14 -2.147746 1 C s 35 1.768285 2 C s
106 -1.590590 4 C px 90 -1.556336 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.078365D-01
MO Center= -1.9D-01, -5.3D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.931019 2 C s 64 -3.444866 3 Cl s
109 -2.990637 4 C s 41 1.947660 2 C py
110 1.794943 4 C px 105 1.785244 4 C s
42 -1.355980 2 C pz 106 -1.294729 4 C px
63 1.264187 3 Cl s 176 -1.199257 10 H s
Vector 84 Occ=0.000000D+00 E= 9.386765D-01
MO Center= -1.7D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.419272 2 C s 109 -2.488942 4 C s
40 -2.433194 2 C px 106 2.067825 4 C px
80 -1.789078 3 Cl s 107 1.578018 4 C py
136 -1.423192 6 H s 10 -1.207153 1 C s
46 1.175295 2 C pz 14 -1.109302 1 C s
Vector 85 Occ=0.000000D+00 E= 9.822453D-01
MO Center= -1.1D-01, -9.3D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.732917 2 C s 10 -3.161303 1 C s
109 -2.586892 4 C s 64 -2.554645 3 Cl s
14 1.632763 1 C s 41 -1.253505 2 C py
58 -1.123685 2 C dzz 11 -1.081201 1 C px
101 -1.070040 4 C s 40 -1.038965 2 C px
Vector 86 Occ=0.000000D+00 E= 1.000982D+00
MO Center= -3.1D-01, -9.2D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.132298 2 C s 109 -3.484023 4 C s
40 -1.928133 2 C px 39 1.851801 2 C s
80 -1.832747 3 Cl s 42 1.587595 2 C pz
11 -1.546289 1 C px 46 1.495607 2 C pz
111 -1.306353 4 C py 10 -1.292111 1 C s
Vector 87 Occ=0.000000D+00 E= 1.044551D+00
MO Center= -3.2D-01, -4.3D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.396707 1 C s 43 -2.693031 2 C s
64 -2.695385 3 Cl s 6 -2.257152 1 C s
39 -2.147189 2 C s 105 1.673602 4 C s
109 1.499337 4 C s 29 -1.359996 1 C dzz
27 -1.328415 1 C dyy 40 -1.328009 2 C px
Vector 88 Occ=0.000000D+00 E= 1.058551D+00
MO Center= -9.1D-02, -7.7D-01, -7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.385799 2 C s 64 -4.961024 3 Cl s
42 4.773430 2 C pz 35 -2.286725 2 C s
13 -1.934429 1 C pz 107 -1.899414 4 C py
176 1.818557 10 H s 10 -1.699823 1 C s
128 1.570810 5 H s 105 -1.548479 4 C s
Vector 89 Occ=0.000000D+00 E= 1.096340D+00
MO Center= -7.5D-01, -3.1D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.133072 2 C s 105 -5.210684 4 C s
109 -4.725324 4 C s 14 -3.664988 1 C s
46 2.749621 2 C pz 80 -2.653407 3 Cl s
101 1.863808 4 C s 12 -1.832159 1 C py
13 1.582419 1 C pz 39 1.415577 2 C s
Vector 90 Occ=0.000000D+00 E= 1.126676D+00
MO Center= -4.0D-01, -8.8D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.357453 1 C s 64 3.712596 3 Cl s
43 -2.924381 2 C s 40 -2.285083 2 C px
44 1.984627 2 C px 39 -1.618887 2 C s
80 -1.480939 3 Cl s 13 1.266941 1 C pz
109 -1.271021 4 C s 63 -1.256660 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.152487D+00
MO Center= -4.3D-01, -5.2D-01, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.781182 2 C s 41 5.146447 2 C py
109 -4.331112 4 C s 42 -3.405505 2 C pz
105 3.337251 4 C s 64 -2.707089 3 Cl s
12 -2.506865 1 C py 39 -2.275289 2 C s
13 1.833653 1 C pz 45 -1.731470 2 C py
Vector 92 Occ=0.000000D+00 E= 1.169375D+00
MO Center= -7.3D-01, -6.4D-01, -3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.181292 4 C s 13 3.359907 1 C pz
101 -2.971881 4 C s 119 -2.277041 4 C dxx
39 -2.066460 2 C s 42 -1.917998 2 C pz
41 -1.880878 2 C py 124 -1.889248 4 C dzz
156 -1.846381 8 H s 12 1.672530 1 C py
Vector 93 Occ=0.000000D+00 E= 1.192073D+00
MO Center= -9.9D-01, -3.4D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.407050 2 C s 39 8.063132 2 C s
10 -6.810076 1 C s 105 -5.711782 4 C s
109 -4.273951 4 C s 14 -4.200850 1 C s
64 -3.730092 3 Cl s 80 -2.992521 3 Cl s
6 2.847257 1 C s 46 2.764275 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.226269D+00
MO Center= -6.6D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.020250 1 C s 105 -2.868519 4 C s
41 -2.497497 2 C py 109 2.184419 4 C s
12 2.083141 1 C py 14 1.796809 1 C s
43 -1.709227 2 C s 6 -1.695419 1 C s
29 -1.591307 1 C dzz 11 1.509502 1 C px
Vector 95 Occ=0.000000D+00 E= 1.251550D+00
MO Center= -3.1D-01, -7.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.306429 2 C s 105 -9.639505 4 C s
14 -5.477454 1 C s 10 4.946079 1 C s
101 4.725400 4 C s 109 -4.663142 4 C s
124 3.374835 4 C dzz 119 3.001857 4 C dxx
122 2.706160 4 C dyy 64 -2.256023 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.259092D+00
MO Center= -1.6D-01, -7.9D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.589921 1 C s 107 2.287646 4 C py
64 -2.139630 3 Cl s 176 1.970156 10 H s
42 1.663158 2 C pz 105 1.636356 4 C s
46 -1.539898 2 C pz 43 -1.374485 2 C s
58 -1.321863 2 C dzz 35 -1.254861 2 C s
Vector 97 Occ=0.000000D+00 E= 1.294464D+00
MO Center= -6.9D-01, -7.0D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.520735 2 C s 10 -9.853153 1 C s
109 -7.205910 4 C s 14 -5.249349 1 C s
39 4.951637 2 C s 105 -4.209338 4 C s
11 -3.828718 1 C px 80 -3.800000 3 Cl s
6 2.780600 1 C s 27 2.782608 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.305132D+00
MO Center= -3.9D-01, -6.3D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.774285 2 C s 39 -5.906572 2 C s
109 -5.815194 4 C s 10 -4.708619 1 C s
105 3.916811 4 C s 40 -3.138361 2 C px
11 -3.006067 1 C px 14 -2.672172 1 C s
35 2.676356 2 C s 110 2.586002 4 C px
Vector 99 Occ=0.000000D+00 E= 1.325375D+00
MO Center= -6.1D-01, -6.9D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.636527 4 C s 39 -7.584554 2 C s
109 -6.535454 4 C s 41 4.336404 2 C py
10 -3.076498 1 C s 107 2.700616 4 C py
45 -2.576144 2 C py 106 -2.345435 4 C px
43 1.791395 2 C s 137 1.666800 6 H s
Vector 100 Occ=0.000000D+00 E= 1.357364D+00
MO Center= -6.5D-01, -4.3D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -5.324755 2 C px 39 5.148899 2 C s
6 -2.900592 1 C s 24 -2.731682 1 C dxx
44 2.400796 2 C px 58 -2.182921 2 C dzz
14 1.989908 1 C s 27 -1.906509 1 C dyy
176 1.716309 10 H s 35 -1.549587 2 C s
Vector 101 Occ=0.000000D+00 E= 1.380529D+00
MO Center= -5.6D-01, -4.3D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.581708 2 C s 43 -5.110730 2 C s
119 -2.695150 4 C dxx 146 2.254884 7 H s
136 2.225837 6 H s 6 -2.207809 1 C s
24 -2.186513 1 C dxx 64 -2.175224 3 Cl s
27 -2.010149 1 C dyy 58 -1.993670 2 C dzz
Vector 102 Occ=0.000000D+00 E= 1.402531D+00
MO Center= -4.6D-01, -6.2D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -2.588748 1 C s 10 2.533652 1 C s
35 2.196774 2 C s 53 2.053750 2 C dxx
11 -1.847338 1 C px 123 1.760006 4 C dyz
40 1.721439 2 C px 106 -1.611545 4 C px
39 -1.584875 2 C s 101 -1.418957 4 C s
Vector 103 Occ=0.000000D+00 E= 1.433373D+00
MO Center= -3.4D-01, -1.0D+00, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.241828 2 C s 10 5.949214 1 C s
101 -3.126538 4 C s 122 -2.817123 4 C dyy
105 2.787625 4 C s 109 -2.484251 4 C s
43 -2.385766 2 C s 56 2.376094 2 C dyy
120 2.343898 4 C dxy 80 2.182306 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.460004D+00
MO Center= -3.3D-01, -5.2D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.222965 2 C s 105 -3.031459 4 C s
43 2.350288 2 C s 57 2.130322 2 C dyz
6 -1.826788 1 C s 56 -1.727570 2 C dyy
24 -1.650520 1 C dxx 35 -1.612068 2 C s
177 -1.500467 10 H s 147 1.458362 7 H s
Vector 105 Occ=0.000000D+00 E= 1.474443D+00
MO Center= -5.9D-01, -4.0D-01, -7.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.643329 2 C s 10 -7.661962 1 C s
39 5.975861 2 C s 109 -4.833994 4 C s
29 4.100832 1 C dzz 6 3.682834 1 C s
14 -3.261664 1 C s 177 -3.008541 10 H s
80 -2.865358 3 Cl s 24 2.712217 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.488292D+00
MO Center= -1.1D+00, -5.1D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.903076 1 C s 156 -3.843551 8 H s
13 2.896298 1 C pz 43 -2.764348 2 C s
176 2.428317 10 H s 157 -2.409626 8 H s
164 2.185718 8 H pz 10 -2.112880 1 C s
29 1.943805 1 C dzz 9 1.898660 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.512298D+00
MO Center= -1.2D-01, -9.4D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.330906 2 C s 43 -8.572206 2 C s
10 -8.170966 1 C s 35 -4.209875 2 C s
6 3.787196 1 C s 14 3.425783 1 C s
58 -3.397263 2 C dzz 56 -3.314372 2 C dyy
126 3.080752 5 H s 120 -2.899560 4 C dxy
Vector 108 Occ=0.000000D+00 E= 1.525321D+00
MO Center= -5.8D-01, -8.0D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.002802 1 C s 10 -5.242813 1 C s
43 -5.217324 2 C s 39 -4.194303 2 C s
105 4.118326 4 C s 166 -3.779849 9 H s
6 3.125837 1 C s 27 2.498459 1 C dyy
29 2.301338 1 C dzz 12 -2.084119 1 C py
Vector 109 Occ=0.000000D+00 E= 1.544776D+00
MO Center= -3.0D-01, -8.9D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.868269 1 C s 166 3.067448 9 H s
39 -2.988098 2 C s 25 -2.560583 1 C dxy
105 2.432362 4 C s 26 -2.061378 1 C dxz
6 -1.976799 1 C s 27 -1.985304 1 C dyy
107 -1.985048 4 C py 54 -1.852958 2 C dxy
Vector 110 Occ=0.000000D+00 E= 1.562531D+00
MO Center= 2.3D-01, -7.6D-01, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.981957 4 C s 43 8.181202 2 C s
109 -8.131523 4 C s 122 -4.440764 4 C dyy
39 -3.491328 2 C s 35 3.227034 2 C s
176 -3.058053 10 H s 10 3.023783 1 C s
58 2.958361 2 C dzz 126 2.729779 5 H s
Vector 111 Occ=0.000000D+00 E= 1.600929D+00
MO Center= -4.3D-01, -6.1D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.242741 2 C s 109 -7.388468 4 C s
39 -4.816670 2 C s 14 -4.395750 1 C s
80 -4.246605 3 Cl s 35 3.882102 2 C s
176 -3.747078 10 H s 10 3.661574 1 C s
105 -3.454976 4 C s 58 3.060195 2 C dzz
Vector 112 Occ=0.000000D+00 E= 1.618579D+00
MO Center= -4.3D-01, -6.2D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.423329 2 C s 10 -7.953156 1 C s
43 -5.603300 2 C s 56 -3.398485 2 C dyy
109 3.385448 4 C s 35 -3.191868 2 C s
105 -3.142148 4 C s 58 -3.106868 2 C dzz
54 -2.407564 2 C dxy 53 -2.249509 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.638030D+00
MO Center= -1.3D+00, -3.6D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.334424 2 C s 14 8.592191 1 C s
105 -6.118334 4 C s 43 -4.860080 2 C s
35 -4.026030 2 C s 58 -3.295218 2 C dzz
55 2.967475 2 C dxz 11 -2.857855 1 C px
147 -2.619491 7 H s 56 -2.601507 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.697770D+00
MO Center= -7.7D-01, -8.5D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.476041 1 C s 14 5.467352 1 C s
39 5.447888 2 C s 10 -5.219725 1 C s
27 4.154551 1 C dyy 146 -3.936845 7 H s
136 3.642999 6 H s 109 -3.402386 4 C s
29 3.032562 1 C dzz 119 -3.003760 4 C dxx
Vector 115 Occ=0.000000D+00 E= 1.775473D+00
MO Center= -7.5D-02, -6.8D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.616790 3 Cl s 101 -4.263918 4 C s
126 4.254941 5 H s 136 3.722912 6 H s
39 -3.639231 2 C s 119 -3.463052 4 C dxx
53 3.145351 2 C dxx 122 -3.126102 4 C dyy
120 -2.964874 4 C dxy 55 2.283424 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.805942D+00
MO Center= 5.4D-01, 8.9D-01, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.335469 3 Cl s 80 -6.479550 3 Cl s
39 -5.445392 2 C s 95 -4.902656 3 Cl dzz
90 -4.812436 3 Cl dxx 93 -4.789465 3 Cl dyy
43 3.050493 2 C s 35 2.305360 2 C s
63 -1.788249 3 Cl s 58 1.729161 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.356642D+00
MO Center= 4.1D-01, 9.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.110514 1 C s 39 1.955359 2 C s
74 1.940152 3 Cl px 71 -1.737184 3 Cl px
10 -1.334330 1 C s 77 -1.155364 3 Cl px
109 -1.032292 4 C s 44 0.804627 2 C px
35 -0.677017 2 C s 65 0.677511 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.370504D+00
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.857263 2 C s 109 -2.394073 4 C s
76 1.741600 3 Cl pz 73 -1.558866 3 Cl pz
75 -1.350133 3 Cl py 72 1.199144 3 Cl py
39 -1.143527 2 C s 79 -1.059343 3 Cl pz
80 -1.042286 3 Cl s 46 0.838546 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.450246D+00
MO Center= 4.9D-01, 8.8D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142702 2 C s 39 3.123322 2 C s
14 -2.222406 1 C s 10 -1.981293 1 C s
109 -1.614974 4 C s 105 -1.392842 4 C s
46 1.080960 2 C pz 85 0.916690 3 Cl dxy
6 0.744456 1 C s 64 -0.684019 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.475998D+00
MO Center= 5.3D-01, 9.0D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.987786 2 C s 105 -2.342567 4 C s
80 -1.786596 3 Cl s 10 1.225249 1 C s
109 -1.200642 4 C s 41 -1.121624 2 C py
86 -0.970717 3 Cl dxz 46 0.934548 2 C pz
39 0.905721 2 C s 88 0.827306 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.510818D+00
MO Center= 5.2D-01, 8.6D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.322414 2 C s 14 -2.095662 1 C s
80 -1.697250 3 Cl s 75 -1.628319 3 Cl py
42 -1.486976 2 C pz 72 1.172291 3 Cl py
76 -1.088622 3 Cl pz 86 1.018560 3 Cl dxz
45 0.920460 2 C py 73 0.775929 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 2.541399D+00
MO Center= 6.8D-02, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.541941 2 C s 40 -1.379765 2 C px
156 1.348350 8 H s 10 -1.289480 1 C s
43 1.039788 2 C s 80 -1.002060 3 Cl s
85 0.987523 3 Cl dxy 88 -0.857203 3 Cl dyz
14 0.840600 1 C s 91 -0.842295 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.591687D+00
MO Center= 5.2D-01, 7.8D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161014 2 C s 105 -1.421531 4 C s
64 -1.128173 3 Cl s 41 -1.111808 2 C py
95 1.073371 3 Cl dzz 42 1.029651 2 C pz
110 0.905131 4 C px 56 -0.833122 2 C dyy
87 0.790881 3 Cl dyy 89 -0.790681 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.668716D+00
MO Center= -1.0D+00, -9.6D-02, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.570172 2 C s 39 -3.417365 2 C s
109 -2.985531 4 C s 14 -2.867742 1 C s
146 -2.783032 7 H s 176 2.441379 10 H s
13 -1.976619 1 C pz 156 1.812454 8 H s
166 -1.794667 9 H s 6 1.463814 1 C s
Vector 125 Occ=0.000000D+00 E= 2.745028D+00
MO Center= 2.1D-01, -3.7D-01, -4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.779298 2 C s 109 -5.314689 4 C s
64 -5.056261 3 Cl s 136 -2.591148 6 H s
39 2.576782 2 C s 126 -2.352778 5 H s
101 1.992890 4 C s 166 1.837171 9 H s
41 1.781736 2 C py 45 -1.549112 2 C py
Vector 126 Occ=0.000000D+00 E= 2.751371D+00
MO Center= -3.0D-01, -1.0D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.605393 2 C s 166 -2.483890 9 H s
136 2.274603 6 H s 64 -2.109844 3 Cl s
14 -1.817041 1 C s 109 1.594740 4 C s
12 -1.470567 1 C py 146 1.416649 7 H s
42 1.400560 2 C pz 40 1.243437 2 C px
Vector 127 Occ=0.000000D+00 E= 2.811153D+00
MO Center= -6.4D-02, -8.3D-01, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.888768 3 Cl s 126 -3.698315 5 H s
101 2.300135 4 C s 136 -1.956878 6 H s
146 1.498465 7 H s 119 1.485532 4 C dxx
122 1.347447 4 C dyy 10 -1.288029 1 C s
12 -1.222400 1 C py 133 -1.184706 5 H py
Vector 128 Occ=0.000000D+00 E= 2.860540D+00
MO Center= 1.8D-01, -9.3D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.791253 2 C s 176 3.113273 10 H s
39 -2.209468 2 C s 14 -2.081472 1 C s
156 -2.039823 8 H s 10 1.642303 1 C s
64 1.324149 3 Cl s 104 1.163062 4 C pz
41 -1.094987 2 C py 136 -1.030444 6 H s
Vector 129 Occ=0.000000D+00 E= 2.889780D+00
MO Center= 8.3D-02, -1.0D+00, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.093567 5 H s 136 -3.098585 6 H s
106 2.637377 4 C px 146 2.577244 7 H s
43 -2.138720 2 C s 110 -1.939548 4 C px
14 1.904920 1 C s 138 1.487998 6 H s
39 1.445985 2 C s 109 1.388244 4 C s
Vector 130 Occ=0.000000D+00 E= 2.960867D+00
MO Center= -4.9D-01, -6.2D-01, -6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.989754 1 C s 43 -3.853700 2 C s
166 2.922826 9 H s 10 -2.207420 1 C s
136 2.189392 6 H s 176 1.822204 10 H s
101 -1.611996 4 C s 126 1.546365 5 H s
109 1.479806 4 C s 122 -1.340485 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.993645D+00
MO Center= -6.3D-02, -7.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.165761 10 H s 43 2.476615 2 C s
156 -2.477030 8 H s 14 -1.581103 1 C s
35 -1.498015 2 C s 53 -1.245623 2 C dxx
101 1.209749 4 C s 136 -1.161377 6 H s
6 1.128231 1 C s 178 -1.094106 10 H s
Vector 132 Occ=0.000000D+00 E= 3.039263D+00
MO Center= -5.1D-01, -6.3D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.899138 1 C s 156 -2.765373 8 H s
166 -2.001091 9 H s 6 1.077591 1 C s
14 -1.069476 1 C s 146 -1.065854 7 H s
126 1.047706 5 H s 105 -1.004746 4 C s
164 0.983255 8 H pz 24 0.915718 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.159320D+00
MO Center= -5.9D-01, -5.8D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.549987 7 H s 10 -1.795952 1 C s
136 1.567020 6 H s 12 -1.191091 1 C py
105 -1.005953 4 C s 80 -0.904154 3 Cl s
25 0.813703 1 C dxy 101 -0.716218 4 C s
8 -0.685613 1 C py 43 0.673659 2 C s
Vector 134 Occ=0.000000D+00 E= 3.211766D+00
MO Center= -1.3D+00, -4.8D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.371976 2 C s 156 1.937213 8 H s
166 -1.808651 9 H s 13 -1.379999 1 C pz
109 -1.265473 4 C s 26 1.230891 1 C dxz
39 -1.069846 2 C s 17 0.954160 1 C pz
146 -0.940303 7 H s 28 0.905331 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.247385D+00
MO Center= -5.9D-01, -4.6D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.688045 9 H s 126 1.669170 5 H s
109 -1.481401 4 C s 10 -1.100509 1 C s
103 1.004483 4 C py 25 -0.940223 1 C dxy
122 -0.916453 4 C dyy 19 0.798429 1 C dxy
54 0.786775 2 C dxy 176 -0.785848 10 H s
Vector 136 Occ=0.000000D+00 E= 3.283076D+00
MO Center= 2.0D-02, -1.0D+00, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.297102 2 C s 109 -2.019450 4 C s
64 -0.941333 3 Cl s 115 -0.890672 4 C dxz
10 0.858779 1 C s 156 -0.814478 8 H s
42 0.756456 2 C pz 123 0.755769 4 C dyz
41 -0.747881 2 C py 117 -0.749286 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.358669D+00
MO Center= 2.0D-01, -1.4D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.912641 2 C s 10 -3.079331 1 C s
109 -2.641357 4 C s 14 -2.069899 1 C s
120 1.678021 4 C dxy 40 -1.493052 2 C px
39 1.230725 2 C s 127 1.173744 5 H s
41 -1.135179 2 C py 110 1.053358 4 C px
Vector 138 Occ=0.000000D+00 E= 3.423130D+00
MO Center= -2.6D-01, -7.8D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.572299 1 C s 43 -1.883288 2 C s
40 1.806543 2 C px 11 1.782934 1 C px
109 1.614562 4 C s 105 -1.238719 4 C s
53 -1.152713 2 C dxx 24 1.124374 1 C dxx
156 -1.100470 8 H s 64 -1.068530 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.432117D+00
MO Center= 2.4D-01, -1.1D+00, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.144431 2 C s 42 -1.855806 2 C pz
176 -1.534456 10 H s 105 -1.364558 4 C s
177 -1.147683 10 H s 39 -1.106359 2 C s
35 1.095390 2 C s 64 1.074178 3 Cl s
14 -1.048467 1 C s 6 -1.016891 1 C s
Vector 140 Occ=0.000000D+00 E= 3.444957D+00
MO Center= -1.0D-01, -5.4D-01, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.493425 2 C s 105 -2.894189 4 C s
176 2.759174 10 H s 10 -2.302332 1 C s
42 2.285859 2 C pz 57 2.092622 2 C dyz
38 1.918235 2 C pz 101 1.831519 4 C s
58 -1.549365 2 C dzz 35 -1.502472 2 C s
Vector 141 Occ=0.000000D+00 E= 3.492142D+00
MO Center= -9.3D-01, -3.9D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.724161 1 C s 11 2.942830 1 C px
40 2.484645 2 C px 105 -2.359090 4 C s
109 2.306383 4 C s 39 -2.238952 2 C s
6 -2.154601 1 C s 27 -2.095645 1 C dyy
7 1.897002 1 C px 146 1.892411 7 H s
Vector 142 Occ=0.000000D+00 E= 3.493861D+00
MO Center= -9.2D-02, -9.0D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.347085 2 C s 105 2.959302 4 C s
39 -2.622667 2 C s 41 2.302370 2 C py
109 -2.034852 4 C s 14 -2.003159 1 C s
6 1.851134 1 C s 42 -1.405675 2 C pz
40 1.396737 2 C px 29 1.250217 1 C dzz
Vector 143 Occ=0.000000D+00 E= 3.518553D+00
MO Center= -8.5D-01, -6.6D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.670323 2 C s 105 -1.836643 4 C s
41 -1.528855 2 C py 14 -1.418225 1 C s
28 -1.277369 1 C dyz 26 1.165370 1 C dxz
25 1.035976 1 C dxy 22 1.000304 1 C dyz
55 0.975247 2 C dxz 57 0.837761 2 C dyz
Vector 144 Occ=0.000000D+00 E= 3.557551D+00
MO Center= -7.5D-01, -5.3D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.477338 2 C s 10 -1.906479 1 C s
166 1.708916 9 H s 43 -1.688661 2 C s
41 -1.617578 2 C py 9 1.492772 1 C pz
12 1.495652 1 C py 109 1.300534 4 C s
57 -1.039317 2 C dyz 105 -1.043132 4 C s
Vector 145 Occ=0.000000D+00 E= 3.565629D+00
MO Center= -8.6D-01, -4.1D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.203630 2 C s 109 -2.697953 4 C s
42 -2.085491 2 C pz 13 1.958069 1 C pz
40 -1.905801 2 C px 156 -1.418006 8 H s
176 -1.371224 10 H s 26 1.356920 1 C dxz
80 -1.246677 3 Cl s 136 -1.251664 6 H s
Vector 146 Occ=0.000000D+00 E= 3.615873D+00
MO Center= -8.9D-02, -6.1D-01, -4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.007185 2 C s 109 -1.910823 4 C s
55 1.876381 2 C dxz 49 -1.240115 2 C dxz
58 1.093117 2 C dzz 12 -0.933789 1 C py
41 0.925934 2 C py 25 -0.883402 1 C dxy
102 -0.871695 4 C px 46 0.799517 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.622960D+00
MO Center= -2.6D-01, -4.9D-01, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.614849 2 C s 14 -2.960672 1 C s
6 2.788565 1 C s 166 -2.530499 9 H s
146 -2.335780 7 H s 176 -2.304734 10 H s
27 1.942069 1 C dyy 126 1.663172 5 H s
54 1.561451 2 C dxy 40 1.542727 2 C px
Vector 148 Occ=0.000000D+00 E= 3.674894D+00
MO Center= -1.0D+00, -3.6D-01, -4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.425445 8 H s 43 -2.703408 2 C s
9 -2.357951 1 C pz 146 -2.139876 7 H s
109 2.094106 4 C s 8 1.663792 1 C py
26 1.552599 1 C dxz 164 -1.530856 8 H pz
29 -1.475088 1 C dzz 13 -1.389065 1 C pz
Vector 149 Occ=0.000000D+00 E= 3.678268D+00
MO Center= -2.0D-01, -5.9D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.561646 2 C s 105 -3.129627 4 C s
54 -2.636426 2 C dxy 156 -2.265094 8 H s
107 -2.132142 4 C py 41 -1.858926 2 C py
122 -1.721141 4 C dyy 40 1.607582 2 C px
29 1.441764 1 C dzz 56 1.407874 2 C dyy
Vector 150 Occ=0.000000D+00 E= 3.724553D+00
MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.515514 9 H s 43 3.190065 2 C s
28 -2.849961 1 C dyz 8 2.248063 1 C py
146 -2.016079 7 H s 12 1.960529 1 C py
57 1.862626 2 C dyz 126 1.541927 5 H s
103 1.404653 4 C py 14 -1.271669 1 C s
Vector 151 Occ=0.000000D+00 E= 3.806353D+00
MO Center= -2.9D-01, -6.9D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.995600 2 C s 126 -3.179165 5 H s
120 2.796876 4 C dxy 176 -2.670079 10 H s
55 -2.483622 2 C dxz 109 -2.294821 4 C s
101 2.277805 4 C s 146 -2.227512 7 H s
122 2.030971 4 C dyy 14 -1.904865 1 C s
Vector 152 Occ=0.000000D+00 E= 3.821702D+00
MO Center= -1.5D+00, -4.9D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.644660 5 H s 39 1.497197 2 C s
43 -1.490210 2 C s 101 -1.252394 4 C s
176 1.251240 10 H s 136 1.201278 6 H s
58 -1.170278 2 C dzz 109 1.154647 4 C s
35 -1.120234 2 C s 119 -1.101062 4 C dxx
Vector 153 Occ=0.000000D+00 E= 3.851095D+00
MO Center= -1.8D-01, -1.1D+00, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.555108 2 C s 136 -4.517393 6 H s
109 -4.277150 4 C s 119 3.324518 4 C dxx
39 -2.634265 2 C s 102 2.415050 4 C px
101 2.226721 4 C s 58 2.049541 2 C dzz
121 1.979109 4 C dxz 35 1.915550 2 C s
Vector 154 Occ=0.000000D+00 E= 3.942495D+00
MO Center= -8.2D-01, -6.7D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.498244 2 C s 14 4.159211 1 C s
105 1.456672 4 C s 176 1.363177 10 H s
11 -1.208683 1 C px 40 -0.996394 2 C px
177 0.984160 10 H s 55 0.962947 2 C dxz
7 -0.950301 1 C px 15 0.954963 1 C px
Vector 155 Occ=0.000000D+00 E= 3.953927D+00
MO Center= -3.2D-01, -1.2D+00, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.236956 2 C s 109 -1.958308 4 C s
39 1.666713 2 C s 14 -1.408041 1 C s
10 -1.097888 1 C s 105 -0.814865 4 C s
106 0.766459 4 C px 127 0.710848 5 H s
40 -0.685695 2 C px 25 -0.654025 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.989755D+00
MO Center= 3.5D-01, -1.9D+00, -1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.808263 2 C s 109 -1.064216 4 C s
105 0.979007 4 C s 131 -0.907693 5 H pz
134 0.763851 5 H pz 11 -0.720104 1 C px
108 -0.705541 4 C pz 120 -0.633140 4 C dxy
10 -0.622479 1 C s 80 -0.621384 3 Cl s
Vector 157 Occ=0.000000D+00 E= 4.021411D+00
MO Center= 8.6D-01, -1.7D+00, 1.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696255 2 C s 14 1.313463 1 C s
80 -1.285642 3 Cl s 109 -1.178235 4 C s
141 -0.831817 6 H pz 115 0.809789 4 C dxz
144 0.749030 6 H pz 121 -0.742741 4 C dxz
44 0.581332 2 C px 64 0.576169 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.045366D+00
MO Center= -1.0D+00, -4.6D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.972470 1 C s 43 -2.925101 2 C s
105 1.723193 4 C s 39 -1.301775 2 C s
146 -1.243560 7 H s 11 -1.078407 1 C px
80 0.894243 3 Cl s 6 0.878394 1 C s
101 -0.871829 4 C s 126 0.856026 5 H s
Vector 159 Occ=0.000000D+00 E= 4.064341D+00
MO Center= -1.1D+00, -5.1D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.698489 2 C s 109 -1.368187 4 C s
120 1.048362 4 C dxy 46 1.009226 2 C pz
64 -0.985015 3 Cl s 126 -0.944611 5 H s
105 -0.872353 4 C s 55 -0.798297 2 C dxz
42 0.747994 2 C pz 80 -0.724445 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.100813D+00
MO Center= -2.8D-01, -4.2D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.530790 2 C s 105 -2.530369 4 C s
41 -1.904530 2 C py 14 1.827216 1 C s
43 -1.409982 2 C s 35 -1.208915 2 C s
176 1.037455 10 H s 107 -1.010098 4 C py
58 -0.972764 2 C dzz 136 0.968461 6 H s
Vector 161 Occ=0.000000D+00 E= 4.120025D+00
MO Center= -4.8D-01, -4.8D-01, -6.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.091012 2 C pz 107 -1.021101 4 C py
64 -0.958822 3 Cl s 136 -0.938981 6 H s
119 0.866496 4 C dxx 166 0.828547 9 H s
40 0.802840 2 C px 39 0.757812 2 C s
102 0.697936 4 C px 9 0.602774 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.130856D+00
MO Center= -1.1D+00, -2.2D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.373259 1 C pz 157 -0.884724 8 H s
10 0.879012 1 C s 182 -0.826512 10 H px
40 0.755383 2 C px 154 -0.695828 7 H pz
179 0.693857 10 H px 105 -0.679099 4 C s
151 0.680239 7 H pz 174 -0.549830 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.144640D+00
MO Center= -4.3D-01, -6.5D-01, -6.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.667694 2 C py 101 0.832711 4 C s
40 -0.743558 2 C px 176 -0.736265 10 H s
183 -0.676662 10 H py 12 -0.670676 1 C py
10 -0.667286 1 C s 42 -0.654853 2 C pz
122 0.630499 4 C dyy 180 0.624089 10 H py
Vector 164 Occ=0.000000D+00 E= 4.205934D+00
MO Center= -5.2D-01, -9.6D-01, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.924591 2 C s 14 -1.374685 1 C s
105 -1.244956 4 C s 12 1.087379 1 C py
10 -1.060414 1 C s 106 1.054660 4 C px
107 -1.022728 4 C py 40 -0.888209 2 C px
41 -0.742374 2 C py 43 0.736452 2 C s
Vector 165 Occ=0.000000D+00 E= 4.251547D+00
MO Center= -5.5D-01, -8.5D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.880227 2 C s 43 4.879710 2 C s
105 -3.584883 4 C s 80 -2.345983 3 Cl s
10 -1.589641 1 C s 109 -1.537497 4 C s
11 -1.383211 1 C px 126 1.294944 5 H s
103 1.237422 4 C py 177 -1.211514 10 H s
Vector 166 Occ=0.000000D+00 E= 4.299702D+00
MO Center= -1.5D+00, -5.1D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.339198 1 C s 43 2.331583 2 C s
14 1.747209 1 C s 109 -1.549638 4 C s
136 1.330831 6 H s 64 -1.239652 3 Cl s
156 -1.179155 8 H s 40 -1.133843 2 C px
119 -1.132180 4 C dxx 146 -1.112768 7 H s
Vector 167 Occ=0.000000D+00 E= 4.567828D+00
MO Center= -1.6D-01, -6.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.813407 3 Cl s 63 2.522428 3 Cl s
43 2.217048 2 C s 80 -2.003757 3 Cl s
14 1.952575 1 C s 105 1.750581 4 C s
93 -1.570032 3 Cl dyy 95 -1.505984 3 Cl dzz
126 -1.503859 5 H s 90 -1.480062 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.596373D+00
MO Center= 4.4D-01, 8.1D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.616319 3 Cl s 63 6.460815 3 Cl s
90 -4.103256 3 Cl dxx 95 -4.055026 3 Cl dzz
93 -4.011238 3 Cl dyy 62 -3.494785 3 Cl s
87 -3.061663 3 Cl dyy 89 -3.053116 3 Cl dzz
84 -3.035164 3 Cl dxx 80 -2.745335 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.829171D+00
MO Center= -2.4D-01, -9.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.539736 2 C px 7 1.297773 1 C px
105 -1.066798 4 C s 40 1.041686 2 C px
6 0.976101 1 C s 24 0.931914 1 C dxx
103 -0.932987 4 C py 39 0.848552 2 C s
53 -0.706829 2 C dxx 41 -0.680367 2 C py
Vector 170 Occ=0.000000D+00 E= 4.926327D+00
MO Center= 1.9D-02, -6.3D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.817002 2 C s 14 -2.056591 1 C s
109 -1.781367 4 C s 101 -1.298172 4 C s
119 -1.096985 4 C dxx 37 -1.036529 2 C py
56 1.029543 2 C dyy 80 -1.011459 3 Cl s
122 -0.994099 4 C dyy 177 -0.995875 10 H s
Vector 171 Occ=0.000000D+00 E= 4.997279D+00
MO Center= 4.7D-01, -1.6D+00, -8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.178164 4 C px 102 1.163635 4 C px
137 1.155386 6 H s 127 -1.024511 5 H s
139 0.904988 6 H px 64 0.750952 3 Cl s
116 -0.634469 4 C dyy 138 0.629376 6 H s
45 0.623258 2 C py 126 0.613449 5 H s
Vector 172 Occ=0.000000D+00 E= 5.028693D+00
MO Center= -1.4D+00, -6.9D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.330648 2 C s 8 1.300072 1 C py
166 1.171549 9 H s 22 -1.052435 1 C dyz
146 -0.917040 7 H s 80 0.841230 3 Cl s
54 0.835502 2 C dxy 14 0.795405 1 C s
19 -0.787787 1 C dxy 9 0.755414 1 C pz
Vector 173 Occ=0.000000D+00 E= 5.049808D+00
MO Center= -1.6D+00, -1.3D-01, -2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.400767 2 C s 109 -2.657043 4 C s
39 -1.622069 2 C s 9 -1.271968 1 C pz
14 -1.178334 1 C s 55 -0.985980 2 C dxz
156 0.982357 8 H s 146 -0.927510 7 H s
8 0.903754 1 C py 161 -0.866914 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.725568D+00
MO Center= 2.4D-01, -8.8D-01, -3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.149117 2 C s 43 -5.770980 2 C s
101 5.013290 4 C s 35 4.256903 2 C s
105 3.449577 4 C s 14 2.554513 1 C s
50 -2.403282 2 C dyy 47 -2.376441 2 C dxx
52 -2.382945 2 C dzz 56 -2.330060 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.793862D+00
MO Center= -9.8D-01, -4.9D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.681350 1 C s 6 5.608828 1 C s
39 3.823765 2 C s 105 -3.648588 4 C s
18 -2.667520 1 C dxx 21 -2.660821 1 C dyy
23 -2.668630 1 C dzz 35 2.496695 2 C s
101 -2.327800 4 C s 27 -2.116340 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.833732D+00
MO Center= -3.1D-01, -7.7D-01, -3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.822538 2 C s 10 5.295028 1 C s
105 5.110513 4 C s 101 3.836212 4 C s
6 3.395141 1 C s 35 -3.100595 2 C s
113 -1.968874 4 C dxx 118 -1.969604 4 C dzz
116 -1.932030 4 C dyy 21 -1.840090 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440857D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.983732 3 Cl s 63 4.806010 3 Cl s
61 -3.154019 3 Cl s 84 -2.575215 3 Cl dxx
87 -2.578680 3 Cl dyy 89 -2.576607 3 Cl dzz
90 -1.993232 3 Cl dxx 95 -1.988065 3 Cl dzz
93 -1.975426 3 Cl dyy 80 -1.445385 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613530D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.867398 3 Cl pz 67 2.842931 3 Cl pz
73 -2.044286 3 Cl pz 43 1.614249 2 C s
68 -1.430721 3 Cl px 65 -1.418416 3 Cl px
69 -1.299836 3 Cl py 66 -1.288609 3 Cl py
76 1.123051 3 Cl pz 71 1.018524 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617879D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.838371 3 Cl px 65 2.815062 3 Cl px
71 -2.027009 3 Cl px 69 -1.902248 3 Cl py
66 -1.886737 3 Cl py 72 1.360361 3 Cl py
74 1.115135 3 Cl px 109 -0.842461 4 C s
75 -0.757848 3 Cl py 43 0.655704 2 C s
Vector 180 Occ=0.000000D+00 E= 2.730943D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.667792 3 Cl py 69 2.661700 3 Cl py
72 -2.085888 3 Cl py 67 1.915216 3 Cl pz
70 1.910635 3 Cl pz 43 -1.832930 2 C s
39 1.807328 2 C s 75 1.561336 3 Cl py
73 -1.500110 3 Cl pz 65 1.413065 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469368D+01
MO Center= 4.8D-01, -1.4D+00, -1.3D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.026255 4 C s 101 5.729756 4 C s
43 -5.311980 2 C s 97 -4.176454 4 C s
39 3.755246 2 C s 14 2.734157 1 C s
118 -2.543655 4 C dzz 116 -2.523252 4 C dyy
113 -2.506547 4 C dxx 124 -2.460297 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.498018D+01
MO Center= -1.3D+00, -3.3D-01, -4.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.572193 1 C s 6 5.544461 1 C s
2 -4.184741 1 C s 39 3.696312 2 C s
18 -2.557990 1 C dxx 24 -2.565785 1 C dxx
21 -2.529956 1 C dyy 23 -2.536422 1 C dzz
27 -2.450540 1 C dyy 105 -2.406035 4 C s
Vector 183 Occ=0.000000D+00 E= 3.537915D+01
MO Center= -1.9D-01, -4.2D-01, -4.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.441160 2 C s 10 -5.336674 1 C s
105 -4.309232 4 C s 35 4.233153 2 C s
31 -4.009367 2 C s 56 -3.012916 2 C dyy
58 -2.974177 2 C dzz 53 -2.959098 2 C dxx
52 -2.470517 2 C dzz 47 -2.431610 2 C dxx
Vector 184 Occ=0.000000D+00 E= 2.214112D+02
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978658 3 Cl s 61 -1.764223 3 Cl s
59 -1.555368 3 Cl s 64 1.145823 3 Cl s
63 1.091457 3 Cl s 62 0.779585 3 Cl s
84 -0.618349 3 Cl dxx 87 -0.619064 3 Cl dyy
89 -0.618587 3 Cl dzz 90 -0.452784 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.866 0.867 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.995 0.991 0.992 0.993 0.997 0.994 0.995 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.897 0.988 0.880 0.868 0.972 0.965 0.763 0.758 0.987 0.932
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 33 39 41
overlap 0.818 0.834 0.926 0.841 0.938 0.796 0.931 0.480 0.790 0.693
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.587 0.949 0.942 0.968 0.991 0.975 0.983 0.980 0.990 0.929
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.944 0.968 0.992 0.995 0.893 0.894 0.983 0.983 0.988 0.978
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 64 66 67 68 69 70
overlap 0.887 0.968 0.899 0.679 0.702 0.790 0.781 0.918 0.886 0.908
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.896 0.906 0.957 0.961 0.962 0.966 0.968 0.971 0.996 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.991 0.994 0.994 0.986 0.978 0.971 0.996 0.986 0.998 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 0.988 0.992 0.999 0.994 0.930 0.930 0.997 0.991 0.992 0.988
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.986 0.995 0.996 0.984 0.970 0.980 0.959 0.922 0.918 0.950
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.957 0.984 0.998 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.996 0.975 0.983 0.977 0.962 0.999 0.990
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 136 135 137 139 138 140
overlap 0.975 0.997 0.981 0.891 0.688 0.795 0.952 0.880 0.906 0.774
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 149 148 150
overlap 0.760 0.946 0.959 0.940 0.967 0.976 0.966 0.901 0.919 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 155 155 156 157 158 159 160
overlap 0.992 0.984 0.989 0.701 0.699 0.899 0.929 0.985 0.975 0.917
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.917 0.988 0.989 0.935 0.951 0.997 0.976 0.987 0.964 0.829
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.826 0.959 0.998 0.930 0.903 0.917 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7552 (Exact = 0.7500)
center of mass
--------------
x = 0.10918862 y = 0.15263244 z = 0.07457668
moments of inertia (a.u.)
------------------
361.498055518523 -56.644706562990 -78.723093172795
-56.644706562990 282.392111668094 -88.105185880695
-78.723093172795 -88.105185880695 499.892985888913
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.358059 -0.658617 0.291312 0.009246
1 0 1 0 -0.637980 0.917863 -1.786231 0.230388
1 0 0 1 -0.526764 -0.079398 -0.164688 -0.282678
2 2 0 0 -23.936912 -77.643733 -75.753701 129.460522
2 1 1 0 -0.408178 -11.927340 -14.693352 26.212513
2 1 0 1 0.289656 -21.495763 -22.029983 43.815401
2 0 2 0 -24.504485 -98.149644 -88.885475 162.530634
2 0 1 1 -0.034404 -22.343541 -22.257790 44.566927
2 0 0 2 -24.622522 -35.485183 -33.022419 43.885081
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.940954 -0.538407 -0.878482 0.002063 0.000370 0.000177
2 C -0.081395 -0.556918 -0.975170 -0.001567 -0.000983 -0.001370
3 Cl 1.129700 2.002118 1.000177 0.000120 -0.000157 -0.000317
4 C 1.048706 -2.967551 -0.130291 -0.001770 0.000002 0.000613
5 H 0.045508 -4.711563 -0.461601 0.001167 0.000151 -0.000700
6 H 2.984321 -3.040293 0.508535 0.001032 -0.000299 0.001020
7 H -3.693266 1.278106 -1.482776 -0.000558 0.000229 -0.000242
8 H -3.581406 -0.924965 1.038727 0.000364 -0.000177 -0.000129
9 H -3.678541 -2.004037 -2.127002 -0.000130 0.000556 0.000274
10 H 0.569594 -0.025606 -2.857915 -0.000721 0.000308 0.000674
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 36.01 |
----------------------------------------
| WALL | 0.06 | 35.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -578.04549205 -7.4D-05 0.00173 0.00046 0.01485 0.05793 1361.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51411 -0.00173
2 Stretch 1 7 1.08847 0.00048
3 Stretch 1 8 1.08904 -0.00020
4 Stretch 1 9 1.09104 -0.00052
5 Stretch 2 3 1.82680 -0.00026
6 Stretch 2 4 1.47811 0.00058
7 Stretch 2 10 1.09103 -0.00076
8 Stretch 4 5 1.07902 -0.00059
9 Stretch 4 6 1.07931 0.00131
10 Bend 1 2 3 109.05544 -0.00019
11 Bend 1 2 4 113.56000 0.00045
12 Bend 1 2 10 110.16655 -0.00020
13 Bend 2 1 7 111.18118 0.00033
14 Bend 2 1 8 109.95517 -0.00033
15 Bend 2 1 9 109.41879 0.00023
16 Bend 2 4 5 119.33741 0.00021
17 Bend 2 4 6 120.62895 0.00009
18 Bend 3 2 4 108.94951 -0.00025
19 Bend 3 2 10 102.75171 -0.00002
20 Bend 4 2 10 111.76922 0.00015
21 Bend 5 4 6 119.16285 -0.00031
22 Bend 7 1 8 109.01102 0.00003
23 Bend 7 1 9 108.60431 -0.00026
24 Bend 8 1 9 108.61936 -0.00000
25 Torsion 1 2 4 5 32.15471 0.00045
26 Torsion 1 2 4 6 -158.61598 0.00031
27 Torsion 3 2 1 7 57.29575 -0.00005
28 Torsion 3 2 1 8 -63.52540 -0.00008
29 Torsion 3 2 1 9 177.25502 -0.00001
30 Torsion 3 2 4 5 153.91042 0.00033
31 Torsion 3 2 4 6 -36.86027 0.00019
32 Torsion 4 2 1 7 178.99246 -0.00020
33 Torsion 4 2 1 8 58.17130 -0.00024
34 Torsion 4 2 1 9 -61.04828 -0.00017
35 Torsion 5 4 2 10 -93.23407 0.00024
36 Torsion 6 4 2 10 75.99524 0.00010
37 Torsion 7 1 2 10 -54.76759 0.00019
38 Torsion 8 1 2 10 -175.58875 0.00015
39 Torsion 9 1 2 10 65.19167 0.00022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1360.8
Time prior to 1st pass: 1360.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0454177652 -7.35D+02 1.22D-04 1.82D-04 1383.2
1.02D-04 1.18D-04
d= 0,ls=0.0,diis 2 -578.0455482130 -1.30D-04 3.41D-05 6.53D-06 1405.7
2.45D-05 9.68D-06
d= 0,ls=0.0,diis 3 -578.0455637520 -1.55D-05 1.91D-05 1.05D-06 1428.1
1.49D-05 2.21D-06
d= 0,ls=0.0,diis 4 -578.0455669489 -3.20D-06 9.78D-06 6.65D-07 1450.6
7.14D-06 9.03D-07
d= 0,ls=0.0,diis 5 -578.0455677518 -8.03D-07 3.18D-06 6.40D-08 1473.1
2.79D-06 6.29D-08
Total DFT energy = -578.045567751772
One electron energy = -1103.724691709077
Coulomb energy = 415.696283228282
Exchange-Corr. energy = -46.667285865563
Nuclear repulsion energy = 156.650126594587
Numeric. integr. density = 40.999995009616
Total iterative time = 112.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026551D+02
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061707D+01
MO Center= -4.3D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453185 2 C s
39 0.068589 2 C s 35 0.026074 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056607D+01
MO Center= 5.6D-01, -1.6D+00, -7.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566439 4 C s 97 0.453583 4 C s
105 0.051716 4 C s 101 0.030770 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054771D+01
MO Center= -1.6D+00, -2.9D-01, -4.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566366 1 C s 2 0.453577 1 C s
10 0.053175 1 C s 6 0.030779 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797372D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615765 3 Cl s 61 0.498314 3 Cl s
60 -0.327498 3 Cl s 59 -0.121966 3 Cl s
64 0.025054 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522616D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.934812 3 Cl py 67 0.704691 3 Cl pz
65 0.403390 3 Cl px 69 0.253422 3 Cl py
70 0.191036 3 Cl pz 68 0.109359 3 Cl px
72 0.034804 3 Cl py 73 0.026334 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.515889D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.795125 3 Cl py 65 -0.676481 3 Cl px
67 -0.667376 3 Cl pz 69 0.215446 3 Cl py
68 -0.183298 3 Cl px 70 -0.180830 3 Cl pz
72 0.028608 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.515799D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.956361 3 Cl px 67 -0.769745 3 Cl pz
68 0.259132 3 Cl px 70 -0.208564 3 Cl pz
66 0.167593 3 Cl py 69 0.045412 3 Cl py
71 0.034490 3 Cl px 73 -0.027780 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.689596D-01
MO Center= 1.3D-01, 1.4D-01, -3.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.433363 3 Cl s 35 0.311162 2 C s
62 -0.253979 3 Cl s 101 0.150617 4 C s
64 0.146105 3 Cl s 6 0.144977 1 C s
61 -0.131877 3 Cl s 31 -0.108782 2 C s
80 0.093313 3 Cl s 105 0.092770 4 C s
Vector 10 Occ=1.000000D+00 E=-8.572420D-01
MO Center= -3.2D-02, 6.1D-02, 8.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.483272 3 Cl s 62 -0.282795 3 Cl s
6 -0.230664 1 C s 101 -0.203065 4 C s
64 0.196534 3 Cl s 35 -0.168385 2 C s
61 -0.147289 3 Cl s 105 -0.100861 4 C s
80 0.085798 3 Cl s 2 0.082414 1 C s
Vector 11 Occ=1.000000D+00 E=-7.944940D-01
MO Center= -4.6D-01, -8.6D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.348752 4 C s 6 0.326056 1 C s
105 -0.177754 4 C s 10 0.123884 1 C s
97 0.121885 4 C s 2 -0.115165 1 C s
36 -0.096588 2 C px 96 0.078804 4 C s
1 -0.075189 1 C s 135 -0.069782 6 H s
Vector 12 Occ=1.000000D+00 E=-6.735560D-01
MO Center= -8.2D-02, -5.5D-01, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334574 2 C s 101 -0.208879 4 C s
63 -0.171931 3 Cl s 6 -0.161992 1 C s
176 0.122309 10 H s 105 -0.116576 4 C s
175 0.111770 10 H s 64 -0.107228 3 Cl s
31 -0.102923 2 C s 62 0.102162 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.534842D-01
MO Center= -2.7D-01, -4.8D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.272664 2 C s 38 -0.186385 2 C pz
109 -0.142824 4 C s 102 0.139978 4 C px
42 -0.134794 2 C pz 9 -0.128137 1 C pz
176 0.123264 10 H s 34 -0.121568 2 C pz
136 0.112252 6 H s 146 0.107100 7 H s
Vector 14 Occ=1.000000D+00 E=-5.409932D-01
MO Center= 5.8D-02, -7.9D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.168061 4 C px 75 0.159894 3 Cl py
126 0.139824 5 H s 136 -0.135961 6 H s
64 0.131374 3 Cl s 98 -0.118200 4 C px
103 -0.108465 4 C py 38 -0.107224 2 C pz
66 -0.105534 3 Cl py 63 0.104614 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.134105D-01
MO Center= -5.3D-01, -6.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.179911 4 C py 8 -0.155466 1 C py
166 0.155790 9 H s 74 0.149480 3 Cl px
37 -0.139162 2 C py 36 0.137433 2 C px
126 -0.130962 5 H s 99 0.123280 4 C py
7 -0.120140 1 C px 165 0.111890 9 H s
Vector 16 Occ=1.000000D+00 E=-4.564305D-01
MO Center= -8.1D-01, -5.1D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.196594 1 C pz 156 0.188178 8 H s
36 0.170517 2 C px 7 -0.156974 1 C px
13 0.146274 1 C pz 155 0.138645 8 H s
5 0.134593 1 C pz 40 0.134090 2 C px
32 0.110043 2 C px 43 0.109745 2 C s
Vector 17 Occ=1.000000D+00 E=-4.452161D-01
MO Center= -8.8D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209546 1 C py 146 0.202303 7 H s
12 0.167618 1 C py 145 0.151416 7 H s
4 0.143758 1 C py 102 -0.134896 4 C px
37 -0.130632 2 C py 136 -0.115295 6 H s
103 0.107223 4 C py 147 0.094180 7 H s
Vector 18 Occ=1.000000D+00 E=-4.318379D-01
MO Center= -1.7D-01, -2.3D-02, -4.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.282420 3 Cl py 76 0.214770 3 Cl pz
66 -0.180751 3 Cl py 64 0.144057 3 Cl s
67 -0.137615 3 Cl pz 166 -0.136738 9 H s
78 0.135814 3 Cl py 72 0.135041 3 Cl py
9 0.120694 1 C pz 37 -0.115658 2 C py
Vector 19 Occ=1.000000D+00 E=-3.630101D-01
MO Center= 4.7D-01, 8.1D-01, 4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.465577 3 Cl px 77 0.323609 3 Cl px
65 -0.286321 3 Cl px 75 -0.239208 3 Cl py
71 0.217863 3 Cl px 78 -0.176977 3 Cl py
66 0.146958 3 Cl py 72 -0.112288 3 Cl py
43 -0.108851 2 C s 76 0.107281 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.597246D-01
MO Center= 5.1D-01, 8.6D-01, 3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.419728 3 Cl pz 79 0.293322 3 Cl pz
67 -0.257374 3 Cl pz 75 -0.252038 3 Cl py
74 -0.223779 3 Cl px 43 -0.211801 2 C s
73 0.196001 3 Cl pz 78 -0.170974 3 Cl py
66 0.154999 3 Cl py 77 -0.153471 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.837903D-01
MO Center= 4.7D-01, -1.3D+00, -9.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.390394 4 C pz 104 0.359315 4 C pz
100 0.236406 4 C pz 106 -0.160029 4 C px
75 0.142830 3 Cl py 177 0.141045 10 H s
102 -0.135005 4 C px 176 0.134104 10 H s
105 0.115798 4 C s 43 -0.105380 2 C s
Vector 22 Occ=0.000000D+00 E=-4.109565D-03
MO Center= -8.7D-01, -1.4D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.605904 1 C s 109 4.149390 4 C s
43 -3.874026 2 C s 178 -1.826425 10 H s
128 -1.743501 5 H s 168 -1.307818 9 H s
46 -1.293399 2 C pz 44 1.049114 2 C px
80 0.928515 3 Cl s 148 -0.860393 7 H s
Vector 23 Occ=0.000000D+00 E= 1.456408D-02
MO Center= -2.7D-01, -1.2D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.591834 2 C s 109 -3.592427 4 C s
178 -3.469727 10 H s 14 -2.679330 1 C s
128 2.645103 5 H s 80 -1.352283 3 Cl s
158 1.139897 8 H s 148 -1.118640 7 H s
15 -0.783044 1 C px 138 0.738643 6 H s
Vector 24 Occ=0.000000D+00 E= 1.642283D-02
MO Center= -1.5D-01, -9.8D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.874731 1 C s 109 -3.027585 4 C s
138 2.852195 6 H s 43 -2.103160 2 C s
178 2.108856 10 H s 148 -1.911114 7 H s
168 -1.630848 9 H s 46 1.189815 2 C pz
158 -1.131881 8 H s 110 -1.027723 4 C px
Vector 25 Occ=0.000000D+00 E= 2.556573D-02
MO Center= -7.5D-01, -1.0D+00, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.515871 6 H s 128 -2.815588 5 H s
158 2.584891 8 H s 43 2.531381 2 C s
168 -2.078822 9 H s 14 -2.010084 1 C s
110 -1.881266 4 C px 148 1.716243 7 H s
109 -1.457787 4 C s 178 -1.365616 10 H s
Vector 26 Occ=0.000000D+00 E= 4.125394D-02
MO Center= -4.7D-01, 2.7D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.560649 2 C s 80 -4.842587 3 Cl s
158 -3.009214 8 H s 14 -2.932057 1 C s
109 -2.653957 4 C s 168 2.125162 9 H s
46 1.924378 2 C pz 138 1.702075 6 H s
148 1.602497 7 H s 82 1.474892 3 Cl py
Vector 27 Occ=0.000000D+00 E= 4.653353D-02
MO Center= -1.0D+00, -1.0D+00, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.447270 4 C s 128 -5.194409 5 H s
43 -4.781733 2 C s 168 4.612839 9 H s
148 -4.368496 7 H s 138 3.930854 6 H s
110 -3.416818 4 C px 16 2.317898 1 C py
45 1.417632 2 C py 158 1.122545 8 H s
Vector 28 Occ=0.000000D+00 E= 4.702013D-02
MO Center= -2.5D-02, 4.0D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.192123 2 C s 109 -5.815221 4 C s
14 -3.399235 1 C s 158 -2.982186 8 H s
148 2.612453 7 H s 178 -2.121866 10 H s
45 -2.075669 2 C py 80 2.048674 3 Cl s
138 1.473659 6 H s 111 -1.396981 4 C py
Vector 29 Occ=0.000000D+00 E= 7.213058D-02
MO Center= -6.0D-01, -5.0D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.564066 2 C s 109 -11.997020 4 C s
14 -10.890733 1 C s 46 4.488646 2 C pz
15 -4.353077 1 C px 178 3.599109 10 H s
111 -3.502638 4 C py 45 -3.335865 2 C py
44 -2.584993 2 C px 168 -2.368064 9 H s
Vector 30 Occ=0.000000D+00 E= 8.629517D-02
MO Center= -3.1D-01, -5.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.991534 4 C s 43 7.456085 2 C s
45 -4.125635 2 C py 111 -3.281267 4 C py
158 2.490926 8 H s 14 -1.861804 1 C s
16 1.851016 1 C py 17 -1.838428 1 C pz
128 -1.682133 5 H s 80 1.458261 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.371237D-02
MO Center= -3.9D-01, -4.6D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.508626 2 C s 45 2.461162 2 C py
16 -1.906597 1 C py 80 -1.901891 3 Cl s
17 -1.506255 1 C pz 168 -1.490154 9 H s
158 1.108226 8 H s 112 0.993283 4 C pz
111 -0.869026 4 C py 39 0.806750 2 C s
Vector 32 Occ=0.000000D+00 E= 1.069599D-01
MO Center= 1.8D-01, 3.9D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.726180 2 C s 14 -16.302497 1 C s
109 -11.284725 4 C s 15 -5.317372 1 C px
44 -4.564121 2 C px 80 -4.448807 3 Cl s
110 2.957630 4 C px 45 -2.673865 2 C py
128 2.683060 5 H s 82 2.341859 3 Cl py
Vector 33 Occ=0.000000D+00 E= 1.156046D-01
MO Center= 2.4D-01, -6.4D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.268332 4 C s 14 -9.691279 1 C s
44 -7.193153 2 C px 111 4.895944 4 C py
43 -4.848626 2 C s 15 -4.511939 1 C px
45 3.975230 2 C py 168 -3.275303 9 H s
128 3.186734 5 H s 46 -2.124630 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.202876D-01
MO Center= 4.5D-01, -3.2D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.033945 1 C s 44 8.550478 2 C px
109 -7.964530 4 C s 45 -3.658619 2 C py
43 -3.057671 2 C s 111 -2.672232 4 C py
158 -2.526058 8 H s 46 -2.245207 2 C pz
112 2.209269 4 C pz 110 -1.983783 4 C px
Vector 35 Occ=0.000000D+00 E= 1.252869D-01
MO Center= -2.2D-02, 2.3D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.503911 1 C s 109 -12.152280 4 C s
44 7.874096 2 C px 46 6.185363 2 C pz
111 -4.652618 4 C py 17 -4.336487 1 C pz
15 4.184262 1 C px 80 -4.197198 3 Cl s
158 3.727583 8 H s 43 3.567320 2 C s
Vector 36 Occ=0.000000D+00 E= 1.313886D-01
MO Center= -1.2D+00, -1.2D+00, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.624180 1 C s 109 4.976523 4 C s
46 -3.582518 2 C pz 158 -3.421362 8 H s
168 -3.087132 9 H s 178 -2.583461 10 H s
128 -2.155696 5 H s 16 -1.770283 1 C py
138 -1.605581 6 H s 80 1.572715 3 Cl s
Vector 37 Occ=0.000000D+00 E= 1.322787D-01
MO Center= 7.9D-02, 2.7D-02, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.275658 2 C s 80 -11.106587 3 Cl s
45 6.269012 2 C py 46 5.534103 2 C pz
83 3.166221 3 Cl pz 14 -2.869682 1 C s
44 2.763410 2 C px 17 -2.138229 1 C pz
112 -1.756118 4 C pz 16 -1.708299 1 C py
Vector 38 Occ=0.000000D+00 E= 1.478615D-01
MO Center= -5.8D-01, 2.5D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.108217 2 C s 148 -4.224740 7 H s
109 -3.678347 4 C s 16 3.281743 1 C py
178 -2.625645 10 H s 168 2.570447 9 H s
138 2.455168 6 H s 46 -2.200116 2 C pz
45 1.977889 2 C py 17 1.408527 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.522557D-01
MO Center= -6.0D-01, -1.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.754763 2 C s 14 22.314840 1 C s
178 6.658124 10 H s 15 3.506773 1 C px
158 -3.309824 8 H s 44 3.036364 2 C px
46 2.793754 2 C pz 148 -2.106861 7 H s
80 1.559800 3 Cl s 39 1.114532 2 C s
Vector 40 Occ=0.000000D+00 E= 1.545195D-01
MO Center= 4.0D-01, -7.9D-01, -5.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.066049 1 C s 109 -6.008005 4 C s
138 5.218497 6 H s 168 -4.477762 9 H s
17 -3.986885 1 C pz 128 3.671043 5 H s
110 -3.502922 4 C px 148 -3.334693 7 H s
44 3.071562 2 C px 80 -3.076760 3 Cl s
Vector 41 Occ=0.000000D+00 E= 1.593604D-01
MO Center= -1.5D-01, -5.4D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.717687 4 C s 14 -15.628716 1 C s
43 -10.530571 2 C s 110 -6.857880 4 C px
15 -6.113931 1 C px 44 -5.708271 2 C px
148 -4.875561 7 H s 138 4.217001 6 H s
80 3.643334 3 Cl s 16 3.585627 1 C py
Vector 42 Occ=0.000000D+00 E= 1.669664D-01
MO Center= 9.8D-01, -1.1D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.649819 2 C s 109 -16.206360 4 C s
14 -11.042252 1 C s 138 8.214401 6 H s
111 -7.911056 4 C py 128 -7.574639 5 H s
110 -5.558909 4 C px 80 -5.151805 3 Cl s
46 3.321189 2 C pz 148 2.770241 7 H s
Vector 43 Occ=0.000000D+00 E= 1.821799D-01
MO Center= -6.1D-01, -1.3D+00, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.740116 2 C s 109 -11.133681 4 C s
110 5.457380 4 C px 158 -4.805418 8 H s
128 4.692717 5 H s 148 4.402078 7 H s
80 -4.059866 3 Cl s 138 -3.256241 6 H s
45 -2.833576 2 C py 17 2.787975 1 C pz
Vector 44 Occ=0.000000D+00 E= 1.907008D-01
MO Center= -9.0D-01, -4.0D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.789081 4 C s 43 -17.362484 2 C s
14 9.068277 1 C s 80 -7.334173 3 Cl s
45 6.929835 2 C py 168 6.746504 9 H s
110 -4.488814 4 C px 148 -3.896134 7 H s
16 3.580863 1 C py 128 -3.534545 5 H s
Vector 45 Occ=0.000000D+00 E= 2.099037D-01
MO Center= -1.2D+00, -9.9D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.548140 2 C s 14 -12.747986 1 C s
109 -10.401243 4 C s 80 -6.008254 3 Cl s
15 -4.162444 1 C px 44 -3.515689 2 C px
105 -3.122462 4 C s 127 2.421676 5 H s
158 -2.405260 8 H s 46 2.243003 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.239808D-01
MO Center= -4.8D-01, -4.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.413551 2 C s 109 -29.989407 4 C s
14 -26.399313 1 C s 46 10.172911 2 C pz
80 -8.622962 3 Cl s 45 -6.844181 2 C py
44 -6.192257 2 C px 15 -5.602663 1 C px
178 5.009188 10 H s 110 4.325917 4 C px
Vector 47 Occ=0.000000D+00 E= 2.433275D-01
MO Center= -3.5D-01, -1.9D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.044290 3 Cl s 109 -10.913029 4 C s
43 -9.341600 2 C s 14 9.008452 1 C s
45 -7.899617 2 C py 46 -4.538050 2 C pz
111 -4.351619 4 C py 105 4.034390 4 C s
82 -3.710876 3 Cl py 16 -3.375088 1 C py
Vector 48 Occ=0.000000D+00 E= 2.539768D-01
MO Center= -2.5D-01, -3.6D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.214263 2 C s 14 -11.305155 1 C s
80 -8.664724 3 Cl s 110 4.160819 4 C px
44 -3.752766 2 C px 138 -3.516824 6 H s
177 -3.471964 10 H s 15 -3.073408 1 C px
128 2.637092 5 H s 82 2.293825 3 Cl py
Vector 49 Occ=0.000000D+00 E= 2.708837D-01
MO Center= 1.4D-01, -7.4D-01, -3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.838134 2 C s 14 -11.814080 1 C s
109 -6.087329 4 C s 110 -6.018623 4 C px
44 5.178653 2 C px 80 -5.156365 3 Cl s
111 -4.474265 4 C py 138 4.208953 6 H s
128 -4.102932 5 H s 10 -3.608973 1 C s
Vector 50 Occ=0.000000D+00 E= 2.938616D-01
MO Center= -3.7D-01, -4.6D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.487318 1 C s 43 -14.302357 2 C s
39 -6.524440 2 C s 10 4.615187 1 C s
15 4.245704 1 C px 45 -4.061015 2 C py
105 3.946302 4 C s 109 -3.829861 4 C s
157 -3.315623 8 H s 178 3.240656 10 H s
Vector 51 Occ=0.000000D+00 E= 3.123321D-01
MO Center= -7.2D-01, -7.7D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.220074 1 C s 43 -13.866654 2 C s
109 10.547500 4 C s 10 8.096126 1 C s
110 -6.590581 4 C px 147 -4.345097 7 H s
127 -4.158706 5 H s 45 4.058876 2 C py
138 3.791827 6 H s 148 -3.318641 7 H s
Vector 52 Occ=0.000000D+00 E= 3.378572D-01
MO Center= -3.8D-01, -3.8D-01, -6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.876537 2 C s 109 -27.329072 4 C s
80 -17.030382 3 Cl s 177 -6.372276 10 H s
46 5.425749 2 C pz 110 5.188940 4 C px
39 4.881561 2 C s 157 -4.735344 8 H s
14 -4.091036 1 C s 105 -3.960187 4 C s
Vector 53 Occ=0.000000D+00 E= 4.155255D-01
MO Center= -6.2D-01, 1.9D-02, -8.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.427449 1 C s 43 -5.942426 2 C s
105 -5.017899 4 C s 80 2.778185 3 Cl s
6 -2.663243 1 C s 167 -2.360381 9 H s
109 2.343120 4 C s 16 -2.039993 1 C py
168 -1.824945 9 H s 39 1.764271 2 C s
Vector 54 Occ=0.000000D+00 E= 4.256922D-01
MO Center= -1.8D-01, 5.1D-01, 8.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.566025 2 C s 14 -8.554571 1 C s
109 -7.938698 4 C s 64 3.813969 3 Cl s
39 -3.496340 2 C s 80 -3.267753 3 Cl s
10 -2.383499 1 C s 105 -2.079046 4 C s
82 1.733028 3 Cl py 78 -1.623302 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.356916D-01
MO Center= -5.3D-01, -3.0D-01, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.973303 2 C s 109 -13.716515 4 C s
105 -6.178907 4 C s 80 -5.498905 3 Cl s
46 5.106189 2 C pz 10 -3.644933 1 C s
45 -3.524044 2 C py 14 -3.152435 1 C s
157 -2.768981 8 H s 111 -2.524461 4 C py
Vector 56 Occ=0.000000D+00 E= 4.376169D-01
MO Center= 3.7D-01, -2.9D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.819095 2 C s 14 -8.791436 1 C s
44 -5.435220 2 C px 128 5.110433 5 H s
105 -4.897970 4 C s 110 4.882198 4 C px
111 4.169123 4 C py 138 -3.283372 6 H s
127 2.520041 5 H s 15 -2.482836 1 C px
Vector 57 Occ=0.000000D+00 E= 4.706143D-01
MO Center= -1.2D-01, 1.9D-01, 7.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.776218 1 C s 109 4.160551 4 C s
14 3.318935 1 C s 46 -2.689697 2 C pz
39 -2.453884 2 C s 158 -2.150829 8 H s
17 1.996151 1 C pz 178 -1.737748 10 H s
177 -1.697671 10 H s 147 -1.609052 7 H s
Vector 58 Occ=0.000000D+00 E= 4.850069D-01
MO Center= 3.3D-01, -8.4D-02, 3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.198983 2 C s 14 -12.915503 1 C s
105 -6.766601 4 C s 80 -6.158988 3 Cl s
39 4.468138 2 C s 10 -3.937405 1 C s
44 -3.862173 2 C px 46 2.672635 2 C pz
15 -2.165379 1 C px 101 2.121123 4 C s
Vector 59 Occ=0.000000D+00 E= 4.901601D-01
MO Center= 1.7D-01, 1.4D-01, 3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.456958 2 C s 109 -15.075580 4 C s
10 -3.577987 1 C s 45 -3.513762 2 C py
14 -3.328987 1 C s 80 -2.924391 3 Cl s
39 2.778426 2 C s 46 2.052338 2 C pz
78 1.780500 3 Cl py 128 1.748176 5 H s
Vector 60 Occ=0.000000D+00 E= 4.995200D-01
MO Center= 1.2D-01, -2.0D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.807234 2 C s 109 -3.861594 4 C s
10 -3.547625 1 C s 138 2.981721 6 H s
105 2.822157 4 C s 46 -2.534538 2 C pz
110 -1.935232 4 C px 137 1.929805 6 H s
80 1.530507 3 Cl s 101 -1.454326 4 C s
Vector 61 Occ=0.000000D+00 E= 5.112213D-01
MO Center= 8.9D-02, -2.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.723730 2 C s 10 -9.729856 1 C s
43 -9.588842 2 C s 14 7.893943 1 C s
105 -6.650857 4 C s 109 5.160659 4 C s
46 -3.744572 2 C pz 35 -3.555137 2 C s
6 2.704785 1 C s 138 -2.544671 6 H s
Vector 62 Occ=0.000000D+00 E= 5.142855D-01
MO Center= -4.3D-01, 1.7D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.828613 1 C s 109 7.239271 4 C s
14 -6.124219 1 C s 46 -4.544816 2 C pz
43 -3.907379 2 C s 44 -2.796141 2 C px
80 2.785751 3 Cl s 17 2.562356 1 C pz
40 2.559180 2 C px 6 -2.157678 1 C s
Vector 63 Occ=0.000000D+00 E= 5.255813D-01
MO Center= 2.8D-01, -1.4D-01, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.332243 1 C s 43 -5.991897 2 C s
109 5.003830 4 C s 44 4.167370 2 C px
46 -3.386836 2 C pz 178 -3.015872 10 H s
10 -2.935048 1 C s 41 2.382115 2 C py
105 2.365035 4 C s 177 -2.311657 10 H s
Vector 64 Occ=0.000000D+00 E= 5.528103D-01
MO Center= 1.5D-01, -1.0D+00, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.201866 2 C s 14 -11.365955 1 C s
105 -10.082615 4 C s 80 -4.878467 3 Cl s
15 -3.405893 1 C px 101 3.353995 4 C s
109 -3.161975 4 C s 137 2.396541 6 H s
10 -2.340331 1 C s 46 2.220729 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.565202D-01
MO Center= 2.2D-02, 9.1D-02, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.673733 2 C s 80 -6.109028 3 Cl s
43 6.020270 2 C s 177 -2.998485 10 H s
35 -2.703692 2 C s 64 2.523681 3 Cl s
158 -2.088996 8 H s 147 -1.888516 7 H s
12 1.869314 1 C py 105 -1.786920 4 C s
Vector 66 Occ=0.000000D+00 E= 5.684785D-01
MO Center= -2.7D-01, -6.1D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.661854 2 C s 109 -10.312397 4 C s
10 -8.424571 1 C s 14 -7.180432 1 C s
64 -4.419959 3 Cl s 45 -3.181198 2 C py
44 -2.972398 2 C px 6 2.939775 1 C s
15 -2.563671 1 C px 110 2.488789 4 C px
Vector 67 Occ=0.000000D+00 E= 5.761426D-01
MO Center= -4.9D-01, -7.3D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.971978 2 C s 80 -4.486207 3 Cl s
43 2.780030 2 C s 148 -2.572178 7 H s
16 2.347116 1 C py 110 -2.170901 4 C px
46 2.094126 2 C pz 157 -1.794987 8 H s
14 1.763721 1 C s 44 1.717251 2 C px
Vector 68 Occ=0.000000D+00 E= 5.889433D-01
MO Center= -9.0D-01, -1.9D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.730374 2 C s 10 -7.447098 1 C s
105 -2.926943 4 C s 177 -2.784600 10 H s
157 2.610473 8 H s 6 2.418283 1 C s
35 -2.224407 2 C s 147 2.069958 7 H s
12 -1.976488 1 C py 43 1.944763 2 C s
Vector 69 Occ=0.000000D+00 E= 5.967749D-01
MO Center= -8.3D-01, -9.2D-01, -4.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.529368 2 C s 109 -5.581378 4 C s
105 -5.059099 4 C s 10 3.670729 1 C s
111 -2.875679 4 C py 167 -2.841114 9 H s
168 2.816056 9 H s 11 -2.596169 1 C px
64 -2.414505 3 Cl s 128 -2.334308 5 H s
Vector 70 Occ=0.000000D+00 E= 6.029038D-01
MO Center= -7.3D-01, -4.1D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.163240 1 C s 44 -3.081811 2 C px
39 -3.010360 2 C s 105 -2.704151 4 C s
11 2.395308 1 C px 147 2.261822 7 H s
178 2.243549 10 H s 12 -2.216930 1 C py
14 -2.223351 1 C s 148 -2.135651 7 H s
Vector 71 Occ=0.000000D+00 E= 6.139665D-01
MO Center= -2.1D-01, -6.8D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.304480 2 C s 10 -5.464116 1 C s
80 -4.155015 3 Cl s 43 4.062041 2 C s
105 -3.855676 4 C s 14 -3.330515 1 C s
35 -2.557048 2 C s 167 2.394722 9 H s
106 -2.378771 4 C px 177 -2.381096 10 H s
Vector 72 Occ=0.000000D+00 E= 6.199238D-01
MO Center= -2.3D-04, -3.0D-01, -5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.923924 2 C s 64 -3.882832 3 Cl s
177 -3.105677 10 H s 14 -2.846150 1 C s
43 2.238051 2 C s 42 -2.190189 2 C pz
35 -1.860929 2 C s 105 -1.754230 4 C s
80 1.693563 3 Cl s 147 -1.478953 7 H s
Vector 73 Occ=0.000000D+00 E= 6.297773D-01
MO Center= 1.5D-01, -5.8D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.237637 2 C s 109 -8.030712 4 C s
39 7.490581 2 C s 64 -6.753623 3 Cl s
14 -5.878000 1 C s 177 -4.045116 10 H s
107 -2.906795 4 C py 10 -2.606487 1 C s
127 -2.467160 5 H s 63 2.376384 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.467202D-01
MO Center= -5.2D-02, -1.1D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.643965 2 C s 109 -13.187120 4 C s
39 10.069494 2 C s 14 -8.425719 1 C s
110 5.536070 4 C px 105 -4.485936 4 C s
127 4.183237 5 H s 137 -4.140563 6 H s
64 -4.061178 3 Cl s 106 3.787639 4 C px
Vector 75 Occ=0.000000D+00 E= 6.771030D-01
MO Center= -2.2D-01, -4.9D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.581564 1 C s 109 -8.177963 4 C s
105 7.050563 4 C s 64 -5.847011 3 Cl s
80 5.848313 3 Cl s 43 -4.854879 2 C s
39 -4.537885 2 C s 45 -4.069091 2 C py
41 3.348652 2 C py 10 2.928423 1 C s
Vector 76 Occ=0.000000D+00 E= 6.954981D-01
MO Center= -7.3D-01, -3.4D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.748459 1 C s 105 -8.949307 4 C s
39 8.681619 2 C s 80 -7.328239 3 Cl s
10 6.301450 1 C s 157 -4.859337 8 H s
43 4.167102 2 C s 147 -4.040961 7 H s
41 -3.152365 2 C py 107 -3.069426 4 C py
Vector 77 Occ=0.000000D+00 E= 7.319830D-01
MO Center= -3.0D-01, -4.8D-01, -4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.730536 2 C s 39 -15.312027 2 C s
109 -12.883938 4 C s 10 11.471300 1 C s
14 -10.481276 1 C s 80 -5.350940 3 Cl s
40 4.295007 2 C px 35 4.222810 2 C s
177 -3.093053 10 H s 15 -2.820155 1 C px
Vector 78 Occ=0.000000D+00 E= 7.397478D-01
MO Center= -3.1D-02, -2.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.798420 2 C s 109 -10.244206 4 C s
39 -8.736702 2 C s 80 -7.217053 3 Cl s
105 5.104225 4 C s 64 4.474220 3 Cl s
10 -4.197446 1 C s 35 3.279457 2 C s
46 2.631505 2 C pz 110 2.460185 4 C px
Vector 79 Occ=0.000000D+00 E= 7.875470D-01
MO Center= 9.6D-03, -1.6D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.113587 2 C s 105 -3.585406 4 C s
109 3.090538 4 C s 43 -2.750704 2 C s
107 -2.518217 4 C py 12 2.038226 1 C py
40 2.038755 2 C px 106 -1.957402 4 C px
10 1.624696 1 C s 111 1.598846 4 C py
Vector 80 Occ=0.000000D+00 E= 8.077246D-01
MO Center= -3.9D-01, 9.5D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.131445 2 C s 14 -11.584627 1 C s
39 -10.618489 2 C s 10 8.589335 1 C s
80 -3.845903 3 Cl s 11 2.921077 1 C px
35 2.711544 2 C s 15 -2.489638 1 C px
64 2.472304 3 Cl s 6 -2.242370 1 C s
Vector 81 Occ=0.000000D+00 E= 8.591026D-01
MO Center= -4.2D-01, -5.5D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.514228 2 C s 109 -6.159398 4 C s
39 -5.572964 2 C s 64 3.549283 3 Cl s
105 3.362170 4 C s 14 -3.053797 1 C s
80 -2.608820 3 Cl s 42 -1.790921 2 C pz
35 1.598786 2 C s 40 -1.466314 2 C px
Vector 82 Occ=0.000000D+00 E= 8.849470D-01
MO Center= -4.6D-02, -1.9D-02, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.523613 2 C s 64 7.509070 3 Cl s
39 -6.650472 2 C s 80 -3.477795 3 Cl s
109 -2.814341 4 C s 63 -2.744472 3 Cl s
14 -2.098612 1 C s 35 1.867135 2 C s
78 -1.670048 3 Cl py 90 -1.673471 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.085672D-01
MO Center= -2.5D-01, -5.8D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.673859 2 C s 64 -2.885126 3 Cl s
109 -2.800679 4 C s 105 2.062436 4 C s
41 1.891338 2 C py 110 1.759121 4 C px
106 -1.554248 4 C px 42 -1.397812 2 C pz
40 1.302513 2 C px 176 -1.146041 10 H s
Vector 84 Occ=0.000000D+00 E= 9.464627D-01
MO Center= -1.1D-01, -1.2D+00, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.017907 2 C s 40 -2.496617 2 C px
109 -2.483622 4 C s 106 2.341108 4 C px
107 1.782438 4 C py 136 -1.577609 6 H s
80 -1.550090 3 Cl s 10 -1.270676 1 C s
42 -1.206173 2 C pz 12 -1.192662 1 C py
Vector 85 Occ=0.000000D+00 E= 9.775389D-01
MO Center= -1.3D-01, -8.4D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.189428 2 C s 10 -3.894351 1 C s
109 -3.073923 4 C s 64 -2.517907 3 Cl s
14 1.819386 1 C s 41 -1.499939 2 C py
40 -1.453183 2 C px 11 -1.445638 1 C px
42 1.441601 2 C pz 58 -1.320257 2 C dzz
Vector 86 Occ=0.000000D+00 E= 1.004687D+00
MO Center= -2.6D-01, -1.0D+00, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.933986 2 C s 109 -3.426772 4 C s
80 -2.258296 3 Cl s 40 -1.979176 2 C px
46 1.850888 2 C pz 111 -1.442679 4 C py
11 -1.325869 1 C px 128 -1.006172 5 H s
146 -0.893805 7 H s 25 -0.768354 1 C dxy
Vector 87 Occ=0.000000D+00 E= 1.040285D+00
MO Center= -2.8D-01, -4.4D-01, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.467524 1 C s 43 -3.421588 2 C s
64 -2.713068 3 Cl s 6 -2.306577 1 C s
39 -1.853153 2 C s 109 1.782526 4 C s
105 1.666613 4 C s 29 -1.395345 1 C dzz
27 -1.349949 1 C dyy 42 1.335807 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.069585D+00
MO Center= -1.1D-02, -9.6D-01, -6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.746097 2 C s 64 -4.931647 3 Cl s
42 4.326723 2 C pz 43 2.937410 2 C s
109 -2.277525 4 C s 35 -2.088989 2 C s
10 -1.731947 1 C s 107 -1.694451 4 C py
176 1.629923 10 H s 13 -1.591756 1 C pz
Vector 89 Occ=0.000000D+00 E= 1.094534D+00
MO Center= -6.9D-01, -3.3D-01, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.685993 2 C s 105 -5.379345 4 C s
109 -4.174927 4 C s 14 -4.119389 1 C s
46 2.502137 2 C pz 80 -2.320611 3 Cl s
39 1.811208 2 C s 101 1.784609 4 C s
12 -1.666357 1 C py 106 1.483584 4 C px
Vector 90 Occ=0.000000D+00 E= 1.123198D+00
MO Center= -3.9D-01, -8.6D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.147390 1 C s 64 3.927001 3 Cl s
43 -2.418362 2 C s 40 -2.308507 2 C px
44 1.999236 2 C px 80 -1.738010 3 Cl s
109 -1.555768 4 C s 39 -1.521747 2 C s
46 1.405740 2 C pz 63 -1.327722 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.150004D+00
MO Center= -4.5D-01, -5.5D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.240435 2 C s 41 4.727282 2 C py
42 -4.144104 2 C pz 109 -4.145103 4 C s
105 4.070888 4 C s 39 -3.142196 2 C s
13 2.476746 1 C pz 64 -2.450844 3 Cl s
12 -2.107744 1 C py 107 1.740938 4 C py
Vector 92 Occ=0.000000D+00 E= 1.171105D+00
MO Center= -7.8D-01, -5.6D-01, -3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.124707 4 C s 13 3.214223 1 C pz
101 -2.734992 4 C s 41 -2.470292 2 C py
119 -2.146102 4 C dxx 12 1.989576 1 C py
39 -1.841631 2 C s 156 -1.824179 8 H s
166 1.644225 9 H s 124 -1.598282 4 C dzz
Vector 93 Occ=0.000000D+00 E= 1.191105D+00
MO Center= -9.7D-01, -3.4D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.142887 2 C s 39 8.213509 2 C s
10 -6.906643 1 C s 105 -5.806805 4 C s
14 -4.552751 1 C s 109 -4.512153 4 C s
64 -3.878142 3 Cl s 80 -3.142939 3 Cl s
6 2.928292 1 C s 46 2.846856 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.223673D+00
MO Center= -6.7D-01, -6.1D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.849956 4 C s 10 3.749307 1 C s
41 -2.730220 2 C py 12 2.238781 1 C py
6 -1.636766 1 C s 109 1.597521 4 C s
29 -1.565964 1 C dzz 11 1.342370 1 C px
123 1.270303 4 C dyz 42 -1.257649 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.252987D+00
MO Center= -3.2D-01, -6.4D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.558382 2 C s 105 -8.257012 4 C s
10 4.848221 1 C s 101 4.419935 4 C s
14 -4.155971 1 C s 109 -4.150664 4 C s
124 3.137013 4 C dzz 119 2.854370 4 C dxx
64 -2.639814 3 Cl s 122 2.529643 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.265671D+00
MO Center= -1.5D-01, -8.6D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.184971 2 C s 105 -5.164318 4 C s
14 -4.460214 1 C s 107 -3.021043 4 C py
109 -2.228661 4 C s 176 -2.014486 10 H s
46 1.983300 2 C pz 101 1.581237 4 C s
58 1.523406 2 C dzz 42 -1.396403 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.292629D+00
MO Center= -6.5D-01, -7.1D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.599018 2 C s 10 -9.054418 1 C s
109 -6.919266 4 C s 14 -5.489990 1 C s
39 5.167338 2 C s 105 -4.733641 4 C s
80 -3.665287 3 Cl s 11 -3.535714 1 C px
6 2.628798 1 C s 27 2.632527 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.304446D+00
MO Center= -4.3D-01, -6.4D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.510462 2 C s 109 -6.035888 4 C s
10 -5.685416 1 C s 39 -4.963148 2 C s
14 -3.595759 1 C s 40 -3.327265 2 C px
11 -3.254381 1 C px 105 3.102102 4 C s
110 2.701110 4 C px 35 2.652174 2 C s
Vector 99 Occ=0.000000D+00 E= 1.321758D+00
MO Center= -5.7D-01, -6.8D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.032517 4 C s 39 -7.928692 2 C s
109 -6.866864 4 C s 41 4.483033 2 C py
10 -3.624582 1 C s 107 2.967617 4 C py
45 -2.663829 2 C py 106 -2.478071 4 C px
43 2.401720 2 C s 137 1.673644 6 H s
Vector 100 Occ=0.000000D+00 E= 1.356137D+00
MO Center= -6.2D-01, -5.1D-01, -5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.978764 2 C px 39 -4.091918 2 C s
6 2.399391 1 C s 24 2.249769 1 C dxx
44 -2.056763 2 C px 58 1.926183 2 C dzz
176 -1.696554 10 H s 14 -1.622614 1 C s
127 -1.594993 5 H s 27 1.538442 1 C dyy
Vector 101 Occ=0.000000D+00 E= 1.378333D+00
MO Center= -5.4D-01, -4.3D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.332969 2 C s 43 -5.708333 2 C s
119 -2.726919 4 C dxx 6 -2.521498 1 C s
24 -2.497724 1 C dxx 64 -2.317472 3 Cl s
146 2.305460 7 H s 58 -2.234143 2 C dzz
27 -2.171633 1 C dyy 136 2.084993 6 H s
Vector 102 Occ=0.000000D+00 E= 1.401193D+00
MO Center= -4.9D-01, -5.9D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.286071 1 C s 35 2.048589 2 C s
53 2.031599 2 C dxx 11 -1.982403 1 C px
14 -1.926038 1 C s 106 -1.866338 4 C px
105 1.815397 4 C s 123 1.672517 4 C dyz
39 -1.469469 2 C s 55 -1.421910 2 C dxz
Vector 103 Occ=0.000000D+00 E= 1.432824D+00
MO Center= -3.4D-01, -9.9D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.681317 1 C s 39 -5.598496 2 C s
101 -3.335572 4 C s 105 2.929665 4 C s
122 -2.910182 4 C dyy 43 -2.330203 2 C s
56 2.308753 2 C dyy 119 -2.245611 4 C dxx
120 2.152782 4 C dxy 41 -2.141184 2 C py
Vector 104 Occ=0.000000D+00 E= 1.456193D+00
MO Center= -2.5D-01, -6.5D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.347218 2 C s 105 -2.973419 4 C s
6 -2.380351 1 C s 24 -2.029166 1 C dxx
57 2.006815 2 C dyz 29 -1.871946 1 C dzz
56 -1.684663 2 C dyy 35 -1.554039 2 C s
40 -1.539210 2 C px 122 1.525677 4 C dyy
Vector 105 Occ=0.000000D+00 E= 1.471941D+00
MO Center= -3.9D-01, -4.6D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.522405 2 C s 10 -8.055469 1 C s
39 7.544257 2 C s 109 -4.541795 4 C s
29 3.838573 1 C dzz 14 -3.773588 1 C s
6 3.667049 1 C s 177 -3.224231 10 H s
80 -2.843005 3 Cl s 24 2.561100 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.487873D+00
MO Center= -1.2D+00, -5.1D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.748977 8 H s 14 -2.953223 1 C s
13 -2.725693 1 C pz 157 2.289712 8 H s
29 -2.110124 1 C dzz 146 -2.104016 7 H s
164 -2.059785 8 H pz 109 1.985040 4 C s
176 -1.991879 10 H s 9 -1.836688 1 C pz
Vector 107 Occ=0.000000D+00 E= 1.507310D+00
MO Center= -2.4D-01, -1.0D+00, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.507705 2 C s 10 -6.677996 1 C s
43 -6.083774 2 C s 35 -3.938624 2 C s
126 3.549062 5 H s 58 -3.268382 2 C dzz
56 -3.196028 2 C dyy 120 -2.798609 4 C dxy
6 2.730081 1 C s 11 -2.640218 1 C px
Vector 108 Occ=0.000000D+00 E= 1.518652D+00
MO Center= -1.9D-01, -8.8D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.755947 2 C s 14 -7.583158 1 C s
105 -5.997865 4 C s 10 5.375207 1 C s
6 -3.049678 1 C s 166 2.599399 9 H s
39 2.501660 2 C s 27 -2.430853 1 C dyy
80 -2.442019 3 Cl s 29 -2.173914 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.535261D+00
MO Center= -6.0D-01, -7.2D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.830936 1 C s 166 4.221598 9 H s
105 3.132326 4 C s 6 -2.939928 1 C s
25 -2.834049 1 C dxy 27 -2.521238 1 C dyy
12 2.350598 1 C py 43 -2.300721 2 C s
24 -2.025703 1 C dxx 29 -2.018094 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.559080D+00
MO Center= 1.3D-01, -7.8D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.991654 4 C s 109 -6.801889 4 C s
43 5.286572 2 C s 122 -4.373393 4 C dyy
101 -2.675915 4 C s 35 2.514100 2 C s
126 2.439163 5 H s 176 -2.447074 10 H s
58 2.277252 2 C dzz 39 -2.255740 2 C s
Vector 111 Occ=0.000000D+00 E= 1.598636D+00
MO Center= -6.6D-01, -4.8D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.734275 2 C s 109 -8.850581 4 C s
39 -6.777266 2 C s 10 6.275034 1 C s
35 4.814613 2 C s 80 -4.455871 3 Cl s
176 -4.181519 10 H s 14 -3.927257 1 C s
58 3.922579 2 C dzz 53 3.252638 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.616374D+00
MO Center= -4.3D-01, -5.1D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.477272 2 C s 10 -7.980074 1 C s
105 -4.194351 4 C s 56 -3.256057 2 C dyy
43 -3.219571 2 C s 35 -2.929384 2 C s
58 -2.891774 2 C dzz 109 2.686714 4 C s
54 -2.395428 2 C dxy 53 -2.131001 2 C dxx
Vector 113 Occ=0.000000D+00 E= 1.639283D+00
MO Center= -1.2D+00, -3.5D-01, -5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.432347 2 C s 14 8.977371 1 C s
43 -6.569081 2 C s 105 -6.555902 4 C s
35 -4.596881 2 C s 58 -3.772883 2 C dzz
55 3.083888 2 C dxz 176 2.922158 10 H s
56 -2.886297 2 C dyy 11 -2.822344 1 C px
Vector 114 Occ=0.000000D+00 E= 1.693580D+00
MO Center= -7.8D-01, -8.4D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.514192 1 C s 10 -5.268371 1 C s
14 5.230818 1 C s 39 4.813022 2 C s
27 4.235843 1 C dyy 146 -4.027305 7 H s
136 3.856086 6 H s 109 -3.717586 4 C s
119 -3.260354 4 C dxx 29 3.062310 1 C dzz
Vector 115 Occ=0.000000D+00 E= 1.772477D+00
MO Center= -9.4D-02, -6.7D-01, -3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.395001 5 H s 101 4.279214 4 C s
64 -3.922439 3 Cl s 39 3.769046 2 C s
136 -3.442339 6 H s 119 3.391793 4 C dxx
53 -3.315385 2 C dxx 122 3.299648 4 C dyy
120 3.088215 4 C dxy 55 -2.326865 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.805424D+00
MO Center= 5.4D-01, 9.2D-01, 5.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.512599 3 Cl s 80 -6.436586 3 Cl s
39 -5.743154 2 C s 95 -4.960971 3 Cl dzz
90 -4.863383 3 Cl dxx 93 -4.857894 3 Cl dyy
43 2.759880 2 C s 35 2.410605 2 C s
58 1.827006 2 C dzz 63 -1.828959 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.354862D+00
MO Center= 4.1D-01, 9.0D-01, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.064272 1 C s 39 1.967226 2 C s
74 1.929578 3 Cl px 71 -1.730845 3 Cl px
10 -1.340856 1 C s 77 -1.149787 3 Cl px
109 -1.061253 4 C s 44 0.800566 2 C px
35 -0.680910 2 C s 65 0.675408 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.369130D+00
MO Center= 5.9D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.916428 2 C s 109 -2.307408 4 C s
76 1.745213 3 Cl pz 73 -1.564964 3 Cl pz
75 -1.339205 3 Cl py 39 -1.317073 2 C s
72 1.186763 3 Cl py 80 -1.073258 3 Cl s
79 -1.065401 3 Cl pz 46 0.884826 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.448981D+00
MO Center= 4.9D-01, 8.7D-01, 4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.180706 2 C s 39 3.145200 2 C s
14 -2.238661 1 C s 10 -1.973680 1 C s
109 -1.602892 4 C s 105 -1.421736 4 C s
46 1.116330 2 C pz 85 0.936677 3 Cl dxy
6 0.737913 1 C s 176 -0.681686 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474391D+00
MO Center= 5.2D-01, 8.8D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.789987 2 C s 105 -2.307799 4 C s
80 -1.817496 3 Cl s 10 1.272962 1 C s
41 -1.124515 2 C py 109 -1.039691 4 C s
46 0.912784 2 C pz 86 -0.899678 3 Cl dxz
88 0.846043 3 Cl dyz 39 0.817770 2 C s
Vector 121 Occ=0.000000D+00 E= 2.507433D+00
MO Center= 5.2D-01, 8.6D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.058868 1 C s 43 -1.972068 2 C s
75 1.602390 3 Cl py 80 1.545339 3 Cl s
42 1.511734 2 C pz 72 -1.153306 3 Cl py
76 1.087311 3 Cl pz 86 -1.048559 3 Cl dxz
45 -0.918524 2 C py 73 -0.776807 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 2.538817D+00
MO Center= 8.6D-02, 6.9D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.536980 2 C s 40 -1.384186 2 C px
10 -1.300920 1 C s 156 1.302667 8 H s
43 1.103255 2 C s 80 -1.049091 3 Cl s
85 0.970028 3 Cl dxy 86 0.855302 3 Cl dxz
88 -0.854260 3 Cl dyz 91 -0.822379 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.587716D+00
MO Center= 5.1D-01, 7.5D-01, 3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.289612 2 C s 105 -1.502026 4 C s
64 -1.212568 3 Cl s 41 -1.110014 2 C py
95 1.086178 3 Cl dzz 42 1.022195 2 C pz
110 0.937370 4 C px 56 -0.846485 2 C dyy
44 -0.790755 2 C px 89 -0.784191 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.662086D+00
MO Center= -9.7D-01, -1.4D-01, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.956400 2 C s 109 -3.298142 4 C s
39 -3.057121 2 C s 14 -2.884185 1 C s
146 -2.717605 7 H s 176 2.535012 10 H s
13 -1.911255 1 C pz 156 1.803105 8 H s
166 -1.681366 9 H s 6 1.430047 1 C s
Vector 125 Occ=0.000000D+00 E= 2.735940D+00
MO Center= 1.4D-01, -5.7D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.248505 2 C s 109 -5.105527 4 C s
64 -4.532884 3 Cl s 136 -2.800476 6 H s
39 2.446171 2 C s 126 -2.409258 5 H s
101 2.175954 4 C s 166 2.113286 9 H s
41 1.589000 2 C py 45 -1.488267 2 C py
Vector 126 Occ=0.000000D+00 E= 2.747076D+00
MO Center= -1.8D-01, 1.8D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.791597 2 C s 64 -2.744447 3 Cl s
166 -2.211710 9 H s 136 2.015629 6 H s
14 -1.930766 1 C s 43 1.727229 2 C s
42 1.487268 2 C pz 12 -1.327891 1 C py
146 1.309592 7 H s 40 1.238923 2 C px
Vector 127 Occ=0.000000D+00 E= 2.805526D+00
MO Center= -7.3D-02, -8.4D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.134786 5 H s 64 2.866447 3 Cl s
43 -2.157920 2 C s 101 1.746533 4 C s
146 1.722032 7 H s 10 -1.707418 1 C s
14 1.315749 1 C s 12 -1.245892 1 C py
136 -1.209854 6 H s 119 1.090735 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.822681D+00
MO Center= 2.6D-01, -9.7D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.337436 3 Cl s 39 -2.419365 2 C s
176 2.402519 10 H s 43 2.212936 2 C s
126 -1.482528 5 H s 101 1.463535 4 C s
136 -1.461789 6 H s 156 -1.268083 8 H s
41 -1.253183 2 C py 104 1.186954 4 C pz
Vector 129 Occ=0.000000D+00 E= 2.888279D+00
MO Center= 1.7D-01, -1.1D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.258618 6 H s 126 3.135561 5 H s
106 2.732072 4 C px 146 2.439634 7 H s
110 -1.929309 4 C px 39 1.721019 2 C s
43 -1.617123 2 C s 138 1.515496 6 H s
14 1.479686 1 C s 102 1.301062 4 C px
Vector 130 Occ=0.000000D+00 E= 2.957375D+00
MO Center= -5.1D-01, -6.0D-01, -6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.052994 1 C s 43 -3.902654 2 C s
166 2.934605 9 H s 10 -2.398883 1 C s
176 2.070394 10 H s 136 1.929237 6 H s
126 1.637767 5 H s 109 1.616791 4 C s
101 -1.479478 4 C s 40 -1.362907 2 C px
Vector 131 Occ=0.000000D+00 E= 2.967468D+00
MO Center= -2.6D-01, -5.6D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.407832 10 H s 43 3.316054 2 C s
156 -2.898579 8 H s 14 -2.485403 1 C s
35 -1.664017 2 C s 101 1.499495 4 C s
53 -1.353980 2 C dxx 6 1.259310 1 C s
136 -1.248440 6 H s 122 1.147221 4 C dyy
Vector 132 Occ=0.000000D+00 E= 3.025975D+00
MO Center= -4.2D-01, -6.7D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.697611 1 C s 156 -2.653743 8 H s
166 -1.692132 9 H s 105 -1.062150 4 C s
126 1.044841 5 H s 146 -1.047580 7 H s
14 -1.018207 1 C s 6 0.988244 1 C s
164 0.943434 8 H pz 122 -0.901364 4 C dyy
Vector 133 Occ=0.000000D+00 E= 3.140939D+00
MO Center= -4.3D-01, -7.1D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.334324 7 H s 136 1.648221 6 H s
105 -1.451326 4 C s 43 1.380066 2 C s
12 -1.235805 1 C py 80 -1.102096 3 Cl s
10 -1.053104 1 C s 25 0.760622 1 C dxy
126 0.747449 5 H s 166 -0.748183 9 H s
Vector 134 Occ=0.000000D+00 E= 3.194267D+00
MO Center= -6.0D-01, -8.2D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.574578 2 C s 109 -1.922484 4 C s
146 -1.520403 7 H s 10 1.510952 1 C s
64 -1.213870 3 Cl s 156 1.212722 8 H s
166 -1.212593 9 H s 39 -1.174266 2 C s
13 -1.118091 1 C pz 115 -0.974772 4 C dxz
Vector 135 Occ=0.000000D+00 E= 3.232079D+00
MO Center= -8.6D-01, -7.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.760264 9 H s 109 -1.550494 4 C s
156 -1.349902 8 H s 26 -1.111867 1 C dxz
28 -1.095962 1 C dyz 43 0.829724 2 C s
13 0.823956 1 C pz 64 -0.793258 3 Cl s
115 -0.713878 4 C dxz 168 -0.697902 9 H s
Vector 136 Occ=0.000000D+00 E= 3.242391D+00
MO Center= -2.4D-01, -6.0D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.844950 5 H s 10 1.736230 1 C s
156 -1.398699 8 H s 166 -1.386847 9 H s
103 -1.036793 4 C py 176 1.037765 10 H s
43 0.825700 2 C s 122 0.795779 4 C dyy
41 -0.791556 2 C py 54 -0.760869 2 C dxy
Vector 137 Occ=0.000000D+00 E= 3.301662D+00
MO Center= 1.7D-01, -1.3D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094633 2 C s 10 -3.516413 1 C s
109 -3.514839 4 C s 14 -1.922098 1 C s
120 1.743685 4 C dxy 40 -1.718199 2 C px
105 1.532811 4 C s 176 1.306785 10 H s
127 1.194741 5 H s 6 1.033431 1 C s
Vector 138 Occ=0.000000D+00 E= 3.356897D+00
MO Center= 2.2D-01, -1.2D+00, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.591209 2 C s 42 -1.909022 2 C pz
14 -1.899091 1 C s 176 -1.454126 10 H s
39 -1.225050 2 C s 117 -1.215342 4 C dyz
105 -1.065109 4 C s 177 -1.059202 10 H s
121 -1.042391 4 C dxz 123 1.030245 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.405798D+00
MO Center= -1.9D-01, -7.5D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.062545 2 C s 10 2.925624 1 C s
105 -2.092719 4 C s 109 1.838913 4 C s
35 -1.534459 2 C s 11 1.442591 1 C px
39 1.344599 2 C s 42 1.331416 2 C pz
53 -1.273188 2 C dxx 64 -1.182260 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.416617D+00
MO Center= 1.4D-02, -9.3D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.613623 2 C s 105 -4.715876 4 C s
176 2.349908 10 H s 42 2.169280 2 C pz
107 -1.668855 4 C py 10 -1.599590 1 C s
43 1.560201 2 C s 101 1.446714 4 C s
6 -1.414732 1 C s 120 1.376755 4 C dxy
Vector 141 Occ=0.000000D+00 E= 3.457328D+00
MO Center= -1.3D-01, -4.8D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.218176 2 C py 10 -2.013995 1 C s
57 1.864321 2 C dyz 6 1.607036 1 C s
136 -1.549120 6 H s 39 1.485475 2 C s
43 1.479259 2 C s 109 -1.471506 4 C s
38 1.365905 2 C pz 75 1.349875 3 Cl py
Vector 142 Occ=0.000000D+00 E= 3.486481D+00
MO Center= -9.2D-01, -3.7D-01, -4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648720 1 C s 11 3.019476 1 C px
39 -2.812979 2 C s 40 2.821357 2 C px
109 1.988293 4 C s 7 1.914265 1 C px
27 -1.861440 1 C dyy 126 -1.772478 5 H s
6 -1.600795 1 C s 105 -1.602590 4 C s
Vector 143 Occ=0.000000D+00 E= 3.508765D+00
MO Center= -9.5D-01, -6.0D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.949399 4 C s 41 1.860587 2 C py
43 -1.771431 2 C s 39 -1.494003 2 C s
28 1.378223 1 C dyz 25 -1.233798 1 C dxy
14 1.043753 1 C s 22 -1.046727 1 C dyz
176 -0.950948 10 H s 26 -0.903254 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.548307D+00
MO Center= -9.7D-01, -4.4D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.657069 2 C s 39 -2.785068 2 C s
109 -2.121140 4 C s 10 2.031024 1 C s
41 1.726077 2 C py 12 -1.488053 1 C py
166 -1.460075 9 H s 26 1.323169 1 C dxz
42 -1.268375 2 C pz 9 -1.232011 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.562919D+00
MO Center= -8.2D-01, -3.5D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.990926 2 C s 109 -2.551584 4 C s
40 -2.167448 2 C px 13 2.091826 1 C pz
42 -1.985346 2 C pz 156 -1.491561 8 H s
176 -1.346117 10 H s 80 -1.327886 3 Cl s
53 1.265648 2 C dxx 136 -1.263398 6 H s
Vector 146 Occ=0.000000D+00 E= 3.609299D+00
MO Center= -1.4D-01, -6.1D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.484522 2 C s 55 1.864079 2 C dxz
109 -1.708293 4 C s 49 -1.191446 2 C dxz
102 -1.069624 4 C px 41 1.019414 2 C py
12 -0.965912 1 C py 25 -0.917845 1 C dxy
58 0.922088 2 C dzz 9 0.806800 1 C pz
Vector 147 Occ=0.000000D+00 E= 3.615588D+00
MO Center= -3.0D-01, -4.4D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.682266 2 C s 14 -3.423218 1 C s
6 3.167502 1 C s 146 -2.698208 7 H s
176 -2.566911 10 H s 166 -2.290809 9 H s
27 2.066495 1 C dyy 39 1.914523 2 C s
126 1.884522 5 H s 40 1.785044 2 C px
Vector 148 Occ=0.000000D+00 E= 3.664648D+00
MO Center= -2.0D-01, -5.0D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.064763 2 C s 54 -2.950665 2 C dxy
105 -2.455721 4 C s 107 -1.856780 4 C py
122 -1.665604 4 C dyy 41 -1.581731 2 C py
146 -1.505500 7 H s 109 1.483700 4 C s
25 -1.452765 1 C dxy 48 1.433912 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.672608D+00
MO Center= -1.1D+00, -3.1D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.059152 8 H s 9 -2.651622 1 C pz
43 -2.532833 2 C s 29 -1.872834 1 C dzz
164 -1.755030 8 H pz 13 -1.692901 1 C pz
26 1.624588 1 C dxz 146 -1.555635 7 H s
8 1.372736 1 C py 109 1.351141 4 C s
Vector 150 Occ=0.000000D+00 E= 3.716896D+00
MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.655986 9 H s 43 3.039453 2 C s
28 -2.787049 1 C dyz 8 2.221162 1 C py
12 1.940563 1 C py 146 -1.829937 7 H s
57 1.818789 2 C dyz 126 1.673530 5 H s
103 1.450845 4 C py 9 1.231209 1 C pz
Vector 151 Occ=0.000000D+00 E= 3.800355D+00
MO Center= -2.7D-01, -6.8D-01, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.309499 2 C s 126 -3.171157 5 H s
176 -2.789528 10 H s 120 2.771185 4 C dxy
55 -2.544401 2 C dxz 146 -2.449955 7 H s
101 2.352660 4 C s 109 -2.336385 4 C s
14 -2.180087 1 C s 122 2.127369 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.819529D+00
MO Center= -1.6D+00, -4.6D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.280943 5 H s 39 1.193369 2 C s
43 -1.188756 2 C s 136 1.000399 6 H s
101 -0.993849 4 C s 109 0.974791 4 C s
176 0.950847 10 H s 58 -0.943727 2 C dzz
119 -0.938956 4 C dxx 35 -0.857767 2 C s
Vector 153 Occ=0.000000D+00 E= 3.835366D+00
MO Center= -1.7D-01, -1.0D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.888747 2 C s 136 -4.481381 6 H s
109 -4.392787 4 C s 119 3.369890 4 C dxx
39 -3.123649 2 C s 101 2.327831 4 C s
102 2.306380 4 C px 58 2.219269 2 C dzz
35 2.066767 2 C s 121 1.966463 4 C dxz
Vector 154 Occ=0.000000D+00 E= 3.933815D+00
MO Center= -5.3D-02, -1.3D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.488912 4 C s 10 1.427358 1 C s
40 0.991382 2 C px 39 -0.985378 2 C s
43 -0.864061 2 C s 176 -0.841666 10 H s
127 -0.817704 5 H s 106 -0.790583 4 C px
110 -0.774209 4 C px 55 -0.724858 2 C dxz
Vector 155 Occ=0.000000D+00 E= 3.939198D+00
MO Center= -7.0D-01, -8.4D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.414944 2 C s 14 -4.003633 1 C s
39 1.732304 2 C s 109 -1.604209 4 C s
105 -1.398754 4 C s 15 -0.894483 1 C px
177 -0.819325 10 H s 80 -0.788041 3 Cl s
7 0.747245 1 C px 11 0.749060 1 C px
Vector 156 Occ=0.000000D+00 E= 3.959853D+00
MO Center= -1.1D-01, -1.9D+00, -2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.036960 4 C s 131 -0.996744 5 H pz
176 0.986368 10 H s 134 0.833246 5 H pz
11 -0.815038 1 C px 42 0.791356 2 C pz
14 0.744498 1 C s 64 -0.712269 3 Cl s
120 -0.655280 4 C dxy 10 -0.622383 1 C s
Vector 157 Occ=0.000000D+00 E= 3.968824D+00
MO Center= 1.1D+00, -1.6D+00, 9.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.205821 2 C s 14 1.602686 1 C s
109 -1.537958 4 C s 80 -1.507299 3 Cl s
141 -1.005623 6 H pz 144 0.908569 6 H pz
115 0.703688 4 C dxz 121 -0.650269 4 C dxz
44 0.578633 2 C px 11 -0.519483 1 C px
Vector 158 Occ=0.000000D+00 E= 4.042528D+00
MO Center= -1.1D+00, -5.0D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.891409 2 C s 14 2.683541 1 C s
105 1.907722 4 C s 39 -1.509452 2 C s
146 -1.062689 7 H s 11 -0.986613 1 C px
80 0.989654 3 Cl s 101 -0.887206 4 C s
126 0.842899 5 H s 35 0.820477 2 C s
Vector 159 Occ=0.000000D+00 E= 4.058242D+00
MO Center= -1.1D+00, -4.4D-01, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.410352 4 C s 43 -1.081829 2 C s
146 1.001130 7 H s 120 -0.958597 4 C dxy
136 -0.911330 6 H s 46 -0.864763 2 C pz
64 0.827639 3 Cl s 54 -0.718524 2 C dxy
126 0.678341 5 H s 137 -0.674700 6 H s
Vector 160 Occ=0.000000D+00 E= 4.086026D+00
MO Center= -7.8D-03, -8.4D-01, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.788372 2 C s 105 -2.688137 4 C s
14 1.521487 1 C s 107 -1.528963 4 C py
41 -1.439489 2 C py 35 -1.227560 2 C s
176 1.084107 10 H s 58 -0.964425 2 C dzz
42 0.955172 2 C pz 43 -0.957066 2 C s
Vector 161 Occ=0.000000D+00 E= 4.116047D+00
MO Center= -5.1D-01, -2.9D-01, -8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.348578 6 H s 43 -1.170448 2 C s
41 -1.151696 2 C py 64 1.150741 3 Cl s
119 -1.144560 4 C dxx 40 -0.998841 2 C px
166 -0.990663 9 H s 42 -0.850214 2 C pz
14 0.831380 1 C s 102 -0.832075 4 C px
Vector 162 Occ=0.000000D+00 E= 4.130009D+00
MO Center= -1.4D+00, -1.8D-01, -9.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.428017 1 C pz 10 0.894918 1 C s
157 -0.794551 8 H s 154 -0.772613 7 H pz
151 0.753434 7 H pz 182 -0.683195 10 H px
43 0.652377 2 C s 40 0.632236 2 C px
174 -0.578002 9 H pz 179 0.559411 10 H px
Vector 163 Occ=0.000000D+00 E= 4.139520D+00
MO Center= -3.7D-01, -5.3D-01, -7.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.852109 2 C py 176 -0.888344 10 H s
10 -0.857255 1 C s 40 -0.819688 2 C px
42 -0.760505 2 C pz 43 0.763778 2 C s
101 0.736268 4 C s 109 -0.724049 4 C s
183 -0.703306 10 H py 180 0.665787 10 H py
Vector 164 Occ=0.000000D+00 E= 4.185859D+00
MO Center= -5.1D-01, -7.0D-01, -4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.936438 1 C s 136 1.114469 6 H s
39 -0.939011 2 C s 126 0.922491 5 H s
12 -0.861231 1 C py 40 0.831079 2 C px
106 -0.819190 4 C px 157 -0.769425 8 H s
10 0.743305 1 C s 119 -0.739281 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.232132D+00
MO Center= -7.3D-01, -9.2D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.711477 2 C s 43 4.373592 2 C s
105 -3.848207 4 C s 80 -2.025525 3 Cl s
10 -1.805320 1 C s 126 1.360815 5 H s
109 -1.298114 4 C s 11 -1.204911 1 C px
103 1.132120 4 C py 12 1.103149 1 C py
Vector 166 Occ=0.000000D+00 E= 4.298244D+00
MO Center= -1.5D+00, -4.9D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.375796 1 C s 43 1.906629 2 C s
14 1.732249 1 C s 109 -1.420143 4 C s
64 -1.348501 3 Cl s 136 1.278622 6 H s
40 -1.193090 2 C px 156 -1.166548 8 H s
119 -1.132967 4 C dxx 7 -1.092428 1 C px
Vector 167 Occ=0.000000D+00 E= 4.528290D+00
MO Center= -2.0D-01, -8.9D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.707568 2 C s 64 2.118309 3 Cl s
14 2.107193 1 C s 80 -1.702455 3 Cl s
105 1.496775 4 C s 63 1.466727 3 Cl s
126 -1.370865 5 H s 136 -1.266674 6 H s
177 -1.091346 10 H s 119 1.057882 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.594527D+00
MO Center= 5.3D-01, 9.5D-01, 4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.080541 3 Cl s 63 6.786286 3 Cl s
90 -4.287922 3 Cl dxx 95 -4.243908 3 Cl dzz
93 -4.214832 3 Cl dyy 62 -3.663462 3 Cl s
87 -3.202216 3 Cl dyy 84 -3.184882 3 Cl dxx
89 -3.200426 3 Cl dzz 80 -2.955337 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.792520D+00
MO Center= -2.3D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.558978 2 C px 103 -1.253774 4 C py
7 1.235034 1 C px 43 1.131051 2 C s
40 1.123500 2 C px 109 -1.074180 4 C s
37 -0.944539 2 C py 6 0.930706 1 C s
24 0.861133 1 C dxx 122 -0.835756 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.907692D+00
MO Center= 1.2D-01, -1.1D+00, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.632746 2 C s 14 -2.161343 1 C s
109 -1.727747 4 C s 136 0.956172 6 H s
103 -0.943885 4 C py 127 0.880442 5 H s
101 -0.854310 4 C s 177 -0.854615 10 H s
110 0.847490 4 C px 39 -0.814432 2 C s
Vector 171 Occ=0.000000D+00 E= 4.926646D+00
MO Center= 5.5D-01, -1.1D+00, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.405109 2 C s 102 1.121545 4 C px
64 1.052178 3 Cl s 137 0.979828 6 H s
110 -0.963081 4 C px 80 -0.896409 3 Cl s
101 -0.861169 4 C s 126 0.849914 5 H s
139 0.840953 6 H px 10 0.832540 1 C s
Vector 172 Occ=0.000000D+00 E= 5.021441D+00
MO Center= -1.7D+00, -5.2D-01, -6.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.330253 2 C s 8 1.276356 1 C py
166 1.263737 9 H s 22 -1.150738 1 C dyz
9 0.948718 1 C pz 80 0.941169 3 Cl s
146 -0.806014 7 H s 19 -0.793364 1 C dxy
54 0.736654 2 C dxy 170 0.717921 9 H py
Vector 173 Occ=0.000000D+00 E= 5.047617D+00
MO Center= -1.7D+00, -7.9D-02, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.242174 2 C s 109 -2.601448 4 C s
39 -1.583873 2 C s 9 -1.219508 1 C pz
14 -1.126094 1 C s 146 -1.016197 7 H s
8 1.005219 1 C py 55 -0.962821 2 C dxz
156 0.946320 8 H s 161 -0.841397 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.677139D+00
MO Center= 4.4D-01, -1.3D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.282099 4 C s 105 5.566574 4 C s
43 -5.436026 2 C s 39 4.088918 2 C s
113 -2.916451 4 C dxx 116 -2.927566 4 C dyy
118 -2.905226 4 C dzz 14 2.539694 1 C s
35 2.499369 2 C s 119 -2.203687 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.782014D+00
MO Center= -4.7D-01, -4.2D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.428289 2 C s 35 4.504129 2 C s
6 4.150928 1 C s 105 -3.657357 4 C s
10 3.130102 1 C s 43 -2.956923 2 C s
47 -2.492520 2 C dxx 52 -2.462672 2 C dzz
50 -2.423874 2 C dyy 53 -2.333625 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.818034D+00
MO Center= -1.0D+00, -4.0D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.187824 1 C s 39 -5.297753 2 C s
6 5.063252 1 C s 105 2.787267 4 C s
35 -2.701546 2 C s 21 -2.650452 1 C dyy
23 -2.649789 1 C dzz 18 -2.585590 1 C dxx
27 -2.317551 1 C dyy 29 -2.325114 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440837D+01
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.981540 3 Cl s 63 4.806223 3 Cl s
61 -3.154026 3 Cl s 84 -2.575226 3 Cl dxx
87 -2.578626 3 Cl dyy 89 -2.576546 3 Cl dzz
90 -1.993240 3 Cl dxx 95 -1.988203 3 Cl dzz
93 -1.975721 3 Cl dyy 80 -1.417925 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613510D+01
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.867839 3 Cl pz 67 2.843369 3 Cl pz
73 -2.044537 3 Cl pz 43 1.639139 2 C s
68 -1.378879 3 Cl px 65 -1.367030 3 Cl px
69 -1.353795 3 Cl py 66 -1.342118 3 Cl py
76 1.122708 3 Cl pz 71 0.981690 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617596D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.865330 3 Cl px 65 2.841736 3 Cl px
71 -2.045842 3 Cl px 69 -1.878650 3 Cl py
66 -1.863322 3 Cl py 72 1.343453 3 Cl py
74 1.124615 3 Cl px 109 -0.803419 4 C s
75 -0.748423 3 Cl py 43 0.615247 2 C s
Vector 180 Occ=0.000000D+00 E= 2.730100D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.656388 3 Cl py 69 2.650456 3 Cl py
72 -2.075938 3 Cl py 67 1.932347 3 Cl pz
70 1.927848 3 Cl pz 39 1.848180 2 C s
43 -1.807488 2 C s 75 1.549997 3 Cl py
73 -1.512648 3 Cl pz 65 1.409372 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.463153D+01
MO Center= 5.0D-01, -1.5D+00, -1.2D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.242678 4 C s 101 5.751009 4 C s
43 -5.300703 2 C s 97 -4.240612 4 C s
39 3.278993 2 C s 14 2.772963 1 C s
118 -2.580266 4 C dzz 116 -2.556126 4 C dyy
113 -2.539698 4 C dxx 124 -2.519181 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.498341D+01
MO Center= -1.3D+00, -3.1D-01, -4.7D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.568444 1 C s 6 5.560703 1 C s
2 -4.190378 1 C s 39 3.849165 2 C s
18 -2.563520 1 C dxx 24 -2.567998 1 C dxx
21 -2.534077 1 C dyy 23 -2.539405 1 C dzz
27 -2.445009 1 C dyy 29 -2.391527 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537582D+01
MO Center= -2.0D-01, -4.0D-01, -4.9D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.540068 2 C s 10 -5.385113 1 C s
35 4.265842 2 C s 105 -4.117624 4 C s
31 -4.044746 2 C s 56 -3.044100 2 C dyy
53 -2.991597 2 C dxx 58 -3.003915 2 C dzz
52 -2.492619 2 C dzz 50 -2.466503 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214107D+02
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978657 3 Cl s 61 -1.764221 3 Cl s
59 -1.555368 3 Cl s 64 1.145073 3 Cl s
63 1.091530 3 Cl s 62 0.779601 3 Cl s
84 -0.618329 3 Cl dxx 87 -0.619049 3 Cl dyy
89 -0.618561 3 Cl dzz 90 -0.452696 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026546D+02
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411441 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061780D+01
MO Center= -4.3D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566573 2 C s 31 0.453169 2 C s
39 0.068692 2 C s 35 0.025980 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055917D+01
MO Center= 5.6D-01, -1.6D+00, -7.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566426 4 C s 97 0.452722 4 C s
105 0.055666 4 C s 101 0.033390 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054745D+01
MO Center= -1.6D+00, -2.9D-01, -4.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566350 1 C s 2 0.453585 1 C s
10 0.053226 1 C s 6 0.030791 1 C s
Vector 5 Occ=1.000000D+00 E=-9.797152D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615780 3 Cl s 61 0.498251 3 Cl s
60 -0.327486 3 Cl s 59 -0.121962 3 Cl s
64 0.025255 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521508D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.888289 3 Cl py 67 0.741344 3 Cl pz
65 0.440797 3 Cl px 69 0.240802 3 Cl py
70 0.200963 3 Cl pz 68 0.119494 3 Cl px
72 0.033282 3 Cl py 73 0.027717 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.515639D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.146077 3 Cl px 67 -0.415177 3 Cl pz
68 0.310538 3 Cl px 66 -0.222148 3 Cl py
70 -0.112494 3 Cl pz 69 -0.060192 3 Cl py
71 0.041328 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.515560D+00
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.901380 3 Cl pz 66 0.833986 3 Cl py
70 -0.244232 3 Cl pz 69 0.225976 3 Cl py
65 -0.164874 3 Cl px 68 -0.044673 3 Cl px
73 -0.032494 3 Cl pz 72 0.030132 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.629860D-01
MO Center= 1.3D-01, 2.4D-01, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.450799 3 Cl s 35 0.315322 2 C s
62 -0.264150 3 Cl s 64 0.153632 3 Cl s
6 0.150385 1 C s 61 -0.137419 3 Cl s
101 0.109246 4 C s 31 -0.108493 2 C s
80 0.094777 3 Cl s 105 0.077395 4 C s
Vector 10 Occ=1.000000D+00 E=-8.497875D-01
MO Center= -2.8D-01, 1.2D-01, -6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.461421 3 Cl s 6 -0.282553 1 C s
62 -0.269942 3 Cl s 64 0.189694 3 Cl s
35 -0.186690 2 C s 61 -0.140594 3 Cl s
101 -0.127943 4 C s 2 0.100518 1 C s
10 -0.086753 1 C s 80 0.081936 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.709883D-01
MO Center= -3.5D-01, -8.2D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.317703 4 C s 6 0.296207 1 C s
105 -0.172797 4 C s 35 -0.137176 2 C s
97 0.118331 4 C s 63 0.112455 3 Cl s
10 0.108158 1 C s 2 -0.103669 1 C s
36 -0.095665 2 C px 37 0.078984 2 C py
Vector 12 Occ=1.000000D+00 E=-6.589494D-01
MO Center= 2.6D-02, -7.1D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.297904 2 C s 101 -0.239080 4 C s
63 -0.154629 3 Cl s 105 -0.139289 4 C s
6 -0.133610 1 C s 39 0.118811 2 C s
176 0.116415 10 H s 175 0.103558 10 H s
64 -0.102552 3 Cl s 31 -0.095211 2 C s
Vector 13 Occ=1.000000D+00 E=-5.437240D-01
MO Center= -3.7D-01, -4.2D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.186813 2 C pz 9 0.142287 1 C pz
43 -0.141369 2 C s 42 0.130877 2 C pz
34 0.121344 2 C pz 136 -0.119837 6 H s
176 -0.119806 10 H s 146 -0.115876 7 H s
102 -0.111365 4 C px 37 -0.100417 2 C py
Vector 14 Occ=1.000000D+00 E=-5.321885D-01
MO Center= -1.0D-01, -6.4D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.161859 3 Cl py 102 -0.148858 4 C px
136 -0.142800 6 H s 64 0.141934 3 Cl s
126 0.131263 5 H s 8 -0.117979 1 C py
98 -0.109936 4 C px 38 -0.107110 2 C pz
66 -0.105755 3 Cl py 63 0.104741 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.077216D-01
MO Center= -5.1D-01, -7.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.171511 4 C py 126 -0.156136 5 H s
36 0.151328 2 C px 166 0.151377 9 H s
8 -0.149870 1 C py 74 0.144912 3 Cl px
7 -0.126849 1 C px 37 -0.123997 2 C py
99 0.122848 4 C py 125 -0.110149 5 H s
Vector 16 Occ=1.000000D+00 E=-4.518755D-01
MO Center= -7.0D-01, -5.1D-01, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185187 1 C pz 156 0.182302 8 H s
36 0.166550 2 C px 7 -0.152871 1 C px
13 0.136681 1 C pz 40 0.134572 2 C px
155 0.134180 8 H s 5 0.127040 1 C pz
76 -0.126775 3 Cl pz 43 0.120965 2 C s
Vector 17 Occ=1.000000D+00 E=-4.404377D-01
MO Center= -7.4D-01, -3.7D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.200049 1 C py 146 0.197369 7 H s
12 0.158162 1 C py 145 0.146470 7 H s
37 -0.143867 2 C py 4 0.137278 1 C py
102 -0.136942 4 C px 136 -0.134615 6 H s
76 0.099437 3 Cl pz 103 0.099135 4 C py
Vector 18 Occ=1.000000D+00 E=-4.264449D-01
MO Center= -1.6D-01, 7.2D-03, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.283037 3 Cl py 76 0.211658 3 Cl pz
66 -0.181094 3 Cl py 64 0.145913 3 Cl s
78 0.136759 3 Cl py 166 -0.136909 9 H s
67 -0.135804 3 Cl pz 72 0.134646 3 Cl py
38 -0.132885 2 C pz 9 0.122240 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.600774D-01
MO Center= 4.6D-01, 8.4D-01, 4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.465009 3 Cl px 77 0.327222 3 Cl px
65 -0.285518 3 Cl px 75 -0.256087 3 Cl py
71 0.217279 3 Cl px 78 -0.183870 3 Cl py
66 0.156954 3 Cl py 72 -0.119352 3 Cl py
76 0.084916 3 Cl pz 138 0.085122 6 H s
Vector 20 Occ=1.000000D+00 E=-3.572260D-01
MO Center= 4.9D-01, 8.4D-01, 3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.420388 3 Cl pz 79 0.295098 3 Cl pz
67 -0.257796 3 Cl pz 75 -0.246873 3 Cl py
74 -0.213299 3 Cl px 73 0.196345 3 Cl pz
78 -0.165809 3 Cl py 66 0.151081 3 Cl py
77 -0.147080 3 Cl px 176 0.139248 10 H s
Vector 21 Occ=0.000000D+00 E=-4.887728D-02
MO Center= 4.1D-01, -1.4D+00, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.033647 2 C s 80 -1.248472 3 Cl s
14 -0.772735 1 C s 46 0.606636 2 C pz
112 0.405049 4 C pz 108 0.373786 4 C pz
82 0.313661 3 Cl py 109 -0.300794 4 C s
45 0.279638 2 C py 178 0.277033 10 H s
Vector 22 Occ=0.000000D+00 E=-2.728279D-03
MO Center= -7.5D-01, -1.3D+00, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.975904 1 C s 43 -3.287208 2 C s
109 2.285857 4 C s 168 -1.435353 9 H s
178 -1.413579 10 H s 46 -1.102114 2 C pz
80 1.081151 3 Cl s 128 -1.021902 5 H s
44 0.851996 2 C px 148 -0.685900 7 H s
Vector 23 Occ=0.000000D+00 E= 1.894726D-02
MO Center= -2.6D-01, -1.2D+00, -8.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.532966 2 C s 109 -2.571043 4 C s
178 -2.116354 10 H s 128 2.083796 5 H s
148 -1.892335 7 H s 138 1.415558 6 H s
80 -1.341160 3 Cl s 158 0.585793 8 H s
15 -0.570724 1 C px 16 0.554711 1 C py
Vector 24 Occ=0.000000D+00 E= 1.983875D-02
MO Center= -5.0D-01, -8.2D-01, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.084478 1 C s 43 -5.752388 2 C s
178 2.691916 10 H s 138 2.179712 6 H s
168 -1.812937 9 H s 148 -1.384836 7 H s
110 -1.261328 4 C px 46 1.068677 2 C pz
158 -0.922292 8 H s 128 -0.912188 5 H s
Vector 25 Occ=0.000000D+00 E= 2.981330D-02
MO Center= -1.2D+00, -8.0D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.023529 2 C s 138 2.637639 6 H s
14 -2.577303 1 C s 158 2.562201 8 H s
128 -2.229709 5 H s 168 -2.152295 9 H s
148 1.860671 7 H s 178 -1.373433 10 H s
110 -1.331059 4 C px 109 -1.279938 4 C s
Vector 26 Occ=0.000000D+00 E= 3.984196D-02
MO Center= 1.8D-01, 4.1D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.052995 2 C s 109 -4.697327 4 C s
80 -4.149867 3 Cl s 14 -2.972614 1 C s
138 2.035899 6 H s 158 -1.947493 8 H s
46 1.729700 2 C pz 148 1.703527 7 H s
82 1.399420 3 Cl py 168 1.134702 9 H s
Vector 27 Occ=0.000000D+00 E= 5.005993D-02
MO Center= -6.7D-01, -2.2D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.701405 2 C s 109 -7.411498 4 C s
148 4.372781 7 H s 158 -2.987766 8 H s
128 2.952431 5 H s 45 -2.343608 2 C py
110 2.300091 4 C px 14 -2.183094 1 C s
168 -2.066086 9 H s 80 1.951205 3 Cl s
Vector 28 Occ=0.000000D+00 E= 5.104877D-02
MO Center= -2.1D-01, -9.8D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.250114 5 H s 138 -4.203446 6 H s
168 -4.017515 9 H s 14 3.045661 1 C s
43 -2.473689 2 C s 110 2.453403 4 C px
148 1.821225 7 H s 16 -1.504269 1 C py
178 1.438582 10 H s 111 1.145313 4 C py
Vector 29 Occ=0.000000D+00 E= 7.320796D-02
MO Center= -5.3D-01, -4.5D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.062209 2 C s 109 -10.437225 4 C s
14 -9.240413 1 C s 15 -3.897569 1 C px
46 3.577655 2 C pz 111 -3.304562 4 C py
178 3.177544 10 H s 45 -3.086993 2 C py
168 -2.444942 9 H s 158 2.226269 8 H s
Vector 30 Occ=0.000000D+00 E= 8.356642D-02
MO Center= -1.4D-01, -5.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.680232 2 C s 45 -3.499123 2 C py
14 -3.367806 1 C s 109 -2.535471 4 C s
111 -2.334960 4 C py 128 -2.223962 5 H s
16 2.035837 1 C py 158 1.667367 8 H s
80 1.601782 3 Cl s 17 -1.241916 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.794814D-02
MO Center= 9.6D-02, -7.1D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.010271 2 C s 109 -9.044868 4 C s
14 -5.738194 1 C s 80 -3.562156 3 Cl s
46 2.630863 2 C pz 111 -2.471054 4 C py
158 2.198928 8 H s 17 -1.910890 1 C pz
178 1.819704 10 H s 112 1.451633 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.078708D-01
MO Center= -5.2D-01, -1.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.601848 2 C s 109 -13.964963 4 C s
14 -13.860880 1 C s 45 -4.751717 2 C py
15 -4.333154 1 C px 44 -4.037260 2 C px
128 3.807822 5 H s 110 2.990490 4 C px
168 2.752754 9 H s 16 2.651725 1 C py
Vector 33 Occ=0.000000D+00 E= 1.120389D-01
MO Center= -3.8D-02, -1.1D+00, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.557017 2 C s 80 -4.557973 3 Cl s
109 3.885348 4 C s 44 2.750862 2 C px
46 2.658953 2 C pz 128 -2.669373 5 H s
138 -2.636759 6 H s 158 -2.587123 8 H s
111 -1.792710 4 C py 168 1.558293 9 H s
Vector 34 Occ=0.000000D+00 E= 1.157414D-01
MO Center= -1.6D-01, -4.1D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.462468 4 C s 14 -12.931158 1 C s
44 -8.722095 2 C px 15 -5.905036 1 C px
111 4.680680 4 C py 45 4.354831 2 C py
168 -3.652071 9 H s 128 2.446868 5 H s
46 -2.073512 2 C pz 112 -1.762894 4 C pz
Vector 35 Occ=0.000000D+00 E= 1.195487D-01
MO Center= 4.3D-01, 5.5D-02, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.611967 4 C s 14 -9.347709 1 C s
43 7.667863 2 C s 44 -6.754040 2 C px
45 3.769840 2 C py 80 -2.713417 3 Cl s
15 -2.509823 1 C px 110 1.734045 4 C px
16 -1.654550 1 C py 82 1.643823 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.266641D-01
MO Center= 7.5D-02, 4.5D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.872686 1 C s 109 -14.362541 4 C s
46 6.344015 2 C pz 44 6.262675 2 C px
45 -5.155777 2 C py 111 -4.318677 4 C py
15 4.100091 1 C px 17 -3.674399 1 C pz
158 3.303065 8 H s 16 2.959299 1 C py
Vector 37 Occ=0.000000D+00 E= 1.310083D-01
MO Center= -8.5D-03, -6.4D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.132644 2 C s 80 -11.027652 3 Cl s
46 6.275103 2 C pz 45 5.245473 2 C py
109 -3.813541 4 C s 14 -3.146524 1 C s
83 2.740048 3 Cl pz 17 -2.494535 1 C pz
44 2.029869 2 C px 112 -1.756314 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364287D-01
MO Center= -8.1D-01, -3.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.114617 1 C s 44 7.062538 2 C px
109 -5.531036 4 C s 178 -4.857478 10 H s
46 -4.305269 2 C pz 111 -3.134293 4 C py
148 -2.212721 7 H s 158 -2.112873 8 H s
168 -1.982761 9 H s 112 1.835846 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.493276D-01
MO Center= -4.6D-01, -9.4D-02, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.171713 1 C s 109 -7.621079 4 C s
43 -7.483810 2 C s 178 5.865783 10 H s
46 4.599150 2 C pz 168 -4.049236 9 H s
44 3.461976 2 C px 158 -3.128453 8 H s
80 -2.342814 3 Cl s 16 -2.232465 1 C py
Vector 40 Occ=0.000000D+00 E= 1.515985D-01
MO Center= -4.6D-01, 2.9D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.901753 2 C s 109 -13.015819 4 C s
80 -4.434752 3 Cl s 14 -3.966922 1 C s
178 -3.795622 10 H s 148 3.394800 7 H s
128 3.344646 5 H s 168 -3.073136 9 H s
158 3.036770 8 H s 44 3.000835 2 C px
Vector 41 Occ=0.000000D+00 E= 1.581378D-01
MO Center= 7.0D-01, -8.3D-01, 2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.045100 1 C s 43 -12.821092 2 C s
138 -9.045005 6 H s 110 7.901116 4 C px
15 7.034193 1 C px 148 5.317164 7 H s
17 3.872359 1 C pz 46 -3.600617 2 C pz
16 -3.582589 1 C py 80 2.986215 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.636189D-01
MO Center= 1.4D-01, -7.9D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.319635 2 C s 109 -16.057435 4 C s
14 -12.760306 1 C s 111 -9.016523 4 C py
128 -8.415789 5 H s 138 6.339755 6 H s
80 -5.186449 3 Cl s 148 4.287322 7 H s
110 -4.175060 4 C px 46 2.813352 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.814067D-01
MO Center= -5.4D-01, -1.5D+00, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.656016 2 C s 109 -18.592823 4 C s
80 -9.098334 3 Cl s 110 6.331299 4 C px
14 -6.089996 1 C s 128 5.751170 5 H s
158 -5.439920 8 H s 148 3.906339 7 H s
17 3.724680 1 C pz 46 3.005179 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.862387D-01
MO Center= -8.7D-01, -1.9D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.235201 2 C s 109 -19.768908 4 C s
14 -12.427026 1 C s 80 7.746651 3 Cl s
45 -7.604879 2 C py 168 -6.879151 9 H s
110 5.401163 4 C px 148 4.807621 7 H s
16 -4.294995 1 C py 44 -4.129630 2 C px
Vector 45 Occ=0.000000D+00 E= 2.134657D-01
MO Center= -1.2D+00, -1.0D+00, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.847109 2 C s 14 -11.041868 1 C s
109 -7.225019 4 C s 80 -4.528458 3 Cl s
15 -3.873964 1 C px 105 -3.571898 4 C s
44 -3.102531 2 C px 127 2.413921 5 H s
158 -2.384970 8 H s 168 2.031665 9 H s
Vector 46 Occ=0.000000D+00 E= 2.242767D-01
MO Center= -5.9D-01, -3.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.328766 2 C s 14 -26.786538 1 C s
109 -26.872334 4 C s 80 -10.344205 3 Cl s
46 9.660868 2 C pz 44 -6.645433 2 C px
15 -5.815784 1 C px 45 -5.592373 2 C py
110 4.493844 4 C px 178 4.458584 10 H s
Vector 47 Occ=0.000000D+00 E= 2.425994D-01
MO Center= -4.2D-01, -1.4D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.868801 3 Cl s 109 -10.495966 4 C s
43 -9.301663 2 C s 45 -7.846001 2 C py
14 7.653986 1 C s 46 -4.313449 2 C pz
111 -4.253532 4 C py 105 3.728949 4 C s
82 -3.697159 3 Cl py 16 -3.262086 1 C py
Vector 48 Occ=0.000000D+00 E= 2.579974D-01
MO Center= -1.6D-01, -4.7D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.608863 2 C s 14 -8.125241 1 C s
80 -6.148761 3 Cl s 110 3.956413 4 C px
177 -3.694940 10 H s 138 -3.045563 6 H s
44 -2.746266 2 C px 39 -2.565102 2 C s
15 -2.397161 1 C px 137 -2.378724 6 H s
Vector 49 Occ=0.000000D+00 E= 2.743466D-01
MO Center= 1.3D-01, -6.7D-01, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.981749 2 C s 14 -14.799141 1 C s
109 -8.354512 4 C s 80 -6.427329 3 Cl s
110 -5.211389 4 C px 44 4.720198 2 C px
10 -4.590909 1 C s 111 -4.495073 4 C py
177 -4.117527 10 H s 178 -3.946551 10 H s
Vector 50 Occ=0.000000D+00 E= 3.005570D-01
MO Center= -7.4D-01, -4.8D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.605710 1 C s 109 -9.375646 4 C s
39 -7.048670 2 C s 10 5.760346 1 C s
157 -4.475633 8 H s 105 3.955184 4 C s
44 3.879405 2 C px 45 -3.824806 2 C py
46 3.718356 2 C pz 15 3.635017 1 C px
Vector 51 Occ=0.000000D+00 E= 3.145634D-01
MO Center= -4.5D-01, -8.0D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.277863 1 C s 109 6.978196 4 C s
110 -6.075281 4 C px 10 6.042441 1 C s
45 4.582818 2 C py 127 -4.096201 5 H s
138 3.804095 6 H s 147 -3.795876 7 H s
40 3.116163 2 C px 137 3.103206 6 H s
Vector 52 Occ=0.000000D+00 E= 3.339387D-01
MO Center= -2.0D-01, -4.9D-01, -7.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.155100 2 C s 109 -27.861953 4 C s
80 -15.498298 3 Cl s 14 -7.456909 1 C s
177 -6.421305 10 H s 110 6.232072 4 C px
39 6.144609 2 C s 46 4.425026 2 C pz
105 -4.174891 4 C s 157 -3.841756 8 H s
Vector 53 Occ=0.000000D+00 E= 4.136238D-01
MO Center= -6.6D-01, -7.8D-03, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.576824 1 C s 105 -5.984876 4 C s
43 -2.831986 2 C s 6 -2.679803 1 C s
109 2.621485 4 C s 167 -2.586314 9 H s
39 2.181014 2 C s 16 -1.891345 1 C py
101 1.754229 4 C s 168 -1.637510 9 H s
Vector 54 Occ=0.000000D+00 E= 4.258769D-01
MO Center= -1.7D-01, 5.4D-01, 7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.393117 2 C s 14 -9.100548 1 C s
109 -7.721139 4 C s 64 3.777503 3 Cl s
80 -3.672210 3 Cl s 39 -3.539486 2 C s
10 -2.952593 1 C s 105 -2.233337 4 C s
82 1.851677 3 Cl py 157 1.697444 8 H s
Vector 55 Occ=0.000000D+00 E= 4.360078D-01
MO Center= -5.4D-02, -1.8D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.144098 2 C s 109 -11.912022 4 C s
105 -8.539531 4 C s 14 -7.064346 1 C s
46 5.111392 2 C pz 80 -4.948682 3 Cl s
45 -4.146972 2 C py 110 3.216641 4 C px
101 3.129856 4 C s 44 -2.885076 2 C px
Vector 56 Occ=0.000000D+00 E= 4.411309D-01
MO Center= -1.1D-01, -3.9D-01, 4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.897497 1 C s 111 -4.978841 4 C py
109 -4.816660 4 C s 128 -4.806956 5 H s
44 4.639830 2 C px 110 -3.930243 4 C px
10 -3.198130 1 C s 138 3.076129 6 H s
127 -2.463111 5 H s 137 2.391102 6 H s
Vector 57 Occ=0.000000D+00 E= 4.739033D-01
MO Center= -1.8D-01, 3.3D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.031639 4 C s 10 3.827119 1 C s
14 3.323505 1 C s 105 -2.823635 4 C s
46 -2.782264 2 C pz 158 -2.393116 8 H s
17 2.148051 1 C pz 43 1.762455 2 C s
177 -1.734326 10 H s 147 -1.667108 7 H s
Vector 58 Occ=0.000000D+00 E= 4.850843D-01
MO Center= 4.0D-01, -1.6D-01, 8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.943802 2 C s 14 -11.928268 1 C s
105 -8.691274 4 C s 80 -5.928066 3 Cl s
39 5.724521 2 C s 10 -4.511190 1 C s
44 -3.611012 2 C px 109 3.432896 4 C s
101 2.716536 4 C s 46 2.134430 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.912233D-01
MO Center= 1.3D-01, 1.1D-01, -3.0D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.272919 4 C s 43 14.775723 2 C s
45 -3.685952 2 C py 10 -2.815999 1 C s
14 -2.771601 1 C s 80 -2.647079 3 Cl s
46 2.098968 2 C pz 105 2.009598 4 C s
128 1.801434 5 H s 78 1.722452 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.008238D-01
MO Center= 2.3D-01, -7.9D-02, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.038730 4 C s 39 3.836744 2 C s
109 -3.795848 4 C s 10 -3.502579 1 C s
138 3.229270 6 H s 110 -2.061019 4 C px
46 -2.027470 2 C pz 101 -1.669486 4 C s
137 1.582650 6 H s 77 1.502687 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.114970D-01
MO Center= 7.8D-02, -7.9D-02, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.255062 2 C s 43 -11.155514 2 C s
10 -9.424851 1 C s 14 9.379109 1 C s
109 6.171734 4 C s 105 -5.035228 4 C s
46 -4.891460 2 C pz 35 -3.831744 2 C s
44 2.703945 2 C px 177 -2.612190 10 H s
Vector 62 Occ=0.000000D+00 E= 5.163459D-01
MO Center= -5.8D-01, 1.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.187874 1 C s 14 -7.985614 1 C s
109 5.204401 4 C s 46 -3.327239 2 C pz
44 -3.233881 2 C px 40 2.765826 2 C px
6 -2.501408 1 C s 17 2.505671 1 C pz
168 2.136433 9 H s 39 -1.943136 2 C s
Vector 63 Occ=0.000000D+00 E= 5.348013D-01
MO Center= 2.2D-01, -2.6D-01, 8.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.363278 2 C s 43 -4.754805 2 C s
44 -2.561676 2 C px 41 -2.520519 2 C py
128 2.310154 5 H s 178 2.149645 10 H s
110 1.935123 4 C px 107 -1.845797 4 C py
111 1.714360 4 C py 80 1.641643 3 Cl s
Vector 64 Occ=0.000000D+00 E= 5.557431D-01
MO Center= -7.6D-02, 9.8D-03, -6.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.663980 2 C s 14 7.299521 1 C s
39 6.535393 2 C s 105 4.387941 4 C s
64 3.179684 3 Cl s 109 2.289775 4 C s
158 -2.288046 8 H s 177 -2.189534 10 H s
35 -2.046939 2 C s 80 -1.918047 3 Cl s
Vector 65 Occ=0.000000D+00 E= 5.594992D-01
MO Center= 2.3D-01, -9.2D-01, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.801208 2 C s 105 -9.709219 4 C s
14 -8.496555 1 C s 39 7.913484 2 C s
80 -7.087010 3 Cl s 109 -3.933000 4 C s
10 -3.606211 1 C s 177 -3.087013 10 H s
101 2.984512 4 C s 15 -2.909088 1 C px
Vector 66 Occ=0.000000D+00 E= 5.732390D-01
MO Center= -6.7D-01, -3.1D-01, 3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.083598 2 C s 10 8.647048 1 C s
14 6.180418 1 C s 109 5.893351 4 C s
64 4.358296 3 Cl s 80 -4.065000 3 Cl s
110 -3.394743 4 C px 44 3.271196 2 C px
6 -3.215228 1 C s 39 2.346815 2 C s
Vector 67 Occ=0.000000D+00 E= 5.810628D-01
MO Center= -4.7D-01, -8.5D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.101887 2 C s 10 -6.479913 1 C s
39 6.134992 2 C s 109 -6.111749 4 C s
80 -3.371796 3 Cl s 14 -2.857063 1 C s
46 2.447329 2 C pz 178 1.888322 10 H s
6 1.868921 1 C s 148 -1.838489 7 H s
Vector 68 Occ=0.000000D+00 E= 5.874322D-01
MO Center= -9.4D-01, -3.6D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.214810 2 C s 10 -4.701661 1 C s
105 -4.491690 4 C s 177 -2.852231 10 H s
12 -2.586895 1 C py 35 -2.229415 2 C s
147 2.141135 7 H s 14 -2.100402 1 C s
157 2.093008 8 H s 109 1.927545 4 C s
Vector 69 Occ=0.000000D+00 E= 6.015813D-01
MO Center= -8.5D-01, -6.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.756175 2 C s 109 -7.759478 4 C s
39 5.235001 2 C s 11 -3.810198 1 C px
105 -3.745188 4 C s 14 -3.056720 1 C s
64 -2.857179 3 Cl s 111 -2.792550 4 C py
40 -2.636278 2 C px 80 -2.471062 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.063330D-01
MO Center= -2.4D-01, -6.1D-01, -4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.840809 2 C s 10 5.094902 1 C s
105 -4.666973 4 C s 14 -3.312012 1 C s
109 -2.855217 4 C s 44 -2.837152 2 C px
157 -2.761310 8 H s 39 -2.331141 2 C s
46 2.173764 2 C pz 178 2.134978 10 H s
Vector 71 Occ=0.000000D+00 E= 6.128177D-01
MO Center= -4.5D-01, -7.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.540393 2 C s 105 -3.961521 4 C s
14 -3.677216 1 C s 43 3.664742 2 C s
177 -3.641976 10 H s 10 -3.509097 1 C s
109 3.025763 4 C s 80 -3.009710 3 Cl s
35 -2.971260 2 C s 167 2.622327 9 H s
Vector 72 Occ=0.000000D+00 E= 6.213859D-01
MO Center= 1.2D-01, -2.9D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.261947 3 Cl s 10 -4.498504 1 C s
80 -3.568176 3 Cl s 43 -2.222894 2 C s
109 2.079324 4 C s 106 -1.974625 4 C px
147 1.970870 7 H s 63 -1.933738 3 Cl s
138 -1.461389 6 H s 177 1.439030 10 H s
Vector 73 Occ=0.000000D+00 E= 6.354785D-01
MO Center= 6.2D-02, -3.0D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.918997 2 C s 109 -10.488709 4 C s
64 -7.720303 3 Cl s 39 5.810813 2 C s
14 -5.293531 1 C s 177 -3.912419 10 H s
63 2.742028 3 Cl s 80 2.485594 3 Cl s
107 -2.273996 4 C py 45 -2.136428 2 C py
Vector 74 Occ=0.000000D+00 E= 6.547065D-01
MO Center= 1.8D-01, -1.4D+00, -7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.191734 2 C s 109 -11.065952 4 C s
39 6.904248 2 C s 110 5.557042 4 C px
14 -4.796061 1 C s 137 -4.558307 6 H s
127 4.479842 5 H s 106 4.054522 4 C px
105 -2.960650 4 C s 80 -2.910218 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.764396D-01
MO Center= -4.1D-02, -6.6D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.194632 1 C s 105 8.601575 4 C s
109 -7.835611 4 C s 39 -6.996324 2 C s
43 -6.296210 2 C s 80 6.241654 3 Cl s
64 -4.413899 3 Cl s 45 -4.274149 2 C py
41 4.105095 2 C py 107 3.572263 4 C py
Vector 76 Occ=0.000000D+00 E= 6.962947D-01
MO Center= -8.2D-01, -4.5D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.593582 1 C s 39 8.929896 2 C s
105 -7.176186 4 C s 80 -5.329134 3 Cl s
10 5.224570 1 C s 157 -4.842796 8 H s
147 -4.077649 7 H s 167 -3.068598 9 H s
107 -2.823971 4 C py 41 -2.745920 2 C py
Vector 77 Occ=0.000000D+00 E= 7.307982D-01
MO Center= -2.9D-01, -4.4D-01, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.657045 2 C s 39 -15.778258 2 C s
109 -14.777114 4 C s 10 10.158642 1 C s
14 -9.096457 1 C s 80 -7.657485 3 Cl s
35 4.664350 2 C s 40 3.650904 2 C px
177 -3.558717 10 H s 46 3.012602 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.386935D-01
MO Center= -1.3D-02, -2.2D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.265127 2 C s 10 -6.924994 1 C s
109 -6.548985 4 C s 80 -5.938436 3 Cl s
64 4.748865 3 Cl s 39 -4.093330 2 C s
105 3.476387 4 C s 40 -3.248335 2 C px
14 2.311352 1 C s 11 -2.285878 1 C px
Vector 79 Occ=0.000000D+00 E= 7.816001D-01
MO Center= -1.5D-04, -1.8D-01, -9.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.309225 4 C s 39 3.230986 2 C s
107 -2.565931 4 C py 109 2.361048 4 C s
40 2.244369 2 C px 12 2.107374 1 C py
106 -2.090505 4 C px 10 1.874758 1 C s
126 -1.661205 5 H s 111 1.619453 4 C py
Vector 80 Occ=0.000000D+00 E= 8.088679D-01
MO Center= -3.7D-01, 9.9D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.486074 2 C s 14 -11.506268 1 C s
39 -10.934477 2 C s 10 8.440602 1 C s
80 -3.863000 3 Cl s 11 2.857604 1 C px
35 2.808161 2 C s 64 2.556007 3 Cl s
15 -2.463969 1 C px 6 -2.243878 1 C s
Vector 81 Occ=0.000000D+00 E= 8.525374D-01
MO Center= -3.2D-01, -6.3D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.644821 2 C s 109 -7.287511 4 C s
39 -4.855769 2 C s 64 3.522730 3 Cl s
14 -3.352783 1 C s 80 -3.213600 3 Cl s
105 2.882906 4 C s 42 -1.888055 2 C pz
10 -1.863613 1 C s 40 -1.656810 2 C px
Vector 82 Occ=0.000000D+00 E= 8.831134D-01
MO Center= -6.2D-02, -1.2D-01, 7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.647219 2 C s 64 7.140673 3 Cl s
39 -6.563858 2 C s 80 -3.426345 3 Cl s
109 -2.937368 4 C s 63 -2.612436 3 Cl s
14 -2.231822 1 C s 35 1.858285 2 C s
106 -1.594548 4 C px 90 -1.580803 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.075224D-01
MO Center= -1.8D-01, -5.4D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.678977 2 C s 64 -3.483815 3 Cl s
109 -2.845990 4 C s 41 1.893986 2 C py
105 1.873397 4 C s 110 1.799251 4 C px
106 -1.327939 4 C px 42 -1.284626 2 C pz
63 1.285965 3 Cl s 40 1.269601 2 C px
Vector 84 Occ=0.000000D+00 E= 9.364747D-01
MO Center= -1.7D-01, -1.2D+00, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.792579 2 C s 109 -2.563248 4 C s
40 -2.378319 2 C px 106 2.081767 4 C px
80 -1.890033 3 Cl s 107 1.557606 4 C py
136 -1.405629 6 H s 14 -1.275989 1 C s
46 1.241606 2 C pz 10 -1.190781 1 C s
Vector 85 Occ=0.000000D+00 E= 9.810235D-01
MO Center= -1.4D-01, -9.1D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.821583 2 C s 10 -3.532925 1 C s
109 -2.842694 4 C s 64 -2.401475 3 Cl s
14 1.664549 1 C s 40 -1.264342 2 C px
11 -1.228322 1 C px 41 -1.217994 2 C py
58 -1.153919 2 C dzz 101 -1.063405 4 C s
Vector 86 Occ=0.000000D+00 E= 1.003222D+00
MO Center= -3.2D-01, -9.2D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.834032 2 C s 109 -3.274188 4 C s
40 -1.931484 2 C px 80 -1.833815 3 Cl s
42 1.567293 2 C pz 46 1.533061 2 C pz
11 -1.482894 1 C px 39 1.338454 2 C s
111 -1.308103 4 C py 176 1.055122 10 H s
Vector 87 Occ=0.000000D+00 E= 1.043623D+00
MO Center= -3.0D-01, -4.6D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.558414 1 C s 43 -2.906262 2 C s
64 -2.526166 3 Cl s 39 -2.488124 2 C s
6 -2.271084 1 C s 105 1.770261 4 C s
109 1.653697 4 C s 29 -1.359811 1 C dzz
27 -1.332082 1 C dyy 40 -1.251938 2 C px
Vector 88 Occ=0.000000D+00 E= 1.061038D+00
MO Center= -1.2D-01, -7.7D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.693816 2 C s 64 -4.991570 3 Cl s
42 4.751711 2 C pz 35 -2.319376 2 C s
107 -1.915619 4 C py 13 -1.860925 1 C pz
105 -1.864565 4 C s 176 1.795038 10 H s
10 -1.731796 1 C s 128 1.537274 5 H s
Vector 89 Occ=0.000000D+00 E= 1.095248D+00
MO Center= -7.2D-01, -3.2D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.943526 2 C s 105 -5.190136 4 C s
109 -4.446314 4 C s 14 -3.968287 1 C s
46 2.647404 2 C pz 80 -2.457336 3 Cl s
101 1.807311 4 C s 12 -1.716507 1 C py
13 1.552937 1 C pz 42 -1.405649 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.125938D+00
MO Center= -4.4D-01, -8.6D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.840908 1 C s 64 3.715210 3 Cl s
40 -2.270009 2 C px 39 -1.979837 2 C s
44 1.896946 2 C px 109 -1.895292 4 C s
43 -1.748047 2 C s 80 -1.725155 3 Cl s
13 1.503312 1 C pz 46 1.472929 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.152799D+00
MO Center= -4.0D-01, -5.4D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.236858 2 C s 41 4.956448 2 C py
109 -4.343568 4 C s 42 -3.515535 2 C pz
105 3.302899 4 C s 64 -2.945106 3 Cl s
12 -2.361981 1 C py 39 -2.184683 2 C s
13 2.005093 1 C pz 45 -1.671947 2 C py
Vector 92 Occ=0.000000D+00 E= 1.170489D+00
MO Center= -7.3D-01, -6.0D-01, -3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.850593 4 C s 13 3.234702 1 C pz
101 -3.007508 4 C s 119 -2.321665 4 C dxx
41 -2.230982 2 C py 124 -1.866972 4 C dzz
12 1.840759 1 C py 156 -1.806043 8 H s
42 -1.610737 2 C pz 39 -1.582090 2 C s
Vector 93 Occ=0.000000D+00 E= 1.191581D+00
MO Center= -9.7D-01, -3.5D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.364056 2 C s 39 8.261065 2 C s
10 -6.802704 1 C s 105 -5.823957 4 C s
14 -4.291402 1 C s 109 -4.206376 4 C s
64 -3.704070 3 Cl s 80 -2.982018 3 Cl s
6 2.858010 1 C s 46 2.761569 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.225856D+00
MO Center= -6.6D-01, -5.9D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.200134 1 C s 105 -3.306427 4 C s
41 -2.398071 2 C py 12 2.032816 1 C py
109 1.981968 4 C s 6 -1.778006 1 C s
29 -1.654346 1 C dzz 14 1.612617 1 C s
11 1.542285 1 C px 42 -1.313223 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.251274D+00
MO Center= -3.1D-01, -7.2D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.936655 2 C s 105 -9.504185 4 C s
14 -5.355901 1 C s 10 4.801867 1 C s
101 4.685514 4 C s 109 -4.351097 4 C s
124 3.368785 4 C dzz 119 2.998622 4 C dxx
122 2.665467 4 C dyy 64 -2.460921 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.259998D+00
MO Center= -1.4D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.287106 1 C s 105 2.825375 4 C s
107 2.619496 4 C py 43 -2.589623 2 C s
176 1.945861 10 H s 64 -1.841967 3 Cl s
46 -1.619603 2 C pz 42 1.562070 2 C pz
41 1.371432 2 C py 58 -1.337746 2 C dzz
Vector 97 Occ=0.000000D+00 E= 1.295415D+00
MO Center= -6.5D-01, -7.0D-01, -3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239877 2 C s 10 -9.386982 1 C s
109 -6.791434 4 C s 39 5.507151 2 C s
14 -5.169552 1 C s 105 -4.525064 4 C s
80 -3.674173 3 Cl s 11 -3.537894 1 C px
6 2.716848 1 C s 27 2.686294 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.306047D+00
MO Center= -4.4D-01, -6.0D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.161417 2 C s 109 -7.079157 4 C s
10 -5.788786 1 C s 39 -5.807761 2 C s
105 3.768066 4 C s 14 -3.705447 1 C s
11 -3.394516 1 C px 40 -3.343927 2 C px
35 2.891766 2 C s 110 2.729720 4 C px
Vector 99 Occ=0.000000D+00 E= 1.324693D+00
MO Center= -6.0D-01, -6.9D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.415738 4 C s 39 -7.437358 2 C s
109 -6.273669 4 C s 41 4.360401 2 C py
10 -2.765510 1 C s 107 2.593630 4 C py
45 -2.523890 2 C py 106 -2.318853 4 C px
64 -1.728684 3 Cl s 137 1.716490 6 H s
Vector 100 Occ=0.000000D+00 E= 1.356852D+00
MO Center= -6.5D-01, -4.3D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -5.321973 2 C px 39 5.169243 2 C s
6 -2.852726 1 C s 24 -2.698753 1 C dxx
44 2.353692 2 C px 58 -2.197192 2 C dzz
14 1.881133 1 C s 27 -1.886371 1 C dyy
176 1.725795 10 H s 35 -1.575403 2 C s
Vector 101 Occ=0.000000D+00 E= 1.380991D+00
MO Center= -5.7D-01, -4.2D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.456092 2 C s 43 -5.599709 2 C s
119 -2.837817 4 C dxx 6 -2.319815 1 C s
136 2.328390 6 H s 146 2.310422 7 H s
24 -2.277263 1 C dxx 27 -2.132770 1 C dyy
64 -2.096106 3 Cl s 58 -1.977304 2 C dzz
Vector 102 Occ=0.000000D+00 E= 1.403231D+00
MO Center= -4.8D-01, -6.0D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.320557 1 C s 14 -2.191476 1 C s
35 2.187142 2 C s 53 2.042286 2 C dxx
39 -1.891687 2 C s 11 -1.828969 1 C px
123 1.746198 4 C dyz 40 1.735815 2 C px
106 -1.682670 4 C px 55 -1.410003 2 C dxz
Vector 103 Occ=0.000000D+00 E= 1.433474D+00
MO Center= -3.6D-01, -1.0D+00, -4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.211594 2 C s 10 6.038944 1 C s
101 -3.093369 4 C s 122 -2.774929 4 C dyy
105 2.562219 4 C s 109 -2.540831 4 C s
56 2.429204 2 C dyy 120 2.301563 4 C dxy
35 2.219529 2 C s 41 -2.125113 2 C py
Vector 104 Occ=0.000000D+00 E= 1.458490D+00
MO Center= -2.8D-01, -5.4D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.327337 2 C s 105 -3.076773 4 C s
43 2.511577 2 C s 57 2.143983 2 C dyz
6 -1.768174 1 C s 56 -1.761703 2 C dyy
35 -1.660996 2 C s 24 -1.616754 1 C dxx
177 -1.605228 10 H s 147 1.378764 7 H s
Vector 105 Occ=0.000000D+00 E= 1.475105D+00
MO Center= -6.4D-01, -3.8D-01, -7.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.048614 2 C s 10 -7.729957 1 C s
39 5.916054 2 C s 109 -4.973185 4 C s
29 4.158588 1 C dzz 6 3.693371 1 C s
14 -3.534738 1 C s 177 -2.980272 10 H s
80 -2.932123 3 Cl s 24 2.724910 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.488840D+00
MO Center= -1.1D+00, -5.4D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.098716 1 C s 156 -3.695281 8 H s
43 -2.850166 2 C s 13 2.830904 1 C pz
157 -2.429667 8 H s 176 2.294056 10 H s
164 2.124530 8 H pz 146 1.949191 7 H s
9 1.841897 1 C pz 29 1.725559 1 C dzz
Vector 107 Occ=0.000000D+00 E= 1.513046D+00
MO Center= -1.3D-01, -9.2D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.829064 2 C s 10 -8.676947 1 C s
43 -8.537145 2 C s 35 -4.430483 2 C s
6 4.021300 1 C s 58 -3.593487 2 C dzz
14 3.425147 1 C s 56 -3.406591 2 C dyy
126 3.030219 5 H s 11 -2.920824 1 C px
Vector 108 Occ=0.000000D+00 E= 1.524169D+00
MO Center= -5.9D-01, -8.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.101814 1 C s 10 -5.227698 1 C s
43 -5.116013 2 C s 105 4.356473 4 C s
39 -4.089319 2 C s 166 -3.796339 9 H s
6 3.035268 1 C s 27 2.475755 1 C dyy
29 2.225340 1 C dzz 28 2.131566 1 C dyz
Vector 109 Occ=0.000000D+00 E= 1.543880D+00
MO Center= -3.2D-01, -8.5D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.468214 1 C s 166 3.001381 9 H s
39 -2.800285 2 C s 43 -2.588023 2 C s
25 -2.503951 1 C dxy 109 2.207709 4 C s
26 -2.149088 1 C dxz 107 -2.011693 4 C py
27 -1.859705 1 C dyy 12 1.758787 1 C py
Vector 110 Occ=0.000000D+00 E= 1.562287D+00
MO Center= 2.6D-01, -8.1D-01, -2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.931052 4 C s 109 -7.868964 4 C s
43 7.799785 2 C s 122 -4.480447 4 C dyy
10 3.599678 1 C s 35 3.165356 2 C s
39 -3.167977 2 C s 176 -2.935985 10 H s
58 2.839784 2 C dzz 126 2.690298 5 H s
Vector 111 Occ=0.000000D+00 E= 1.601662D+00
MO Center= -4.6D-01, -5.8D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.845078 2 C s 109 -7.161694 4 C s
14 -4.271964 1 C s 80 -4.228400 3 Cl s
105 -3.847424 4 C s 39 -3.733282 2 C s
176 -3.693735 10 H s 35 3.599952 2 C s
10 3.392408 1 C s 177 -2.830159 10 H s
Vector 112 Occ=0.000000D+00 E= 1.617867D+00
MO Center= -4.6D-01, -6.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.447653 2 C s 10 -7.903844 1 C s
43 -6.673298 2 C s 109 3.980087 4 C s
56 -3.402863 2 C dyy 35 -3.316243 2 C s
58 -3.227070 2 C dzz 105 -3.147611 4 C s
53 -2.358765 2 C dxx 54 -2.358749 2 C dxy
Vector 113 Occ=0.000000D+00 E= 1.638305D+00
MO Center= -1.2D+00, -3.6D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.405084 2 C s 14 8.802751 1 C s
105 -6.076322 4 C s 43 -5.563058 2 C s
35 -4.140642 2 C s 58 -3.411603 2 C dzz
55 3.048701 2 C dxz 11 -2.794887 1 C px
176 2.677135 10 H s 56 -2.642399 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.698455D+00
MO Center= -7.7D-01, -8.5D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.542929 2 C s 6 5.502111 1 C s
14 5.513018 1 C s 10 -5.376366 1 C s
27 4.202822 1 C dyy 146 -3.956656 7 H s
136 3.692875 6 H s 109 -3.288364 4 C s
29 3.050211 1 C dzz 119 -3.046627 4 C dxx
Vector 115 Occ=0.000000D+00 E= 1.777729D+00
MO Center= -6.6D-02, -6.9D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.508734 3 Cl s 126 4.323217 5 H s
101 -4.290703 4 C s 136 3.692862 6 H s
39 -3.599303 2 C s 119 -3.501138 4 C dxx
53 3.206528 2 C dxx 122 -3.167336 4 C dyy
120 -3.036433 4 C dxy 25 -2.229513 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.805454D+00
MO Center= 5.4D-01, 8.9D-01, 5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.336002 3 Cl s 80 -6.382511 3 Cl s
39 -5.459599 2 C s 95 -4.910482 3 Cl dzz
90 -4.816044 3 Cl dxx 93 -4.797911 3 Cl dyy
43 2.644697 2 C s 35 2.292433 2 C s
63 -1.785865 3 Cl s 109 1.738600 4 C s
Vector 117 Occ=0.000000D+00 E= 2.356463D+00
MO Center= 4.1D-01, 9.1D-01, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.067824 1 C s 39 1.974915 2 C s
74 1.941048 3 Cl px 71 -1.738919 3 Cl px
10 -1.352218 1 C s 77 -1.155205 3 Cl px
109 -1.061845 4 C s 44 0.796125 2 C px
35 -0.683851 2 C s 65 0.678331 3 Cl px
Vector 118 Occ=0.000000D+00 E= 2.370299D+00
MO Center= 5.8D-01, 1.0D+00, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.892569 2 C s 109 -2.334715 4 C s
76 1.747927 3 Cl pz 73 -1.565797 3 Cl pz
75 -1.338059 3 Cl py 39 -1.263352 2 C s
72 1.188255 3 Cl py 79 -1.064471 3 Cl pz
80 -1.035436 3 Cl s 46 0.864956 2 C pz
Vector 119 Occ=0.000000D+00 E= 2.450264D+00
MO Center= 4.9D-01, 8.8D-01, 4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.118773 2 C s 39 3.093175 2 C s
14 -2.251806 1 C s 10 -1.973794 1 C s
109 -1.584754 4 C s 105 -1.389103 4 C s
46 1.076794 2 C pz 85 0.921246 3 Cl dxy
6 0.743329 1 C s 84 -0.671422 3 Cl dxx
Vector 120 Occ=0.000000D+00 E= 2.476706D+00
MO Center= 5.3D-01, 9.0D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.929189 2 C s 105 -2.336050 4 C s
80 -1.794702 3 Cl s 10 1.253288 1 C s
109 -1.178413 4 C s 41 -1.136515 2 C py
86 -0.955720 3 Cl dxz 46 0.933441 2 C pz
39 0.876560 2 C s 88 0.838668 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.509712D+00
MO Center= 5.2D-01, 8.6D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.074299 2 C s 14 2.055151 1 C s
75 1.619411 3 Cl py 80 1.602736 3 Cl s
42 1.505556 2 C pz 72 -1.168621 3 Cl py
76 1.092204 3 Cl pz 86 -1.024790 3 Cl dxz
45 -0.925786 2 C py 73 -0.780313 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 2.541430D+00
MO Center= 6.7D-02, 6.8D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.642791 2 C s 40 -1.385844 2 C px
156 1.343639 8 H s 10 -1.336061 1 C s
43 1.229368 2 C s 80 -1.065069 3 Cl s
85 0.993219 3 Cl dxy 88 -0.841615 3 Cl dyz
91 -0.841983 3 Cl dxy 86 0.832107 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.591495D+00
MO Center= 5.2D-01, 7.6D-01, 3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.180553 2 C s 105 -1.437939 4 C s
64 -1.174248 3 Cl s 41 -1.114378 2 C py
95 1.083883 3 Cl dzz 42 1.012330 2 C pz
110 0.941427 4 C px 56 -0.826706 2 C dyy
44 -0.789215 2 C px 87 0.790860 3 Cl dyy
Vector 124 Occ=0.000000D+00 E= 2.668614D+00
MO Center= -1.0D+00, -9.4D-02, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.500224 2 C s 39 -3.299763 2 C s
109 -2.931253 4 C s 14 -2.851134 1 C s
146 -2.778613 7 H s 176 2.440850 10 H s
13 -1.991417 1 C pz 156 1.824901 8 H s
166 -1.832903 9 H s 6 1.485668 1 C s
Vector 125 Occ=0.000000D+00 E= 2.743829D+00
MO Center= 2.6D-01, -2.5D-01, -1.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.820484 2 C s 64 -5.296566 3 Cl s
109 -5.032907 4 C s 39 2.836027 2 C s
126 -2.402431 5 H s 136 -2.299410 6 H s
101 1.927255 4 C s 41 1.844266 2 C py
166 1.541968 9 H s 45 -1.494600 2 C py
Vector 126 Occ=0.000000D+00 E= 2.752138D+00
MO Center= -3.3D-01, -1.9D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.606492 6 H s 166 -2.610557 9 H s
39 2.354283 2 C s 109 2.247569 4 C s
64 -1.669829 3 Cl s 14 -1.581154 1 C s
12 -1.482224 1 C py 146 1.388535 7 H s
42 1.340314 2 C pz 40 1.217439 2 C px
Vector 127 Occ=0.000000D+00 E= 2.812612D+00
MO Center= -1.3D-01, -7.8D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.704470 3 Cl s 126 -3.536615 5 H s
101 2.174619 4 C s 136 -1.839033 6 H s
146 1.681483 7 H s 119 1.408712 4 C dxx
10 -1.357617 1 C s 12 -1.327829 1 C py
122 1.256469 4 C dyy 133 -1.130875 5 H py
Vector 128 Occ=0.000000D+00 E= 2.862588D+00
MO Center= 2.5D-01, -9.8D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.554483 2 C s 176 3.149849 10 H s
39 -1.905201 2 C s 156 -1.894453 8 H s
14 -1.680698 1 C s 136 -1.600513 6 H s
64 1.456168 3 Cl s 10 1.248874 1 C s
104 1.211105 4 C pz 41 -1.149460 2 C py
Vector 129 Occ=0.000000D+00 E= 2.892614D+00
MO Center= 1.1D-01, -1.1D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.252538 5 H s 136 -2.943482 6 H s
106 2.591001 4 C px 146 2.525703 7 H s
43 -2.224710 2 C s 14 1.924914 1 C s
39 1.904430 2 C s 110 -1.889200 4 C px
138 1.462921 6 H s 109 1.308059 4 C s
Vector 130 Occ=0.000000D+00 E= 2.960789D+00
MO Center= -5.3D-01, -6.3D-01, -6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.240374 1 C s 43 -4.156087 2 C s
166 2.966503 9 H s 10 -2.261666 1 C s
136 2.178000 6 H s 101 -1.679329 4 C s
126 1.680894 5 H s 176 1.638200 10 H s
109 1.561302 4 C s 156 1.483290 8 H s
Vector 131 Occ=0.000000D+00 E= 2.992779D+00
MO Center= -6.8D-02, -7.0D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.276057 10 H s 156 -2.437502 8 H s
43 2.394896 2 C s 35 -1.505206 2 C s
14 -1.482528 1 C s 53 -1.213252 2 C dxx
101 1.151420 4 C s 42 1.119553 2 C pz
178 -1.119226 10 H s 6 1.082727 1 C s
Vector 132 Occ=0.000000D+00 E= 3.039640D+00
MO Center= -5.0D-01, -6.3D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.932273 1 C s 156 -2.759566 8 H s
166 -1.959948 9 H s 146 -1.074683 7 H s
6 1.051269 1 C s 126 1.014021 5 H s
14 -0.995234 1 C s 105 -0.998107 4 C s
164 0.983978 8 H pz 24 0.899759 1 C dxx
Vector 133 Occ=0.000000D+00 E= 3.160162D+00
MO Center= -5.9D-01, -5.7D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.547536 7 H s 10 -1.832678 1 C s
136 1.573823 6 H s 12 -1.190862 1 C py
105 -0.972125 4 C s 80 -0.906914 3 Cl s
25 0.819827 1 C dxy 43 0.774228 2 C s
101 -0.724154 4 C s 8 -0.685139 1 C py
Vector 134 Occ=0.000000D+00 E= 3.210826D+00
MO Center= -1.3D+00, -4.9D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.461921 2 C s 156 1.914272 8 H s
166 -1.804685 9 H s 13 -1.374829 1 C pz
109 -1.315201 4 C s 26 1.203974 1 C dxz
39 -1.062296 2 C s 17 0.951230 1 C pz
146 -0.935144 7 H s 28 0.912806 1 C dyz
Vector 135 Occ=0.000000D+00 E= 3.246694D+00
MO Center= -5.8D-01, -4.5D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.683274 5 H s 166 1.683584 9 H s
109 -1.482726 4 C s 10 -1.146615 1 C s
103 1.020940 4 C py 25 -0.938811 1 C dxy
122 -0.907390 4 C dyy 176 -0.831426 10 H s
54 0.804751 2 C dxy 19 0.796338 1 C dxy
Vector 136 Occ=0.000000D+00 E= 3.281222D+00
MO Center= 1.1D-02, -1.1D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.223262 2 C s 109 -1.965363 4 C s
64 -0.971074 3 Cl s 115 -0.931568 4 C dxz
156 -0.814433 8 H s 10 0.791376 1 C s
42 0.755632 2 C pz 117 -0.744472 4 C dyz
80 -0.729717 3 Cl s 123 0.718722 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.356710D+00
MO Center= 1.8D-01, -1.3D+00, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.039836 2 C s 10 -3.114394 1 C s
109 -2.702450 4 C s 14 -2.158276 1 C s
120 1.706878 4 C dxy 40 -1.533511 2 C px
39 1.200567 2 C s 127 1.179212 5 H s
41 -1.172561 2 C py 110 1.069758 4 C px
Vector 138 Occ=0.000000D+00 E= 3.424762D+00
MO Center= -2.7D-01, -7.7D-01, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.435614 1 C s 43 -2.157427 2 C s
11 1.737365 1 C px 40 1.714604 2 C px
109 1.674827 4 C s 53 -1.190570 2 C dxx
156 -1.155122 8 H s 24 1.146134 1 C dxx
105 -1.108155 4 C s 64 -1.101742 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.430630D+00
MO Center= 2.6D-01, -1.1D+00, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.034056 2 C s 42 -1.942863 2 C pz
176 -1.665000 10 H s 39 -1.454903 2 C s
105 -1.236865 4 C s 35 1.142488 2 C s
177 -1.123143 10 H s 64 1.034267 3 Cl s
14 -1.004175 1 C s 6 -0.984716 1 C s
Vector 140 Occ=0.000000D+00 E= 3.444291D+00
MO Center= -1.0D-01, -5.2D-01, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.425938 2 C s 105 -2.911349 4 C s
176 2.702487 10 H s 10 -2.249373 1 C s
42 2.190245 2 C pz 57 2.130270 2 C dyz
38 1.889033 2 C pz 101 1.872219 4 C s
58 -1.515250 2 C dzz 35 -1.496776 2 C s
Vector 141 Occ=0.000000D+00 E= 3.491829D+00
MO Center= -7.4D-01, -5.2D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.493337 1 C s 105 -3.037657 4 C s
109 2.783981 4 C s 11 2.654398 1 C px
6 -2.618832 1 C s 27 -2.188260 1 C dyy
43 -2.151340 2 C s 146 2.159681 7 H s
40 1.854086 2 C px 7 1.730259 1 C px
Vector 142 Occ=0.000000D+00 E= 3.494904D+00
MO Center= -3.1D-01, -7.6D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.267954 2 C s 43 -2.582609 2 C s
105 -2.258264 4 C s 40 -2.063767 2 C px
14 1.904641 1 C s 41 -1.873345 2 C py
10 -1.392290 1 C s 11 -1.270679 1 C px
6 -1.193865 1 C s 136 1.180569 6 H s
Vector 143 Occ=0.000000D+00 E= 3.518811D+00
MO Center= -8.3D-01, -6.6D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.638608 2 C s 105 -1.923404 4 C s
41 -1.516876 2 C py 14 -1.452863 1 C s
28 -1.258647 1 C dyz 26 1.179418 1 C dxz
55 1.053606 2 C dxz 22 0.978431 1 C dyz
25 0.981898 1 C dxy 10 0.971852 1 C s
Vector 144 Occ=0.000000D+00 E= 3.556634D+00
MO Center= -7.3D-01, -5.3D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.463805 2 C s 10 -1.970171 1 C s
166 1.749440 9 H s 41 -1.632443 2 C py
43 -1.583836 2 C s 9 1.512306 1 C pz
12 1.458740 1 C py 109 1.165813 4 C s
57 -1.037202 2 C dyz 105 -1.026587 4 C s
Vector 145 Occ=0.000000D+00 E= 3.565804D+00
MO Center= -8.6D-01, -4.1D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.431048 2 C s 109 -2.872670 4 C s
42 -2.114662 2 C pz 13 1.949095 1 C pz
40 -1.943635 2 C px 176 -1.441987 10 H s
26 1.393631 1 C dxz 156 -1.397385 8 H s
136 -1.252188 6 H s 80 -1.240355 3 Cl s
Vector 146 Occ=0.000000D+00 E= 3.616105D+00
MO Center= -6.8D-02, -6.0D-01, -4.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.219762 2 C s 55 1.999654 2 C dxz
109 -1.750297 4 C s 49 -1.331465 2 C dxz
58 1.136131 2 C dzz 12 -0.846129 1 C py
25 -0.841358 1 C dxy 102 -0.783807 4 C px
41 0.778803 2 C py 26 0.759636 1 C dxz
Vector 147 Occ=0.000000D+00 E= 3.622033D+00
MO Center= -2.3D-01, -5.1D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.484077 2 C s 14 -2.982889 1 C s
6 2.712252 1 C s 146 -2.319600 7 H s
166 -2.314611 9 H s 176 -2.232416 10 H s
27 1.849601 1 C dyy 126 1.676610 5 H s
54 1.652346 2 C dxy 39 1.495075 2 C s
Vector 148 Occ=0.000000D+00 E= 3.674222D+00
MO Center= -1.1D+00, -3.5D-01, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.589955 8 H s 43 -2.616286 2 C s
9 -2.451351 1 C pz 146 -2.106597 7 H s
109 1.969571 4 C s 8 1.665904 1 C py
164 -1.597585 8 H pz 26 1.563678 1 C dxz
29 -1.565355 1 C dzz 13 -1.471603 1 C pz
Vector 149 Occ=0.000000D+00 E= 3.677934D+00
MO Center= -1.6D-01, -6.1D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.577879 2 C s 105 -3.157896 4 C s
54 -2.682597 2 C dxy 107 -2.153157 4 C py
156 -1.988202 8 H s 41 -1.891090 2 C py
122 -1.740616 4 C dyy 40 1.560717 2 C px
101 -1.412379 4 C s 109 1.382187 4 C s
Vector 150 Occ=0.000000D+00 E= 3.721391D+00
MO Center= -8.1D-01, -4.7D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.595535 9 H s 43 3.109609 2 C s
28 -2.836448 1 C dyz 8 2.233758 1 C py
12 1.943005 1 C py 146 -1.914362 7 H s
57 1.839840 2 C dyz 126 1.580228 5 H s
103 1.416251 4 C py 9 1.228884 1 C pz
Vector 151 Occ=0.000000D+00 E= 3.807999D+00
MO Center= -3.3D-01, -6.8D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.972281 2 C s 126 -3.100566 5 H s
120 2.784494 4 C dxy 176 -2.576284 10 H s
55 -2.394904 2 C dxz 146 -2.334446 7 H s
101 2.231490 4 C s 109 -2.185791 4 C s
14 -2.016238 1 C s 122 2.025213 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.823335D+00
MO Center= -1.5D+00, -4.9D-01, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.609752 5 H s 39 1.345005 2 C s
176 1.165036 10 H s 43 -1.123279 2 C s
101 -1.105577 4 C s 58 -1.046339 2 C dzz
35 -0.986270 2 C s 42 0.860130 2 C pz
120 -0.861630 4 C dxy 109 0.853751 4 C s
Vector 153 Occ=0.000000D+00 E= 3.853144D+00
MO Center= -1.1D-01, -1.1D+00, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.832719 2 C s 136 -4.593786 6 H s
109 -4.378765 4 C s 119 3.444235 4 C dxx
39 -2.862781 2 C s 102 2.392511 4 C px
101 2.354246 4 C s 58 2.202839 2 C dzz
35 2.072263 2 C s 121 1.931977 4 C dxz
Vector 154 Occ=0.000000D+00 E= 3.943820D+00
MO Center= -8.9D-01, -6.3D-01, -6.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.493239 2 C s 14 4.169029 1 C s
105 1.499866 4 C s 176 1.273299 10 H s
11 -1.206736 1 C px 15 0.958288 1 C px
177 0.956910 10 H s 7 -0.949908 1 C px
55 0.925015 2 C dxz 40 -0.917946 2 C px
Vector 155 Occ=0.000000D+00 E= 3.953186D+00
MO Center= -2.8D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.084304 2 C s 109 -2.016068 4 C s
39 1.674841 2 C s 10 -1.280058 1 C s
14 -1.192047 1 C s 106 0.797261 4 C px
40 -0.788542 2 C px 127 0.760082 5 H s
105 -0.754304 4 C s 25 -0.618570 1 C dxy
Vector 156 Occ=0.000000D+00 E= 3.989011D+00
MO Center= 3.3D-01, -1.9D+00, -1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.685689 2 C s 109 -1.147816 4 C s
105 0.967075 4 C s 131 -0.919683 5 H pz
134 0.765715 5 H pz 11 -0.757217 1 C px
108 -0.701302 4 C pz 10 -0.677721 1 C s
120 -0.621998 4 C dxy 141 -0.583612 6 H pz
Vector 157 Occ=0.000000D+00 E= 4.021778D+00
MO Center= 8.6D-01, -1.7D+00, -4.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.059045 2 C s 80 -1.381582 3 Cl s
109 -1.313042 4 C s 14 1.165461 1 C s
141 -0.833683 6 H pz 115 0.828984 4 C dxz
121 -0.748860 4 C dxz 144 0.749470 6 H pz
64 0.574855 3 Cl s 131 0.553988 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.044377D+00
MO Center= -9.9D-01, -4.8D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.039573 2 C s 14 2.985323 1 C s
105 1.808358 4 C s 39 -1.406875 2 C s
146 -1.200299 7 H s 11 -1.059422 1 C px
80 0.924323 3 Cl s 6 0.851312 1 C s
101 -0.852359 4 C s 7 -0.834278 1 C px
Vector 159 Occ=0.000000D+00 E= 4.064322D+00
MO Center= -1.1D+00, -5.0D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.600103 2 C s 109 -1.355624 4 C s
120 1.034480 4 C dxy 46 0.997235 2 C pz
64 -0.997549 3 Cl s 126 -0.953905 5 H s
105 -0.817538 4 C s 42 0.774793 2 C pz
55 -0.774430 2 C dxz 146 -0.698737 7 H s
Vector 160 Occ=0.000000D+00 E= 4.101838D+00
MO Center= -2.9D-01, -4.3D-01, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.490905 2 C s 105 -2.445991 4 C s
14 2.015496 1 C s 41 -1.876572 2 C py
43 -1.682767 2 C s 35 -1.207953 2 C s
176 1.047975 10 H s 136 0.984410 6 H s
58 -0.978410 2 C dzz 107 -0.975992 4 C py
Vector 161 Occ=0.000000D+00 E= 4.119564D+00
MO Center= -4.2D-01, -4.8D-01, -6.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.070616 2 C pz 107 -1.034430 4 C py
136 -1.003183 6 H s 64 -0.924048 3 Cl s
119 0.922393 4 C dxx 40 0.846030 2 C px
166 0.845523 9 H s 39 0.741875 2 C s
102 0.729991 4 C px 146 0.645562 7 H s
Vector 162 Occ=0.000000D+00 E= 4.130308D+00
MO Center= -1.2D+00, -2.2D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.385493 1 C pz 157 -0.882710 8 H s
10 0.852905 1 C s 182 -0.761125 10 H px
154 -0.726888 7 H pz 151 0.707233 7 H pz
40 0.695635 2 C px 105 -0.670966 4 C s
179 0.636255 10 H px 174 -0.583471 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.143991D+00
MO Center= -3.5D-01, -6.2D-01, -6.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.687489 2 C py 101 0.832318 4 C s
40 -0.789591 2 C px 176 -0.769677 10 H s
10 -0.727680 1 C s 42 -0.688908 2 C pz
183 -0.670243 10 H py 12 -0.631631 1 C py
122 0.622848 4 C dyy 180 0.625345 10 H py
Vector 164 Occ=0.000000D+00 E= 4.208000D+00
MO Center= -5.2D-01, -9.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.917031 2 C s 14 -1.412290 1 C s
105 -1.190719 4 C s 12 1.098848 1 C py
10 -1.090548 1 C s 106 1.065450 4 C px
107 -1.007946 4 C py 40 -0.925786 2 C px
41 -0.791870 2 C py 64 -0.726942 3 Cl s
Vector 165 Occ=0.000000D+00 E= 4.253682D+00
MO Center= -5.6D-01, -8.5D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.137366 2 C s 43 4.918428 2 C s
105 -3.698397 4 C s 80 -2.320794 3 Cl s
10 -1.661627 1 C s 109 -1.518323 4 C s
11 -1.383660 1 C px 126 1.348798 5 H s
103 1.240062 4 C py 177 -1.218449 10 H s
Vector 166 Occ=0.000000D+00 E= 4.301029D+00
MO Center= -1.5D+00, -5.3D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.431835 1 C s 43 2.136062 2 C s
14 1.837158 1 C s 109 -1.510287 4 C s
136 1.345555 6 H s 64 -1.262815 3 Cl s
156 -1.201601 8 H s 119 -1.151969 4 C dxx
40 -1.113239 2 C px 146 -1.104548 7 H s
Vector 167 Occ=0.000000D+00 E= 4.568483D+00
MO Center= -1.5D-01, -6.8D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.899365 3 Cl s 63 2.559595 3 Cl s
43 2.082392 2 C s 14 2.039686 1 C s
80 -2.011988 3 Cl s 105 1.788713 4 C s
93 -1.599218 3 Cl dyy 95 -1.537238 3 Cl dzz
126 -1.525299 5 H s 90 -1.511995 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.595717D+00
MO Center= 4.3D-01, 8.0D-01, 3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.579455 3 Cl s 63 6.451678 3 Cl s
90 -4.093455 3 Cl dxx 95 -4.045779 3 Cl dzz
93 -4.003483 3 Cl dyy 62 -3.487937 3 Cl s
87 -3.055961 3 Cl dyy 89 -3.047060 3 Cl dzz
84 -3.029320 3 Cl dxx 80 -2.681582 3 Cl s
Vector 169 Occ=0.000000D+00 E= 4.830694D+00
MO Center= -2.3D-01, -9.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.546603 2 C px 7 1.306894 1 C px
40 1.064580 2 C px 105 -1.048690 4 C s
6 0.976204 1 C s 103 -0.945521 4 C py
24 0.934064 1 C dxx 39 0.800135 2 C s
53 -0.705096 2 C dxx 37 -0.668754 2 C py
Vector 170 Occ=0.000000D+00 E= 4.926242D+00
MO Center= 1.8D-02, -6.3D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.844300 2 C s 14 -2.116838 1 C s
109 -1.774554 4 C s 101 -1.309129 4 C s
119 -1.113196 4 C dxx 37 -1.039312 2 C py
56 1.028962 2 C dyy 80 -0.995020 3 Cl s
122 -0.997910 4 C dyy 103 -0.989624 4 C py
Vector 171 Occ=0.000000D+00 E= 4.997424D+00
MO Center= 4.8D-01, -1.6D+00, -9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.187085 4 C px 102 1.174292 4 C px
137 1.157973 6 H s 127 -1.019438 5 H s
139 0.910884 6 H px 64 0.776503 3 Cl s
116 -0.634040 4 C dyy 126 0.632347 5 H s
45 0.627754 2 C py 138 0.628776 6 H s
Vector 172 Occ=0.000000D+00 E= 5.027326D+00
MO Center= -1.4D+00, -7.1D-01, -6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.468748 2 C s 8 -1.252051 1 C py
166 -1.177698 9 H s 22 1.054098 1 C dyz
14 -0.867534 1 C s 146 0.865807 7 H s
80 -0.839717 3 Cl s 9 -0.821836 1 C pz
54 -0.805482 2 C dxy 19 0.759976 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.048875D+00
MO Center= -1.7D+00, -1.0D-01, -2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.334930 2 C s 109 -2.642872 4 C s
39 -1.600035 2 C s 9 -1.236437 1 C pz
14 -1.177259 1 C s 146 -0.977076 7 H s
8 0.965411 1 C py 55 -0.966340 2 C dxz
156 0.959192 8 H s 161 -0.850527 8 H pz
Vector 174 Occ=0.000000D+00 E= 8.725507D+00
MO Center= 2.4D-01, -8.8D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.166529 2 C s 43 -5.889311 2 C s
101 5.002168 4 C s 35 4.258758 2 C s
105 3.442843 4 C s 14 2.636198 1 C s
50 -2.407583 2 C dyy 47 -2.380761 2 C dxx
52 -2.387022 2 C dzz 56 -2.335522 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.793986D+00
MO Center= -9.7D-01, -5.0D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.679269 1 C s 6 5.589741 1 C s
39 3.813523 2 C s 105 -3.663975 4 C s
18 -2.660398 1 C dxx 21 -2.653771 1 C dyy
23 -2.661540 1 C dzz 35 2.502708 2 C s
101 -2.354562 4 C s 27 -2.114813 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.834347D+00
MO Center= -3.1D-01, -7.7D-01, -3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.830692 2 C s 10 5.347168 1 C s
105 5.117980 4 C s 101 3.831485 4 C s
6 3.409821 1 C s 35 -3.080428 2 C s
113 -1.965918 4 C dxx 118 -1.966288 4 C dzz
116 -1.928587 4 C dyy 21 -1.850605 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440869D+01
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.980408 3 Cl s 63 4.806142 3 Cl s
61 -3.154004 3 Cl s 84 -2.575075 3 Cl dxx
87 -2.578578 3 Cl dyy 89 -2.576433 3 Cl dzz
90 -1.992789 3 Cl dxx 95 -1.987710 3 Cl dzz
93 -1.975239 3 Cl dyy 80 -1.418742 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613575D+01
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.869098 3 Cl pz 67 2.844617 3 Cl pz
73 -2.045458 3 Cl pz 43 1.638132 2 C s
68 -1.374006 3 Cl px 65 -1.362192 3 Cl px
69 -1.356072 3 Cl py 66 -1.344362 3 Cl py
76 1.123292 3 Cl pz 71 0.978176 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.617701D+01
MO Center= 6.0D-01, 1.1D+00, 5.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.868494 3 Cl px 65 2.844881 3 Cl px
71 -2.048158 3 Cl px 69 -1.874637 3 Cl py
66 -1.859314 3 Cl py 72 1.340420 3 Cl py
74 1.126023 3 Cl px 109 -0.801801 4 C s
75 -0.746428 3 Cl py 43 0.610840 2 C s
Vector 180 Occ=0.000000D+00 E= 2.730370D+01
MO Center= 5.8D-01, 1.0D+00, 5.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.658024 3 Cl py 69 2.652119 3 Cl py
72 -2.077041 3 Cl py 67 1.931271 3 Cl pz
70 1.926767 3 Cl pz 39 1.847780 2 C s
43 -1.807155 2 C s 75 1.550483 3 Cl py
73 -1.511844 3 Cl pz 65 1.407700 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469573D+01
MO Center= 4.9D-01, -1.4D+00, -1.3D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.060836 4 C s 101 5.730226 4 C s
43 -5.446835 2 C s 97 -4.182336 4 C s
39 3.726578 2 C s 14 2.828463 1 C s
118 -2.547880 4 C dzz 116 -2.527040 4 C dyy
113 -2.509348 4 C dxx 124 -2.471143 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.498573D+01
MO Center= -1.3D+00, -3.2D-01, -4.7D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.589047 1 C s 6 5.544743 1 C s
2 -4.186280 1 C s 39 3.729688 2 C s
18 -2.559832 1 C dxx 24 -2.568893 1 C dxx
21 -2.531394 1 C dyy 23 -2.537544 1 C dzz
27 -2.452924 1 C dyy 29 -2.391857 1 C dzz
Vector 183 Occ=0.000000D+00 E= 3.537663D+01
MO Center= -1.9D-01, -4.2D-01, -4.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.427005 2 C s 10 -5.362442 1 C s
105 -4.343715 4 C s 35 4.217131 2 C s
31 -3.999424 2 C s 56 -3.000845 2 C dyy
58 -2.972066 2 C dzz 53 -2.955154 2 C dxx
52 -2.464572 2 C dzz 50 -2.437190 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214114D+02
MO Center= 6.0D-01, 1.1D+00, 5.4D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978657 3 Cl s 61 -1.764216 3 Cl s
59 -1.555368 3 Cl s 64 1.145042 3 Cl s
63 1.091521 3 Cl s 62 0.779603 3 Cl s
84 -0.618322 3 Cl dxx 87 -0.619043 3 Cl dyy
89 -0.618555 3 Cl dzz 90 -0.452685 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.896 0.898 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.996 0.991 0.992 0.993 0.997 0.993 0.994 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.899 0.988 0.925 0.914 0.971 0.964 0.790 0.787 0.987 0.932
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 33 39 41
overlap 0.814 0.873 0.935 0.827 0.943 0.795 0.935 0.509 0.762 0.643
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.644 0.943 0.943 0.968 0.991 0.975 0.984 0.982 0.990 0.942
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.952 0.966 0.993 0.996 0.903 0.904 0.983 0.985 0.990 0.980
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.907 0.984 0.903 0.783 0.809 0.769 0.765 0.931 0.879 0.895
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.835 0.859 0.961 0.965 0.965 0.970 0.962 0.964 0.996 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.990 0.993 0.994 0.987 0.985 0.979 0.996 0.986 0.997 0.994
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.988 0.993 0.999 0.995 0.954 0.955 0.997 0.991 0.992 0.989
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.988 0.995 0.996 0.987 0.971 0.976 0.949 0.917 0.919 0.943
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.956 0.980 0.998 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 0.996 0.969 0.975 0.935 0.918 0.993 0.989
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 136 135 137 139 138 140
overlap 0.974 0.997 0.979 0.882 0.730 0.845 0.950 0.901 0.921 0.779
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 149 148 150
overlap 0.672 0.832 0.958 0.938 0.967 0.965 0.954 0.921 0.940 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 155 154 156 157 158 159 160
overlap 0.992 0.991 0.995 0.885 0.854 0.906 0.938 0.985 0.977 0.913
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.918 0.992 0.988 0.935 0.951 0.996 0.974 0.986 0.963 0.814
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.811 0.959 0.999 0.929 0.902 0.918 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7553 (Exact = 0.7500)
center of mass
--------------
x = 0.10808275 y = 0.14948654 z = 0.07866519
moments of inertia (a.u.)
------------------
361.795493655768 -56.247340198051 -79.244928299367
-56.247340198051 283.484728669254 -89.220877939857
-79.244928299367 -89.220877939857 498.425521205104
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.360440 -0.645062 0.316143 -0.031521
1 0 1 0 -0.639990 0.967425 -1.723408 0.115993
1 0 0 1 -0.526858 -0.147655 -0.248932 -0.130271
2 2 0 0 -23.931398 -77.550292 -75.672437 129.291331
2 1 1 0 -0.398875 -11.834794 -14.613676 26.049595
2 1 0 1 0.275436 -21.628428 -22.161718 44.065582
2 0 2 0 -24.508953 -97.855940 -88.586075 161.933062
2 0 1 1 -0.084499 -22.660378 -22.466978 45.042858
2 0 0 2 -24.632028 -35.850117 -33.376436 44.594525
Line search:
step= 1.00 grad=-8.1D-05 hess= 4.9D-06 energy= -578.045568 mode=restrict
new step= 4.00 predicted energy= -578.045736
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55336567 -0.28856451 -0.47672972
2 C 6.0000 -0.04173982 -0.29231711 -0.53256869
3 Cl 17.0000 0.59018199 1.04184033 0.56449979
4 C 6.0000 0.55680192 -1.56735916 -0.08889799
5 H 1.0000 -0.01423271 -2.48281954 -0.13967553
6 H 1.0000 1.59245291 -1.61101800 0.21035745
7 H 1.0000 -1.96394589 0.67151988 -0.78329392
8 H 1.0000 -1.88054468 -0.50650179 0.54100163
9 H 1.0000 -1.94038055 -1.05946511 -1.14685140
10 H 1.0000 0.31671837 0.01490575 -1.51647721
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.5574748064
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1637640674 -0.2863651482 0.3257489764
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1475.5
Time prior to 1st pass: 1475.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0443875606 -7.35D+02 3.72D-04 1.62D-03 1497.9
3.18D-04 1.06D-03
d= 0,ls=0.0,diis 2 -578.0455523245 -1.16D-03 1.00D-04 5.79D-05 1520.3
7.43D-05 8.57D-05
d= 0,ls=0.0,diis 3 -578.0456911867 -1.39D-04 5.52D-05 8.66D-06 1542.7
4.57D-05 1.91D-05
d= 0,ls=0.0,diis 4 -578.0457204565 -2.93D-05 2.82D-05 5.04D-06 1565.1
2.17D-05 6.90D-06
d= 0,ls=0.0,diis 5 -578.0457268049 -6.35D-06 8.92D-06 5.51D-07 1587.5
8.23D-06 5.25D-07
d= 0,ls=0.0,diis 6 -578.0457273305 -5.26D-07 4.20D-06 7.74D-08 1609.9
3.40D-06 1.10D-07
Total DFT energy = -578.045727330451
One electron energy = -1103.549878250716
Coulomb energy = 415.610829973286
Exchange-Corr. energy = -46.664153859461
Nuclear repulsion energy = 156.557474806440
Numeric. integr. density = 40.999996138680
Total iterative time = 134.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026545D+02
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411438 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061775D+01
MO Center= -4.2D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566542 2 C s 31 0.453175 2 C s
39 0.068326 2 C s 35 0.026098 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056646D+01
MO Center= 5.6D-01, -1.6D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566437 4 C s 97 0.453585 4 C s
105 0.051916 4 C s 101 0.030731 4 C s
43 -0.025055 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054814D+01
MO Center= -1.6D+00, -2.9D-01, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566366 1 C s 2 0.453571 1 C s
10 0.053837 1 C s 6 0.030619 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796639D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615762 3 Cl s 61 0.498329 3 Cl s
60 -0.327502 3 Cl s 59 -0.121967 3 Cl s
64 0.025013 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521989D+00
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.928211 3 Cl py 67 0.721754 3 Cl pz
65 0.388244 3 Cl px 69 0.251634 3 Cl py
70 0.195662 3 Cl pz 68 0.105254 3 Cl px
72 0.034517 3 Cl py 73 0.026973 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.515187D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.804461 3 Cl py 67 -0.687853 3 Cl pz
65 -0.644164 3 Cl px 69 0.217976 3 Cl py
70 -0.186379 3 Cl pz 68 -0.174541 3 Cl px
72 0.028920 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.515062D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.984536 3 Cl px 67 -0.735102 3 Cl pz
68 0.266766 3 Cl px 70 -0.199177 3 Cl pz
66 0.159817 3 Cl py 69 0.043306 3 Cl py
71 0.035502 3 Cl px 73 -0.026528 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.678649D-01
MO Center= 1.3D-01, 1.3D-01, -3.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.429648 3 Cl s 35 0.312420 2 C s
62 -0.251744 3 Cl s 101 0.154394 4 C s
6 0.147233 1 C s 64 0.144474 3 Cl s
61 -0.130767 3 Cl s 31 -0.108911 2 C s
105 0.093500 4 C s 80 0.088911 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.571264D-01
MO Center= -2.6D-02, 7.4D-02, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.488073 3 Cl s 62 -0.285381 3 Cl s
6 -0.229076 1 C s 101 -0.200292 4 C s
64 0.196740 3 Cl s 35 -0.167065 2 C s
61 -0.148683 3 Cl s 105 -0.101825 4 C s
2 0.081945 1 C s 80 0.081867 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.943491D-01
MO Center= -4.6D-01, -8.6D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.349161 4 C s 6 0.325464 1 C s
105 -0.177550 4 C s 10 0.124936 1 C s
97 0.121988 4 C s 2 -0.115125 1 C s
36 -0.096695 2 C px 96 0.078873 4 C s
1 -0.075172 1 C s 135 -0.070104 6 H s
Vector 12 Occ=1.000000D+00 E=-6.741102D-01
MO Center= -8.1D-02, -5.6D-01, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335683 2 C s 101 -0.207720 4 C s
63 -0.169059 3 Cl s 6 -0.161543 1 C s
176 0.122071 10 H s 105 -0.115414 4 C s
175 0.112131 10 H s 64 -0.105171 3 Cl s
31 -0.103162 2 C s 62 0.100544 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.544529D-01
MO Center= -2.4D-01, -5.2D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.259685 2 C s 38 -0.173911 2 C pz
102 0.157163 4 C px 109 -0.133071 4 C s
42 -0.125950 2 C pz 136 0.126028 6 H s
9 -0.119767 1 C pz 176 0.119135 10 H s
34 -0.113709 2 C pz 146 0.111311 7 H s
Vector 14 Occ=1.000000D+00 E=-5.393607D-01
MO Center= -7.3D-03, -7.5D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.164961 3 Cl py 102 -0.155863 4 C px
126 0.139823 5 H s 64 0.134131 3 Cl s
38 -0.124934 2 C pz 136 -0.122215 6 H s
103 -0.118035 4 C py 98 -0.109734 4 C px
66 -0.108752 3 Cl py 63 0.103715 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.137462D-01
MO Center= -5.2D-01, -7.0D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.181276 4 C py 8 -0.156627 1 C py
166 0.154097 9 H s 37 -0.144102 2 C py
74 0.144511 3 Cl px 36 0.133839 2 C px
126 -0.133417 5 H s 99 0.124388 4 C py
7 -0.116293 1 C px 165 0.110539 9 H s
Vector 16 Occ=1.000000D+00 E=-4.553405D-01
MO Center= -8.1D-01, -5.0D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.198105 1 C pz 156 0.189960 8 H s
36 0.168004 2 C px 7 -0.154195 1 C px
13 0.147886 1 C pz 155 0.139957 8 H s
5 0.135609 1 C pz 40 0.134827 2 C px
32 0.108682 2 C px 43 0.108123 2 C s
Vector 17 Occ=1.000000D+00 E=-4.452137D-01
MO Center= -8.6D-01, -3.5D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208515 1 C py 146 0.202410 7 H s
12 0.166695 1 C py 145 0.151413 7 H s
102 -0.143726 4 C px 4 0.142923 1 C py
37 -0.126341 2 C py 136 -0.119477 6 H s
103 0.102028 4 C py 106 -0.098784 4 C px
Vector 18 Occ=1.000000D+00 E=-4.323517D-01
MO Center= -1.7D-01, -2.6D-02, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.276542 3 Cl py 76 0.224732 3 Cl pz
66 -0.176978 3 Cl py 64 0.143936 3 Cl s
67 -0.143786 3 Cl pz 166 -0.138488 9 H s
78 0.133145 3 Cl py 72 0.132306 3 Cl py
37 -0.118086 2 C py 9 0.117309 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.632497D-01
MO Center= 4.7D-01, 7.9D-01, 4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.453311 3 Cl px 77 0.314152 3 Cl px
65 -0.278825 3 Cl px 75 -0.247175 3 Cl py
71 0.212082 3 Cl px 78 -0.182963 3 Cl py
66 0.151960 3 Cl py 76 0.133502 3 Cl pz
43 -0.127087 2 C s 72 -0.116202 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.594329D-01
MO Center= 5.0D-01, 8.6D-01, 4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.406933 3 Cl pz 79 0.284809 3 Cl pz
74 -0.252596 3 Cl px 67 -0.249460 3 Cl pz
75 -0.245510 3 Cl py 43 -0.208693 2 C s
73 0.189925 3 Cl pz 77 -0.173689 3 Cl px
78 -0.165593 3 Cl py 65 0.155465 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.835376D-01
MO Center= 4.9D-01, -1.2D+00, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.395323 4 C pz 104 0.362218 4 C pz
100 0.238079 4 C pz 75 0.167935 3 Cl py
106 -0.136718 4 C px 177 0.134888 10 H s
176 0.125207 10 H s 78 0.115491 3 Cl py
102 -0.115243 4 C px 105 0.105037 4 C s
Vector 22 Occ=0.000000D+00 E=-4.035689D-03
MO Center= -9.0D-01, -1.3D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.064259 1 C s 43 -4.284167 2 C s
109 4.225957 4 C s 178 -1.885408 10 H s
128 -1.785167 5 H s 46 -1.357370 2 C pz
168 -1.332370 9 H s 44 1.243887 2 C px
80 0.930883 3 Cl s 148 -0.869885 7 H s
Vector 23 Occ=0.000000D+00 E= 1.399729D-02
MO Center= -3.1D-01, -1.2D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.618118 2 C s 178 -3.437752 10 H s
109 -3.318391 4 C s 14 -3.162873 1 C s
128 2.667498 5 H s 80 -1.235502 3 Cl s
158 1.129521 8 H s 148 -1.019929 7 H s
15 -0.861943 1 C px 46 -0.700401 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.637918D-02
MO Center= -2.2D-02, -1.0D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.633724 1 C s 109 -3.225988 4 C s
138 2.962582 6 H s 148 -1.963708 7 H s
178 1.901144 10 H s 43 -1.669620 2 C s
168 -1.561234 9 H s 46 1.109525 2 C pz
110 -1.071504 4 C px 158 -1.049458 8 H s
Vector 25 Occ=0.000000D+00 E= 2.609243D-02
MO Center= -9.0D-01, -9.7D-01, -6.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.359120 6 H s 128 -2.720700 5 H s
158 2.630692 8 H s 168 -2.248181 9 H s
43 2.163853 2 C s 110 -1.855417 4 C px
148 1.831337 7 H s 14 -1.646315 1 C s
178 -1.555636 10 H s 44 1.358176 2 C px
Vector 26 Occ=0.000000D+00 E= 4.055676D-02
MO Center= -3.9D-01, 1.6D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.011250 2 C s 80 -4.665884 3 Cl s
14 -2.778136 1 C s 158 -2.740433 8 H s
109 -2.462159 4 C s 168 2.247218 9 H s
138 1.978800 6 H s 46 1.889781 2 C pz
128 -1.690965 5 H s 82 1.395786 3 Cl py
Vector 27 Occ=0.000000D+00 E= 4.672012D-02
MO Center= -7.4D-01, -9.7D-01, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.001197 5 H s 168 -4.450455 9 H s
138 -4.087593 6 H s 109 -3.630251 4 C s
148 3.591889 7 H s 110 3.170194 4 C px
43 2.885720 2 C s 16 -2.099876 1 C py
178 1.413641 10 H s 46 1.106673 2 C pz
Vector 28 Occ=0.000000D+00 E= 4.696232D-02
MO Center= -3.4D-01, 3.4D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.545989 2 C s 109 -7.093724 4 C s
148 3.609666 7 H s 14 -3.436014 1 C s
158 -3.284244 8 H s 45 -2.286657 2 C py
178 -1.877872 10 H s 80 1.796967 3 Cl s
110 1.340152 4 C px 111 -1.275346 4 C py
Vector 29 Occ=0.000000D+00 E= 7.197876D-02
MO Center= -6.0D-01, -4.8D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.496031 2 C s 109 -12.563291 4 C s
14 -11.642667 1 C s 46 4.556965 2 C pz
15 -4.492120 1 C px 178 3.693508 10 H s
45 -3.566205 2 C py 111 -3.377337 4 C py
44 -2.902303 2 C px 168 -2.441041 9 H s
Vector 30 Occ=0.000000D+00 E= 8.541536D-02
MO Center= -3.0D-01, -5.8D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.943572 4 C s 43 7.615976 2 C s
45 -4.088836 2 C py 111 -3.335850 4 C py
158 2.478514 8 H s 14 -1.891781 1 C s
16 1.899148 1 C py 17 -1.752866 1 C pz
128 -1.696391 5 H s 80 1.398899 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.398257D-02
MO Center= -3.9D-01, -3.9D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.615305 2 C s 14 -2.448324 1 C s
45 2.367805 2 C py 80 -2.096136 3 Cl s
16 -1.729962 1 C py 168 -1.588797 9 H s
17 -1.542876 1 C pz 158 1.075817 8 H s
112 1.016206 4 C pz 15 -0.929703 1 C px
Vector 32 Occ=0.000000D+00 E= 1.059563D-01
MO Center= 1.2D-01, 4.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.560176 2 C s 14 -16.646692 1 C s
109 -10.972660 4 C s 15 -5.436885 1 C px
44 -4.709608 2 C px 80 -4.422784 3 Cl s
110 2.868474 4 C px 45 -2.732525 2 C py
128 2.635355 5 H s 46 2.533967 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.165929D-01
MO Center= 2.1D-01, -2.8D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.734453 4 C s 14 -7.466089 1 C s
43 -5.792918 2 C s 44 -5.786518 2 C px
111 4.483626 4 C py 15 -4.065247 1 C px
45 3.081006 2 C py 128 3.068329 5 H s
168 -2.786762 9 H s 46 -2.476890 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.199327D-01
MO Center= 5.5D-01, -4.4D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.227924 1 C s 109 -10.104427 4 C s
44 9.895668 2 C px 45 -4.314780 2 C py
111 -3.412159 4 C py 15 2.775404 1 C px
112 2.582478 4 C pz 43 -2.489598 2 C s
168 2.223676 9 H s 158 -2.030125 8 H s
Vector 35 Occ=0.000000D+00 E= 1.253609D-01
MO Center= -5.9D-02, 2.4D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.784871 1 C s 109 -12.291430 4 C s
44 7.382391 2 C px 46 6.410164 2 C pz
17 -4.489679 1 C pz 111 -4.439403 4 C py
80 -4.254616 3 Cl s 15 4.022445 1 C px
158 3.978442 8 H s 43 3.813526 2 C s
Vector 36 Occ=0.000000D+00 E= 1.312097D-01
MO Center= -1.3D+00, -1.3D+00, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.918659 1 C s 109 5.192439 4 C s
46 -3.924572 2 C pz 158 -3.439588 8 H s
168 -3.030137 9 H s 80 2.557688 3 Cl s
128 -2.514402 5 H s 178 -2.435610 10 H s
43 -2.255572 2 C s 16 -1.530795 1 C py
Vector 37 Occ=0.000000D+00 E= 1.324726D-01
MO Center= 1.3D-01, 1.2D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.657946 2 C s 80 -10.938414 3 Cl s
45 5.966700 2 C py 46 5.470515 2 C pz
83 3.254224 3 Cl pz 44 2.812956 2 C px
14 -2.363948 1 C s 17 -2.189348 1 C pz
109 -1.886688 4 C s 16 -1.760646 1 C py
Vector 38 Occ=0.000000D+00 E= 1.475859D-01
MO Center= -5.4D-01, 4.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.400122 2 C s 148 -4.077036 7 H s
16 3.486883 1 C py 168 3.198875 9 H s
178 -2.881588 10 H s 138 2.638492 6 H s
46 -2.581551 2 C pz 45 2.262023 2 C py
14 -1.914940 1 C s 109 -1.914648 4 C s
Vector 39 Occ=0.000000D+00 E= 1.520218D-01
MO Center= -3.2D-01, -2.7D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.799481 2 C s 14 -17.430180 1 C s
178 -6.646223 10 H s 109 -3.209381 4 C s
158 3.199858 8 H s 46 -2.953595 2 C pz
15 -2.866258 1 C px 128 2.731024 5 H s
44 -2.143223 2 C px 148 1.881159 7 H s
Vector 40 Occ=0.000000D+00 E= 1.530619D-01
MO Center= 1.2D-01, -8.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.021077 1 C s 109 -7.748005 4 C s
128 4.740345 5 H s 168 -4.187432 9 H s
43 -3.886679 2 C s 138 3.754079 6 H s
148 -3.543386 7 H s 44 3.080692 2 C px
17 -2.985646 1 C pz 111 2.998680 4 C py
Vector 41 Occ=0.000000D+00 E= 1.585384D-01
MO Center= -2.6D-02, -6.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.994075 4 C s 14 -15.812165 1 C s
110 -8.129004 4 C px 43 -7.171113 2 C s
15 -6.393080 1 C px 138 5.927667 6 H s
148 -4.558103 7 H s 44 -4.209856 2 C px
16 3.402720 1 C py 17 -3.229234 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.666405D-01
MO Center= 9.4D-01, -1.0D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.080927 2 C s 109 -20.060318 4 C s
111 -8.162004 4 C py 14 -7.969897 1 C s
138 7.898670 6 H s 128 -6.797016 5 H s
80 -5.492457 3 Cl s 110 -4.913959 4 C px
44 4.246946 2 C px 148 3.486266 7 H s
Vector 43 Occ=0.000000D+00 E= 1.824159D-01
MO Center= -6.8D-01, -1.3D+00, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.960595 2 C s 109 -13.266579 4 C s
110 6.023093 4 C px 128 4.848056 5 H s
148 4.748282 7 H s 158 -4.728452 8 H s
80 -3.941631 3 Cl s 138 -3.498835 6 H s
45 -3.416366 2 C py 46 2.735639 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.923029D-01
MO Center= -9.2D-01, -3.6D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.673277 4 C s 43 -11.284927 2 C s
80 -9.112702 3 Cl s 14 8.551434 1 C s
168 6.782479 9 H s 45 6.150935 2 C py
110 -3.711494 4 C px 44 3.296683 2 C px
148 -3.294292 7 H s 16 3.273459 1 C py
Vector 45 Occ=0.000000D+00 E= 2.090222D-01
MO Center= -1.2D+00, -9.7D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.772163 2 C s 14 -16.563669 1 C s
109 -10.312822 4 C s 15 -5.281989 1 C px
44 -5.289024 2 C px 80 -4.826890 3 Cl s
105 -3.129116 4 C s 127 2.537049 5 H s
128 2.430098 5 H s 46 2.350205 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.230452D-01
MO Center= -4.8D-01, -5.0D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.808794 2 C s 109 -30.017787 4 C s
14 -28.603420 1 C s 46 10.408054 2 C pz
80 -8.095875 3 Cl s 44 -7.227680 2 C px
45 -7.240011 2 C py 15 -6.190452 1 C px
178 5.390344 10 H s 110 4.467661 4 C px
Vector 47 Occ=0.000000D+00 E= 2.436146D-01
MO Center= -4.4D-01, -1.5D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.304100 3 Cl s 43 -12.794094 2 C s
14 11.786408 1 C s 109 -10.957226 4 C s
45 -7.611960 2 C py 46 -4.733020 2 C pz
111 -4.556222 4 C py 44 4.323485 2 C px
105 3.816486 4 C s 82 -3.765504 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.526541D-01
MO Center= -1.6D-01, -5.2D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.611771 2 C s 14 -8.342403 1 C s
80 -5.298981 3 Cl s 110 5.204166 4 C px
138 -4.050500 6 H s 44 -3.749835 2 C px
177 -3.135345 10 H s 137 -2.868191 6 H s
128 2.497316 5 H s 39 -2.307504 2 C s
Vector 49 Occ=0.000000D+00 E= 2.699119D-01
MO Center= 1.7D-01, -6.8D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.196896 2 C s 14 -11.729994 1 C s
80 -6.032210 3 Cl s 109 -5.853433 4 C s
110 -5.522121 4 C px 44 5.233034 2 C px
111 -4.145656 4 C py 177 -4.000735 10 H s
178 -3.940152 10 H s 138 3.621509 6 H s
Vector 50 Occ=0.000000D+00 E= 2.931119D-01
MO Center= -3.6D-01, -4.7D-01, -3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.976570 1 C s 43 -13.388739 2 C s
39 -6.293896 2 C s 15 4.302428 1 C px
10 4.250693 1 C s 109 -4.208939 4 C s
45 -4.143853 2 C py 105 3.912779 4 C s
44 3.438251 2 C px 157 -3.143277 8 H s
Vector 51 Occ=0.000000D+00 E= 3.177744D-01
MO Center= -8.2D-01, -7.7D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.567124 1 C s 43 -15.741858 2 C s
109 10.006971 4 C s 10 8.235504 1 C s
110 -6.394885 4 C px 147 -4.401951 7 H s
127 -4.289760 5 H s 45 3.790657 2 C py
138 3.430124 6 H s 148 -3.298866 7 H s
Vector 52 Occ=0.000000D+00 E= 3.365875D-01
MO Center= -3.8D-01, -3.7D-01, -5.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.649182 2 C s 109 -27.883425 4 C s
80 -16.710957 3 Cl s 177 -6.171012 10 H s
46 6.120783 2 C pz 14 -5.427499 1 C s
110 5.030002 4 C px 39 4.872215 2 C s
157 -4.618803 8 H s 111 -4.147941 4 C py
Vector 53 Occ=0.000000D+00 E= 4.153823D-01
MO Center= -5.4D-01, -8.4D-02, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.230762 1 C s 105 -5.836795 4 C s
43 -5.687349 2 C s 80 2.936178 3 Cl s
109 2.803454 4 C s 6 -2.559422 1 C s
167 -2.335069 9 H s 168 -1.883314 9 H s
16 -1.853654 1 C py 101 1.854607 4 C s
Vector 54 Occ=0.000000D+00 E= 4.256603D-01
MO Center= -1.7D-01, 5.1D-01, 7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.399228 2 C s 14 -9.977471 1 C s
109 -8.192577 4 C s 39 -3.784728 2 C s
64 3.573798 3 Cl s 80 -3.558378 3 Cl s
10 -2.636815 1 C s 105 -2.513016 4 C s
82 1.835284 3 Cl py 15 -1.773324 1 C px
Vector 55 Occ=0.000000D+00 E= 4.352979D-01
MO Center= -5.7D-01, -3.1D-01, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.964629 2 C s 109 -14.625051 4 C s
80 -5.320081 3 Cl s 46 5.172263 2 C pz
105 -4.922954 4 C s 10 -4.027057 1 C s
45 -3.590213 2 C py 111 -2.960340 4 C py
157 -2.747358 8 H s 14 -2.294229 1 C s
Vector 56 Occ=0.000000D+00 E= 4.382276D-01
MO Center= 3.6D-01, -1.9D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.477857 2 C s 14 -10.273822 1 C s
44 -6.205354 2 C px 128 4.868814 5 H s
110 4.842150 4 C px 105 -4.784175 4 C s
111 3.881800 4 C py 138 -3.187982 6 H s
15 -2.655850 1 C px 46 2.323059 2 C pz
Vector 57 Occ=0.000000D+00 E= 4.712485D-01
MO Center= -9.3D-02, 2.0D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.776185 1 C s 14 4.245376 1 C s
109 4.036411 4 C s 39 -2.629991 2 C s
46 -2.589469 2 C pz 158 -2.309747 8 H s
17 2.073858 1 C pz 105 -1.768973 4 C s
178 -1.745184 10 H s 177 -1.684202 10 H s
Vector 58 Occ=0.000000D+00 E= 4.805495D-01
MO Center= 2.6D-01, -2.6D-01, 5.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.811103 2 C s 14 -11.911532 1 C s
105 -6.413618 4 C s 80 -5.704203 3 Cl s
39 3.813433 2 C s 10 -3.412559 1 C s
44 -3.352388 2 C px 46 2.838637 2 C pz
101 2.047600 4 C s 128 -2.023945 5 H s
Vector 59 Occ=0.000000D+00 E= 4.894117D-01
MO Center= 1.4D-01, 3.0D-01, 4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.589420 2 C s 109 -13.121080 4 C s
10 -3.734032 1 C s 45 -3.186346 2 C py
14 -3.100269 1 C s 39 2.777676 2 C s
80 -2.406956 3 Cl s 78 1.726091 3 Cl py
46 1.626658 2 C pz 127 1.537808 5 H s
Vector 60 Occ=0.000000D+00 E= 5.008115D-01
MO Center= 9.0D-02, -2.1D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.164370 2 C s 10 -5.016722 1 C s
109 -3.401744 4 C s 46 -2.984855 2 C pz
138 2.916972 6 H s 105 2.270077 4 C s
110 -2.020292 4 C px 137 1.983834 6 H s
43 -1.767273 2 C s 35 -1.662999 2 C s
Vector 61 Occ=0.000000D+00 E= 5.121203D-01
MO Center= 2.6D-01, -2.3D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.829923 2 C s 43 -9.090802 2 C s
109 8.172872 4 C s 105 -6.058967 4 C s
46 -5.014373 2 C pz 10 -4.709780 1 C s
35 -3.078053 2 C s 138 -2.684505 6 H s
14 2.554109 1 C s 80 2.479765 3 Cl s
Vector 62 Occ=0.000000D+00 E= 5.153039D-01
MO Center= -6.0D-01, 1.2D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.292661 1 C s 14 -8.316481 1 C s
39 -5.789771 2 C s 105 3.512041 4 C s
109 3.189641 4 C s 6 -3.084704 1 C s
40 2.851943 2 C px 44 -2.809965 2 C px
46 -2.332270 2 C pz 80 1.976804 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.286124D-01
MO Center= 3.0D-01, -1.6D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.442978 1 C s 43 -6.205453 2 C s
109 5.014809 4 C s 44 4.373879 2 C px
46 -3.878966 2 C pz 178 -3.351476 10 H s
10 -2.775794 1 C s 128 -2.564516 5 H s
105 2.305873 4 C s 177 -2.298134 10 H s
Vector 64 Occ=0.000000D+00 E= 5.518133D-01
MO Center= 2.8D-01, -9.9D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.921278 2 C s 14 -11.028791 1 C s
105 -10.391693 4 C s 80 -6.860299 3 Cl s
101 3.461549 4 C s 15 -3.262649 1 C px
46 2.236731 2 C pz 127 2.201971 5 H s
137 2.205684 6 H s 39 1.991992 2 C s
Vector 65 Occ=0.000000D+00 E= 5.553392D-01
MO Center= 8.3D-02, 1.0D-01, -6.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.485979 2 C s 80 -4.517609 3 Cl s
14 4.289730 1 C s 64 2.960225 3 Cl s
177 -2.719795 10 H s 35 -2.663167 2 C s
158 -2.352533 8 H s 56 -1.728711 2 C dyy
12 1.632642 1 C py 53 -1.590077 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.698519D-01
MO Center= -3.2D-01, -6.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.315531 2 C s 109 -11.554113 4 C s
14 -10.255842 1 C s 10 -8.655617 1 C s
64 -4.720511 3 Cl s 44 -3.713918 2 C px
45 -3.374071 2 C py 15 -3.354990 1 C px
6 2.960310 1 C s 46 2.878885 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.752509D-01
MO Center= -4.7D-01, -7.2D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.557679 2 C s 80 -4.346422 3 Cl s
148 -2.556732 7 H s 14 2.387847 1 C s
16 2.381554 1 C py 110 -2.208079 4 C px
44 2.042192 2 C px 12 -1.857370 1 C py
43 1.818308 2 C s 46 1.734918 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.897017D-01
MO Center= -1.1D+00, -1.5D-01, -3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.561180 2 C s 10 -7.163980 1 C s
43 4.740820 2 C s 105 -3.781615 4 C s
14 -3.159523 1 C s 177 -2.793578 10 H s
157 2.534700 8 H s 6 2.333289 1 C s
12 -2.242291 1 C py 35 -2.167805 2 C s
Vector 69 Occ=0.000000D+00 E= 5.956512D-01
MO Center= -7.4D-01, -8.2D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.927513 2 C s 109 -5.370930 4 C s
10 4.853332 1 C s 105 -4.838062 4 C s
111 -2.966703 4 C py 11 -2.850432 1 C px
64 -2.708461 3 Cl s 128 -2.561407 5 H s
167 -2.498092 9 H s 39 2.378446 2 C s
Vector 70 Occ=0.000000D+00 E= 6.043244D-01
MO Center= -5.7D-01, -6.2D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.302531 1 C s 105 -3.068590 4 C s
44 -2.813518 2 C px 157 -2.510929 8 H s
39 -2.434761 2 C s 178 2.188237 10 H s
148 -2.084907 7 H s 11 2.020249 1 C px
12 -1.933650 1 C py 127 1.909786 5 H s
Vector 71 Occ=0.000000D+00 E= 6.139700D-01
MO Center= -1.9D-01, -4.7D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.572413 2 C s 10 -4.763437 1 C s
80 -4.383418 3 Cl s 64 3.338854 3 Cl s
43 3.303398 2 C s 105 -2.877968 4 C s
106 -2.536372 4 C px 14 -1.930876 1 C s
137 1.935136 6 H s 147 1.780265 7 H s
Vector 72 Occ=0.000000D+00 E= 6.159892D-01
MO Center= -2.0D-01, -5.0D-01, -7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.409934 2 C s 177 -4.186087 10 H s
35 -3.023619 2 C s 10 -2.853323 1 C s
14 -2.683875 1 C s 64 -2.693922 3 Cl s
105 -2.547095 4 C s 42 -2.416815 2 C pz
167 2.242168 9 H s 43 1.950489 2 C s
Vector 73 Occ=0.000000D+00 E= 6.308732D-01
MO Center= 6.8D-02, -4.0D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.641768 2 C s 109 -9.624020 4 C s
39 7.038155 2 C s 64 -6.773701 3 Cl s
14 -5.182511 1 C s 177 -3.864030 10 H s
107 -2.728864 4 C py 63 2.386172 3 Cl s
105 -2.159549 4 C s 111 -1.832354 4 C py
Vector 74 Occ=0.000000D+00 E= 6.486619D-01
MO Center= -6.9D-03, -1.3D+00, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.821778 2 C s 109 -13.414380 4 C s
14 -11.489589 1 C s 39 9.014145 2 C s
110 5.937339 4 C px 105 -4.769682 4 C s
80 -4.552255 3 Cl s 127 4.516591 5 H s
10 -4.428547 1 C s 137 -4.274547 6 H s
Vector 75 Occ=0.000000D+00 E= 6.781571D-01
MO Center= -1.7D-01, -4.6D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.444432 1 C s 109 -8.949313 4 C s
105 7.746485 4 C s 80 5.972879 3 Cl s
64 -5.854890 3 Cl s 39 -5.024060 2 C s
45 -4.380781 2 C py 43 -3.794910 2 C s
41 3.643638 2 C py 111 -2.917342 4 C py
Vector 76 Occ=0.000000D+00 E= 6.966247D-01
MO Center= -7.5D-01, -3.9D-01, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.645245 1 C s 105 -7.949449 4 C s
39 7.261484 2 C s 80 -7.282324 3 Cl s
10 7.115736 1 C s 43 5.534058 2 C s
157 -5.127479 8 H s 147 -4.198775 7 H s
167 -3.104271 9 H s 107 -2.979808 4 C py
Vector 77 Occ=0.000000D+00 E= 7.261141D-01
MO Center= -3.0D-01, -3.6D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.855106 2 C s 14 -11.912571 1 C s
10 11.838842 1 C s 39 -11.410526 2 C s
109 -8.887502 4 C s 40 4.965843 2 C px
11 3.237451 1 C px 15 -2.999968 1 C px
35 2.815947 2 C s 64 -2.696151 3 Cl s
Vector 78 Occ=0.000000D+00 E= 7.379363D-01
MO Center= -9.4D-02, -2.1D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.078175 2 C s 39 -14.478933 2 C s
109 -13.584387 4 C s 80 -8.198562 3 Cl s
105 6.183557 4 C s 35 4.762210 2 C s
64 3.819581 3 Cl s 46 3.349355 2 C pz
14 -3.044902 1 C s 58 2.867760 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.919022D-01
MO Center= -3.7D-02, -9.8D-02, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.806310 4 C s 109 -3.518036 4 C s
10 -3.273453 1 C s 40 -2.507629 2 C px
107 2.385075 4 C py 12 -2.220136 1 C py
39 -2.152109 2 C s 106 2.004168 4 C px
14 1.808262 1 C s 43 1.558663 2 C s
Vector 80 Occ=0.000000D+00 E= 8.090072D-01
MO Center= -2.6D-01, 7.0D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.068185 2 C s 14 -11.149919 1 C s
39 -10.666593 2 C s 10 7.657814 1 C s
80 -3.611042 3 Cl s 35 2.729603 2 C s
11 2.638682 1 C px 64 2.603570 3 Cl s
15 -2.325480 1 C px 6 -2.042644 1 C s
Vector 81 Occ=0.000000D+00 E= 8.591126D-01
MO Center= -5.3D-01, -6.0D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.404179 2 C s 109 -5.448716 4 C s
39 -4.748304 2 C s 14 -3.018967 1 C s
64 2.777328 3 Cl s 105 2.738426 4 C s
80 -2.248345 3 Cl s 42 -1.776324 2 C pz
35 1.370940 2 C s 40 -1.317542 2 C px
Vector 82 Occ=0.000000D+00 E= 8.870499D-01
MO Center= 6.3D-02, 5.7D-02, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -8.049938 3 Cl s 43 -7.500173 2 C s
39 7.363949 2 C s 80 3.233670 3 Cl s
63 2.935155 3 Cl s 35 -2.081645 2 C s
109 2.080435 4 C s 14 2.046879 1 C s
78 1.815045 3 Cl py 90 1.800499 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.083278D-01
MO Center= -2.7D-01, -6.7D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.156686 2 C s 109 -2.466664 4 C s
105 2.440048 4 C s 64 -2.357948 3 Cl s
39 -1.988345 2 C s 106 -1.760884 4 C px
110 1.734079 4 C px 41 1.718949 2 C py
40 1.521834 2 C px 42 -1.298860 2 C pz
Vector 84 Occ=0.000000D+00 E= 9.393570D-01
MO Center= -1.1D-01, -1.2D+00, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.989495 2 C s 109 -2.717308 4 C s
106 2.376455 4 C px 40 -2.334348 2 C px
80 -1.760522 3 Cl s 107 1.686625 4 C py
14 -1.590771 1 C s 136 -1.521295 6 H s
10 -1.293731 1 C s 39 1.268793 2 C s
Vector 85 Occ=0.000000D+00 E= 9.737998D-01
MO Center= -1.7D-01, -8.8D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.026066 2 C s 10 -4.758899 1 C s
109 -3.358309 4 C s 14 1.988098 1 C s
40 -1.901565 2 C px 64 -1.766695 3 Cl s
11 -1.695591 1 C px 41 -1.353479 2 C py
58 -1.299184 2 C dzz 42 1.268678 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.009738D+00
MO Center= -3.3D-01, -9.1D-01, -4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.547698 2 C s 109 -2.844508 4 C s
40 -2.030786 2 C px 80 -1.964009 3 Cl s
46 1.788273 2 C pz 39 -1.416249 2 C s
111 -1.409272 4 C py 11 -1.155970 1 C px
128 -1.132299 5 H s 6 -1.038590 1 C s
Vector 87 Occ=0.000000D+00 E= 1.037726D+00
MO Center= -2.3D-01, -5.4D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.639455 1 C s 43 -4.164907 2 C s
64 -2.668206 3 Cl s 109 2.309103 4 C s
6 -2.208426 1 C s 39 -2.014963 2 C s
105 1.814591 4 C s 80 1.541374 3 Cl s
27 -1.315095 1 C dyy 29 -1.304686 1 C dzz
Vector 88 Occ=0.000000D+00 E= 1.075193D+00
MO Center= -1.4D-01, -8.9D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.837716 2 C s 64 -4.924520 3 Cl s
43 4.723125 2 C s 42 3.919617 2 C pz
105 -3.248102 4 C s 109 -2.957481 4 C s
14 -2.203253 1 C s 35 -2.051824 2 C s
107 -1.924489 4 C py 10 -1.720986 1 C s
Vector 89 Occ=0.000000D+00 E= 1.090450D+00
MO Center= -5.3D-01, -4.6D-01, -5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.908826 2 C s 105 -4.941781 4 C s
14 -4.273403 1 C s 109 -2.736797 4 C s
46 1.970572 2 C pz 42 -1.827193 2 C pz
80 -1.573077 3 Cl s 101 1.528898 4 C s
13 1.388905 1 C pz 41 -1.379037 2 C py
Vector 90 Occ=0.000000D+00 E= 1.122530D+00
MO Center= -4.7D-01, -8.0D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.036473 3 Cl s 14 3.547031 1 C s
109 -2.799559 4 C s 39 -2.550930 2 C s
80 -2.238678 3 Cl s 40 -2.148750 2 C px
46 1.958795 2 C pz 13 1.771283 1 C pz
44 1.686904 2 C px 42 -1.367581 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.149690D+00
MO Center= -4.0D-01, -5.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.700537 2 C s 42 -4.265387 2 C pz
41 4.100840 2 C py 109 -3.798678 4 C s
105 3.609360 4 C s 64 -2.906395 3 Cl s
13 2.842397 1 C pz 39 -2.674484 2 C s
14 -2.320681 1 C s 176 -1.737020 10 H s
Vector 92 Occ=0.000000D+00 E= 1.174352D+00
MO Center= -7.5D-01, -4.8D-01, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.538078 4 C s 41 -3.061738 2 C py
13 2.903745 1 C pz 101 -2.754294 4 C s
43 -2.635802 2 C s 12 2.256751 1 C py
119 -2.165564 4 C dxx 156 -1.679131 8 H s
166 1.675212 9 H s 124 -1.541803 4 C dzz
Vector 93 Occ=0.000000D+00 E= 1.189627D+00
MO Center= -9.1D-01, -3.5D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.967382 2 C s 39 8.947176 2 C s
10 -6.876449 1 C s 105 -6.099372 4 C s
14 -4.960437 1 C s 109 -4.245644 4 C s
64 -3.913032 3 Cl s 80 -3.040266 3 Cl s
6 2.957662 1 C s 46 2.831823 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.222499D+00
MO Center= -6.7D-01, -6.0D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.645360 4 C s 10 -3.999875 1 C s
41 2.518285 2 C py 12 -2.095313 1 C py
6 1.763356 1 C s 29 1.643298 1 C dzz
101 -1.516276 4 C s 11 -1.392462 1 C px
80 1.385706 3 Cl s 157 1.302448 8 H s
Vector 95 Occ=0.000000D+00 E= 1.250864D+00
MO Center= -3.1D-01, -6.7D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.895849 2 C s 105 -8.167851 4 C s
10 4.552469 1 C s 101 4.367432 4 C s
14 -4.095102 1 C s 109 -3.651896 4 C s
124 3.084373 4 C dzz 119 2.869894 4 C dxx
64 -2.588324 3 Cl s 122 2.481694 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.269276D+00
MO Center= -1.1D-01, -9.7D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.480010 4 C s 43 6.297561 2 C s
14 -5.262674 1 C s 107 -3.521637 4 C py
39 2.582473 2 C s 109 -2.083271 4 C s
101 1.734874 4 C s 46 1.680589 2 C pz
106 1.680352 4 C px 176 -1.656171 10 H s
Vector 97 Occ=0.000000D+00 E= 1.295693D+00
MO Center= -6.1D-01, -6.5D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.119719 2 C s 10 -7.838357 1 C s
39 5.925064 2 C s 109 -5.753316 4 C s
105 -4.712052 4 C s 14 -4.631970 1 C s
80 -3.245171 3 Cl s 11 -2.852690 1 C px
6 2.413008 1 C s 27 2.378981 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.307989D+00
MO Center= -5.2D-01, -5.9D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.753962 2 C s 109 -8.968168 4 C s
10 -7.910806 1 C s 14 -6.173215 1 C s
39 -5.186298 2 C s 11 -3.977241 1 C px
40 -3.745797 2 C px 105 3.288319 4 C s
35 3.098040 2 C s 110 2.955035 4 C px
Vector 99 Occ=0.000000D+00 E= 1.319398D+00
MO Center= -5.2D-01, -7.0D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.255812 4 C s 39 -7.257607 2 C s
109 -5.869854 4 C s 41 4.553975 2 C py
107 2.597658 4 C py 10 -2.528538 1 C s
45 -2.467206 2 C py 106 -2.383643 4 C px
64 -1.975144 3 Cl s 137 1.848493 6 H s
Vector 100 Occ=0.000000D+00 E= 1.354262D+00
MO Center= -6.6D-01, -5.0D-01, -5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -4.992114 2 C px 39 4.592525 2 C s
6 -2.292569 1 C s 24 -2.186285 1 C dxx
58 -2.081627 2 C dzz 44 1.912661 2 C px
176 1.760856 10 H s 35 -1.579732 2 C s
127 1.560510 5 H s 106 1.534035 4 C px
Vector 101 Occ=0.000000D+00 E= 1.379643D+00
MO Center= -5.9D-01, -4.3D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.699938 2 C s 43 -7.284090 2 C s
119 -3.151644 4 C dxx 6 -2.777433 1 C s
24 -2.708653 1 C dxx 27 -2.482043 1 C dyy
136 2.421652 6 H s 146 2.428546 7 H s
105 2.391860 4 C s 10 2.123589 1 C s
Vector 102 Occ=0.000000D+00 E= 1.401683D+00
MO Center= -5.2D-01, -5.6D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.538344 2 C s 35 -2.028174 2 C s
53 -2.019130 2 C dxx 106 1.993495 4 C px
11 1.878958 1 C px 44 -1.679248 2 C px
10 -1.591379 1 C s 123 -1.549442 4 C dyz
55 1.507516 2 C dxz 127 1.505860 5 H s
Vector 103 Occ=0.000000D+00 E= 1.433464D+00
MO Center= -4.8D-01, -8.8D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.793435 1 C s 39 -4.819249 2 C s
101 -2.924940 4 C s 122 -2.369365 4 C dyy
40 2.348561 2 C px 41 -2.310416 2 C py
56 2.232848 2 C dyy 109 -2.146440 4 C s
35 2.058964 2 C s 119 -1.954926 4 C dxx
Vector 104 Occ=0.000000D+00 E= 1.450891D+00
MO Center= -7.5D-02, -7.4D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.575086 2 C s 105 -3.374867 4 C s
56 -2.070788 2 C dyy 122 2.076716 4 C dyy
57 2.056946 2 C dyz 35 -2.021652 2 C s
43 1.915248 2 C s 6 -1.853307 1 C s
40 -1.841183 2 C px 24 -1.732105 1 C dxx
Vector 105 Occ=0.000000D+00 E= 1.473792D+00
MO Center= -4.7D-01, -4.7D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.417148 2 C s 10 -8.384365 1 C s
39 7.309471 2 C s 109 -4.732999 4 C s
14 -4.576327 1 C s 29 4.068162 1 C dzz
6 3.847009 1 C s 177 -3.122820 10 H s
80 -2.975852 3 Cl s 24 2.710921 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.487311D+00
MO Center= -9.6D-01, -6.2D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.520756 2 C s 156 3.238782 8 H s
14 -3.129250 1 C s 109 2.607540 4 C s
146 -2.500424 7 H s 13 -2.473983 1 C pz
157 2.273142 8 H s 12 1.998888 1 C py
105 -1.833563 4 C s 164 -1.803645 8 H pz
Vector 107 Occ=0.000000D+00 E= 1.510385D+00
MO Center= -2.7D-01, -1.3D+00, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.022566 2 C s 10 -5.467543 1 C s
105 -4.860024 4 C s 35 -3.906863 2 C s
58 -3.426721 2 C dzz 126 3.400228 5 H s
56 -2.829379 2 C dyy 43 -2.768896 2 C s
127 2.560413 5 H s 176 2.475734 10 H s
Vector 108 Occ=0.000000D+00 E= 1.514914D+00
MO Center= -3.1D-01, -5.7D-01, -5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.248843 2 C s 14 -8.252255 1 C s
10 8.182675 1 C s 105 -4.781492 4 C s
6 -4.083645 1 C s 27 -3.125723 1 C dyy
29 -2.943459 1 C dzz 166 2.679898 9 H s
40 2.586643 2 C px 80 -2.453205 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.534116D+00
MO Center= -6.5D-01, -6.2D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.843633 1 C s 43 -4.772746 2 C s
166 3.945443 9 H s 109 3.114218 4 C s
25 -2.600023 1 C dxy 12 2.306918 1 C py
26 -2.273389 1 C dxz 27 -2.100506 1 C dyy
6 -2.021260 1 C s 39 -1.859557 2 C s
Vector 110 Occ=0.000000D+00 E= 1.558033D+00
MO Center= 2.1D-01, -8.8D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.995344 4 C s 109 -6.177085 4 C s
122 -4.566515 4 C dyy 43 4.125077 2 C s
10 3.779831 1 C s 6 -2.716832 1 C s
101 -2.627629 4 C s 29 -2.471907 1 C dzz
126 2.447222 5 H s 35 2.377303 2 C s
Vector 111 Occ=0.000000D+00 E= 1.601120D+00
MO Center= -7.6D-01, -4.5D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.409222 2 C s 109 -8.129199 4 C s
10 5.588802 1 C s 80 -4.423661 3 Cl s
35 3.912547 2 C s 176 -3.913641 10 H s
39 -3.614716 2 C s 14 -3.378900 1 C s
58 3.075771 2 C dzz 177 -2.955609 10 H s
Vector 112 Occ=0.000000D+00 E= 1.613919D+00
MO Center= -4.9D-01, -5.1D-01, -4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.029425 2 C s 10 -7.936100 1 C s
43 -5.790191 2 C s 105 -4.617646 4 C s
109 4.264689 4 C s 35 -3.363083 2 C s
56 -3.350444 2 C dyy 58 -3.293591 2 C dzz
53 -2.512519 2 C dxx 54 -2.286925 2 C dxy
Vector 113 Occ=0.000000D+00 E= 1.640331D+00
MO Center= -1.1D+00, -3.6D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.304957 2 C s 14 9.625334 1 C s
43 -8.576748 2 C s 105 -6.305204 4 C s
35 -4.866514 2 C s 58 -4.041089 2 C dzz
176 3.470563 10 H s 55 3.326662 2 C dxz
109 3.014609 4 C s 56 -2.940762 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.695502D+00
MO Center= -7.6D-01, -8.6D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.699967 1 C s 6 5.563602 1 C s
14 5.347955 1 C s 39 5.121729 2 C s
27 4.352778 1 C dyy 146 -4.055010 7 H s
136 3.956643 6 H s 109 -3.457355 4 C s
119 -3.365386 4 C dxx 64 -3.141049 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.778448D+00
MO Center= -7.4D-02, -7.1D-01, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.630294 5 H s 101 4.353927 4 C s
119 3.491846 4 C dxx 53 -3.449098 2 C dxx
122 3.420696 4 C dyy 39 3.397374 2 C s
136 -3.339827 6 H s 120 3.299895 4 C dxy
64 -2.893638 3 Cl s 14 2.630180 1 C s
Vector 116 Occ=0.000000D+00 E= 1.804255D+00
MO Center= 5.3D-01, 9.4D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.655458 3 Cl s 80 -6.179587 3 Cl s
39 -5.896183 2 C s 95 -5.013680 3 Cl dzz
90 -4.904868 3 Cl dxx 93 -4.920512 3 Cl dyy
35 2.424997 2 C s 109 2.326436 4 C s
58 1.862088 2 C dzz 63 -1.849252 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.354056D+00
MO Center= 4.1D-01, 8.8D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.975155 2 C s 14 1.924848 1 C s
74 1.913960 3 Cl px 71 -1.719840 3 Cl px
10 -1.358100 1 C s 77 -1.139309 3 Cl px
109 -1.132164 4 C s 75 -0.789317 3 Cl py
44 0.769249 2 C px 72 0.708563 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.368477D+00
MO Center= 5.8D-01, 1.0D+00, 5.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.916574 2 C s 109 -2.110968 4 C s
76 1.747064 3 Cl pz 39 -1.720776 2 C s
73 -1.570305 3 Cl pz 75 -1.296054 3 Cl py
14 -1.160892 1 C s 72 1.147826 3 Cl py
79 -1.072095 3 Cl pz 80 -1.052294 3 Cl s
Vector 119 Occ=0.000000D+00 E= 2.448755D+00
MO Center= 4.8D-01, 8.6D-01, 4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.078977 2 C s 39 3.043589 2 C s
14 -2.296229 1 C s 10 -1.940805 1 C s
109 -1.486103 4 C s 105 -1.405610 4 C s
46 1.098918 2 C pz 85 0.952247 3 Cl dxy
6 0.735390 1 C s 176 -0.682015 10 H s
Vector 120 Occ=0.000000D+00 E= 2.475994D+00
MO Center= 5.2D-01, 8.6D-01, 4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.654761 2 C s 105 -2.261938 4 C s
80 -1.864512 3 Cl s 10 1.353939 1 C s
41 -1.157723 2 C py 109 -0.968257 4 C s
46 0.908580 2 C pz 88 0.889496 3 Cl dyz
86 -0.833679 3 Cl dxz 74 -0.790498 3 Cl px
Vector 121 Occ=0.000000D+00 E= 2.503363D+00
MO Center= 5.1D-01, 8.4D-01, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.830058 1 C s 75 1.553405 3 Cl py
42 1.544360 2 C pz 80 1.238969 3 Cl s
72 -1.125128 3 Cl py 43 -1.118982 2 C s
76 1.084347 3 Cl pz 86 -1.081397 3 Cl dxz
45 -0.934514 2 C py 109 -0.934315 4 C s
Vector 122 Occ=0.000000D+00 E= 2.538673D+00
MO Center= 8.5D-02, 6.7D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.817479 2 C s 43 1.588533 2 C s
10 -1.429757 1 C s 40 -1.395247 2 C px
156 1.282848 8 H s 80 -1.202082 3 Cl s
85 0.980121 3 Cl dxy 86 0.892782 3 Cl dxz
166 -0.840799 9 H s 91 -0.818047 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.586794D+00
MO Center= 5.1D-01, 7.2D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.308317 2 C s 105 -1.505455 4 C s
64 -1.359767 3 Cl s 41 -1.122657 2 C py
95 1.121042 3 Cl dzz 110 0.989443 4 C px
44 -0.973301 2 C px 42 0.962610 2 C pz
56 -0.810320 2 C dyy 89 -0.787483 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.662003D+00
MO Center= -1.0D+00, -1.3D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.671302 2 C s 109 -3.101432 4 C s
14 -2.844269 1 C s 146 -2.706541 7 H s
39 -2.679931 2 C s 176 2.504705 10 H s
13 -1.962966 1 C pz 156 1.865974 8 H s
166 -1.786894 9 H s 6 1.485742 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732991D+00
MO Center= 2.1D-01, -3.5D-01, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.193068 2 C s 64 -5.117537 3 Cl s
109 -4.591704 4 C s 39 2.846599 2 C s
126 -2.506167 5 H s 136 -2.339850 6 H s
101 2.054487 4 C s 41 1.767815 2 C py
166 1.657658 9 H s 45 -1.396756 2 C py
Vector 126 Occ=0.000000D+00 E= 2.747257D+00
MO Center= -1.8D-01, -1.4D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.575365 6 H s 39 2.402582 2 C s
166 -2.344696 9 H s 64 -2.261458 3 Cl s
109 1.843310 4 C s 14 -1.540377 1 C s
42 1.453239 2 C pz 12 -1.260939 1 C py
40 1.160079 2 C px 146 1.153166 7 H s
Vector 127 Occ=0.000000D+00 E= 2.801815D+00
MO Center= -2.1D-02, -8.9D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.606590 2 C s 126 2.469556 5 H s
64 -2.081384 3 Cl s 146 -1.732891 7 H s
14 -1.443467 1 C s 10 1.377962 1 C s
12 1.265546 1 C py 176 1.228286 10 H s
109 -1.082507 4 C s 166 1.085001 9 H s
Vector 128 Occ=0.000000D+00 E= 2.832836D+00
MO Center= 8.4D-02, -8.3D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.232503 3 Cl s 136 -2.268099 6 H s
176 2.205330 10 H s 101 1.880492 4 C s
39 -1.618994 2 C s 126 -1.560522 5 H s
43 1.440986 2 C s 146 1.362212 7 H s
119 1.217169 4 C dxx 12 -1.203522 1 C py
Vector 129 Occ=0.000000D+00 E= 2.895093D+00
MO Center= 3.5D-01, -1.3D+00, -6.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.226841 5 H s 136 -3.173044 6 H s
106 2.763091 4 C px 39 2.448169 2 C s
146 1.924274 7 H s 110 -1.823535 4 C px
138 1.520973 6 H s 102 1.405459 4 C px
107 1.243715 4 C py 128 -1.229680 5 H s
Vector 130 Occ=0.000000D+00 E= 2.959175D+00
MO Center= -5.4D-01, -5.9D-01, -7.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.331581 1 C s 43 -4.111176 2 C s
166 2.942841 9 H s 10 -2.539785 1 C s
176 2.164464 10 H s 126 1.956322 5 H s
109 1.713038 4 C s 40 -1.612288 2 C px
136 1.587298 6 H s 101 -1.448911 4 C s
Vector 131 Occ=0.000000D+00 E= 2.968538D+00
MO Center= -3.5D-01, -5.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.693190 2 C s 176 3.480952 10 H s
14 -3.005533 1 C s 156 -2.957147 8 H s
126 -1.692835 5 H s 35 -1.682946 2 C s
101 1.619105 4 C s 6 1.320399 1 C s
53 -1.317705 2 C dxx 122 1.246745 4 C dyy
Vector 132 Occ=0.000000D+00 E= 3.028664D+00
MO Center= -4.1D-01, -6.7D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.882100 1 C s 156 -2.668977 8 H s
166 -1.618996 9 H s 146 -1.073892 7 H s
105 -1.065995 4 C s 136 0.991258 6 H s
122 -0.951482 4 C dyy 164 0.955588 8 H pz
126 0.929836 5 H s 6 0.914524 1 C s
Vector 133 Occ=0.000000D+00 E= 3.143106D+00
MO Center= -4.5D-01, -7.1D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.369731 7 H s 43 1.754575 2 C s
136 1.621015 6 H s 105 -1.406879 4 C s
12 -1.238121 1 C py 10 -1.157232 1 C s
80 -1.151421 3 Cl s 126 0.943981 5 H s
25 0.765731 1 C dxy 166 -0.755863 9 H s
Vector 134 Occ=0.000000D+00 E= 3.188018D+00
MO Center= -4.5D-01, -8.8D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.899744 2 C s 109 -2.003711 4 C s
10 1.553774 1 C s 64 -1.416065 3 Cl s
146 -1.368428 7 H s 166 -1.124696 9 H s
156 1.094550 8 H s 176 1.078548 10 H s
115 -1.061561 4 C dxz 13 -1.051565 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.232141D+00
MO Center= -8.4D-01, -8.1D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.637269 9 H s 156 1.530234 8 H s
26 1.208919 1 C dxz 109 1.189023 4 C s
28 1.020216 1 C dyz 64 0.903199 3 Cl s
13 -0.895615 1 C pz 20 -0.779756 1 C dxz
43 -0.783299 2 C s 115 0.752791 4 C dxz
Vector 136 Occ=0.000000D+00 E= 3.237970D+00
MO Center= -3.6D-01, -5.1D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.743114 5 H s 166 1.562665 9 H s
10 -1.515596 1 C s 156 1.246175 8 H s
176 -1.090088 10 H s 103 1.039319 4 C py
41 0.870285 2 C py 122 -0.863363 4 C dyy
109 -0.828672 4 C s 54 0.817311 2 C dxy
Vector 137 Occ=0.000000D+00 E= 3.297459D+00
MO Center= 1.7D-01, -1.4D+00, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.081612 2 C s 10 -3.494656 1 C s
109 -3.500391 4 C s 14 -2.127208 1 C s
120 1.839006 4 C dxy 40 -1.776234 2 C px
105 1.529969 4 C s 176 1.344195 10 H s
127 1.218371 5 H s 11 -1.064079 1 C px
Vector 138 Occ=0.000000D+00 E= 3.353379D+00
MO Center= 2.0D-01, -1.2D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.787398 2 C s 42 -1.982794 2 C pz
14 -1.798574 1 C s 39 -1.527780 2 C s
176 -1.521677 10 H s 117 -1.225803 4 C dyz
177 -1.097260 10 H s 35 1.080678 2 C s
123 1.066455 4 C dyz 121 -0.972486 4 C dxz
Vector 139 Occ=0.000000D+00 E= 3.407026D+00
MO Center= -1.9D-01, -8.0D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.043281 2 C s 10 2.803862 1 C s
105 -2.150198 4 C s 109 1.996061 4 C s
35 -1.517961 2 C s 39 1.472581 2 C s
11 1.368642 1 C px 42 1.277336 2 C pz
53 -1.236463 2 C dxx 64 -1.135478 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.419330D+00
MO Center= 1.3D-03, -9.0D-01, -3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.615946 2 C s 105 -4.677669 4 C s
176 2.378921 10 H s 42 2.146237 2 C pz
43 1.814664 2 C s 101 1.661346 4 C s
107 -1.605556 4 C py 10 -1.594404 1 C s
6 -1.395657 1 C s 106 1.387899 4 C px
Vector 141 Occ=0.000000D+00 E= 3.454911D+00
MO Center= -1.3D-01, -4.8D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.290061 2 C py 10 2.149269 1 C s
6 -1.900196 1 C s 57 -1.896056 2 C dyz
105 -1.658934 4 C s 39 -1.377442 2 C s
29 -1.353110 1 C dzz 136 1.342980 6 H s
156 1.315759 8 H s 38 -1.303009 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.486485D+00
MO Center= -1.0D+00, -3.4D-01, -4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.383336 1 C s 39 -3.142240 2 C s
11 2.833128 1 C px 40 2.447953 2 C px
109 2.083276 4 C s 126 -1.938301 5 H s
7 1.766462 1 C px 27 -1.771477 1 C dyy
136 -1.699103 6 H s 43 -1.578136 2 C s
Vector 143 Occ=0.000000D+00 E= 3.510258D+00
MO Center= -8.2D-01, -6.3D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.297895 4 C s 41 1.943716 2 C py
43 -1.534514 2 C s 176 -1.379799 10 H s
28 1.338643 1 C dyz 14 1.215068 1 C s
10 -1.197575 1 C s 40 -1.197401 2 C px
55 -1.182037 2 C dxz 25 -1.103214 1 C dxy
Vector 144 Occ=0.000000D+00 E= 3.545170D+00
MO Center= -8.9D-01, -4.4D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.386121 2 C s 39 -2.841892 2 C s
10 2.399525 1 C s 41 1.746991 2 C py
109 -1.641585 4 C s 166 -1.569436 9 H s
12 -1.329306 1 C py 9 -1.302776 1 C pz
26 1.231707 1 C dxz 11 1.165225 1 C px
Vector 145 Occ=0.000000D+00 E= 3.561210D+00
MO Center= -8.1D-01, -3.6D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.396414 2 C s 109 -2.961098 4 C s
40 -2.268041 2 C px 13 2.048301 1 C pz
42 -2.039779 2 C pz 176 -1.413415 10 H s
156 -1.371805 8 H s 46 1.340558 2 C pz
53 1.337398 2 C dxx 26 1.321728 1 C dxz
Vector 146 Occ=0.000000D+00 E= 3.608375D+00
MO Center= -2.1D-01, -4.4D-01, -5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.370324 2 C s 14 -3.136226 1 C s
6 2.741751 1 C s 146 -2.173487 7 H s
176 -2.044753 10 H s 39 1.951662 2 C s
55 1.739843 2 C dxz 27 1.706294 1 C dyy
40 1.603376 2 C px 166 -1.590296 9 H s
Vector 147 Occ=0.000000D+00 E= 3.614405D+00
MO Center= -1.7D-01, -6.1D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.774366 1 C s 39 -1.507874 2 C s
146 1.483399 7 H s 55 1.466494 2 C dxz
54 -1.432817 2 C dxy 176 1.392288 10 H s
102 -1.289447 4 C px 6 -1.260229 1 C s
126 -1.258115 5 H s 41 1.198075 2 C py
Vector 148 Occ=0.000000D+00 E= 3.663310D+00
MO Center= -2.1D-01, -5.0D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.937208 2 C s 54 -2.819147 2 C dxy
105 -2.384577 4 C s 107 -1.835709 4 C py
122 -1.587507 4 C dyy 146 -1.574229 7 H s
41 -1.555409 2 C py 109 1.541087 4 C s
25 -1.455398 1 C dxy 48 1.367527 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.670681D+00
MO Center= -1.1D+00, -3.3D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.066878 8 H s 9 -2.650658 1 C pz
43 -2.034853 2 C s 29 -1.838568 1 C dzz
164 -1.767884 8 H pz 13 -1.719775 1 C pz
146 -1.643715 7 H s 26 1.563781 1 C dxz
8 1.427756 1 C py 12 1.264324 1 C py
Vector 150 Occ=0.000000D+00 E= 3.706721D+00
MO Center= -8.3D-01, -4.8D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.918935 9 H s 28 -2.734235 1 C dyz
43 2.648210 2 C s 8 2.151091 1 C py
12 1.854322 1 C py 57 1.743693 2 C dyz
126 1.697748 5 H s 146 -1.476480 7 H s
9 1.465190 1 C pz 103 1.398551 4 C py
Vector 151 Occ=0.000000D+00 E= 3.803813D+00
MO Center= -3.3D-01, -6.8D-01, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.171124 2 C s 126 -3.037954 5 H s
120 2.767447 4 C dxy 146 -2.732081 7 H s
176 -2.508239 10 H s 14 -2.487029 1 C s
55 -2.264719 2 C dxz 101 2.260946 4 C s
122 2.139119 4 C dyy 109 -1.994076 4 C s
Vector 152 Occ=0.000000D+00 E= 3.822416D+00
MO Center= -1.7D+00, -4.6D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.814211 5 H s 43 0.734574 2 C s
102 0.716009 4 C px 160 0.693462 8 H py
151 -0.643352 7 H pz 122 -0.542143 4 C dyy
163 -0.540164 8 H py 154 0.512452 7 H pz
171 0.499114 9 H pz 120 -0.491180 4 C dxy
Vector 153 Occ=0.000000D+00 E= 3.840249D+00
MO Center= -8.1D-02, -9.9D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.376880 2 C s 109 -4.482290 4 C s
136 -4.473329 6 H s 39 -3.686974 2 C s
119 3.555996 4 C dxx 58 2.584747 2 C dzz
101 2.579841 4 C s 35 2.415228 2 C s
176 -2.423588 10 H s 14 -2.227292 1 C s
Vector 154 Occ=0.000000D+00 E= 3.932721D+00
MO Center= -2.5D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.162465 2 C s 109 -2.281877 4 C s
14 -1.996328 1 C s 39 1.882959 2 C s
10 -1.627646 1 C s 105 -0.948205 4 C s
127 0.834848 5 H s 106 0.817501 4 C px
40 -0.695510 2 C px 156 0.660283 8 H s
Vector 155 Occ=0.000000D+00 E= 3.942023D+00
MO Center= -5.4D-01, -1.0D+00, -4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.323312 2 C s 14 3.265752 1 C s
39 -1.132741 2 C s 105 1.098300 4 C s
11 -0.901173 1 C px 7 -0.755911 1 C px
15 0.742286 1 C px 55 0.740357 2 C dxz
177 0.723519 10 H s 57 0.718010 2 C dyz
Vector 156 Occ=0.000000D+00 E= 3.958524D+00
MO Center= -1.6D-01, -1.8D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.174998 10 H s 14 1.162680 1 C s
11 -1.015790 1 C px 105 0.987063 4 C s
10 -0.981710 1 C s 131 -0.952958 5 H pz
42 0.897474 2 C pz 40 -0.840983 2 C px
134 0.767390 5 H pz 109 -0.721775 4 C s
Vector 157 Occ=0.000000D+00 E= 3.970025D+00
MO Center= 1.1D+00, -1.6D+00, 6.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.068954 2 C s 109 -1.937976 4 C s
80 -1.703846 3 Cl s 14 1.270782 1 C s
141 -0.999962 6 H pz 144 0.903918 6 H pz
115 0.762241 4 C dxz 121 -0.684622 4 C dxz
46 0.672522 2 C pz 11 -0.577457 1 C px
Vector 158 Occ=0.000000D+00 E= 4.038310D+00
MO Center= -1.1D+00, -5.4D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.128791 2 C s 14 -2.800130 1 C s
105 -2.066350 4 C s 39 1.760568 2 C s
80 -1.011948 3 Cl s 35 -0.960519 2 C s
11 0.944647 1 C px 146 0.919469 7 H s
7 0.804892 1 C px 46 0.785273 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.059175D+00
MO Center= -1.1D+00, -3.9D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.376533 4 C s 146 1.060190 7 H s
120 -0.946231 4 C dxy 136 -0.874738 6 H s
64 0.838370 3 Cl s 46 -0.827447 2 C pz
43 -0.776080 2 C s 54 -0.762841 2 C dxy
14 -0.748596 1 C s 126 0.718064 5 H s
Vector 160 Occ=0.000000D+00 E= 4.087218D+00
MO Center= 2.4D-02, -8.9D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.626404 2 C s 105 -2.481521 4 C s
14 1.868600 1 C s 107 -1.476518 4 C py
41 -1.332708 2 C py 43 -1.310201 2 C s
35 -1.179481 2 C s 176 1.061248 10 H s
42 0.928333 2 C pz 58 -0.925772 2 C dzz
Vector 161 Occ=0.000000D+00 E= 4.115406D+00
MO Center= -4.9D-01, -2.6D-01, -8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.768032 2 C s 136 -1.433777 6 H s
119 1.264138 4 C dxx 41 1.187439 2 C py
40 1.073082 2 C px 64 -1.008609 3 Cl s
166 0.980417 9 H s 14 -0.857246 1 C s
146 0.859545 7 H s 102 0.849444 4 C px
Vector 162 Occ=0.000000D+00 E= 4.128511D+00
MO Center= -1.6D+00, -1.9D-01, -9.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.396577 1 C pz 43 1.115844 2 C s
154 -0.814088 7 H pz 151 0.786812 7 H pz
10 0.779629 1 C s 157 -0.776518 8 H s
174 -0.623345 9 H pz 171 0.588422 9 H pz
26 -0.537226 1 C dxz 170 -0.520029 9 H py
Vector 163 Occ=0.000000D+00 E= 4.138853D+00
MO Center= -1.9D-01, -4.2D-01, -7.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.818706 2 C py 10 -1.028382 1 C s
40 -0.956606 2 C px 176 -0.894014 10 H s
42 -0.804512 2 C pz 14 0.793917 1 C s
182 0.769768 10 H px 183 -0.659910 10 H py
179 -0.653188 10 H px 180 0.643016 10 H py
Vector 164 Occ=0.000000D+00 E= 4.187439D+00
MO Center= -4.9D-01, -7.5D-01, -4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.025771 1 C s 136 1.284954 6 H s
126 0.974583 5 H s 12 -0.879089 1 C py
119 -0.863752 4 C dxx 39 -0.805602 2 C s
40 0.802964 2 C px 106 -0.805685 4 C px
10 0.793468 1 C s 11 -0.785378 1 C px
Vector 165 Occ=0.000000D+00 E= 4.240848D+00
MO Center= -7.4D-01, -8.9D-01, -2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.370210 2 C s 43 4.434135 2 C s
105 -4.101486 4 C s 10 -2.018170 1 C s
80 -1.920930 3 Cl s 126 1.502900 5 H s
41 -1.356267 2 C py 35 -1.292038 2 C s
109 -1.254812 4 C s 11 -1.204301 1 C px
Vector 166 Occ=0.000000D+00 E= 4.301954D+00
MO Center= -1.5D+00, -5.7D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.690602 1 C s 14 1.993198 1 C s
64 -1.407044 3 Cl s 43 1.357133 2 C s
109 -1.343853 4 C s 136 1.279280 6 H s
156 -1.230769 8 H s 119 -1.154498 4 C dxx
11 1.114702 1 C px 40 -1.118604 2 C px
Vector 167 Occ=0.000000D+00 E= 4.528661D+00
MO Center= -1.9D-01, -9.0D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.434348 1 C s 43 2.380360 2 C s
64 2.056462 3 Cl s 80 -1.681365 3 Cl s
105 1.588058 4 C s 126 -1.402533 5 H s
63 1.376623 3 Cl s 136 -1.225068 6 H s
177 -1.073613 10 H s 119 1.064869 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.592941D+00
MO Center= 5.3D-01, 9.5D-01, 5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.089453 3 Cl s 63 6.815829 3 Cl s
90 -4.301095 3 Cl dxx 95 -4.260039 3 Cl dzz
93 -4.236964 3 Cl dyy 62 -3.677141 3 Cl s
87 -3.213889 3 Cl dyy 84 -3.197333 3 Cl dxx
89 -3.211655 3 Cl dzz 109 2.855808 4 C s
Vector 169 Occ=0.000000D+00 E= 4.795507D+00
MO Center= -2.1D-01, -1.0D+00, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.563742 2 C px 43 1.448502 2 C s
103 -1.292116 4 C py 7 1.248158 1 C px
109 -1.197254 4 C s 40 1.186906 2 C px
37 -0.966915 2 C py 6 0.927408 1 C s
24 0.856481 1 C dxx 122 -0.852633 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.902958D+00
MO Center= 1.9D-01, -1.2D+00, -4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.552240 2 C s 14 -2.421795 1 C s
109 -1.587662 4 C s 136 0.988506 6 H s
127 0.939196 5 H s 103 -0.924251 4 C py
110 0.912790 4 C px 114 0.867683 4 C dxy
101 -0.823617 4 C s 177 -0.770625 10 H s
Vector 171 Occ=0.000000D+00 E= 4.931537D+00
MO Center= 4.8D-01, -1.0D+00, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.481081 2 C s 64 1.103194 3 Cl s
102 1.076742 4 C px 101 -0.955667 4 C s
80 -0.948733 3 Cl s 10 0.917914 1 C s
110 -0.918261 4 C px 126 0.903329 5 H s
137 0.906294 6 H s 177 -0.895123 10 H s
Vector 172 Occ=0.000000D+00 E= 5.017298D+00
MO Center= -1.7D+00, -5.5D-01, -6.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.517345 2 C s 166 -1.265423 9 H s
8 -1.151181 1 C py 22 1.148379 1 C dyz
9 -1.084611 1 C pz 80 -0.926609 3 Cl s
14 -0.732934 1 C s 19 0.725318 1 C dxy
170 -0.711255 9 H py 146 0.677577 7 H s
Vector 173 Occ=0.000000D+00 E= 5.045554D+00
MO Center= -1.7D+00, -3.7D-02, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.101887 2 C s 109 -2.557883 4 C s
39 -1.448619 2 C s 8 1.136630 1 C py
14 -1.141779 1 C s 9 -1.113485 1 C pz
146 -1.116962 7 H s 55 -0.894542 2 C dxz
156 0.884485 8 H s 150 0.824149 7 H py
Vector 174 Occ=0.000000D+00 E= 8.676667D+00
MO Center= 4.4D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.271129 4 C s 43 5.733216 2 C s
105 -5.575948 4 C s 39 -4.117942 2 C s
113 2.914163 4 C dxx 116 2.924241 4 C dyy
118 2.901889 4 C dzz 14 -2.794703 1 C s
35 -2.496856 2 C s 119 2.206021 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.781494D+00
MO Center= -4.5D-01, -4.2D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.462345 2 C s 35 4.519244 2 C s
6 4.089628 1 C s 105 -3.679877 4 C s
43 -3.198883 2 C s 10 3.089737 1 C s
47 -2.503733 2 C dxx 52 -2.475409 2 C dzz
50 -2.436672 2 C dyy 53 -2.351754 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.819966D+00
MO Center= -1.0D+00, -4.0D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.318901 1 C s 39 -5.326257 2 C s
6 5.080047 1 C s 105 2.816015 4 C s
21 -2.668985 1 C dyy 23 -2.667940 1 C dzz
35 -2.628543 2 C s 18 -2.604965 1 C dxx
27 -2.348556 1 C dyy 29 -2.353432 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440898D+01
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.978908 3 Cl s 63 4.805765 3 Cl s
61 -3.154000 3 Cl s 84 -2.575256 3 Cl dxx
87 -2.578706 3 Cl dyy 89 -2.576437 3 Cl dzz
90 -1.993534 3 Cl dxx 95 -1.988890 3 Cl dzz
93 -1.976876 3 Cl dyy 62 1.375532 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613609D+01
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.868957 3 Cl pz 67 2.844473 3 Cl pz
73 -2.045147 3 Cl pz 43 1.683228 2 C s
69 -1.548568 3 Cl py 66 -1.535231 3 Cl py
68 -1.153090 3 Cl px 65 -1.143188 3 Cl px
76 1.121652 3 Cl pz 72 1.101934 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.617089D+01
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.968945 3 Cl px 65 2.944338 3 Cl px
71 -2.118803 3 Cl px 69 -1.761582 3 Cl py
66 -1.747129 3 Cl py 72 1.259322 3 Cl py
74 1.162714 3 Cl px 75 -0.700827 3 Cl py
109 -0.658711 4 C s 77 -0.557309 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.728472D+01
MO Center= 5.8D-01, 1.0D+00, 5.4D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.626267 3 Cl py 69 2.620846 3 Cl py
72 -2.049045 3 Cl py 39 1.988608 2 C s
67 1.979179 3 Cl pz 70 1.974900 3 Cl pz
43 -1.671453 2 C s 73 -1.546863 3 Cl pz
75 1.517905 3 Cl py 65 1.395457 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.463519D+01
MO Center= 5.0D-01, -1.4D+00, -1.3D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.291593 4 C s 101 5.735435 4 C s
43 -5.673707 2 C s 97 -4.241524 4 C s
39 3.257696 2 C s 14 3.055298 1 C s
118 -2.582254 4 C dzz 116 -2.557803 4 C dyy
113 -2.538313 4 C dxx 124 -2.535537 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.500047D+01
MO Center= -1.3D+00, -3.0D-01, -4.8D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.587125 1 C s 6 5.531040 1 C s
2 -4.172107 1 C s 39 3.961247 2 C s
43 -2.772957 2 C s 18 -2.554927 1 C dxx
24 -2.563624 1 C dxx 21 -2.524282 1 C dyy
23 -2.529052 1 C dzz 27 -2.441242 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.536750D+01
MO Center= -2.1D-01, -4.0D-01, -5.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.491012 2 C s 10 -5.521218 1 C s
35 4.202561 2 C s 105 -4.204910 4 C s
31 -4.005431 2 C s 56 -3.003614 2 C dyy
58 -2.994897 2 C dzz 53 -2.971320 2 C dxx
52 -2.468805 2 C dzz 50 -2.443508 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214111D+02
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978656 3 Cl s 61 -1.764215 3 Cl s
59 -1.555368 3 Cl s 64 1.144364 3 Cl s
63 1.091484 3 Cl s 62 0.779579 3 Cl s
84 -0.618338 3 Cl dxx 87 -0.619067 3 Cl dyy
89 -0.618547 3 Cl dzz 90 -0.452741 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026538D+02
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411442 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061848D+01
MO Center= -4.2D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566573 2 C s 31 0.453168 2 C s
39 0.068378 2 C s 35 0.025991 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055963D+01
MO Center= 5.6D-01, -1.6D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566426 4 C s 97 0.452724 4 C s
105 0.055883 4 C s 101 0.033319 4 C s
43 -0.027235 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054793D+01
MO Center= -1.6D+00, -2.9D-01, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566354 1 C s 2 0.453576 1 C s
10 0.053877 1 C s 6 0.030630 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796352D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615781 3 Cl s 61 0.498247 3 Cl s
60 -0.327485 3 Cl s 59 -0.121962 3 Cl s
64 0.025275 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.520554D+00
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.860900 3 Cl py 67 0.773267 3 Cl pz
65 0.440275 3 Cl px 69 0.233376 3 Cl py
70 0.209615 3 Cl pz 68 0.119351 3 Cl px
72 0.032294 3 Cl py 73 0.028910 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514840D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.120278 3 Cl px 67 -0.518354 3 Cl pz
68 0.303548 3 Cl px 70 -0.140450 3 Cl pz
66 -0.107252 3 Cl py 71 0.040396 3 Cl px
69 -0.029059 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514737D+00
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.883910 3 Cl py 67 -0.817168 3 Cl pz
65 -0.293474 3 Cl px 69 0.239503 3 Cl py
70 -0.221414 3 Cl pz 68 -0.079518 3 Cl px
72 0.031966 3 Cl py 73 -0.029436 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.614550D-01
MO Center= 1.1D-01, 2.2D-01, -2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.445671 3 Cl s 35 0.317603 2 C s
62 -0.261153 3 Cl s 6 0.153712 1 C s
64 0.152026 3 Cl s 61 -0.135935 3 Cl s
101 0.112923 4 C s 31 -0.108943 2 C s
80 0.090723 3 Cl s 105 0.077179 4 C s
Vector 10 Occ=1.000000D+00 E=-8.495078D-01
MO Center= -2.7D-01, 1.3D-01, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.466959 3 Cl s 6 -0.280760 1 C s
62 -0.273106 3 Cl s 64 0.191286 3 Cl s
35 -0.183875 2 C s 61 -0.142300 3 Cl s
101 -0.125634 4 C s 2 0.100011 1 C s
10 -0.088618 1 C s 80 0.078210 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.707926D-01
MO Center= -3.4D-01, -8.1D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.318557 4 C s 6 0.296022 1 C s
105 -0.171865 4 C s 35 -0.137273 2 C s
97 0.118497 4 C s 63 0.114748 3 Cl s
10 0.106255 1 C s 2 -0.103565 1 C s
36 -0.095931 2 C px 37 0.078768 2 C py
Vector 12 Occ=1.000000D+00 E=-6.598285D-01
MO Center= 2.5D-02, -7.2D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298897 2 C s 101 -0.239427 4 C s
63 -0.151849 3 Cl s 105 -0.135847 4 C s
6 -0.132653 1 C s 39 0.118372 2 C s
176 0.116791 10 H s 175 0.104556 10 H s
64 -0.099773 3 Cl s 126 -0.095889 5 H s
Vector 13 Occ=1.000000D+00 E=-5.449088D-01
MO Center= -3.3D-01, -4.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.172861 2 C pz 43 -0.139608 2 C s
136 -0.136898 6 H s 9 0.131269 1 C pz
102 -0.129679 4 C px 42 0.121131 2 C pz
146 -0.121380 7 H s 176 -0.115692 10 H s
34 0.112587 2 C pz 37 -0.105523 2 C py
Vector 14 Occ=1.000000D+00 E=-5.304001D-01
MO Center= -1.9D-01, -6.0D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.164831 3 Cl py 64 0.143327 3 Cl s
102 -0.137421 4 C px 126 0.131877 5 H s
136 -0.126586 6 H s 38 -0.125286 2 C pz
9 -0.117511 1 C pz 8 -0.111095 1 C py
66 -0.107536 3 Cl py 63 0.104393 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.081133D-01
MO Center= -5.0D-01, -8.0D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.174284 4 C py 126 -0.158648 5 H s
8 -0.151197 1 C py 36 0.148599 2 C px
166 0.148563 9 H s 74 0.139172 3 Cl px
37 -0.130132 2 C py 99 0.124955 4 C py
7 -0.123629 1 C px 125 -0.111396 5 H s
Vector 16 Occ=1.000000D+00 E=-4.510628D-01
MO Center= -7.0D-01, -5.0D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185508 1 C pz 156 0.183111 8 H s
36 0.163474 2 C px 7 -0.149800 1 C px
13 0.137692 1 C pz 155 0.134874 8 H s
40 0.134030 2 C px 43 0.128094 2 C s
5 0.127271 1 C pz 76 -0.123675 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.404939D-01
MO Center= -7.2D-01, -4.0D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197755 1 C py 146 0.196414 7 H s
12 0.156554 1 C py 102 -0.145851 4 C px
145 0.146075 7 H s 136 -0.139670 6 H s
37 -0.138302 2 C py 4 0.135543 1 C py
36 0.103715 2 C px 98 -0.103561 4 C px
Vector 18 Occ=1.000000D+00 E=-4.258661D-01
MO Center= -1.6D-01, 3.1D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.276981 3 Cl py 76 0.226854 3 Cl pz
66 -0.177045 3 Cl py 64 0.148087 3 Cl s
67 -0.145199 3 Cl pz 166 -0.138828 9 H s
78 0.133471 3 Cl py 38 -0.131718 2 C pz
72 0.131430 3 Cl py 37 -0.122041 2 C py
Vector 19 Occ=1.000000D+00 E=-3.597846D-01
MO Center= 4.6D-01, 8.3D-01, 4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.467432 3 Cl px 77 0.328616 3 Cl px
65 -0.287040 3 Cl px 75 -0.253955 3 Cl py
71 0.218368 3 Cl px 78 -0.182717 3 Cl py
66 0.155658 3 Cl py 72 -0.118283 3 Cl py
138 0.084371 6 H s 7 0.082568 1 C px
Vector 20 Occ=1.000000D+00 E=-3.569854D-01
MO Center= 4.9D-01, 8.4D-01, 3.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.413534 3 Cl pz 79 0.290782 3 Cl pz
75 -0.258860 3 Cl py 67 -0.253554 3 Cl pz
74 -0.214188 3 Cl px 73 0.193053 3 Cl pz
78 -0.173565 3 Cl py 66 0.158561 3 Cl py
77 -0.147598 3 Cl px 176 0.139113 10 H s
Vector 21 Occ=0.000000D+00 E=-4.865002D-02
MO Center= 4.6D-01, -1.4D+00, -9.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.933350 2 C s 80 -1.191749 3 Cl s
14 -0.681909 1 C s 46 0.581671 2 C pz
112 0.425145 4 C pz 109 -0.408785 4 C s
108 0.386362 4 C pz 82 0.310539 3 Cl py
178 0.263983 10 H s 45 0.248394 2 C py
Vector 22 Occ=0.000000D+00 E=-2.786652D-03
MO Center= -8.5D-01, -1.3D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.358255 1 C s 43 -3.694312 2 C s
109 2.370005 4 C s 168 -1.430746 9 H s
178 -1.384444 10 H s 46 -1.106511 2 C pz
80 1.094439 3 Cl s 128 -1.044083 5 H s
44 0.960888 2 C px 158 -0.742124 8 H s
Vector 23 Occ=0.000000D+00 E= 1.843462D-02
MO Center= -3.8D-01, -1.1D+00, -9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.902614 2 C s 178 -2.699055 10 H s
109 -2.464377 4 C s 128 2.292177 5 H s
14 -2.097883 1 C s 148 -1.432828 7 H s
80 -1.159915 3 Cl s 158 0.833621 8 H s
15 -0.774578 1 C px 138 0.742479 6 H s
Vector 24 Occ=0.000000D+00 E= 1.970059D-02
MO Center= -2.7D-01, -8.9D-01, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.864906 1 C s 43 -4.373979 2 C s
138 2.558567 6 H s 178 1.965723 10 H s
148 -1.843289 7 H s 168 -1.679590 9 H s
110 -1.344111 4 C px 44 0.970442 2 C px
46 0.885411 2 C pz 158 -0.755304 8 H s
Vector 25 Occ=0.000000D+00 E= 3.004003D-02
MO Center= -1.4D+00, -8.0D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.615363 8 H s 138 2.443385 6 H s
168 -2.356066 9 H s 43 2.144124 2 C s
128 -2.128210 5 H s 14 -2.066625 1 C s
148 1.871926 7 H s 178 -1.393089 10 H s
110 -1.299545 4 C px 109 -1.003153 4 C s
Vector 26 Occ=0.000000D+00 E= 3.960755D-02
MO Center= 1.8D-01, 3.0D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.160898 2 C s 109 -4.696458 4 C s
80 -3.952277 3 Cl s 14 -3.255990 1 C s
138 2.318303 6 H s 148 1.760665 7 H s
158 -1.744892 8 H s 46 1.703071 2 C pz
82 1.300556 3 Cl py 111 -1.211997 4 C py
Vector 27 Occ=0.000000D+00 E= 5.014121D-02
MO Center= -6.7D-01, -2.2D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.969349 2 C s 109 -7.300783 4 C s
148 4.253980 7 H s 158 -3.199011 8 H s
128 2.840398 5 H s 14 -2.536218 1 C s
45 -2.239394 2 C py 110 2.246450 4 C px
80 1.852210 3 Cl s 168 -1.779136 9 H s
Vector 28 Occ=0.000000D+00 E= 5.108289D-02
MO Center= -2.2D-01, -9.8D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.315883 5 H s 138 -4.167562 6 H s
168 -3.999967 9 H s 110 2.564472 4 C px
14 2.526436 1 C s 148 2.026439 7 H s
43 -1.900875 2 C s 178 1.615167 10 H s
16 -1.573500 1 C py 111 1.076129 4 C py
Vector 29 Occ=0.000000D+00 E= 7.321724D-02
MO Center= -5.3D-01, -3.7D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.919004 2 C s 109 -11.167409 4 C s
14 -9.744089 1 C s 15 -3.998376 1 C px
46 3.649094 2 C pz 178 3.256685 10 H s
45 -3.222963 2 C py 111 -3.115961 4 C py
168 -2.534222 9 H s 44 -2.429624 2 C px
Vector 30 Occ=0.000000D+00 E= 8.215098D-02
MO Center= -6.8D-02, -6.4D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.067679 2 C s 45 -3.349787 2 C py
14 -2.740987 1 C s 111 -2.548093 4 C py
128 -2.555066 5 H s 109 -2.029112 4 C s
16 1.906693 1 C py 80 1.724889 3 Cl s
158 1.723706 8 H s 17 -1.217018 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.741548D-02
MO Center= 1.5D-01, -6.4D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.865394 2 C s 109 -9.509825 4 C s
14 -7.555099 1 C s 80 -4.014656 3 Cl s
46 3.038386 2 C pz 111 -2.397017 4 C py
178 2.087411 10 H s 158 1.933274 8 H s
17 -1.795699 1 C pz 15 -1.707440 1 C px
Vector 32 Occ=0.000000D+00 E= 1.081902D-01
MO Center= -5.4D-01, 2.0D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.745287 2 C s 14 -12.512558 1 C s
109 -12.074001 4 C s 45 -4.707163 2 C py
15 -4.195405 1 C px 168 3.324536 9 H s
44 -2.757919 2 C px 158 -2.734058 8 H s
110 2.690953 4 C px 128 2.666426 5 H s
Vector 33 Occ=0.000000D+00 E= 1.138344D-01
MO Center= -3.5D-01, -1.1D+00, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.207236 4 C s 45 3.172798 2 C py
15 -2.758789 1 C px 80 -2.598412 3 Cl s
158 -2.431265 8 H s 128 -2.007714 5 H s
138 -1.970369 6 H s 14 -1.960087 1 C s
110 -1.939586 4 C px 127 -1.401115 5 H s
Vector 34 Occ=0.000000D+00 E= 1.164747D-01
MO Center= 8.8D-02, -3.8D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.801339 1 C s 109 -10.974979 4 C s
44 10.708996 2 C px 15 5.669218 1 C px
111 -4.854159 4 C py 45 -3.579939 2 C py
128 -3.354480 5 H s 168 3.284312 9 H s
46 2.942242 2 C pz 80 -2.429646 3 Cl s
Vector 35 Occ=0.000000D+00 E= 1.189072D-01
MO Center= 3.5D-01, -6.3D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.865054 4 C s 14 -6.358008 1 C s
43 5.897337 2 C s 44 -4.513896 2 C px
45 3.394052 2 C py 80 -2.842905 3 Cl s
128 -2.449956 5 H s 16 -1.754404 1 C py
82 1.681177 3 Cl py 46 1.644278 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.267231D-01
MO Center= 1.0D-01, 4.8D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.449308 1 C s 109 -13.386893 4 C s
46 6.318023 2 C pz 44 5.986277 2 C px
45 -5.117617 2 C py 111 -4.270599 4 C py
15 3.796986 1 C px 17 -3.705628 1 C pz
158 3.260328 8 H s 16 2.863861 1 C py
Vector 37 Occ=0.000000D+00 E= 1.315957D-01
MO Center= 4.7D-02, -6.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.226916 2 C s 80 -10.972390 3 Cl s
46 6.559148 2 C pz 45 4.987085 2 C py
109 -3.912923 4 C s 14 -3.663655 1 C s
83 2.827820 3 Cl pz 17 -2.619030 1 C pz
112 -1.931772 4 C pz 128 1.820797 5 H s
Vector 38 Occ=0.000000D+00 E= 1.371587D-01
MO Center= -9.1D-01, -3.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.041961 1 C s 44 7.201997 2 C px
109 -5.515721 4 C s 178 -4.727698 10 H s
46 -4.401626 2 C pz 111 -3.050366 4 C py
148 -2.352328 7 H s 158 -2.180522 8 H s
168 -2.022485 9 H s 112 1.919403 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.486215D-01
MO Center= -1.9D-01, 4.1D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.741852 4 C s 14 -10.065809 1 C s
168 5.277276 9 H s 80 4.040682 3 Cl s
43 -3.907808 2 C s 46 -3.827502 2 C pz
128 -3.632538 5 H s 16 3.171249 1 C py
45 3.181030 2 C py 44 -2.786717 2 C px
Vector 40 Occ=0.000000D+00 E= 1.496635D-01
MO Center= -5.7D-01, -3.0D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.521808 2 C s 14 -12.665501 1 C s
178 -6.401760 10 H s 109 -4.122020 4 C s
158 4.133005 8 H s 128 3.012924 5 H s
46 -2.737771 2 C pz 110 2.572375 4 C px
148 2.358433 7 H s 138 -1.677661 6 H s
Vector 41 Occ=0.000000D+00 E= 1.579407D-01
MO Center= 8.9D-01, -9.5D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.887144 1 C s 43 -14.089577 2 C s
138 -9.541586 6 H s 110 8.388638 4 C px
15 6.966235 1 C px 148 4.804337 7 H s
17 3.737303 1 C pz 16 -3.444889 1 C py
46 -3.207647 2 C pz 80 3.022061 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.634050D-01
MO Center= -1.3D-01, -6.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.622785 2 C s 109 -19.916265 4 C s
14 -9.608627 1 C s 111 -9.426249 4 C py
128 -7.703773 5 H s 148 5.446982 7 H s
138 5.408079 6 H s 80 -5.210956 3 Cl s
44 4.296855 2 C px 110 -3.054109 4 C px
Vector 43 Occ=0.000000D+00 E= 1.826262D-01
MO Center= -5.7D-01, -1.5D+00, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.635524 2 C s 109 -18.727460 4 C s
80 -9.085947 3 Cl s 14 -7.421591 1 C s
110 6.379746 4 C px 128 5.513026 5 H s
158 -5.360588 8 H s 148 3.878927 7 H s
46 3.834595 2 C pz 17 3.523263 1 C pz
Vector 44 Occ=0.000000D+00 E= 1.884569D-01
MO Center= -8.6D-01, -1.3D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.985543 4 C s 43 14.945644 2 C s
14 -11.555599 1 C s 80 9.463809 3 Cl s
168 -7.070941 9 H s 45 -6.939190 2 C py
110 4.872672 4 C px 44 -4.507787 2 C px
148 4.308835 7 H s 16 -4.049873 1 C py
Vector 45 Occ=0.000000D+00 E= 2.127047D-01
MO Center= -1.2D+00, -9.8D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.801326 2 C s 14 -13.864819 1 C s
109 -6.593606 4 C s 15 -4.740358 1 C px
44 -4.545742 2 C px 105 -3.473708 4 C s
80 -3.399940 3 Cl s 127 2.479907 5 H s
158 -2.249053 8 H s 168 1.688010 9 H s
Vector 46 Occ=0.000000D+00 E= 2.235378D-01
MO Center= -5.7D-01, -3.8D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.680851 2 C s 14 -29.833162 1 C s
109 -27.092919 4 C s 46 10.072954 2 C pz
80 -9.888228 3 Cl s 44 -8.031430 2 C px
15 -6.649647 1 C px 45 -6.045945 2 C py
178 4.908741 10 H s 110 4.751392 4 C px
Vector 47 Occ=0.000000D+00 E= 2.428164D-01
MO Center= -5.2D-01, -1.4D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.250110 3 Cl s 109 -11.069455 4 C s
43 -10.100785 2 C s 14 9.272249 1 C s
45 -7.518085 2 C py 111 -4.472032 4 C py
46 -4.304739 2 C pz 44 4.023784 2 C px
82 -3.537268 3 Cl py 105 3.517285 4 C s
Vector 48 Occ=0.000000D+00 E= 2.570272D-01
MO Center= -5.9D-02, -6.1D-01, -3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.290811 2 C s 14 -5.696117 1 C s
110 4.708789 4 C px 80 -3.891304 3 Cl s
138 -3.443029 6 H s 177 -3.261175 10 H s
137 -2.976396 6 H s 44 -2.822971 2 C px
105 2.770906 4 C s 39 -2.575988 2 C s
Vector 49 Occ=0.000000D+00 E= 2.734140D-01
MO Center= 1.8D-01, -6.1D-01, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.840698 2 C s 14 -14.367360 1 C s
109 -7.912827 4 C s 80 -7.292543 3 Cl s
44 4.770149 2 C px 110 -4.791743 4 C px
177 -4.610995 10 H s 178 -4.251086 10 H s
10 -4.197085 1 C s 111 -4.165017 4 C py
Vector 50 Occ=0.000000D+00 E= 3.005772D-01
MO Center= -6.1D-01, -5.0D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.729760 1 C s 109 -10.414684 4 C s
39 -6.843391 2 C s 10 4.933355 1 C s
45 -4.375575 2 C py 44 4.158700 2 C px
105 4.134850 4 C s 157 -4.144629 8 H s
15 3.922944 1 C px 46 3.743677 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.188362D-01
MO Center= -7.1D-01, -7.3D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.766599 1 C s 10 6.477990 1 C s
110 -5.253840 4 C px 80 -4.542973 3 Cl s
147 -4.270042 7 H s 127 -4.069959 5 H s
45 3.860393 2 C py 157 -3.532713 8 H s
109 3.432834 4 C s 138 3.321940 6 H s
Vector 52 Occ=0.000000D+00 E= 3.335729D-01
MO Center= -1.8D-01, -5.2D-01, -6.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.615626 2 C s 109 -28.575055 4 C s
80 -14.998069 3 Cl s 14 -10.663598 1 C s
110 6.515231 4 C px 39 6.302044 2 C s
177 -6.073918 10 H s 46 5.212983 2 C pz
105 -4.381084 4 C s 10 -3.840386 1 C s
Vector 53 Occ=0.000000D+00 E= 4.140585D-01
MO Center= -5.9D-01, -1.0D-01, -9.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.481763 1 C s 105 -6.643201 4 C s
43 -4.017974 2 C s 109 3.432177 4 C s
6 -2.613121 1 C s 167 -2.542784 9 H s
39 2.120697 2 C s 101 2.056053 4 C s
80 1.746577 3 Cl s 16 -1.727324 1 C py
Vector 54 Occ=0.000000D+00 E= 4.260879D-01
MO Center= -1.9D-01, 5.3D-01, 8.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.942183 2 C s 14 -10.073350 1 C s
109 -7.650092 4 C s 39 -3.734814 2 C s
64 3.628312 3 Cl s 80 -3.621325 3 Cl s
10 -3.023133 1 C s 105 -2.418485 4 C s
82 1.845003 3 Cl py 157 1.748652 8 H s
Vector 55 Occ=0.000000D+00 E= 4.360419D-01
MO Center= -2.1D-01, -1.7D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.521086 2 C s 109 -12.962724 4 C s
14 -7.405216 1 C s 105 -7.339702 4 C s
46 5.470305 2 C pz 80 -5.001574 3 Cl s
45 -4.304428 2 C py 10 -3.457764 1 C s
110 3.063802 4 C px 44 -2.893508 2 C px
Vector 56 Occ=0.000000D+00 E= 4.420795D-01
MO Center= 2.3D-02, -3.1D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.062030 1 C s 44 5.596354 2 C px
109 -5.052148 4 C s 111 -4.939983 4 C py
128 -4.731761 5 H s 110 -3.976422 4 C px
138 3.031997 6 H s 105 2.619484 4 C s
137 2.361044 6 H s 43 -2.336284 2 C s
Vector 57 Occ=0.000000D+00 E= 4.745167D-01
MO Center= -1.7D-01, 3.5D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.139667 1 C s 14 4.057990 1 C s
109 3.908493 4 C s 46 -2.764120 2 C pz
105 -2.600105 4 C s 158 -2.483788 8 H s
17 2.195885 1 C pz 147 -1.720701 7 H s
39 -1.710376 2 C s 177 -1.677466 10 H s
Vector 58 Occ=0.000000D+00 E= 4.812856D-01
MO Center= 3.7D-01, -2.9D-01, 3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.210520 2 C s 14 -11.469211 1 C s
105 -8.451200 4 C s 80 -5.537578 3 Cl s
39 5.058829 2 C s 10 -3.809283 1 C s
44 -3.318189 2 C px 109 2.792447 4 C s
101 2.659541 4 C s 46 2.201022 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.910332D-01
MO Center= 1.2D-01, 2.6D-01, -4.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -13.281842 4 C s 43 12.596546 2 C s
45 -3.341037 2 C py 10 -3.133153 1 C s
80 -2.135167 3 Cl s 14 -1.966372 1 C s
39 1.796603 2 C s 105 1.714404 4 C s
78 1.654786 3 Cl py 128 1.598001 5 H s
Vector 60 Occ=0.000000D+00 E= 5.022282D-01
MO Center= 1.9D-01, -1.3D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.235722 2 C s 10 5.095367 1 C s
105 -3.844961 4 C s 109 3.715514 4 C s
138 -3.195510 6 H s 46 2.550974 2 C pz
110 2.207669 4 C px 137 -1.681640 6 H s
101 1.593775 4 C s 6 -1.534730 1 C s
Vector 61 Occ=0.000000D+00 E= 5.131371D-01
MO Center= 1.7D-01, -1.4D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.302001 2 C s 43 -10.909126 2 C s
109 8.171593 4 C s 10 -7.322905 1 C s
14 6.500698 1 C s 105 -5.400084 4 C s
46 -5.315613 2 C pz 35 -3.580999 2 C s
177 -2.557132 10 H s 178 -2.314747 10 H s
Vector 62 Occ=0.000000D+00 E= 5.171220D-01
MO Center= -6.5D-01, 1.3D-01, -2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.501102 1 C s 14 -8.820816 1 C s
39 -4.326763 2 C s 44 -3.297348 2 C px
109 3.180592 4 C s 40 2.936771 2 C px
6 -2.823067 1 C s 105 2.463681 4 C s
46 -2.426181 2 C pz 17 2.231937 1 C pz
Vector 63 Occ=0.000000D+00 E= 5.364966D-01
MO Center= 2.4D-01, -2.2D-01, 5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.677977 2 C s 43 -4.258297 2 C s
44 -2.830222 2 C px 128 2.512665 5 H s
178 2.517536 10 H s 41 -2.356449 2 C py
111 1.946250 4 C py 107 -1.908496 4 C py
110 1.904827 4 C px 14 -1.891116 1 C s
Vector 64 Occ=0.000000D+00 E= 5.555127D-01
MO Center= -3.5D-02, 1.4D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.114694 2 C s 80 -5.694497 3 Cl s
43 5.055731 2 C s 177 -3.616305 10 H s
35 -2.786943 2 C s 64 2.510979 3 Cl s
158 -2.233558 8 H s 12 1.861814 1 C py
147 -1.845586 7 H s 56 -1.822580 2 C dyy
Vector 65 Occ=0.000000D+00 E= 5.580742D-01
MO Center= 2.9D-01, -1.0D+00, -9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.631863 2 C s 14 -11.572628 1 C s
105 -10.746915 4 C s 80 -5.212609 3 Cl s
15 -3.340138 1 C px 101 3.230915 4 C s
109 -3.074188 4 C s 39 2.992688 2 C s
137 2.689695 6 H s 10 -2.665581 1 C s
Vector 66 Occ=0.000000D+00 E= 5.747067D-01
MO Center= -6.4D-01, -3.9D-01, -9.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.356151 2 C s 14 -8.564702 1 C s
10 -8.450933 1 C s 109 -6.070669 4 C s
64 -4.452530 3 Cl s 44 -4.050632 2 C px
80 3.593381 3 Cl s 110 3.421533 4 C px
6 3.128725 1 C s 39 -2.643887 2 C s
Vector 67 Occ=0.000000D+00 E= 5.809782D-01
MO Center= -5.5D-01, -9.8D-01, -5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.811106 2 C s 109 -7.282982 4 C s
10 -6.724280 1 C s 14 -4.697351 1 C s
39 4.230076 2 C s 80 -3.334244 3 Cl s
46 2.771186 2 C pz 167 2.237483 9 H s
6 1.986267 1 C s 13 1.969882 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.869223D-01
MO Center= -8.7D-01, -1.6D-01, -6.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.659069 2 C s 10 -5.811121 1 C s
105 -4.852558 4 C s 43 4.181611 2 C s
14 -3.426291 1 C s 177 -3.211192 10 H s
35 -2.643592 2 C s 12 -2.623570 1 C py
64 -2.320088 3 Cl s 147 2.276092 7 H s
Vector 69 Occ=0.000000D+00 E= 6.013732D-01
MO Center= -7.8D-01, -5.0D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.974910 2 C s 109 -7.764037 4 C s
39 6.746240 2 C s 105 -4.304737 4 C s
11 -3.924179 1 C px 64 -3.590895 3 Cl s
14 -3.376172 1 C s 111 -2.909369 4 C py
40 -2.555474 2 C px 137 2.314001 6 H s
Vector 70 Occ=0.000000D+00 E= 6.072691D-01
MO Center= -3.1D-01, -8.1D-01, -6.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.396123 4 C s 10 5.143874 1 C s
43 4.407786 2 C s 157 -3.209516 8 H s
14 -2.725819 1 C s 44 -2.222321 2 C px
13 2.121902 1 C pz 127 1.655192 5 H s
178 1.607116 10 H s 46 1.502759 2 C pz
Vector 71 Occ=0.000000D+00 E= 6.133892D-01
MO Center= -3.3D-01, -7.0D-01, -5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.610959 2 C s 109 4.666106 4 C s
177 -3.830468 10 H s 10 -3.721201 1 C s
35 -2.686265 2 C s 167 2.665952 9 H s
45 2.379203 2 C py 46 -2.325493 2 C pz
42 -2.082604 2 C pz 43 -1.927242 2 C s
Vector 72 Occ=0.000000D+00 E= 6.171762D-01
MO Center= -8.3D-02, -3.4D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.945708 1 C s 80 4.535680 3 Cl s
64 -4.459800 3 Cl s 39 -2.707337 2 C s
106 2.275270 4 C px 43 -2.126156 2 C s
147 -2.052243 7 H s 138 1.735769 6 H s
63 1.684012 3 Cl s 168 -1.454911 9 H s
Vector 73 Occ=0.000000D+00 E= 6.363175D-01
MO Center= -1.9D-03, -2.2D-01, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.790232 2 C s 109 -11.913775 4 C s
64 -7.774013 3 Cl s 39 5.587880 2 C s
14 -5.073096 1 C s 177 -3.812072 10 H s
63 2.762452 3 Cl s 45 -2.454863 2 C py
107 -2.132847 4 C py 111 -2.007556 4 C py
Vector 74 Occ=0.000000D+00 E= 6.586688D-01
MO Center= 2.2D-01, -1.5D+00, -8.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.482114 2 C s 109 -11.508390 4 C s
14 -9.007227 1 C s 39 6.412020 2 C s
110 5.896003 4 C px 127 4.741453 5 H s
137 -4.582188 6 H s 106 4.144323 4 C px
80 -4.024677 3 Cl s 10 -3.677057 1 C s
Vector 75 Occ=0.000000D+00 E= 6.771195D-01
MO Center= -4.1D-02, -6.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.384721 1 C s 105 8.740863 4 C s
109 -8.514171 4 C s 39 -6.906772 2 C s
80 6.076289 3 Cl s 43 -4.862280 2 C s
64 -4.494793 3 Cl s 45 -4.427729 2 C py
41 4.211220 2 C py 107 3.616209 4 C py
Vector 76 Occ=0.000000D+00 E= 6.991395D-01
MO Center= -8.1D-01, -5.0D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.906182 1 C s 39 7.908863 2 C s
105 -6.620827 4 C s 80 -5.817340 3 Cl s
10 5.696176 1 C s 157 -5.045166 8 H s
147 -4.195367 7 H s 167 -3.232838 9 H s
107 -2.805342 4 C py 41 -2.401974 2 C py
Vector 77 Occ=0.000000D+00 E= 7.259054D-01
MO Center= -2.4D-01, -4.4D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.666427 2 C s 39 -12.158518 2 C s
10 12.046325 1 C s 14 -10.929494 1 C s
109 -10.245037 4 C s 40 4.916150 2 C px
80 -3.594716 3 Cl s 35 3.173620 2 C s
11 2.991636 1 C px 15 -2.880931 1 C px
Vector 78 Occ=0.000000D+00 E= 7.355836D-01
MO Center= -1.2D-01, -8.8D-02, -3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.913420 2 C s 109 -12.203842 4 C s
39 -12.127560 2 C s 80 -8.373780 3 Cl s
105 4.918943 4 C s 64 4.366506 3 Cl s
35 4.223341 2 C s 46 3.233910 2 C pz
42 -2.658627 2 C pz 58 2.528121 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.865800D-01
MO Center= -2.8D-02, -1.4D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.485245 4 C s 10 3.251651 1 C s
109 3.191421 4 C s 40 2.654228 2 C px
107 -2.459601 4 C py 12 2.263365 1 C py
106 -2.178424 4 C px 14 -1.730650 1 C s
39 1.676762 2 C s 111 1.592141 4 C py
Vector 80 Occ=0.000000D+00 E= 8.101764D-01
MO Center= -2.6D-01, 8.6D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.455626 2 C s 14 -11.136077 1 C s
39 -10.727848 2 C s 10 7.589199 1 C s
80 -3.670337 3 Cl s 35 2.758352 2 C s
64 2.638090 3 Cl s 11 2.603099 1 C px
15 -2.344220 1 C px 109 -2.288040 4 C s
Vector 81 Occ=0.000000D+00 E= 8.530039D-01
MO Center= -3.9D-01, -6.9D-01, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.712964 2 C s 109 -6.535523 4 C s
39 -4.096075 2 C s 14 -3.395922 1 C s
80 -2.942298 3 Cl s 64 2.868438 3 Cl s
105 2.070690 4 C s 42 -1.869589 2 C pz
177 -1.486240 10 H s 40 -1.421009 2 C px
Vector 82 Occ=0.000000D+00 E= 8.851864D-01
MO Center= -9.5D-03, -7.0D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.649283 2 C s 64 -7.550388 3 Cl s
39 7.268986 2 C s 80 3.169256 3 Cl s
63 2.754679 3 Cl s 14 2.234388 1 C s
109 2.229056 4 C s 35 -2.073892 2 C s
78 1.676115 3 Cl py 90 1.676057 3 Cl dxx
Vector 83 Occ=0.000000D+00 E= 9.070955D-01
MO Center= -1.7D-01, -6.0D-01, -6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.281760 3 Cl s 43 -2.803389 2 C s
109 2.360404 4 C s 105 -2.145844 4 C s
110 -1.789635 4 C px 41 -1.695759 2 C py
40 -1.540983 2 C px 106 1.499699 4 C px
10 -1.374697 1 C s 14 1.238508 1 C s
Vector 84 Occ=0.000000D+00 E= 9.301627D-01
MO Center= -1.8D-01, -1.1D+00, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.482680 2 C s 109 -2.719254 4 C s
40 -2.184650 2 C px 106 2.136734 4 C px
80 -1.999635 3 Cl s 14 -1.655514 1 C s
107 1.468370 4 C py 39 1.408446 2 C s
46 1.404607 2 C pz 136 -1.357191 6 H s
Vector 85 Occ=0.000000D+00 E= 9.780144D-01
MO Center= -1.9D-01, -9.2D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.814691 2 C s 10 -4.464031 1 C s
109 -3.336200 4 C s 14 1.770651 1 C s
64 -1.767665 3 Cl s 40 -1.736588 2 C px
11 -1.543098 1 C px 58 -1.170154 2 C dzz
136 -1.141194 6 H s 41 -1.112800 2 C py
Vector 86 Occ=0.000000D+00 E= 1.008125D+00
MO Center= -3.7D-01, -8.7D-01, -4.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.813330 2 C s 109 -2.725422 4 C s
40 -1.998550 2 C px 80 -1.693445 3 Cl s
42 1.659970 2 C pz 46 1.556462 2 C pz
11 -1.298708 1 C px 111 -1.290952 4 C py
176 1.098849 10 H s 41 -1.072866 2 C py
Vector 87 Occ=0.000000D+00 E= 1.041060D+00
MO Center= -2.4D-01, -5.6D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.863587 1 C s 43 -3.471176 2 C s
39 -3.083283 2 C s 64 -2.333126 3 Cl s
6 -2.205217 1 C s 109 2.105625 4 C s
105 2.057509 4 C s 80 1.311695 3 Cl s
27 -1.296357 1 C dyy 29 -1.293767 1 C dzz
Vector 88 Occ=0.000000D+00 E= 1.067054D+00
MO Center= -2.1D-01, -7.5D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.564477 2 C s 64 -5.025320 3 Cl s
42 4.509869 2 C pz 105 -2.990428 4 C s
43 2.648526 2 C s 35 -2.360003 2 C s
107 -1.995803 4 C py 109 -1.943817 4 C s
10 -1.824139 1 C s 176 1.622161 10 H s
Vector 89 Occ=0.000000D+00 E= 1.091308D+00
MO Center= -6.1D-01, -3.7D-01, -5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.690766 2 C s 105 -4.967667 4 C s
14 -4.354756 1 C s 109 -3.354185 4 C s
46 2.232027 2 C pz 80 -1.792356 3 Cl s
42 -1.577792 2 C pz 101 1.574896 4 C s
13 1.441338 1 C pz 176 -1.305817 10 H s
Vector 90 Occ=0.000000D+00 E= 1.124658D+00
MO Center= -5.4D-01, -7.9D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.617314 3 Cl s 109 -3.379745 4 C s
14 3.036825 1 C s 39 -2.979627 2 C s
80 -2.293613 3 Cl s 13 2.116476 1 C pz
46 2.114813 2 C pz 40 -2.093341 2 C px
42 -1.886026 2 C pz 44 1.510138 2 C px
Vector 91 Occ=0.000000D+00 E= 1.153513D+00
MO Center= -3.1D-01, -5.9D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.655046 2 C s 41 4.160693 2 C py
109 -3.884930 4 C s 64 -3.629978 3 Cl s
42 -3.521420 2 C pz 14 -2.986574 1 C s
105 2.784585 4 C s 13 2.346985 1 C pz
12 -1.817902 1 C py 177 -1.574717 10 H s
Vector 92 Occ=0.000000D+00 E= 1.173373D+00
MO Center= -7.1D-01, -5.0D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.191910 4 C s 101 -3.050275 4 C s
41 -2.979084 2 C py 43 -2.978534 2 C s
13 2.899201 1 C pz 119 -2.377629 4 C dxx
12 2.187247 1 C py 124 -1.807733 4 C dzz
156 -1.646327 8 H s 166 1.505480 9 H s
Vector 93 Occ=0.000000D+00 E= 1.190282D+00
MO Center= -9.1D-01, -3.6D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.040271 2 C s 39 8.945622 2 C s
10 -6.763494 1 C s 105 -6.041084 4 C s
14 -4.590947 1 C s 109 -3.902145 4 C s
64 -3.688220 3 Cl s 6 2.878995 1 C s
80 -2.871792 3 Cl s 46 2.717890 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.224796D+00
MO Center= -6.6D-01, -5.9D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.620428 1 C s 105 -4.521968 4 C s
41 -2.175553 2 C py 6 -1.979514 1 C s
12 1.906266 1 C py 29 -1.801435 1 C dzz
101 1.712938 4 C s 11 1.609790 1 C px
109 1.533844 4 C s 157 -1.381376 8 H s
Vector 95 Occ=0.000000D+00 E= 1.250142D+00
MO Center= -3.0D-01, -7.2D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.721649 2 C s 105 -8.915205 4 C s
14 -4.815278 1 C s 101 4.474960 4 C s
10 4.268225 1 C s 109 -3.626269 4 C s
124 3.247847 4 C dzz 119 2.939322 4 C dxx
64 -2.676584 3 Cl s 122 2.504828 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.263864D+00
MO Center= -1.1D-01, -9.6D-01, -3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.322585 4 C s 43 -4.870791 2 C s
14 4.668117 1 C s 107 3.333623 4 C py
39 -2.538751 2 C s 41 1.742023 2 C py
176 1.642767 10 H s 106 -1.551004 4 C px
46 -1.512424 2 C pz 108 -1.464401 4 C pz
Vector 97 Occ=0.000000D+00 E= 1.298136D+00
MO Center= -6.0D-01, -6.4D-01, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.470658 2 C s 10 -7.980268 1 C s
39 6.434247 2 C s 109 -5.389366 4 C s
105 -4.757579 4 C s 14 -4.301123 1 C s
80 -3.204246 3 Cl s 11 -2.763470 1 C px
6 2.444740 1 C s 27 2.371611 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.309229D+00
MO Center= -5.5D-01, -5.6D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.469165 2 C s 109 -9.962861 4 C s
10 -8.135017 1 C s 14 -6.289033 1 C s
39 -5.613808 2 C s 11 -4.109472 1 C px
40 -3.741879 2 C px 105 3.724922 4 C s
35 3.246834 2 C s 110 2.928924 4 C px
Vector 99 Occ=0.000000D+00 E= 1.323203D+00
MO Center= -5.5D-01, -7.1D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.692494 4 C s 39 -6.701640 2 C s
109 -4.870336 4 C s 41 4.321128 2 C py
107 2.278199 4 C py 45 -2.210157 2 C py
106 -2.207194 4 C px 64 -2.032462 3 Cl s
80 1.954685 3 Cl s 137 1.842073 6 H s
Vector 100 Occ=0.000000D+00 E= 1.355468D+00
MO Center= -6.8D-01, -4.4D-01, -5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.298103 2 C s 40 -5.273133 2 C px
6 -2.737183 1 C s 24 -2.597804 1 C dxx
58 -2.272161 2 C dzz 44 2.236508 2 C px
27 -1.844557 1 C dyy 176 1.763450 10 H s
14 1.741840 1 C s 35 -1.706722 2 C s
Vector 101 Occ=0.000000D+00 E= 1.381947D+00
MO Center= -6.1D-01, -4.2D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.905644 2 C s 43 -6.998466 2 C s
119 -3.164879 4 C dxx 10 2.686454 1 C s
6 -2.625415 1 C s 136 2.578047 6 H s
24 -2.505429 1 C dxx 27 -2.459819 1 C dyy
146 2.431217 7 H s 101 -2.156358 4 C s
Vector 102 Occ=0.000000D+00 E= 1.404426D+00
MO Center= -5.3D-01, -5.5D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.661229 2 C s 35 -2.055325 2 C s
53 -1.970629 2 C dxx 106 1.853096 4 C px
11 1.795370 1 C px 40 -1.570664 2 C px
123 -1.573672 4 C dyz 44 -1.483179 2 C px
55 1.465412 2 C dxz 127 1.450616 5 H s
Vector 103 Occ=0.000000D+00 E= 1.434748D+00
MO Center= -4.7D-01, -9.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.014995 1 C s 39 -5.592330 2 C s
101 -2.751984 4 C s 109 -2.595990 4 C s
56 2.400071 2 C dyy 35 2.352182 2 C s
122 -2.328043 4 C dyy 41 -2.260174 2 C py
40 2.224623 2 C px 120 1.960339 4 C dxy
Vector 104 Occ=0.000000D+00 E= 1.453039D+00
MO Center= -1.1D-01, -6.6D-01, -6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.248452 2 C s 105 -3.283736 4 C s
43 2.768904 2 C s 57 2.159778 2 C dyz
56 -2.118021 2 C dyy 35 -2.078639 2 C s
177 -1.956986 10 H s 122 1.870742 4 C dyy
120 -1.661708 4 C dxy 40 -1.480267 2 C px
Vector 105 Occ=0.000000D+00 E= 1.476553D+00
MO Center= -7.7D-01, -3.3D-01, -7.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.098472 2 C s 10 -7.723374 1 C s
39 5.555731 2 C s 109 -5.350017 4 C s
14 -4.302896 1 C s 29 4.233937 1 C dzz
6 3.626623 1 C s 80 -3.090679 3 Cl s
177 -2.883771 10 H s 24 2.690949 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.489691D+00
MO Center= -8.1D-01, -6.8D-01, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.679045 1 C s 39 -4.432522 2 C s
156 -3.110094 8 H s 43 -2.681860 2 C s
13 2.548798 1 C pz 157 -2.435661 8 H s
105 2.382993 4 C s 146 2.381191 7 H s
137 2.003083 6 H s 12 -1.959437 1 C py
Vector 107 Occ=0.000000D+00 E= 1.515593D+00
MO Center= -2.4D-01, -7.4D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.295650 2 C s 10 10.287359 1 C s
43 9.194535 2 C s 35 4.920482 2 C s
6 -4.844360 1 C s 14 -4.208547 1 C s
58 4.016479 2 C dzz 56 3.543876 2 C dyy
29 -3.408772 1 C dzz 27 -3.269837 1 C dyy
Vector 108 Occ=0.000000D+00 E= 1.520601D+00
MO Center= -6.0D-01, -8.8D-01, -3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.791328 1 C s 105 5.000616 4 C s
10 -4.595148 1 C s 39 -4.203298 2 C s
166 -3.812067 9 H s 43 -3.713713 2 C s
6 2.461085 1 C s 28 2.372949 1 C dyz
27 2.213532 1 C dyy 12 -2.028389 1 C py
Vector 109 Occ=0.000000D+00 E= 1.540224D+00
MO Center= -3.1D-01, -8.0D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.794884 2 C s 10 4.446544 1 C s
109 3.654799 4 C s 39 -3.300901 2 C s
166 2.654278 9 H s 26 -2.213605 1 C dxz
25 -2.148688 1 C dxy 126 -2.083179 5 H s
107 -1.940679 4 C py 12 1.738652 1 C py
Vector 110 Occ=0.000000D+00 E= 1.563965D+00
MO Center= 2.7D-01, -8.8D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.506644 4 C s 109 -6.854645 4 C s
43 5.966480 2 C s 10 4.709502 1 C s
122 -4.430313 4 C dyy 35 2.726761 2 C s
126 2.597870 5 H s 6 -2.519018 1 C s
53 2.384529 2 C dxx 101 -2.357479 4 C s
Vector 111 Occ=0.000000D+00 E= 1.603385D+00
MO Center= -5.3D-01, -4.9D-01, -3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.658627 2 C s 109 -5.973143 4 C s
105 -5.174494 4 C s 80 -3.999467 3 Cl s
14 -3.827821 1 C s 176 -3.375974 10 H s
177 -2.877446 10 H s 57 -2.583444 2 C dyz
35 2.482859 2 C s 55 -2.279431 2 C dxz
Vector 112 Occ=0.000000D+00 E= 1.615706D+00
MO Center= -6.0D-01, -6.7D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.118468 2 C s 43 -10.329286 2 C s
10 -7.878253 1 C s 109 5.862448 4 C s
35 -3.684518 2 C s 58 -3.536606 2 C dzz
56 -3.380879 2 C dyy 53 -2.667298 2 C dxx
105 -2.621891 4 C s 157 2.148269 8 H s
Vector 113 Occ=0.000000D+00 E= 1.639561D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.492935 2 C s 14 9.438707 1 C s
43 -7.889946 2 C s 105 -5.899000 4 C s
35 -4.484221 2 C s 58 -3.756918 2 C dzz
55 3.305675 2 C dxz 176 3.273085 10 H s
56 -2.758137 2 C dyy 109 2.663302 4 C s
Vector 114 Occ=0.000000D+00 E= 1.700554D+00
MO Center= -7.5D-01, -8.7D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.840256 2 C s 10 -5.745031 1 C s
14 5.723396 1 C s 6 5.555533 1 C s
27 4.312556 1 C dyy 146 -3.997777 7 H s
136 3.802591 6 H s 119 -3.136375 4 C dxx
29 3.086559 1 C dzz 64 -3.073835 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.783757D+00
MO Center= -4.8D-02, -7.4D-01, -3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.567715 5 H s 101 4.377208 4 C s
119 3.616748 4 C dxx 136 -3.604676 6 H s
64 -3.502758 3 Cl s 53 -3.341617 2 C dxx
122 3.291934 4 C dyy 120 3.256798 4 C dxy
39 3.232604 2 C s 14 2.350409 1 C s
Vector 116 Occ=0.000000D+00 E= 1.804422D+00
MO Center= 5.3D-01, 9.2D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.523251 3 Cl s 80 -6.146437 3 Cl s
39 -5.643288 2 C s 95 -4.978936 3 Cl dzz
90 -4.872274 3 Cl dxx 93 -4.876034 3 Cl dyy
109 2.374757 4 C s 35 2.311807 2 C s
45 1.808742 2 C py 63 -1.812248 3 Cl s
Vector 117 Occ=0.000000D+00 E= 2.355882D+00
MO Center= 4.1D-01, 8.9D-01, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.990822 2 C s 14 1.938785 1 C s
74 1.929985 3 Cl px 71 -1.731861 3 Cl px
10 -1.372702 1 C s 77 -1.146788 3 Cl px
109 -1.131926 4 C s 44 0.766494 2 C px
75 -0.756672 3 Cl py 35 -0.685956 2 C s
Vector 118 Occ=0.000000D+00 E= 2.369850D+00
MO Center= 5.8D-01, 1.0D+00, 5.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.891223 2 C s 109 -2.140910 4 C s
76 1.753855 3 Cl pz 39 -1.658661 2 C s
73 -1.574628 3 Cl pz 75 -1.296403 3 Cl py
72 1.150952 3 Cl py 14 -1.133230 1 C s
79 -1.072814 3 Cl pz 80 -1.010824 3 Cl s
Vector 119 Occ=0.000000D+00 E= 2.450350D+00
MO Center= 4.8D-01, 8.6D-01, 4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.010660 2 C s 39 2.987700 2 C s
14 -2.305545 1 C s 10 -1.939298 1 C s
109 -1.470858 4 C s 105 -1.367217 4 C s
46 1.058061 2 C pz 85 0.936460 3 Cl dxy
6 0.739372 1 C s 84 -0.668100 3 Cl dxx
Vector 120 Occ=0.000000D+00 E= 2.478528D+00
MO Center= 5.3D-01, 8.8D-01, 4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.782231 2 C s 105 -2.293856 4 C s
80 -1.832346 3 Cl s 10 1.338267 1 C s
41 -1.167658 2 C py 109 -1.112915 4 C s
46 0.930386 2 C pz 86 -0.902407 3 Cl dxz
88 0.875840 3 Cl dyz 39 0.748583 2 C s
Vector 121 Occ=0.000000D+00 E= 2.506254D+00
MO Center= 5.1D-01, 8.4D-01, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.815714 1 C s 75 1.579766 3 Cl py
42 1.546596 2 C pz 80 1.322623 3 Cl s
43 -1.243991 2 C s 72 -1.147931 3 Cl py
76 1.095710 3 Cl pz 86 -1.051193 3 Cl dxz
45 -0.948485 2 C py 109 -0.881181 4 C s
Vector 122 Occ=0.000000D+00 E= 2.541854D+00
MO Center= 6.4D-02, 6.6D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.926238 2 C s 43 1.724041 2 C s
10 -1.466385 1 C s 40 -1.395835 2 C px
156 1.324884 8 H s 80 -1.216021 3 Cl s
85 1.005641 3 Cl dxy 86 0.867200 3 Cl dxz
166 -0.858120 9 H s 91 -0.839221 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.591090D+00
MO Center= 5.2D-01, 7.3D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.203842 2 C s 105 -1.451140 4 C s
64 -1.313669 3 Cl s 41 -1.127073 2 C py
95 1.115696 3 Cl dzz 110 0.996477 4 C px
44 -0.974982 2 C px 42 0.954542 2 C pz
56 -0.792730 2 C dyy 89 -0.794437 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.667848D+00
MO Center= -1.1D+00, -9.3D-02, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.292943 2 C s 39 -2.917281 2 C s
14 -2.807219 1 C s 109 -2.784020 4 C s
146 -2.765698 7 H s 176 2.437102 10 H s
13 -2.030681 1 C pz 166 -1.927721 9 H s
156 1.871170 8 H s 6 1.536551 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739365D+00
MO Center= 3.0D-01, -5.8D-02, 7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.585072 3 Cl s 43 5.542439 2 C s
109 -4.379093 4 C s 39 3.079441 2 C s
126 -2.383461 5 H s 41 1.885753 2 C py
136 -1.796265 6 H s 14 -1.755847 1 C s
101 1.734491 4 C s 63 1.364067 3 Cl s
Vector 126 Occ=0.000000D+00 E= 2.754014D+00
MO Center= -3.2D-01, -3.7D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.029591 6 H s 109 2.950535 4 C s
166 -2.627069 9 H s 39 2.021056 2 C s
12 -1.417670 1 C py 101 -1.307936 4 C s
146 1.284917 7 H s 42 1.259612 2 C pz
119 -1.228925 4 C dxx 64 -1.154474 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.814787D+00
MO Center= -2.5D-01, -6.5D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.310294 3 Cl s 126 -3.047897 5 H s
43 -2.477525 2 C s 146 2.012171 7 H s
101 1.763908 4 C s 12 -1.539583 1 C py
136 -1.448683 6 H s 10 -1.287602 1 C s
166 -1.245523 9 H s 14 1.174165 1 C s
Vector 128 Occ=0.000000D+00 E= 2.865541D+00
MO Center= 3.1D-01, -9.7D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.042266 2 C s 176 2.929932 10 H s
136 -2.688467 6 H s 106 1.724025 4 C px
156 -1.402120 8 H s 101 1.389555 4 C s
64 1.259860 3 Cl s 104 1.163392 4 C pz
41 -1.122302 2 C py 105 -1.106756 4 C s
Vector 129 Occ=0.000000D+00 E= 2.905248D+00
MO Center= 2.9D-01, -1.2D+00, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.298418 5 H s 39 2.695206 2 C s
136 -2.479467 6 H s 106 2.355799 4 C px
146 1.914520 7 H s 110 -1.632334 4 C px
43 -1.536448 2 C s 176 -1.373851 10 H s
138 1.339611 6 H s 102 1.324254 4 C px
Vector 130 Occ=0.000000D+00 E= 2.962394D+00
MO Center= -6.8D-01, -6.3D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.962975 1 C s 43 -4.991775 2 C s
166 3.027073 9 H s 10 -2.456495 1 C s
126 2.346619 5 H s 156 1.938201 8 H s
136 1.925422 6 H s 101 -1.897490 4 C s
109 1.805112 4 C s 122 -1.548399 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.990996D+00
MO Center= -8.0D-02, -6.3D-01, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.571299 10 H s 156 -2.300673 8 H s
43 2.137863 2 C s 35 -1.529958 2 C s
42 1.301157 2 C pz 14 -1.239178 1 C s
178 -1.170577 10 H s 184 1.150049 10 H pz
40 -1.139784 2 C px 53 -1.137335 2 C dxx
Vector 132 Occ=0.000000D+00 E= 3.041377D+00
MO Center= -4.9D-01, -6.3D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.069597 1 C s 156 -2.787834 8 H s
166 -1.870808 9 H s 146 -1.093144 7 H s
136 1.013428 6 H s 105 -0.998442 4 C s
164 0.999331 8 H pz 6 0.985496 1 C s
126 0.926032 5 H s 122 -0.906088 4 C dyy
Vector 133 Occ=0.000000D+00 E= 3.162196D+00
MO Center= -6.0D-01, -5.6D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.534784 7 H s 10 -1.923159 1 C s
136 1.601920 6 H s 12 -1.185553 1 C py
43 1.060480 2 C s 80 -0.906435 3 Cl s
105 -0.888046 4 C s 25 0.830443 1 C dxy
126 0.758431 5 H s 101 -0.750167 4 C s
Vector 134 Occ=0.000000D+00 E= 3.208016D+00
MO Center= -1.3D+00, -5.1D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.809574 2 C s 156 1.858646 8 H s
166 -1.798536 9 H s 109 -1.459364 4 C s
13 -1.362912 1 C pz 26 1.123031 1 C dxz
80 -1.011805 3 Cl s 39 -0.973548 2 C s
28 0.951148 1 C dyz 17 0.944550 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.244413D+00
MO Center= -5.6D-01, -4.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.692184 5 H s 166 1.617082 9 H s
109 -1.484579 4 C s 10 -1.226541 1 C s
103 1.052259 4 C py 25 -0.931181 1 C dxy
176 -0.933142 10 H s 122 -0.874360 4 C dyy
54 0.851943 2 C dxy 19 0.784056 1 C dxy
Vector 136 Occ=0.000000D+00 E= 3.278600D+00
MO Center= -1.4D-02, -1.1D+00, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.330459 2 C s 109 -1.962077 4 C s
64 -1.135118 3 Cl s 115 -1.039512 4 C dxz
26 -0.818904 1 C dxz 42 0.762648 2 C pz
80 -0.758908 3 Cl s 156 -0.732069 8 H s
117 -0.721953 4 C dyz 121 0.691596 4 C dxz
Vector 137 Occ=0.000000D+00 E= 3.351469D+00
MO Center= 1.3D-01, -1.3D+00, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.173134 2 C s 10 -3.139244 1 C s
109 -2.769109 4 C s 14 -2.304651 1 C s
120 1.778492 4 C dxy 40 -1.618929 2 C px
41 -1.257322 2 C py 127 1.177965 5 H s
39 1.083709 2 C s 110 1.083501 4 C px
Vector 138 Occ=0.000000D+00 E= 3.424361D+00
MO Center= 2.0D-01, -1.0D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.449692 2 C s 42 -2.279958 2 C pz
39 -2.217877 2 C s 176 -2.079611 10 H s
35 1.667081 2 C s 53 1.288039 2 C dxx
64 1.293763 3 Cl s 38 -1.272655 2 C pz
177 -1.212957 10 H s 156 1.161131 8 H s
Vector 139 Occ=0.000000D+00 E= 3.428398D+00
MO Center= -2.6D-01, -8.9D-01, -2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.455628 1 C s 43 -1.858514 2 C s
109 1.836625 4 C s 11 1.710621 1 C px
40 1.643331 2 C px 39 -1.321737 2 C s
136 1.166196 6 H s 24 1.035987 1 C dxx
156 -0.917485 8 H s 44 -0.886359 2 C px
Vector 140 Occ=0.000000D+00 E= 3.443123D+00
MO Center= -5.0D-02, -5.3D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.009585 2 C s 105 -2.953056 4 C s
176 2.414431 10 H s 57 2.220485 2 C dyz
101 1.933336 4 C s 42 1.853222 2 C pz
10 -1.769522 1 C s 38 1.735153 2 C pz
35 -1.480441 2 C s 58 -1.347889 2 C dzz
Vector 141 Occ=0.000000D+00 E= 3.488178D+00
MO Center= -7.2D-01, -5.5D-01, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.195256 1 C s 105 -2.868142 4 C s
6 -2.734874 1 C s 109 2.736250 4 C s
43 -2.694211 2 C s 11 2.390273 1 C px
146 2.289939 7 H s 27 -2.181855 1 C dyy
29 -1.711476 1 C dzz 120 1.715474 4 C dxy
Vector 142 Occ=0.000000D+00 E= 3.497883D+00
MO Center= -4.1D-01, -7.4D-01, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.594040 2 C s 105 -2.581690 4 C s
40 -2.022622 2 C px 41 -1.895312 2 C py
10 -1.632854 1 C s 14 1.542544 1 C s
43 -1.426884 2 C s 11 -1.400968 1 C px
6 -1.236581 1 C s 42 1.182276 2 C pz
Vector 143 Occ=0.000000D+00 E= 3.521680D+00
MO Center= -7.9D-01, -6.0D-01, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.404437 2 C s 105 -2.075850 4 C s
10 2.036446 1 C s 40 1.661143 2 C px
14 -1.553731 1 C s 41 -1.396132 2 C py
11 1.380057 1 C px 176 1.320781 10 H s
55 1.291322 2 C dxz 26 1.215723 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.554035D+00
MO Center= -6.5D-01, -5.6D-01, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.395237 2 C s 10 -2.133529 1 C s
166 1.847366 9 H s 41 -1.645456 2 C py
9 1.530361 1 C pz 12 1.336704 1 C py
43 -1.203365 2 C s 11 -1.017367 1 C px
13 1.003078 1 C pz 105 -0.983623 4 C s
Vector 145 Occ=0.000000D+00 E= 3.565347D+00
MO Center= -8.7D-01, -4.2D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.869936 2 C s 109 -3.215454 4 C s
42 -2.122968 2 C pz 40 -1.937039 2 C px
13 1.885434 1 C pz 176 -1.566179 10 H s
26 1.500911 1 C dxz 156 -1.334552 8 H s
46 1.323128 2 C pz 136 -1.230642 6 H s
Vector 146 Occ=0.000000D+00 E= 3.614398D+00
MO Center= -6.2D-02, -5.5D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.614271 2 C s 14 -2.417314 1 C s
6 2.120754 1 C s 55 1.903625 2 C dxz
166 -1.616412 9 H s 176 -1.600722 10 H s
146 -1.578621 7 H s 39 1.477314 2 C s
27 1.420699 1 C dyy 49 -1.378702 2 C dxz
Vector 147 Occ=0.000000D+00 E= 3.621282D+00
MO Center= -1.3D-01, -5.8D-01, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.150981 1 C s 54 -1.841554 2 C dxy
6 -1.636671 1 C s 43 -1.580088 2 C s
146 1.568286 7 H s 176 1.569364 10 H s
39 -1.359549 2 C s 55 1.223558 2 C dxz
126 -1.192275 5 H s 102 -1.166849 4 C px
Vector 148 Occ=0.000000D+00 E= 3.672602D+00
MO Center= -1.1D+00, -3.5D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.765520 8 H s 9 -2.560548 1 C pz
43 -2.214585 2 C s 146 -2.136245 7 H s
109 1.732205 4 C s 8 1.707645 1 C py
164 -1.672225 8 H pz 29 -1.642951 1 C dzz
13 -1.593162 1 C pz 26 1.515776 1 C dxz
Vector 149 Occ=0.000000D+00 E= 3.676591D+00
MO Center= -1.2D-01, -6.3D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.522847 2 C s 105 -3.155776 4 C s
54 -2.672024 2 C dxy 107 -2.170625 4 C py
41 -1.899874 2 C py 122 -1.702942 4 C dyy
156 -1.548712 8 H s 109 1.526510 4 C s
40 1.447855 2 C px 101 -1.385307 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711845D+00
MO Center= -8.3D-01, -4.8D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.838195 9 H s 28 -2.787097 1 C dyz
43 2.791540 2 C s 8 2.174913 1 C py
12 1.869647 1 C py 57 1.767608 2 C dyz
126 1.623224 5 H s 146 -1.588404 7 H s
9 1.440850 1 C pz 103 1.392384 4 C py
Vector 151 Occ=0.000000D+00 E= 3.811673D+00
MO Center= -3.8D-01, -6.7D-01, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.006644 2 C s 126 -3.005748 5 H s
120 2.785362 4 C dxy 146 -2.552552 7 H s
176 -2.359875 10 H s 14 -2.333536 1 C s
101 2.208702 4 C s 55 -2.142062 2 C dxz
122 2.032584 4 C dyy 109 -1.969813 4 C s
Vector 152 Occ=0.000000D+00 E= 3.825758D+00
MO Center= -1.6D+00, -4.8D-01, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.390410 5 H s 39 0.932526 2 C s
120 -0.893100 4 C dxy 176 0.887571 10 H s
122 -0.814793 4 C dyy 58 -0.716175 2 C dzz
101 -0.717941 4 C s 42 0.686111 2 C pz
102 0.684730 4 C px 160 0.664833 8 H py
Vector 153 Occ=0.000000D+00 E= 3.858278D+00
MO Center= -1.9D-02, -1.1D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.265456 2 C s 136 -4.573098 6 H s
109 -4.396624 4 C s 119 3.588355 4 C dxx
39 -3.316658 2 C s 101 2.505731 4 C s
58 2.482266 2 C dzz 35 2.358681 2 C s
102 2.277479 4 C px 176 -2.241680 10 H s
Vector 154 Occ=0.000000D+00 E= 3.945247D+00
MO Center= -1.0D+00, -6.1D-01, -7.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.090648 2 C s 14 -4.162064 1 C s
39 1.719895 2 C s 105 -1.715567 4 C s
109 -1.479116 4 C s 15 -0.941927 1 C px
11 0.892091 1 C px 176 -0.846855 10 H s
7 0.803982 1 C px 177 -0.776848 10 H s
Vector 155 Occ=0.000000D+00 E= 3.953229D+00
MO Center= -2.2D-01, -1.2D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.726319 4 C s 10 1.666184 1 C s
43 -1.316380 2 C s 39 -1.119912 2 C s
40 1.122096 2 C px 11 0.889000 1 C px
110 -0.818064 4 C px 127 -0.789335 5 H s
106 -0.754350 4 C px 176 -0.749682 10 H s
Vector 156 Occ=0.000000D+00 E= 3.986988D+00
MO Center= 2.4D-01, -1.8D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.425461 2 C s 109 -1.410504 4 C s
131 -0.921567 5 H pz 10 -0.907569 1 C s
11 -0.891537 1 C px 105 0.887083 4 C s
134 0.739759 5 H pz 40 -0.714312 2 C px
108 -0.674538 4 C pz 14 0.663272 1 C s
Vector 157 Occ=0.000000D+00 E= 4.022641D+00
MO Center= 8.4D-01, -1.7D+00, -2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.050130 2 C s 109 -1.684654 4 C s
80 -1.627820 3 Cl s 115 0.872201 4 C dxz
141 -0.840121 6 H pz 121 -0.773706 4 C dxz
144 0.749707 6 H pz 14 0.722254 1 C s
64 0.558397 3 Cl s 46 0.555279 2 C pz
Vector 158 Occ=0.000000D+00 E= 4.041020D+00
MO Center= -9.4D-01, -5.6D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.367396 2 C s 14 3.077803 1 C s
105 2.004845 4 C s 39 -1.701382 2 C s
146 -1.046105 7 H s 11 -0.990272 1 C px
80 0.984000 3 Cl s 35 0.879123 2 C s
7 -0.827263 1 C px 101 -0.764924 4 C s
Vector 159 Occ=0.000000D+00 E= 4.063888D+00
MO Center= -1.0D+00, -4.8D-01, -4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.293086 4 C s 43 -1.156003 2 C s
64 1.001818 3 Cl s 120 -0.974049 4 C dxy
46 -0.928639 2 C pz 126 0.916527 5 H s
42 -0.857363 2 C pz 146 0.795494 7 H s
137 -0.683662 6 H s 54 -0.671584 2 C dxy
Vector 160 Occ=0.000000D+00 E= 4.104096D+00
MO Center= -3.1D-01, -4.8D-01, -4.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.312007 2 C s 14 2.430302 1 C s
43 -2.231493 2 C s 105 -2.228575 4 C s
41 -1.780840 2 C py 35 -1.185343 2 C s
176 1.059462 10 H s 58 -0.973618 2 C dzz
136 0.975637 6 H s 107 -0.902412 4 C py
Vector 161 Occ=0.000000D+00 E= 4.118065D+00
MO Center= -2.6D-01, -4.8D-01, -7.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -1.157586 6 H s 43 1.091688 2 C s
107 -1.063529 4 C py 119 1.066259 4 C dxx
42 1.000299 2 C pz 40 0.979616 2 C px
166 0.874935 9 H s 64 -0.818978 3 Cl s
102 0.803002 4 C px 146 0.771751 7 H s
Vector 162 Occ=0.000000D+00 E= 4.128739D+00
MO Center= -1.5D+00, -2.0D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.399387 1 C pz 43 0.985429 2 C s
10 0.829760 1 C s 157 -0.828397 8 H s
154 -0.808520 7 H pz 151 0.782660 7 H pz
174 -0.631113 9 H pz 171 0.585795 9 H pz
105 -0.562880 4 C s 40 0.557867 2 C px
Vector 163 Occ=0.000000D+00 E= 4.143157D+00
MO Center= -1.6D-01, -5.4D-01, -7.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.707565 2 C py 40 -0.867747 2 C px
10 -0.840563 1 C s 101 0.779413 4 C s
176 -0.778018 10 H s 14 0.733410 1 C s
42 -0.724146 2 C pz 182 0.680449 10 H px
183 -0.656472 10 H py 126 -0.640315 5 H s
Vector 164 Occ=0.000000D+00 E= 4.212846D+00
MO Center= -5.2D-01, -9.3D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.929691 2 C s 14 -1.455928 1 C s
10 -1.167811 1 C s 12 1.123505 1 C py
105 -1.088628 4 C s 106 1.080247 4 C px
40 -1.019281 2 C px 107 -0.987502 4 C py
41 -0.903776 2 C py 35 -0.746889 2 C s
Vector 165 Occ=0.000000D+00 E= 4.260524D+00
MO Center= -6.0D-01, -8.3D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.812817 2 C s 43 4.967477 2 C s
105 -3.971910 4 C s 80 -2.216256 3 Cl s
10 -1.813216 1 C s 126 1.500654 5 H s
109 -1.488626 4 C s 11 -1.370066 1 C px
136 1.265876 6 H s 103 1.247338 4 C py
Vector 166 Occ=0.000000D+00 E= 4.305645D+00
MO Center= -1.4D+00, -6.4D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.790342 1 C s 14 2.111626 1 C s
43 1.524216 2 C s 109 -1.417992 4 C s
136 1.343144 6 H s 64 -1.330091 3 Cl s
156 -1.266723 8 H s 119 -1.176043 4 C dxx
166 -1.081404 9 H s 11 1.063239 1 C px
Vector 167 Occ=0.000000D+00 E= 4.569135D+00
MO Center= -1.2D-01, -6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.232765 3 Cl s 63 2.704591 3 Cl s
14 2.384778 1 C s 80 -2.060316 3 Cl s
105 1.875658 4 C s 93 -1.712908 3 Cl dyy
95 -1.659108 3 Cl dzz 90 -1.634710 3 Cl dxx
43 1.577797 2 C s 126 -1.546924 5 H s
Vector 168 Occ=0.000000D+00 E= 4.594546D+00
MO Center= 4.2D-01, 7.5D-01, 3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.450182 3 Cl s 63 6.405085 3 Cl s
90 -4.054349 3 Cl dxx 95 -4.008986 3 Cl dzz
93 -3.970962 3 Cl dyy 62 -3.458390 3 Cl s
87 -3.030494 3 Cl dyy 89 -3.020765 3 Cl dzz
84 -3.003921 3 Cl dxx 109 2.964909 4 C s
Vector 169 Occ=0.000000D+00 E= 4.834432D+00
MO Center= -2.3D-01, -9.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.564364 2 C px 7 1.331704 1 C px
40 1.130510 2 C px 105 -0.988233 4 C s
103 -0.983264 4 C py 6 0.976784 1 C s
24 0.939049 1 C dxx 53 -0.702160 2 C dxx
37 -0.684342 2 C py 114 0.660170 4 C dxy
Vector 170 Occ=0.000000D+00 E= 4.926110D+00
MO Center= 2.0D-02, -6.6D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.921521 2 C s 14 -2.310411 1 C s
109 -1.745696 4 C s 101 -1.333488 4 C s
119 -1.154292 4 C dxx 37 -1.047751 2 C py
56 1.026085 2 C dyy 103 -1.005294 4 C py
122 -1.003307 4 C dyy 177 -0.981162 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998565D+00
MO Center= 4.9D-01, -1.6D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.197033 4 C px 110 -1.190274 4 C px
137 1.146903 6 H s 127 -0.991925 5 H s
139 0.922597 6 H px 64 0.842355 3 Cl s
44 0.710441 2 C px 126 0.697716 5 H s
80 -0.638858 3 Cl s 45 0.631774 2 C py
Vector 172 Occ=0.000000D+00 E= 5.022347D+00
MO Center= -1.4D+00, -7.6D-01, -5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.864407 2 C s 166 -1.181593 9 H s
8 -1.082711 1 C py 14 -1.068815 1 C s
22 1.051433 1 C dyz 9 -1.015584 1 C pz
80 -0.824227 3 Cl s 54 -0.692851 2 C dxy
39 -0.684648 2 C s 146 0.687975 7 H s
Vector 173 Occ=0.000000D+00 E= 5.046558D+00
MO Center= -1.7D+00, -3.9D-02, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.094840 2 C s 109 -2.571762 4 C s
39 -1.448294 2 C s 8 1.136949 1 C py
14 -1.126692 1 C s 146 -1.113652 7 H s
9 -1.107357 1 C pz 55 -0.891375 2 C dxz
156 0.876346 8 H s 150 0.822808 7 H py
Vector 174 Occ=0.000000D+00 E= 8.725150D+00
MO Center= 2.4D-01, -8.7D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.218337 2 C s 43 -6.223220 2 C s
101 4.974743 4 C s 35 4.257335 2 C s
105 3.427566 4 C s 14 2.879360 1 C s
50 -2.417716 2 C dyy 47 -2.391047 2 C dxx
52 -2.396385 2 C dzz 56 -2.350863 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.794141D+00
MO Center= -9.4D-01, -5.1D-01, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.656113 1 C s 6 5.520146 1 C s
39 3.809185 2 C s 105 -3.730762 4 C s
18 -2.632500 1 C dxx 21 -2.625803 1 C dyy
23 -2.633437 1 C dzz 35 2.529344 2 C s
101 -2.449521 4 C s 27 -2.103917 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.836101D+00
MO Center= -3.4D-01, -7.6D-01, -3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.860103 2 C s 10 5.530140 1 C s
105 5.120291 4 C s 101 3.803002 4 C s
6 3.472128 1 C s 35 -3.016639 2 C s
113 -1.948831 4 C dxx 118 -1.947804 4 C dzz
116 -1.909835 4 C dyy 21 -1.891180 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440940D+01
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.977736 3 Cl s 63 4.805585 3 Cl s
61 -3.153971 3 Cl s 84 -2.575068 3 Cl dxx
87 -2.578659 3 Cl dyy 89 -2.576302 3 Cl dzz
90 -1.993027 3 Cl dxx 95 -1.988330 3 Cl dzz
93 -1.976316 3 Cl dyy 62 1.375793 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613697D+01
MO Center= 5.9D-01, 1.0D+00, 5.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.869892 3 Cl pz 67 2.845403 3 Cl pz
73 -2.045860 3 Cl pz 43 1.680966 2 C s
69 -1.547907 3 Cl py 66 -1.534552 3 Cl py
68 -1.151637 3 Cl px 65 -1.141739 3 Cl px
76 1.122182 3 Cl pz 72 1.101337 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.617230D+01
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.970634 3 Cl px 65 2.946024 3 Cl px
71 -2.120086 3 Cl px 69 -1.758571 3 Cl py
66 -1.744105 3 Cl py 72 1.256941 3 Cl py
74 1.163602 3 Cl px 75 -0.699077 3 Cl py
109 -0.658155 4 C s 77 -0.557459 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.728822D+01
MO Center= 5.8D-01, 1.0D+00, 5.4D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.628623 3 Cl py 69 2.623240 3 Cl py
72 -2.050640 3 Cl py 39 1.988356 2 C s
67 1.977679 3 Cl pz 70 1.973395 3 Cl pz
43 -1.671161 2 C s 73 -1.545744 3 Cl pz
75 1.518630 3 Cl py 65 1.393066 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469969D+01
MO Center= 4.9D-01, -1.4D+00, -1.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.120336 4 C s 43 -5.826799 2 C s
101 5.717127 4 C s 97 -4.186864 4 C s
39 3.701280 2 C s 14 3.110663 1 C s
118 -2.552095 4 C dzz 116 -2.530970 4 C dyy
113 -2.510044 4 C dxx 124 -2.490921 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.500182D+01
MO Center= -1.3D+00, -3.1D-01, -4.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.601365 1 C s 6 5.521854 1 C s
2 -4.170415 1 C s 39 3.883979 2 C s
43 -2.625284 2 C s 18 -2.553041 1 C dxx
24 -2.564915 1 C dxx 21 -2.523050 1 C dyy
23 -2.528478 1 C dzz 27 -2.447558 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.536870D+01
MO Center= -2.0D-01, -4.3D-01, -4.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.365361 2 C s 10 -5.501787 1 C s
105 -4.443923 4 C s 35 4.147922 2 C s
31 -3.954456 2 C s 56 -2.955758 2 C dyy
58 -2.959013 2 C dzz 53 -2.930002 2 C dxx
52 -2.437268 2 C dzz 50 -2.410658 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214121D+02
MO Center= 5.9D-01, 1.0D+00, 5.6D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978656 3 Cl s 61 -1.764208 3 Cl s
59 -1.555367 3 Cl s 64 1.144328 3 Cl s
63 1.091470 3 Cl s 62 0.779581 3 Cl s
84 -0.618330 3 Cl dxx 87 -0.619059 3 Cl dyy
89 -0.618539 3 Cl dzz 90 -0.452727 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.952 0.955 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.996 0.990 0.991 0.992 0.997 0.991 0.990 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.904 0.990 0.982 0.973 0.968 0.960 0.924 0.925 0.986 0.928
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 35 36 38 37 39 40 39
overlap 0.809 0.898 0.739 0.653 0.953 0.783 0.923 0.663 0.952 0.678
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.763 0.923 0.946 0.966 0.991 0.976 0.988 0.988 0.991 0.964
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.955 0.955 0.995 0.998 0.899 0.901 0.983 0.985 0.993 0.982
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 66 68 69 70
overlap 0.930 0.982 0.919 0.925 0.950 0.685 0.692 0.956 0.888 0.879
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 74 75 76 77 78 79 80
overlap 0.927 0.892 0.970 0.976 0.973 0.980 0.988 0.987 0.996 0.997
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.987 0.989 0.990 0.990 0.992 0.989 0.993 0.979 0.989 0.989
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.984 0.995 0.998 0.996 0.984 0.986 0.997 0.991 0.992 0.992
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.992 0.997 0.997 0.991 0.970 0.966 0.768 0.746 0.930 0.945
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.944 0.959 0.999 0.997 0.997 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.999 1.000 1.000 0.996 0.977 0.979 0.903 0.874 0.960 0.960
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 136 135 137 138 139 140
overlap 0.944 0.997 0.975 0.870 0.833 0.958 0.942 0.831 0.852 0.774
alpha 141 142 143 144 145 146 147 148 149 150
beta 142 141 143 144 145 146 147 149 148 150
overlap 0.617 0.780 0.955 0.926 0.970 0.965 0.977 0.942 0.960 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 155 154 156 157 158 159 160
overlap 0.991 0.987 0.992 0.810 0.767 0.897 0.951 0.985 0.982 0.911
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.920 0.995 0.985 0.938 0.954 0.996 0.967 0.979 0.962 0.806
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.802 0.957 1.000 0.928 0.902 0.920 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7554 (Exact = 0.7500)
center of mass
--------------
x = 0.10447725 y = 0.13840687 z = 0.09089506
moments of inertia (a.u.)
------------------
362.575264124839 -54.994294919653 -80.805576458683
-54.994294919653 286.955699399329 -92.451107083728
-80.805576458683 -92.451107083728 493.750606356884
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.366281 -0.596488 0.393972 -0.163764
1 0 1 0 -0.643525 1.147986 -1.505146 -0.286365
1 0 0 1 -0.527163 -0.352535 -0.500377 0.325749
2 2 0 0 -23.912968 -77.269893 -75.432339 128.789264
2 1 1 0 -0.375801 -11.542347 -14.342777 25.509323
2 1 0 1 0.229882 -22.024559 -22.549027 44.803468
2 0 2 0 -24.527966 -96.904868 -87.586339 159.963240
2 0 1 1 -0.237328 -23.583450 -23.055693 46.401815
2 0 0 2 -24.651472 -36.992227 -34.493768 46.834523
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.935435 -0.545308 -0.900889 0.002508 0.001071 0.000515
2 C -0.078877 -0.552399 -1.006409 -0.002307 -0.001530 -0.004194
3 Cl 1.115282 1.968793 1.066750 0.000685 0.000165 0.001460
4 C 1.052203 -2.961879 -0.167993 -0.001675 0.001213 0.001196
5 H -0.026896 -4.691849 -0.263948 0.000972 -0.001112 -0.000606
6 H 3.009300 -3.044383 0.397518 0.000621 -0.000151 0.001406
7 H -3.711320 1.268989 -1.480211 -0.000987 -0.000067 -0.000382
8 H -3.553714 -0.957150 1.022345 0.000583 -0.000150 0.001459
9 H -3.666788 -2.002099 -2.167235 -0.000111 0.000218 -0.000592
10 H 0.598511 0.028168 -2.865726 -0.000290 0.000341 -0.000262
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 36.02 |
----------------------------------------
| WALL | 0.06 | 36.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -578.04572733 -2.4D-04 0.00195 0.00061 0.04992 0.19680 1686.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51266 -0.00195
2 Stretch 1 7 1.08826 0.00042
3 Stretch 1 8 1.09102 0.00122
4 Stretch 1 9 1.09231 0.00025
5 Stretch 2 3 1.83926 0.00123
6 Stretch 2 4 1.47676 0.00061
7 Stretch 2 10 1.09131 0.00024
8 Stretch 4 5 1.08015 0.00046
9 Stretch 4 6 1.07890 0.00099
10 Bend 1 2 3 108.63399 -0.00008
11 Bend 1 2 4 113.33339 0.00001
12 Bend 1 2 10 111.15085 0.00017
13 Bend 2 1 7 111.64233 0.00079
14 Bend 2 1 8 109.48853 -0.00085
15 Bend 2 1 9 109.24875 -0.00001
16 Bend 2 4 5 120.22299 0.00066
17 Bend 2 4 6 120.48602 -0.00014
18 Bend 3 2 4 107.92912 -0.00071
19 Bend 3 2 10 102.75091 0.00020
20 Bend 4 2 10 112.38335 0.00037
21 Bend 5 4 6 119.09185 -0.00052
22 Bend 7 1 8 109.01800 0.00008
23 Bend 7 1 9 108.42927 -0.00040
24 Bend 8 1 9 108.96874 0.00039
25 Torsion 1 2 4 5 24.17270 0.00070
26 Torsion 1 2 4 6 -161.00149 0.00074
27 Torsion 3 2 1 7 58.50550 0.00042
28 Torsion 3 2 1 8 -62.31193 0.00038
29 Torsion 3 2 1 9 178.42629 0.00042
30 Torsion 3 2 4 5 144.52459 0.00012
31 Torsion 3 2 4 6 -40.64959 0.00016
32 Torsion 4 2 1 7 178.45651 -0.00052
33 Torsion 4 2 1 8 57.63907 -0.00056
34 Torsion 4 2 1 9 -61.62270 -0.00052
35 Torsion 5 4 2 10 -102.88573 0.00015
36 Torsion 6 4 2 10 71.94009 0.00019
37 Torsion 7 1 2 10 -53.84090 0.00013
38 Torsion 8 1 2 10 -174.65833 0.00009
39 Torsion 9 1 2 10 66.07990 0.00013
Restricting large step in mode 1 eval= 3.4D-04 step=-1.1D+00 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1686.3
Time prior to 1st pass: 1686.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0452981722 -7.34D+02 2.45D-04 8.18D-04 1708.7
2.00D-04 5.04D-04
d= 0,ls=0.0,diis 2 -578.0458646749 -5.67D-04 6.48D-05 2.72D-05 1731.1
4.60D-05 4.31D-05
d= 0,ls=0.0,diis 3 -578.0459343318 -6.97D-05 3.89D-05 4.80D-06 1753.5
3.14D-05 1.02D-05
d= 0,ls=0.0,diis 4 -578.0459489296 -1.46D-05 1.75D-05 4.14D-06 1775.9
1.39D-05 5.29D-06
d= 0,ls=0.0,diis 5 -578.0459530419 -4.11D-06 7.70D-06 1.79D-07 1798.3
7.32D-06 1.91D-07
d= 0,ls=0.0,diis 6 -578.0459533009 -2.59D-07 2.49D-06 3.19D-08 1820.8
2.12D-06 3.80D-08
Total DFT energy = -578.045953300851
One electron energy = -1103.290873551230
Coulomb energy = 415.482625337340
Exchange-Corr. energy = -46.662908182283
Nuclear repulsion energy = 156.425203095322
Numeric. integr. density = 40.999995677463
Total iterative time = 134.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026543D+02
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653968 3 Cl s 59 0.411437 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061786D+01
MO Center= -3.9D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566543 2 C s 31 0.453171 2 C s
39 0.068429 2 C s 35 0.026016 2 C s
43 -0.025472 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056658D+01
MO Center= 5.6D-01, -1.6D+00, -9.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453588 4 C s
105 0.051969 4 C s 101 0.030792 4 C s
43 -0.025312 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054832D+01
MO Center= -1.6D+00, -2.9D-01, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566367 1 C s 2 0.453568 1 C s
10 0.054273 1 C s 6 0.030543 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796340D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615759 3 Cl s 61 0.498339 3 Cl s
60 -0.327504 3 Cl s 59 -0.121968 3 Cl s
64 0.025018 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521778D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.928117 3 Cl py 67 0.728015 3 Cl pz
65 0.376655 3 Cl px 69 0.251609 3 Cl py
70 0.197361 3 Cl pz 68 0.102113 3 Cl px
72 0.034486 3 Cl py 73 0.027202 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514908D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.799809 3 Cl py 67 -0.677617 3 Cl pz
65 -0.660598 3 Cl px 69 0.216715 3 Cl py
70 -0.183605 3 Cl pz 68 -0.178995 3 Cl px
72 0.028738 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514759D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.978131 3 Cl px 67 -0.738418 3 Cl pz
68 0.265031 3 Cl px 70 -0.200076 3 Cl pz
66 0.182285 3 Cl py 69 0.049394 3 Cl py
71 0.035269 3 Cl px 73 -0.026646 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.670245D-01
MO Center= 1.3D-01, 1.2D-01, -3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428781 3 Cl s 35 0.312614 2 C s
62 -0.251175 3 Cl s 101 0.156752 4 C s
6 0.147536 1 C s 64 0.143855 3 Cl s
61 -0.130495 3 Cl s 31 -0.108860 2 C s
105 0.093697 4 C s 80 0.086765 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.572248D-01
MO Center= -1.7D-02, 7.4D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.489853 3 Cl s 62 -0.286215 3 Cl s
6 -0.226679 1 C s 101 -0.201221 4 C s
64 0.196046 3 Cl s 35 -0.166537 2 C s
61 -0.149140 3 Cl s 105 -0.103495 4 C s
43 0.089520 2 C s 109 -0.084795 4 C s
Vector 11 Occ=1.000000D+00 E=-7.943762D-01
MO Center= -4.7D-01, -8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.347589 4 C s 6 0.327068 1 C s
105 -0.176306 4 C s 10 0.126629 1 C s
97 0.121384 4 C s 2 -0.115797 1 C s
36 -0.096724 2 C px 96 0.078481 4 C s
1 -0.075609 1 C s 135 -0.070094 6 H s
Vector 12 Occ=1.000000D+00 E=-6.743156D-01
MO Center= -7.5D-02, -5.6D-01, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336112 2 C s 101 -0.207898 4 C s
63 -0.167845 3 Cl s 6 -0.160525 1 C s
176 0.121799 10 H s 105 -0.115286 4 C s
175 0.112251 10 H s 64 -0.104322 3 Cl s
31 -0.103266 2 C s 62 0.099881 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.547995D-01
MO Center= -1.9D-01, -5.7D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.252353 2 C s 102 0.170489 4 C px
38 -0.163736 2 C pz 136 0.136511 6 H s
109 -0.126794 4 C s 42 -0.118809 2 C pz
98 0.117651 4 C px 176 0.114217 10 H s
146 0.113332 7 H s 9 -0.112246 1 C pz
Vector 14 Occ=1.000000D+00 E=-5.382269D-01
MO Center= -6.3D-02, -7.0D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.168714 3 Cl py 102 -0.145815 4 C px
38 -0.137408 2 C pz 64 0.136205 3 Cl s
126 0.136466 5 H s 103 -0.121812 4 C py
9 -0.113531 1 C pz 66 -0.111138 3 Cl py
136 -0.111199 6 H s 63 0.102705 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.138651D-01
MO Center= -5.1D-01, -7.1D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.182321 4 C py 8 -0.158134 1 C py
166 0.151756 9 H s 37 -0.146316 2 C py
74 0.141062 3 Cl px 126 -0.136009 5 H s
36 0.131397 2 C px 99 0.125137 4 C py
7 -0.112861 1 C px 165 0.108924 9 H s
Vector 16 Occ=1.000000D+00 E=-4.547808D-01
MO Center= -8.3D-01, -4.9D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.200546 1 C pz 156 0.193097 8 H s
36 0.161995 2 C px 13 0.150203 1 C pz
7 -0.149296 1 C px 155 0.142508 8 H s
5 0.137456 1 C pz 40 0.132133 2 C px
43 0.109615 2 C s 176 0.106632 10 H s
Vector 17 Occ=1.000000D+00 E=-4.452627D-01
MO Center= -8.4D-01, -3.7D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208343 1 C py 146 0.202606 7 H s
12 0.166148 1 C py 145 0.151250 7 H s
102 -0.149053 4 C px 4 0.142813 1 C py
37 -0.125611 2 C py 136 -0.122056 6 H s
106 -0.103320 4 C px 98 -0.101413 4 C px
Vector 18 Occ=1.000000D+00 E=-4.333610D-01
MO Center= -1.8D-01, -3.3D-02, -3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.273830 3 Cl py 76 0.226705 3 Cl pz
66 -0.175277 3 Cl py 67 -0.145005 3 Cl pz
64 0.142806 3 Cl s 166 -0.138644 9 H s
78 0.132052 3 Cl py 72 0.131099 3 Cl py
9 0.117059 1 C pz 37 -0.117207 2 C py
Vector 19 Occ=1.000000D+00 E=-3.634591D-01
MO Center= 4.7D-01, 7.8D-01, 4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.445498 3 Cl px 77 0.308102 3 Cl px
65 -0.274049 3 Cl px 75 -0.249344 3 Cl py
71 0.208411 3 Cl px 78 -0.184508 3 Cl py
66 0.153341 3 Cl py 76 0.149887 3 Cl pz
43 -0.134090 2 C s 72 -0.117327 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.592793D-01
MO Center= 4.9D-01, 8.6D-01, 4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.399482 3 Cl pz 79 0.279809 3 Cl pz
74 -0.268121 3 Cl px 67 -0.244860 3 Cl pz
75 -0.240606 3 Cl py 43 -0.198780 2 C s
73 0.186412 3 Cl pz 77 -0.184540 3 Cl px
65 0.165027 3 Cl px 78 -0.161520 3 Cl py
Vector 21 Occ=1.000000D+00 E=-2.833672D-01
MO Center= 5.0D-01, -1.2D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.398403 4 C pz 104 0.363891 4 C pz
100 0.239012 4 C pz 75 0.182382 3 Cl py
177 0.130715 10 H s 78 0.125993 3 Cl py
176 0.120620 10 H s 106 -0.116321 4 C px
107 0.111319 4 C py 66 -0.107685 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.967557D-03
MO Center= -9.1D-01, -1.3D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.326984 1 C s 43 -4.468097 2 C s
109 4.253560 4 C s 178 -1.901680 10 H s
128 -1.801207 5 H s 46 -1.372970 2 C pz
44 1.349623 2 C px 168 -1.349816 9 H s
80 0.902206 3 Cl s 148 -0.873185 7 H s
Vector 23 Occ=0.000000D+00 E= 1.373940D-02
MO Center= -3.4D-01, -1.2D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.610864 2 C s 14 -3.441351 1 C s
178 -3.424813 10 H s 109 -3.149675 4 C s
128 2.684856 5 H s 80 -1.134778 3 Cl s
158 1.128072 8 H s 148 -0.958145 7 H s
15 -0.902215 1 C px 46 -0.708869 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.634078D-02
MO Center= 6.2D-02, -1.1D+00, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.455703 1 C s 109 -3.288727 4 C s
138 3.033032 6 H s 148 -1.987343 7 H s
178 1.723641 10 H s 168 -1.505902 9 H s
43 -1.442008 2 C s 110 -1.105052 4 C px
46 1.013071 2 C pz 158 -1.012852 8 H s
Vector 25 Occ=0.000000D+00 E= 2.650282D-02
MO Center= -1.0D+00, -9.3D-01, -4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.253174 6 H s 158 2.675460 8 H s
128 -2.658256 5 H s 168 -2.376339 9 H s
148 1.887236 7 H s 110 -1.857259 4 C px
43 1.746648 2 C s 178 -1.658794 10 H s
44 1.425231 2 C px 14 -1.357662 1 C s
Vector 26 Occ=0.000000D+00 E= 4.033654D-02
MO Center= -4.0D-01, 3.7D-02, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907735 2 C s 80 -4.506722 3 Cl s
14 -2.757096 1 C s 158 -2.647661 8 H s
109 -2.461119 4 C s 168 2.357128 9 H s
138 2.207345 6 H s 128 -1.951410 5 H s
46 1.762277 2 C pz 178 -1.360189 10 H s
Vector 27 Occ=0.000000D+00 E= 4.686551D-02
MO Center= 4.2D-02, -3.6D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.613268 6 H s 128 3.579236 5 H s
168 -3.439695 9 H s 43 -2.563829 2 C s
14 2.348181 1 C s 178 2.252785 10 H s
110 1.908179 4 C px 80 -1.728597 3 Cl s
46 1.441319 2 C pz 16 -1.183094 1 C py
Vector 28 Occ=0.000000D+00 E= 4.705156D-02
MO Center= -1.1D+00, -1.9D-01, 5.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.893527 2 C s 109 -8.038031 4 C s
148 4.942262 7 H s 128 3.527936 5 H s
158 -3.221368 8 H s 14 -2.845851 1 C s
110 2.849552 4 C px 168 -2.558877 9 H s
45 -2.338125 2 C py 16 -2.025319 1 C py
Vector 29 Occ=0.000000D+00 E= 7.183429D-02
MO Center= -5.8D-01, -4.9D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.777117 2 C s 109 -12.770730 4 C s
14 -12.042559 1 C s 15 -4.550845 1 C px
46 4.531180 2 C pz 178 3.745042 10 H s
45 -3.689114 2 C py 111 -3.267146 4 C py
44 -3.106984 2 C px 110 2.537419 4 C px
Vector 30 Occ=0.000000D+00 E= 8.488409D-02
MO Center= -2.9D-01, -5.9D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.985369 4 C s 43 7.820821 2 C s
45 -4.108317 2 C py 111 -3.362541 4 C py
158 2.456158 8 H s 14 -1.967636 1 C s
16 1.956550 1 C py 128 -1.691155 5 H s
17 -1.664208 1 C pz 80 1.343618 3 Cl s
Vector 31 Occ=0.000000D+00 E= 9.410591D-02
MO Center= -3.8D-01, -3.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.724261 2 C s 14 -4.032328 1 C s
80 -2.283682 3 Cl s 45 2.187578 2 C py
168 -1.613536 9 H s 16 -1.569796 1 C py
17 -1.523772 1 C pz 15 -1.511140 1 C px
44 -1.293227 2 C px 112 1.038025 4 C pz
Vector 32 Occ=0.000000D+00 E= 1.056061D-01
MO Center= 5.8D-02, 4.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.647881 2 C s 14 -16.274642 1 C s
109 -10.680308 4 C s 15 -5.375009 1 C px
44 -4.601650 2 C px 80 -4.179613 3 Cl s
45 -2.838123 2 C py 110 2.772011 4 C px
128 2.575472 5 H s 46 2.520375 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.170336D-01
MO Center= 1.6D-01, 6.8D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.368528 4 C s 43 -6.436708 2 C s
14 -4.532458 1 C s 111 3.792753 4 C py
44 -3.764107 2 C px 15 -3.363565 1 C px
128 2.854094 5 H s 46 -2.723921 2 C pz
110 -2.375766 4 C px 80 2.315317 3 Cl s
Vector 34 Occ=0.000000D+00 E= 1.199409D-01
MO Center= 6.3D-01, -5.9D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.681135 1 C s 109 -12.324890 4 C s
44 10.974136 2 C px 45 -4.893462 2 C py
111 -4.230931 4 C py 15 3.591349 1 C px
112 2.920309 4 C pz 168 2.568947 9 H s
128 -1.978448 5 H s 16 1.749009 1 C py
Vector 35 Occ=0.000000D+00 E= 1.255595D-01
MO Center= -7.5D-02, 2.5D-01, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.326976 1 C s 109 -12.365241 4 C s
44 7.063579 2 C px 46 6.388785 2 C pz
17 -4.499270 1 C pz 111 -4.300242 4 C py
80 -4.155764 3 Cl s 158 4.111703 8 H s
15 3.975547 1 C px 43 3.850597 2 C s
Vector 36 Occ=0.000000D+00 E= 1.310128D-01
MO Center= -1.4D+00, -1.3D+00, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.146820 1 C s 109 5.158232 4 C s
46 -3.949607 2 C pz 158 -3.464481 8 H s
43 -3.350288 2 C s 168 -2.967017 9 H s
128 -2.717781 5 H s 80 2.669129 3 Cl s
178 -2.383406 10 H s 44 1.943992 2 C px
Vector 37 Occ=0.000000D+00 E= 1.326054D-01
MO Center= 1.4D-01, 1.2D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.689716 2 C s 80 -11.050133 3 Cl s
45 5.717431 2 C py 46 5.659372 2 C pz
83 3.276624 3 Cl pz 44 2.943274 2 C px
109 -2.682273 4 C s 17 -2.340477 1 C pz
14 -2.217474 1 C s 111 -1.875323 4 C py
Vector 38 Occ=0.000000D+00 E= 1.471740D-01
MO Center= -4.5D-01, 6.3D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.868594 9 H s 148 -3.750783 7 H s
16 3.489143 1 C py 43 2.951788 2 C s
45 2.772426 2 C py 138 2.767740 6 H s
14 -2.649636 1 C s 46 -2.657339 2 C pz
110 -2.602137 4 C px 178 -2.576256 10 H s
Vector 39 Occ=0.000000D+00 E= 1.512407D-01
MO Center= 2.0D-01, -9.5D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.430251 2 C s 14 -7.442504 1 C s
109 -7.423840 4 C s 128 5.565341 5 H s
178 -5.331066 10 H s 111 3.247395 4 C py
80 -2.486619 3 Cl s 15 -2.467259 1 C px
46 -2.364143 2 C pz 158 2.222903 8 H s
Vector 40 Occ=0.000000D+00 E= 1.524662D-01
MO Center= -4.1D-01, -4.5D-01, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.350911 1 C s 43 -14.226203 2 C s
109 -4.511989 4 C s 148 -4.380288 7 H s
178 4.331834 10 H s 138 3.472858 6 H s
44 3.225060 2 C px 168 -2.814137 9 H s
46 2.710324 2 C pz 128 2.525066 5 H s
Vector 41 Occ=0.000000D+00 E= 1.582911D-01
MO Center= 1.3D-02, -7.1D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.858410 4 C s 14 15.728666 1 C s
110 8.192209 4 C px 15 6.335612 1 C px
138 -6.144851 6 H s 43 5.743236 2 C s
148 4.168513 7 H s 44 3.652969 2 C px
17 3.489090 1 C pz 111 -3.427586 4 C py
Vector 42 Occ=0.000000D+00 E= 1.665112D-01
MO Center= 8.9D-01, -1.0D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.167769 2 C s 109 -21.077565 4 C s
111 -8.009315 4 C py 138 7.779036 6 H s
14 -7.034934 1 C s 128 -6.450289 5 H s
80 -5.308207 3 Cl s 44 4.798281 2 C px
110 -4.745612 4 C px 148 3.765960 7 H s
Vector 43 Occ=0.000000D+00 E= 1.829077D-01
MO Center= -7.2D-01, -1.2D+00, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.949070 2 C s 109 -15.124315 4 C s
110 6.414008 4 C px 148 5.003772 7 H s
128 4.925806 5 H s 158 -4.654846 8 H s
45 -3.881932 2 C py 80 -3.885305 3 Cl s
138 -3.597479 6 H s 46 3.323083 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.934855D-01
MO Center= -9.5D-01, -3.5D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.664926 4 C s 80 -10.480918 3 Cl s
168 6.825258 9 H s 14 6.736857 1 C s
45 5.586858 2 C py 43 -5.554602 2 C s
16 3.117549 1 C py 110 -3.104969 4 C px
44 3.018088 2 C px 17 2.968684 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.087604D-01
MO Center= -1.1D+00, -9.5D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.984003 2 C s 14 -19.517022 1 C s
109 -11.026879 4 C s 44 -6.641481 2 C px
15 -6.135816 1 C px 80 -3.829260 3 Cl s
105 -3.118342 4 C s 128 2.793434 5 H s
127 2.661777 5 H s 46 2.505464 2 C pz
Vector 46 Occ=0.000000D+00 E= 2.222518D-01
MO Center= -4.9D-01, -5.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.933188 2 C s 109 -29.610248 4 C s
14 -29.068866 1 C s 46 10.200157 2 C pz
44 -7.729579 2 C px 45 -7.476878 2 C py
80 -7.260560 3 Cl s 15 -6.365625 1 C px
178 5.600640 10 H s 110 4.531848 4 C px
Vector 47 Occ=0.000000D+00 E= 2.433176D-01
MO Center= -5.1D-01, -1.3D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.222182 3 Cl s 43 -14.275330 2 C s
14 12.975562 1 C s 109 -11.173338 4 C s
45 -7.544743 2 C py 44 5.058711 2 C px
46 -4.687915 2 C pz 111 -4.608538 4 C py
82 -3.730779 3 Cl py 16 -3.553291 1 C py
Vector 48 Occ=0.000000D+00 E= 2.510121D-01
MO Center= -7.8D-02, -6.3D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.781781 2 C s 14 -5.702840 1 C s
110 5.713025 4 C px 138 -4.290983 6 H s
44 -3.318674 2 C px 137 -3.256373 6 H s
80 -3.014745 3 Cl s 177 -2.815935 10 H s
105 2.336850 4 C s 128 2.258385 5 H s
Vector 49 Occ=0.000000D+00 E= 2.695043D-01
MO Center= 1.7D-01, -6.3D-01, -4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.500537 2 C s 14 -12.180927 1 C s
80 -6.357565 3 Cl s 109 -6.111648 4 C s
44 5.090762 2 C px 110 -5.086728 4 C px
177 -4.283150 10 H s 178 -4.051542 10 H s
111 -3.970789 4 C py 10 -3.303553 1 C s
Vector 50 Occ=0.000000D+00 E= 2.931454D-01
MO Center= -3.5D-01, -4.9D-01, -3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.405860 1 C s 43 -12.252993 2 C s
39 -6.080131 2 C s 109 -4.558743 4 C s
15 4.315420 1 C px 45 -4.128909 2 C py
10 3.948252 1 C s 105 3.895951 4 C s
44 3.574019 2 C px 157 -3.040717 8 H s
Vector 51 Occ=0.000000D+00 E= 3.205584D-01
MO Center= -8.7D-01, -7.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.338185 1 C s 43 -17.450276 2 C s
109 10.046973 4 C s 10 8.271886 1 C s
110 -6.264429 4 C px 127 -4.397529 5 H s
147 -4.399850 7 H s 45 3.671425 2 C py
39 -3.481706 2 C s 157 -3.489302 8 H s
Vector 52 Occ=0.000000D+00 E= 3.358683D-01
MO Center= -3.8D-01, -3.5D-01, -5.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.588354 2 C s 109 -27.798059 4 C s
80 -16.345541 3 Cl s 177 -6.174922 10 H s
46 6.092557 2 C pz 14 -5.875683 1 C s
39 4.896942 2 C s 110 4.842711 4 C px
157 -4.567850 8 H s 111 -4.265993 4 C py
Vector 53 Occ=0.000000D+00 E= 4.153054D-01
MO Center= -4.8D-01, -1.7D-01, -6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.827155 1 C s 105 -6.506140 4 C s
43 -4.491933 2 C s 80 2.778001 3 Cl s
109 2.774189 4 C s 6 -2.386123 1 C s
167 -2.308885 9 H s 101 2.135613 4 C s
168 -1.924864 9 H s 16 -1.727945 1 C py
Vector 54 Occ=0.000000D+00 E= 4.255859D-01
MO Center= -1.6D-01, 5.0D-01, 5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.935078 2 C s 14 -10.843285 1 C s
109 -7.987092 4 C s 39 -3.940757 2 C s
80 -3.619231 3 Cl s 64 3.371812 3 Cl s
10 -3.140023 1 C s 105 -2.397052 4 C s
44 -1.950802 2 C px 15 -1.883554 1 C px
Vector 55 Occ=0.000000D+00 E= 4.351830D-01
MO Center= -5.5D-01, -3.2D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.109709 2 C s 109 -15.319419 4 C s
46 4.966377 2 C pz 80 -4.950000 3 Cl s
10 -4.207014 1 C s 105 -4.000549 4 C s
45 -3.663223 2 C py 111 -3.256756 4 C py
157 -2.623474 8 H s 158 -1.909754 8 H s
Vector 56 Occ=0.000000D+00 E= 4.383529D-01
MO Center= 3.2D-01, -9.4D-02, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.754990 2 C s 14 -10.611734 1 C s
44 -6.435560 2 C px 110 4.815010 4 C px
105 -4.781988 4 C s 128 4.604644 5 H s
111 3.413319 4 C py 138 -3.116147 6 H s
46 2.860125 2 C pz 80 -2.777275 3 Cl s
Vector 57 Occ=0.000000D+00 E= 4.713421D-01
MO Center= -9.3D-02, 2.3D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.825391 1 C s 14 4.788814 1 C s
109 3.803993 4 C s 39 -2.745702 2 C s
46 -2.563908 2 C pz 158 -2.353985 8 H s
17 2.089565 1 C pz 105 -1.797347 4 C s
178 -1.737710 10 H s 157 -1.673895 8 H s
Vector 58 Occ=0.000000D+00 E= 4.773474D-01
MO Center= 2.1D-01, -3.8D-01, -1.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.504448 2 C s 14 -10.481635 1 C s
105 -6.239527 4 C s 80 -5.132905 3 Cl s
39 3.546293 2 C s 10 -3.094988 1 C s
44 -2.802340 2 C px 46 2.589590 2 C pz
128 -2.359066 5 H s 101 2.001961 4 C s
Vector 59 Occ=0.000000D+00 E= 4.891430D-01
MO Center= 1.3D-01, 3.6D-01, 5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.220487 2 C s 109 -12.059358 4 C s
10 -4.116923 1 C s 39 3.076101 2 C s
45 -2.981551 2 C py 14 -2.592111 1 C s
80 -2.074602 3 Cl s 78 1.688263 3 Cl py
127 1.492209 5 H s 128 1.302894 5 H s
Vector 60 Occ=0.000000D+00 E= 5.016623D-01
MO Center= 9.7D-02, -1.4D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.024557 2 C s 10 -6.226261 1 C s
46 -3.132353 2 C pz 109 -2.889751 4 C s
138 2.852429 6 H s 43 -2.592015 2 C s
110 -2.109482 4 C px 137 2.012802 6 H s
35 -1.901290 2 C s 105 1.832421 4 C s
Vector 61 Occ=0.000000D+00 E= 5.123826D-01
MO Center= 1.7D-01, -1.6D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.386111 2 C s 43 -8.878147 2 C s
109 8.588627 4 C s 46 -5.263493 2 C pz
105 -5.081343 4 C s 80 2.983871 3 Cl s
35 -2.685784 2 C s 10 -2.447841 1 C s
138 -2.362802 6 H s 17 2.312508 1 C pz
Vector 62 Occ=0.000000D+00 E= 5.165839D-01
MO Center= -5.1D-01, -4.1D-03, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.296890 1 C s 14 -8.004055 1 C s
39 -7.063584 2 C s 105 4.745291 4 C s
6 -3.072122 1 C s 40 2.680731 2 C px
44 -2.330637 2 C px 43 1.935157 2 C s
138 1.900600 6 H s 35 1.834433 2 C s
Vector 63 Occ=0.000000D+00 E= 5.302643D-01
MO Center= 3.1D-01, -1.8D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.306065 1 C s 43 -5.708342 2 C s
109 4.726410 4 C s 44 4.459208 2 C px
46 -3.933451 2 C pz 178 -3.461584 10 H s
10 -2.955820 1 C s 128 -2.744234 5 H s
177 -2.239058 10 H s 41 2.068287 2 C py
Vector 64 Occ=0.000000D+00 E= 5.501359D-01
MO Center= 3.5D-01, -8.1D-01, -9.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.753428 2 C s 14 -9.978295 1 C s
105 -9.915166 4 C s 80 -7.542938 3 Cl s
39 3.577367 2 C s 101 3.331468 4 C s
15 -2.897794 1 C px 177 -2.371685 10 H s
127 2.058840 5 H s 46 1.868314 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.550625D-01
MO Center= 1.1D-01, -3.2D-02, -6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.659406 2 C s 14 5.856002 1 C s
80 -3.322144 3 Cl s 105 3.261958 4 C s
43 -3.005771 2 C s 64 2.776457 3 Cl s
158 -2.473458 8 H s 35 -2.446747 2 C s
177 -2.451699 10 H s 56 -1.593494 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.705518D-01
MO Center= -3.3D-01, -8.2D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.616907 2 C s 109 -11.997969 4 C s
14 -11.811744 1 C s 10 -8.543983 1 C s
64 -4.589094 3 Cl s 44 -3.957389 2 C px
15 -3.774480 1 C px 45 -3.417024 2 C py
46 3.370736 2 C pz 6 2.854379 1 C s
Vector 67 Occ=0.000000D+00 E= 5.749561D-01
MO Center= -4.4D-01, -6.8D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.376647 2 C s 80 -4.323411 3 Cl s
14 3.911129 1 C s 44 2.595144 2 C px
148 -2.469341 7 H s 16 2.317566 1 C py
110 -2.319494 4 C px 64 2.104555 3 Cl s
12 -1.966098 1 C py 10 1.880360 1 C s
Vector 68 Occ=0.000000D+00 E= 5.900659D-01
MO Center= -1.0D+00, -1.4D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.560191 2 C s 10 -6.926436 1 C s
43 5.786992 2 C s 105 -4.216920 4 C s
14 -3.804106 1 C s 177 -2.804523 10 H s
157 2.396088 8 H s 12 -2.296511 1 C py
6 2.251592 1 C s 64 -2.189619 3 Cl s
Vector 69 Occ=0.000000D+00 E= 5.942801D-01
MO Center= -8.2D-01, -7.3D-01, -4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.580715 2 C s 10 5.346123 1 C s
109 -4.851481 4 C s 105 -4.690238 4 C s
11 -2.983207 1 C px 39 2.958885 2 C s
111 -2.853130 4 C py 64 -2.693200 3 Cl s
128 -2.638852 5 H s 167 -2.346627 9 H s
Vector 70 Occ=0.000000D+00 E= 6.051075D-01
MO Center= -5.1D-01, -7.5D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.947209 1 C s 105 -3.166895 4 C s
157 -2.817752 8 H s 44 -2.441039 2 C px
178 2.055953 10 H s 148 -2.024494 7 H s
127 1.975456 5 H s 13 1.950645 1 C pz
39 -1.906793 2 C s 11 1.684430 1 C px
Vector 71 Occ=0.000000D+00 E= 6.129346D-01
MO Center= -2.4D-01, -2.7D-01, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.691949 3 Cl s 80 -3.422808 3 Cl s
43 3.395908 2 C s 147 2.095803 7 H s
106 -1.980902 4 C px 10 -1.955043 1 C s
168 1.854998 9 H s 39 -1.696084 2 C s
138 -1.612175 6 H s 12 -1.540058 1 C py
Vector 72 Occ=0.000000D+00 E= 6.148491D-01
MO Center= -3.1D-01, -6.8D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.911703 2 C s 10 -5.435923 1 C s
177 -4.121641 10 H s 35 -3.441453 2 C s
105 -3.435359 4 C s 43 3.044226 2 C s
14 -2.825525 1 C s 167 2.712554 9 H s
80 -2.400580 3 Cl s 56 -2.107282 2 C dyy
Vector 73 Occ=0.000000D+00 E= 6.318925D-01
MO Center= 3.8D-02, -2.9D-01, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.447480 2 C s 109 -10.903170 4 C s
39 7.347104 2 C s 64 -7.065209 3 Cl s
14 -5.391975 1 C s 177 -3.946992 10 H s
107 -2.581360 4 C py 63 2.490827 3 Cl s
105 -2.463894 4 C s 111 -1.848638 4 C py
Vector 74 Occ=0.000000D+00 E= 6.501955D-01
MO Center= 2.4D-02, -1.4D+00, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.679684 2 C s 14 -13.231040 1 C s
109 -13.031931 4 C s 39 8.418036 2 C s
110 6.070744 4 C px 10 -5.423288 1 C s
80 -4.987570 3 Cl s 105 -4.855923 4 C s
127 4.711989 5 H s 44 -4.303562 2 C px
Vector 75 Occ=0.000000D+00 E= 6.789310D-01
MO Center= -1.4D-01, -4.5D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.505115 1 C s 109 -9.443631 4 C s
105 7.995756 4 C s 80 5.919029 3 Cl s
64 -5.862964 3 Cl s 39 -5.250145 2 C s
45 -4.558170 2 C py 41 3.783073 2 C py
111 -2.894832 4 C py 107 2.788023 4 C py
Vector 76 Occ=0.000000D+00 E= 6.970883D-01
MO Center= -6.5D-01, -4.4D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.960367 1 C s 10 8.111564 1 C s
105 -7.549355 4 C s 43 7.254755 2 C s
80 -7.203048 3 Cl s 39 6.377794 2 C s
157 -5.154896 8 H s 147 -4.150650 7 H s
167 -3.169341 9 H s 107 -3.051552 4 C py
Vector 77 Occ=0.000000D+00 E= 7.228539D-01
MO Center= -3.9D-01, -2.7D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.909979 2 C s 14 -13.766046 1 C s
10 10.835058 1 C s 39 -9.824888 2 C s
109 -7.467628 4 C s 40 4.880206 2 C px
11 3.374547 1 C px 15 -3.222319 1 C px
64 -3.232615 3 Cl s 44 -2.942988 2 C px
Vector 78 Occ=0.000000D+00 E= 7.372781D-01
MO Center= -1.4D-01, -2.4D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.881307 2 C s 39 -16.094713 2 C s
109 -14.279905 4 C s 80 -8.227927 3 Cl s
105 6.416858 4 C s 35 5.144733 2 C s
14 -3.930339 1 C s 64 3.469153 3 Cl s
46 3.383491 2 C pz 58 3.108843 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.943625D-01
MO Center= -9.1D-02, -5.9D-02, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.253962 1 C s 105 -3.684569 4 C s
109 3.589720 4 C s 14 -2.830548 1 C s
40 2.726011 2 C px 12 2.287959 1 C py
107 -2.196422 4 C py 106 -2.007834 4 C px
11 1.409385 1 C px 111 1.398731 4 C py
Vector 80 Occ=0.000000D+00 E= 8.090466D-01
MO Center= -1.6D-01, 4.8D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.297674 2 C s 14 -10.764532 1 C s
39 -10.591717 2 C s 10 6.750945 1 C s
80 -3.551514 3 Cl s 35 2.731920 2 C s
64 2.740331 3 Cl s 109 -2.573025 4 C s
11 2.382614 1 C px 15 -2.196290 1 C px
Vector 81 Occ=0.000000D+00 E= 8.589089D-01
MO Center= -5.7D-01, -6.2D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.220071 2 C s 109 -4.996475 4 C s
39 -3.713435 2 C s 14 -2.549084 1 C s
105 2.363754 4 C s 64 2.077274 3 Cl s
80 -1.901577 3 Cl s 42 -1.756614 2 C pz
40 -1.340445 2 C px 41 1.308324 2 C py
Vector 82 Occ=0.000000D+00 E= 8.882898D-01
MO Center= 1.3D-01, 1.4D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.382174 3 Cl s 39 -7.576372 2 C s
43 6.792822 2 C s 80 -3.133799 3 Cl s
63 -3.056696 3 Cl s 35 2.115195 2 C s
14 -1.921432 1 C s 78 -1.909915 3 Cl py
90 -1.888316 3 Cl dxx 95 -1.760249 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.080158D-01
MO Center= -2.6D-01, -7.9D-01, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.025968 2 C s 105 -2.769333 4 C s
43 -2.278680 2 C s 106 2.019986 4 C px
109 2.004641 4 C s 110 -1.692301 4 C px
40 -1.676250 2 C px 64 1.618446 3 Cl s
41 -1.565906 2 C py 10 -1.536474 1 C s
Vector 84 Occ=0.000000D+00 E= 9.340210D-01
MO Center= -1.7D-01, -1.1D+00, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.071848 2 C s 109 -2.874203 4 C s
106 2.404865 4 C px 39 2.339446 2 C s
40 -2.261229 2 C px 80 -1.676079 3 Cl s
14 -1.599289 1 C s 107 1.580052 4 C py
10 -1.497396 1 C s 136 -1.499842 6 H s
Vector 85 Occ=0.000000D+00 E= 9.730813D-01
MO Center= -1.8D-01, -9.1D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.693927 2 C s 10 5.279030 1 C s
109 3.483919 4 C s 14 -2.064163 1 C s
40 2.051003 2 C px 11 1.823941 1 C px
41 1.329127 2 C py 58 1.235648 2 C dzz
156 -1.153421 8 H s 136 1.146594 6 H s
Vector 86 Occ=0.000000D+00 E= 1.012918D+00
MO Center= -3.6D-01, -8.3D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.345597 2 C s 109 -2.263192 4 C s
40 -2.085190 2 C px 10 1.994776 1 C s
39 -1.998708 2 C s 80 -1.649575 3 Cl s
46 1.578283 2 C pz 6 -1.479304 1 C s
111 -1.287154 4 C py 42 1.268939 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.036070D+00
MO Center= -1.7D-01, -6.6D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.514477 2 C s 10 4.379933 1 C s
64 -2.582515 3 Cl s 109 2.542144 4 C s
105 2.082554 4 C s 39 -2.067594 2 C s
6 -1.981278 1 C s 80 1.783220 3 Cl s
46 -1.303461 2 C pz 27 -1.182111 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.075566D+00
MO Center= -3.0D-01, -7.2D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.156314 2 C s 43 5.585672 2 C s
64 -4.983634 3 Cl s 105 -4.569252 4 C s
42 3.370862 2 C pz 14 -3.243826 1 C s
109 -3.059821 4 C s 107 -2.009691 4 C py
35 -1.861271 2 C s 12 -1.561425 1 C py
Vector 89 Occ=0.000000D+00 E= 1.089337D+00
MO Center= -4.0D-01, -6.3D-01, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.846342 2 C s 105 -4.104623 4 C s
14 -3.498266 1 C s 42 -2.379778 2 C pz
41 -1.570818 2 C py 110 -1.563794 4 C px
109 -1.510245 4 C s 176 -1.499913 10 H s
46 1.457915 2 C pz 138 1.369919 6 H s
Vector 90 Occ=0.000000D+00 E= 1.121590D+00
MO Center= -4.7D-01, -7.7D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.128087 3 Cl s 109 -3.244949 4 C s
39 -3.097653 2 C s 14 2.671947 1 C s
80 -2.382514 3 Cl s 46 2.160913 2 C pz
40 -1.968923 2 C px 13 1.850908 1 C pz
42 -1.628404 2 C pz 35 1.475079 2 C s
Vector 91 Occ=0.000000D+00 E= 1.149712D+00
MO Center= -3.9D-01, -5.8D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.997739 2 C s 42 -4.400029 2 C pz
41 3.609360 2 C py 105 3.514250 4 C s
109 -3.334028 4 C s 13 3.124163 1 C pz
64 -2.736596 3 Cl s 39 -2.714117 2 C s
14 -2.246238 1 C s 176 -1.788709 10 H s
Vector 92 Occ=0.000000D+00 E= 1.175815D+00
MO Center= -7.0D-01, -4.2D-01, -3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.895992 2 C s 105 -3.849724 4 C s
41 3.242893 2 C py 101 2.799987 4 C s
13 -2.623427 1 C pz 12 -2.356092 1 C py
10 -2.257333 1 C s 119 2.201731 4 C dxx
166 -1.759512 9 H s 39 1.627042 2 C s
Vector 93 Occ=0.000000D+00 E= 1.188244D+00
MO Center= -9.2D-01, -3.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.198127 2 C s 39 9.149401 2 C s
10 -6.475225 1 C s 105 -5.627243 4 C s
14 -5.191506 1 C s 64 -4.123750 3 Cl s
109 -3.853072 4 C s 6 2.831227 1 C s
46 2.718942 2 C pz 80 -2.702417 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.222175D+00
MO Center= -6.6D-01, -6.2D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.662959 4 C s 10 -4.200784 1 C s
41 2.341863 2 C py 12 -1.988312 1 C py
6 1.860036 1 C s 29 1.703152 1 C dzz
101 -1.627272 4 C s 11 -1.401982 1 C px
80 1.391614 3 Cl s 42 1.316321 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.249180D+00
MO Center= -2.9D-01, -6.9D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.663130 2 C s 105 -8.423538 4 C s
101 4.453900 4 C s 10 4.239979 1 C s
14 -3.983937 1 C s 109 -3.493391 4 C s
124 3.111106 4 C dzz 119 3.007024 4 C dxx
64 -2.549697 3 Cl s 122 2.483118 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.272601D+00
MO Center= -9.6D-02, -1.0D+00, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.555624 2 C s 105 -7.203775 4 C s
14 -5.765317 1 C s 39 4.037652 2 C s
107 -3.827604 4 C py 109 -2.264130 4 C s
106 1.854957 4 C px 10 -1.807515 1 C s
80 -1.742926 3 Cl s 101 1.724133 4 C s
Vector 97 Occ=0.000000D+00 E= 1.299212D+00
MO Center= -6.1D-01, -5.9D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.448811 2 C s 10 -7.183886 1 C s
39 5.733664 2 C s 109 -5.067570 4 C s
105 -3.831701 4 C s 14 -3.674134 1 C s
80 -2.790051 3 Cl s 11 -2.498692 1 C px
177 -2.361374 10 H s 6 2.242928 1 C s
Vector 98 Occ=0.000000D+00 E= 1.309524D+00
MO Center= -5.3D-01, -6.0D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.754007 2 C s 109 -10.307475 4 C s
10 -8.798638 1 C s 14 -7.236167 1 C s
39 -5.512368 2 C s 11 -4.144692 1 C px
40 -3.915052 2 C px 105 3.774321 4 C s
35 3.178296 2 C s 110 2.966968 4 C px
Vector 99 Occ=0.000000D+00 E= 1.318636D+00
MO Center= -4.9D-01, -7.2D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.795667 4 C s 39 -6.679378 2 C s
109 -4.629324 4 C s 41 4.496409 2 C py
107 2.391427 4 C py 106 -2.280317 4 C px
45 -2.195894 2 C py 64 -2.117908 3 Cl s
80 2.042389 3 Cl s 137 1.911441 6 H s
Vector 100 Occ=0.000000D+00 E= 1.352893D+00
MO Center= -6.8D-01, -5.0D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.122856 2 C s 40 -4.939344 2 C px
6 -2.335227 1 C s 58 -2.223183 2 C dzz
24 -2.211031 1 C dxx 44 1.872193 2 C px
176 1.775104 10 H s 35 -1.759970 2 C s
106 1.608913 4 C px 27 -1.555312 1 C dyy
Vector 101 Occ=0.000000D+00 E= 1.380602D+00
MO Center= -6.4D-01, -4.4D-01, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.803978 2 C s 39 7.702065 2 C s
119 -3.275276 4 C dxx 6 -2.937368 1 C s
10 2.921179 1 C s 24 -2.823319 1 C dxx
27 -2.661808 1 C dyy 105 2.650860 4 C s
136 2.587648 6 H s 146 2.426778 7 H s
Vector 102 Occ=0.000000D+00 E= 1.400779D+00
MO Center= -5.3D-01, -5.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.225288 2 C s 106 1.970119 4 C px
53 -1.957952 2 C dxx 35 -1.937642 2 C s
44 -1.835198 2 C px 11 1.792251 1 C px
127 1.504651 5 H s 55 1.487570 2 C dxz
123 -1.372991 4 C dyz 177 1.326864 10 H s
Vector 103 Occ=0.000000D+00 E= 1.433582D+00
MO Center= -5.9D-01, -7.1D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.281043 1 C s 39 -3.401085 2 C s
14 -2.399796 1 C s 41 -2.336865 2 C py
101 -2.347629 4 C s 40 2.280978 2 C px
109 -2.066109 4 C s 56 1.820995 2 C dyy
35 1.728750 2 C s 122 -1.644532 4 C dyy
Vector 104 Occ=0.000000D+00 E= 1.448052D+00
MO Center= 5.4D-02, -8.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.508132 2 C s 105 -3.475438 4 C s
56 -2.570199 2 C dyy 35 -2.527250 2 C s
122 2.534533 4 C dyy 40 -2.475033 2 C px
101 1.976834 4 C s 57 1.916923 2 C dyz
44 1.877811 2 C px 120 -1.876647 4 C dxy
Vector 105 Occ=0.000000D+00 E= 1.474395D+00
MO Center= -5.1D-01, -4.8D-01, -7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.889869 2 C s 10 -8.637901 1 C s
39 7.588972 2 C s 14 -4.970774 1 C s
109 -4.894473 4 C s 29 4.151589 1 C dzz
6 3.887831 1 C s 80 -3.066424 3 Cl s
177 -3.052635 10 H s 24 2.715405 1 C dxx
Vector 106 Occ=0.000000D+00 E= 1.486551D+00
MO Center= -8.2D-01, -6.8D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.305629 2 C s 14 -3.211710 1 C s
109 2.996061 4 C s 156 2.846878 8 H s
146 -2.736888 7 H s 12 2.327207 1 C py
13 -2.276460 1 C pz 105 -2.277358 4 C s
157 2.207143 8 H s 43 -2.044344 2 C s
Vector 107 Occ=0.000000D+00 E= 1.510442D+00
MO Center= -2.1D-01, -1.4D+00, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.146452 2 C s 105 -6.705917 4 C s
14 -5.167867 1 C s 43 3.327443 2 C s
126 2.420990 5 H s 166 2.412297 9 H s
127 2.224488 5 H s 28 -2.044557 1 C dyz
58 -2.018752 2 C dzz 35 -1.970061 2 C s
Vector 108 Occ=0.000000D+00 E= 1.515387D+00
MO Center= -4.4D-01, -3.9D-01, -5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.544889 2 C s 10 10.332912 1 C s
39 -7.877093 2 C s 14 -6.699762 1 C s
6 -4.864752 1 C s 35 4.115462 2 C s
29 -3.637276 1 C dzz 27 -3.336533 1 C dyy
58 3.313686 2 C dzz 11 3.097060 1 C px
Vector 109 Occ=0.000000D+00 E= 1.533146D+00
MO Center= -6.5D-01, -5.8D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.953911 2 C s 10 5.424214 1 C s
109 3.876382 4 C s 166 3.741993 9 H s
39 -2.730741 2 C s 25 -2.373841 1 C dxy
26 -2.380158 1 C dxz 12 2.258905 1 C py
27 -1.903665 1 C dyy 28 -1.761124 1 C dyz
Vector 110 Occ=0.000000D+00 E= 1.559442D+00
MO Center= 2.1D-01, -9.1D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.918657 4 C s 109 -5.760779 4 C s
122 -4.512152 4 C dyy 10 4.329607 1 C s
43 3.117154 2 C s 6 -2.760442 1 C s
101 -2.519825 4 C s 29 -2.484170 1 C dzz
126 2.396472 5 H s 124 -2.368930 4 C dzz
Vector 111 Occ=0.000000D+00 E= 1.602871D+00
MO Center= -8.2D-01, -4.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.198365 2 C s 109 -7.527805 4 C s
10 5.326379 1 C s 80 -4.248954 3 Cl s
176 -3.660251 10 H s 105 -3.373454 4 C s
35 3.342379 2 C s 14 -2.933192 1 C s
177 -2.911419 10 H s 157 -2.758793 8 H s
Vector 112 Occ=0.000000D+00 E= 1.612345D+00
MO Center= -5.7D-01, -5.0D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.652571 2 C s 10 -7.946296 1 C s
43 -6.186628 2 C s 109 4.710465 4 C s
105 -4.629623 4 C s 35 -3.319893 2 C s
56 -3.246803 2 C dyy 58 -3.256813 2 C dzz
53 -2.576678 2 C dxx 54 -2.098746 2 C dxy
Vector 113 Occ=0.000000D+00 E= 1.641704D+00
MO Center= -1.0D+00, -3.7D-01, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.485970 2 C s 43 -10.052207 2 C s
14 9.949976 1 C s 105 -6.227806 4 C s
35 -5.073419 2 C s 58 -4.267905 2 C dzz
176 3.781894 10 H s 109 3.677547 4 C s
55 3.404249 2 C dxz 56 -3.062039 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.697496D+00
MO Center= -7.4D-01, -8.8D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.887538 1 C s 6 5.592093 1 C s
14 5.264479 1 C s 39 5.043549 2 C s
27 4.417066 1 C dyy 136 4.092329 6 H s
146 -4.056219 7 H s 119 -3.480903 4 C dxx
109 -3.423134 4 C s 64 -3.190701 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.783835D+00
MO Center= -5.1D-02, -7.3D-01, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860617 5 H s 101 -4.390049 4 C s
119 -3.539064 4 C dxx 120 -3.478099 4 C dxy
122 -3.472195 4 C dyy 14 -3.425586 1 C s
53 3.427618 2 C dxx 136 3.224782 6 H s
39 -2.719211 2 C s 25 -2.377163 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.804067D+00
MO Center= 5.3D-01, 9.5D-01, 5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.878985 3 Cl s 39 -6.322557 2 C s
80 -6.079922 3 Cl s 95 -5.061147 3 Cl dzz
93 -4.998447 3 Cl dyy 90 -4.951540 3 Cl dxx
109 2.640678 4 C s 35 2.592154 2 C s
58 1.997690 2 C dzz 45 1.943229 2 C py
Vector 117 Occ=0.000000D+00 E= 2.353419D+00
MO Center= 4.1D-01, 8.7D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.903904 3 Cl px 39 1.892122 2 C s
14 1.880028 1 C s 71 -1.712043 3 Cl px
10 -1.314302 1 C s 109 -1.168728 4 C s
77 -1.132681 3 Cl px 75 -0.826206 3 Cl py
44 0.777318 2 C px 72 0.741606 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.368087D+00
MO Center= 5.7D-01, 1.0D+00, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.773288 2 C s 109 -1.975327 4 C s
39 -1.887360 2 C s 76 1.737161 3 Cl pz
73 -1.562989 3 Cl pz 75 -1.281636 3 Cl py
14 -1.168755 1 C s 72 1.135558 3 Cl py
79 -1.069119 3 Cl pz 80 -1.030516 3 Cl s
Vector 119 Occ=0.000000D+00 E= 2.448728D+00
MO Center= 4.8D-01, 8.5D-01, 4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.036770 2 C s 43 2.953989 2 C s
14 -2.252351 1 C s 10 -1.958487 1 C s
105 -1.419379 4 C s 109 -1.397414 4 C s
46 1.070475 2 C pz 85 0.950966 3 Cl dxy
6 0.756760 1 C s 176 -0.685715 10 H s
Vector 120 Occ=0.000000D+00 E= 2.475693D+00
MO Center= 5.2D-01, 8.5D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.539261 2 C s 105 -2.230645 4 C s
80 -1.886486 3 Cl s 10 1.371389 1 C s
41 -1.154291 2 C py 109 -0.917846 4 C s
88 0.893675 3 Cl dyz 46 0.881855 2 C pz
74 -0.800703 3 Cl px 86 -0.796521 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.500355D+00
MO Center= 5.1D-01, 8.3D-01, 5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.546121 1 C s 42 1.528027 2 C pz
75 1.524854 3 Cl py 109 -1.179066 4 C s
72 -1.109285 3 Cl py 80 1.098502 3 Cl s
76 1.087182 3 Cl pz 86 -1.072938 3 Cl dxz
45 -0.970169 2 C py 107 -0.877449 4 C py
Vector 122 Occ=0.000000D+00 E= 2.538164D+00
MO Center= 8.8D-02, 6.7D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.873908 2 C s 43 1.769154 2 C s
10 -1.529503 1 C s 40 -1.430773 2 C px
156 1.262192 8 H s 80 -1.243266 3 Cl s
85 0.974438 3 Cl dxy 86 0.939078 3 Cl dxz
166 -0.854534 9 H s 146 0.844589 7 H s
Vector 123 Occ=0.000000D+00 E= 2.586009D+00
MO Center= 5.1D-01, 7.0D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.310471 2 C s 105 -1.488470 4 C s
64 -1.421100 3 Cl s 41 -1.143668 2 C py
95 1.134974 3 Cl dzz 44 -1.046323 2 C px
110 0.999218 4 C px 42 0.919799 2 C pz
46 0.799374 2 C pz 56 -0.785532 2 C dyy
Vector 124 Occ=0.000000D+00 E= 2.660666D+00
MO Center= -1.0D+00, -1.4D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.520831 2 C s 109 -3.054883 4 C s
14 -2.859699 1 C s 146 -2.676613 7 H s
39 -2.554660 2 C s 176 2.479321 10 H s
13 -1.972802 1 C pz 156 1.894655 8 H s
166 -1.789960 9 H s 6 1.468929 1 C s
Vector 125 Occ=0.000000D+00 E= 2.730710D+00
MO Center= 2.0D-01, -3.0D-01, 5.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.269620 3 Cl s 43 -4.787523 2 C s
109 4.277778 4 C s 39 -2.801594 2 C s
126 2.535981 5 H s 136 2.192627 6 H s
101 -1.976313 4 C s 41 -1.813301 2 C py
166 -1.605408 9 H s 14 1.371692 1 C s
Vector 126 Occ=0.000000D+00 E= 2.746112D+00
MO Center= -1.5D-01, -1.9D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.651090 6 H s 166 -2.298110 9 H s
39 2.225751 2 C s 64 -2.214025 3 Cl s
109 1.858338 4 C s 42 1.429672 2 C pz
14 -1.422105 1 C s 12 -1.204031 1 C py
101 -1.165109 4 C s 40 1.109300 2 C px
Vector 127 Occ=0.000000D+00 E= 2.800194D+00
MO Center= -3.2D-02, -8.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.120359 2 C s 126 2.278471 5 H s
64 -2.070519 3 Cl s 146 -1.775781 7 H s
109 -1.569896 4 C s 14 -1.481948 1 C s
12 1.330688 1 C py 176 1.230293 10 H s
166 1.202552 9 H s 10 1.077957 1 C s
Vector 128 Occ=0.000000D+00 E= 2.837625D+00
MO Center= 4.2D-02, -7.7D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.779955 3 Cl s 136 -2.627200 6 H s
176 2.113842 10 H s 101 1.885640 4 C s
146 1.710584 7 H s 12 -1.329746 1 C py
43 1.300261 2 C s 119 1.247540 4 C dxx
126 -1.173155 5 H s 106 1.158973 4 C px
Vector 129 Occ=0.000000D+00 E= 2.897243D+00
MO Center= 4.2D-01, -1.3D+00, -5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.061787 6 H s 126 -2.974601 5 H s
39 -2.756252 2 C s 106 -2.683854 4 C px
110 1.691855 4 C px 64 1.556050 3 Cl s
138 -1.488202 6 H s 146 -1.447877 7 H s
102 -1.396502 4 C px 107 -1.178442 4 C py
Vector 130 Occ=0.000000D+00 E= 2.962173D+00
MO Center= -3.3D-01, -5.7D-01, -7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.348031 1 C s 43 -3.081099 2 C s
176 3.071564 10 H s 166 2.587551 9 H s
10 -2.239763 1 C s 40 -1.812910 2 C px
109 1.559177 4 C s 126 1.528550 5 H s
42 1.486585 2 C pz 44 1.456302 2 C px
Vector 131 Occ=0.000000D+00 E= 2.967289D+00
MO Center= -5.9D-01, -5.3D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.706946 2 C s 14 4.535732 1 C s
156 3.162097 8 H s 176 -2.868006 10 H s
126 2.736414 5 H s 101 -2.049284 4 C s
6 -1.613564 1 C s 122 -1.560103 4 C dyy
35 1.538067 2 C s 146 1.505374 7 H s
Vector 132 Occ=0.000000D+00 E= 3.030046D+00
MO Center= -4.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.005178 1 C s 156 -2.656938 8 H s
166 -1.646748 9 H s 105 -1.081810 4 C s
146 -1.063794 7 H s 136 1.045906 6 H s
122 -0.978514 4 C dyy 164 0.954211 8 H pz
43 0.937747 2 C s 6 0.882649 1 C s
Vector 133 Occ=0.000000D+00 E= 3.145170D+00
MO Center= -4.6D-01, -7.0D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.397289 7 H s 43 1.971079 2 C s
136 1.575491 6 H s 105 -1.462531 4 C s
10 -1.297116 1 C s 12 -1.233043 1 C py
80 -1.174614 3 Cl s 126 1.098709 5 H s
14 -0.777226 1 C s 25 0.752362 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.185623D+00
MO Center= -4.1D-01, -8.8D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.237513 2 C s 109 -2.083735 4 C s
64 -1.579123 3 Cl s 10 1.434348 1 C s
146 -1.286886 7 H s 176 1.197809 10 H s
156 1.089887 8 H s 115 -1.083605 4 C dxz
166 -1.088138 9 H s 13 -1.039502 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.232516D+00
MO Center= -7.6D-01, -8.3D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.742993 8 H s 166 -1.317948 9 H s
26 1.248266 1 C dxz 64 0.980792 3 Cl s
13 -0.912419 1 C pz 28 0.876880 1 C dyz
20 -0.843887 1 C dxz 109 0.834315 4 C s
43 -0.796243 2 C s 115 0.767010 4 C dxz
Vector 136 Occ=0.000000D+00 E= 3.235365D+00
MO Center= -4.8D-01, -4.7D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.887736 9 H s 126 1.745801 5 H s
10 -1.362224 1 C s 109 -1.227908 4 C s
176 -1.093788 10 H s 103 1.021879 4 C py
156 0.951572 8 H s 25 -0.895087 1 C dxy
122 -0.887628 4 C dyy 41 0.848600 2 C py
Vector 137 Occ=0.000000D+00 E= 3.294692D+00
MO Center= 1.8D-01, -1.4D+00, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.003872 2 C s 109 -3.459807 4 C s
10 -3.435046 1 C s 14 -2.211665 1 C s
120 1.925077 4 C dxy 40 -1.809238 2 C px
105 1.438788 4 C s 176 1.390218 10 H s
127 1.227472 5 H s 126 -1.109339 5 H s
Vector 138 Occ=0.000000D+00 E= 3.351056D+00
MO Center= 2.0D-01, -1.2D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.961533 2 C s 42 -2.028845 2 C pz
14 -1.691195 1 C s 39 -1.638934 2 C s
176 -1.576698 10 H s 117 -1.224160 4 C dyz
35 1.206266 2 C s 177 -1.103222 10 H s
123 1.089307 4 C dyz 58 0.947359 2 C dzz
Vector 139 Occ=0.000000D+00 E= 3.408400D+00
MO Center= -1.7D-01, -8.2D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.909288 2 C s 10 2.716997 1 C s
105 -2.264983 4 C s 109 2.063013 4 C s
39 1.624923 2 C s 35 -1.502299 2 C s
11 1.317988 1 C px 42 1.240497 2 C pz
53 -1.216456 2 C dxx 64 -1.114799 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.421702D+00
MO Center= -8.3D-03, -9.0D-01, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.416732 2 C s 105 -4.699516 4 C s
176 2.221285 10 H s 42 1.985889 2 C pz
43 1.990198 2 C s 101 1.683372 4 C s
107 -1.582286 4 C py 6 -1.560217 1 C s
10 -1.488774 1 C s 106 1.422799 4 C px
Vector 141 Occ=0.000000D+00 E= 3.455072D+00
MO Center= -1.9D-01, -4.5D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.663546 1 C s 41 -2.273566 2 C py
57 -2.014020 2 C dyz 6 -2.000778 1 C s
39 -1.905802 2 C s 105 -1.620278 4 C s
29 -1.431048 1 C dzz 156 1.360623 8 H s
146 1.350626 7 H s 38 -1.318101 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.484166D+00
MO Center= -1.0D+00, -3.7D-01, -4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.066419 1 C s 39 -3.138975 2 C s
11 2.627786 1 C px 40 2.163432 2 C px
109 2.048253 4 C s 126 -2.052295 5 H s
43 -1.958677 2 C s 136 -1.869942 6 H s
27 -1.713305 1 C dyy 7 1.646176 1 C px
Vector 143 Occ=0.000000D+00 E= 3.515255D+00
MO Center= -8.2D-01, -6.2D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.297860 4 C s 41 1.850941 2 C py
176 -1.492011 10 H s 43 -1.452953 2 C s
10 -1.421492 1 C s 28 1.338493 1 C dyz
40 -1.336275 2 C px 55 -1.281152 2 C dxz
14 1.225507 1 C s 107 1.137257 4 C py
Vector 144 Occ=0.000000D+00 E= 3.542045D+00
MO Center= -8.7D-01, -4.6D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.374514 2 C s 39 -2.853115 2 C s
10 2.403863 1 C s 41 1.787769 2 C py
109 -1.579738 4 C s 166 -1.542370 9 H s
26 1.260642 1 C dxz 9 -1.245494 1 C pz
12 -1.225742 1 C py 11 1.146354 1 C px
Vector 145 Occ=0.000000D+00 E= 3.556281D+00
MO Center= -7.5D-01, -3.7D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.202564 2 C s 109 -2.996247 4 C s
40 -2.430383 2 C px 42 -2.039352 2 C pz
13 1.975395 1 C pz 176 -1.495628 10 H s
53 1.409226 2 C dxx 46 1.362235 2 C pz
156 -1.320786 8 H s 136 -1.259902 6 H s
Vector 146 Occ=0.000000D+00 E= 3.602431D+00
MO Center= -2.4D-01, -4.5D-01, -5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.397388 2 C s 14 -3.368008 1 C s
6 2.675688 1 C s 39 2.507360 2 C s
146 -2.263344 7 H s 176 -2.004004 10 H s
27 1.625398 1 C dyy 55 1.622324 2 C dxz
105 -1.601257 4 C s 126 1.581843 5 H s
Vector 147 Occ=0.000000D+00 E= 3.617868D+00
MO Center= -1.2D-01, -5.8D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.835899 2 C dxz 54 -1.510920 2 C dxy
14 1.481888 1 C s 39 -1.309444 2 C s
176 1.287777 10 H s 102 -1.219822 4 C px
146 1.105320 7 H s 12 -1.063612 1 C py
41 1.058098 2 C py 25 -1.052502 1 C dxy
Vector 148 Occ=0.000000D+00 E= 3.662997D+00
MO Center= -2.2D-01, -5.0D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.833698 2 C s 54 -2.717935 2 C dxy
105 -2.347657 4 C s 107 -1.848506 4 C py
146 -1.617619 7 H s 109 1.593169 4 C s
41 -1.582936 2 C py 122 -1.496033 4 C dyy
25 -1.407373 1 C dxy 48 1.309964 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.671597D+00
MO Center= -1.1D+00, -3.5D-01, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.082939 8 H s 9 -2.611573 1 C pz
29 -1.848149 1 C dzz 43 -1.843879 2 C s
164 -1.763738 8 H pz 13 -1.708843 1 C pz
146 -1.652491 7 H s 26 1.503750 1 C dxz
8 1.482712 1 C py 12 1.367583 1 C py
Vector 150 Occ=0.000000D+00 E= 3.700727D+00
MO Center= -8.5D-01, -4.8D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.040091 9 H s 28 -2.708103 1 C dyz
43 2.322901 2 C s 8 2.139650 1 C py
12 1.822240 1 C py 126 1.745771 5 H s
57 1.663017 2 C dyz 9 1.588285 1 C pz
146 -1.350046 7 H s 103 1.320951 4 C py
Vector 151 Occ=0.000000D+00 E= 3.803688D+00
MO Center= -3.5D-01, -6.7D-01, -3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.324308 2 C s 126 -3.056668 5 H s
120 2.783685 4 C dxy 146 -2.775533 7 H s
14 -2.716320 1 C s 176 -2.388964 10 H s
101 2.325352 4 C s 122 2.128414 4 C dyy
55 -2.047301 2 C dxz 109 -1.953021 4 C s
Vector 152 Occ=0.000000D+00 E= 3.822602D+00
MO Center= -1.7D+00, -4.7D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.869400 4 C px 126 0.809627 5 H s
136 -0.705959 6 H s 160 0.678089 8 H py
43 0.657857 2 C s 151 -0.639145 7 H pz
122 -0.596352 4 C dyy 120 -0.593039 4 C dxy
154 0.530489 7 H pz 163 -0.526554 8 H py
Vector 153 Occ=0.000000D+00 E= 3.841106D+00
MO Center= -6.5D-02, -9.8D-01, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.413739 2 C s 109 -4.368580 4 C s
136 -4.385997 6 H s 39 -3.801818 2 C s
119 3.571681 4 C dxx 58 2.590574 2 C dzz
101 2.540076 4 C s 176 -2.440802 10 H s
35 2.422447 2 C s 14 -2.354972 1 C s
Vector 154 Occ=0.000000D+00 E= 3.931610D+00
MO Center= -3.4D-01, -1.2D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.768609 2 C s 109 -2.458822 4 C s
14 -2.430426 1 C s 39 1.910355 2 C s
10 -1.691772 1 C s 105 -1.063951 4 C s
127 0.832907 5 H s 106 0.799080 4 C px
156 0.681690 8 H s 80 -0.658133 3 Cl s
Vector 155 Occ=0.000000D+00 E= 3.941245D+00
MO Center= -5.0D-01, -1.1D+00, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.791827 1 C s 43 -2.456648 2 C s
39 -1.024599 2 C s 105 0.953472 4 C s
11 -0.866489 1 C px 7 -0.708378 1 C px
55 0.676501 2 C dxz 57 0.660194 2 C dyz
146 -0.642349 7 H s 6 0.638419 1 C s
Vector 156 Occ=0.000000D+00 E= 3.957773D+00
MO Center= -2.0D-01, -1.7D+00, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.359810 1 C s 176 1.172359 10 H s
10 -1.135557 1 C s 11 -1.119038 1 C px
105 0.936167 4 C s 40 -0.920359 2 C px
131 -0.905042 5 H pz 42 0.896183 2 C pz
109 -0.890694 4 C s 57 0.726182 2 C dyz
Vector 157 Occ=0.000000D+00 E= 3.971974D+00
MO Center= 1.1D+00, -1.6D+00, 3.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.511477 2 C s 109 -2.059335 4 C s
80 -1.802654 3 Cl s 14 0.994250 1 C s
141 -0.999132 6 H pz 144 0.899092 6 H pz
115 0.802884 4 C dxz 46 0.762527 2 C pz
121 -0.731018 4 C dxz 11 -0.585845 1 C px
Vector 158 Occ=0.000000D+00 E= 4.038045D+00
MO Center= -1.1D+00, -5.7D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.182411 2 C s 14 -2.890485 1 C s
105 -2.105133 4 C s 39 1.880076 2 C s
35 -1.040064 2 C s 80 -0.970838 3 Cl s
11 0.937525 1 C px 146 0.833846 7 H s
46 0.821791 2 C pz 7 0.800555 1 C px
Vector 159 Occ=0.000000D+00 E= 4.061101D+00
MO Center= -1.0D+00, -3.8D-01, -5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.196790 4 C s 146 1.092868 7 H s
120 -0.913466 4 C dxy 136 -0.915071 6 H s
14 -0.870498 1 C s 64 0.845352 3 Cl s
54 -0.802894 2 C dxy 42 -0.781925 2 C pz
46 -0.762572 2 C pz 126 0.720576 5 H s
Vector 160 Occ=0.000000D+00 E= 4.087446D+00
MO Center= 3.3D-02, -9.2D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.475018 2 C s 105 -2.371961 4 C s
14 2.004509 1 C s 43 -1.451716 2 C s
107 -1.427913 4 C py 41 -1.292999 2 C py
35 -1.126381 2 C s 176 1.026377 10 H s
58 -0.882909 2 C dzz 42 0.870932 2 C pz
Vector 161 Occ=0.000000D+00 E= 4.116104D+00
MO Center= -5.5D-01, -2.5D-01, -8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.965139 2 C s 136 -1.467329 6 H s
119 1.285384 4 C dxx 40 1.126299 2 C px
41 1.128076 2 C py 166 0.947696 9 H s
146 0.910420 7 H s 64 -0.899970 3 Cl s
14 -0.888491 1 C s 102 0.869859 4 C px
Vector 162 Occ=0.000000D+00 E= 4.128198D+00
MO Center= -1.6D+00, -1.6D-01, -9.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.379293 1 C pz 43 1.225107 2 C s
154 -0.814259 7 H pz 151 0.794444 7 H pz
10 0.787200 1 C s 157 -0.739987 8 H s
136 -0.590091 6 H s 174 -0.585732 9 H pz
26 -0.557950 1 C dxz 171 0.560651 9 H pz
Vector 163 Occ=0.000000D+00 E= 4.139597D+00
MO Center= -1.5D-01, -4.0D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.806751 2 C py 10 -1.073301 1 C s
14 0.965542 1 C s 40 -0.958853 2 C px
176 -0.823901 10 H s 182 0.788259 10 H px
42 -0.752949 2 C pz 105 0.683970 4 C s
179 -0.670112 10 H px 183 -0.664179 10 H py
Vector 164 Occ=0.000000D+00 E= 4.190166D+00
MO Center= -4.9D-01, -7.9D-01, -4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.999939 1 C s 136 1.364453 6 H s
126 0.953200 5 H s 119 -0.948385 4 C dxx
12 -0.931996 1 C py 39 -0.927922 2 C s
10 0.905487 1 C s 40 0.819201 2 C px
106 -0.809646 4 C px 103 0.792390 4 C py
Vector 165 Occ=0.000000D+00 E= 4.246836D+00
MO Center= -7.3D-01, -8.6D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.631254 2 C s 43 4.437211 2 C s
105 -4.157955 4 C s 10 -2.131665 1 C s
80 -1.840313 3 Cl s 126 1.604642 5 H s
41 -1.472508 2 C py 35 -1.367504 2 C s
109 -1.263007 4 C s 11 -1.229884 1 C px
Vector 166 Occ=0.000000D+00 E= 4.304803D+00
MO Center= -1.4D+00, -6.3D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.920220 1 C s 14 2.188016 1 C s
64 -1.411186 3 Cl s 136 1.316183 6 H s
156 -1.267319 8 H s 109 -1.257257 4 C s
119 -1.197624 4 C dxx 11 1.167790 1 C px
166 -1.082013 9 H s 7 -1.059678 1 C px
Vector 167 Occ=0.000000D+00 E= 4.529767D+00
MO Center= -2.1D-01, -8.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.714247 1 C s 64 2.191667 3 Cl s
43 2.133338 2 C s 80 -1.737438 3 Cl s
105 1.616787 4 C s 63 1.427969 3 Cl s
126 -1.414341 5 H s 136 -1.209947 6 H s
119 1.081432 4 C dxx 177 -1.059037 10 H s
Vector 168 Occ=0.000000D+00 E= 4.592505D+00
MO Center= 5.3D-01, 9.4D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.076111 3 Cl s 63 6.802525 3 Cl s
90 -4.297113 3 Cl dxx 93 -4.237384 3 Cl dyy
95 -4.257953 3 Cl dzz 62 -3.672214 3 Cl s
87 -3.209705 3 Cl dyy 84 -3.193116 3 Cl dxx
89 -3.206858 3 Cl dzz 109 3.106876 4 C s
Vector 169 Occ=0.000000D+00 E= 4.798573D+00
MO Center= -1.9D-01, -1.0D+00, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.562145 2 C px 43 1.455933 2 C s
103 -1.295481 4 C py 7 1.254354 1 C px
40 1.225965 2 C px 109 -1.199842 4 C s
37 -0.965008 2 C py 6 0.929613 1 C s
24 0.862396 1 C dxx 122 -0.856458 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.900511D+00
MO Center= 2.2D-01, -1.2D+00, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.597018 2 C s 14 -2.557429 1 C s
109 -1.551733 4 C s 136 1.012285 6 H s
127 0.945544 5 H s 103 -0.933433 4 C py
110 0.917539 4 C px 114 0.908569 4 C dxy
101 -0.835703 4 C s 39 -0.763080 2 C s
Vector 171 Occ=0.000000D+00 E= 4.934600D+00
MO Center= 4.6D-01, -9.8D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.477414 2 C s 64 1.124316 3 Cl s
102 1.085384 4 C px 101 -0.994285 4 C s
80 -0.968076 3 Cl s 126 0.945249 5 H s
177 -0.919292 10 H s 110 -0.908126 4 C px
119 -0.896837 4 C dxx 10 0.889667 1 C s
Vector 172 Occ=0.000000D+00 E= 5.016573D+00
MO Center= -1.7D+00, -5.8D-01, -5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.683677 2 C s 166 -1.259756 9 H s
9 -1.186721 1 C pz 22 1.144671 1 C dyz
8 -1.045342 1 C py 80 -0.917774 3 Cl s
14 -0.759657 1 C s 39 -0.730234 2 C s
170 -0.704332 9 H py 20 0.698317 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.046827D+00
MO Center= -1.7D+00, -1.5D-02, -3.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.918009 2 C s 109 -2.511244 4 C s
8 1.244266 1 C py 39 -1.239764 2 C s
146 -1.197337 7 H s 14 -1.071745 1 C s
9 -1.010017 1 C pz 54 0.869142 2 C dxy
150 0.859653 7 H py 156 0.827990 8 H s
Vector 174 Occ=0.000000D+00 E= 8.675538D+00
MO Center= 4.4D-01, -1.3D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.261877 4 C s 43 5.719187 2 C s
105 -5.551950 4 C s 39 -4.145907 2 C s
113 2.907743 4 C dxx 116 2.916654 4 C dyy
118 2.894112 4 C dzz 14 -2.877579 1 C s
35 -2.509718 2 C s 119 2.198062 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.784019D+00
MO Center= -4.0D-01, -4.3D-01, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.629946 2 C s 35 4.602419 2 C s
6 3.921762 1 C s 105 -3.754460 4 C s
43 -3.314323 2 C s 10 2.878517 1 C s
47 -2.551403 2 C dxx 52 -2.525379 2 C dzz
50 -2.486501 2 C dyy 53 -2.400638 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.819897D+00
MO Center= -1.1D+00, -4.0D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.469067 1 C s 6 5.190055 1 C s
39 -5.116704 2 C s 105 2.795494 4 C s
21 -2.723571 1 C dyy 23 -2.722979 1 C dzz
18 -2.661037 1 C dxx 35 -2.442872 2 C s
27 -2.397308 1 C dyy 29 -2.398707 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.440928D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.983292 3 Cl s 63 4.803904 3 Cl s
61 -3.153987 3 Cl s 84 -2.575402 3 Cl dxx
87 -2.578871 3 Cl dyy 89 -2.576479 3 Cl dzz
90 -1.994890 3 Cl dxx 95 -1.990572 3 Cl dzz
93 -1.978856 3 Cl dyy 62 1.375336 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613489D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.859079 3 Cl pz 67 2.834633 3 Cl pz
73 -2.037728 3 Cl pz 43 1.653154 2 C s
69 -1.658063 3 Cl py 66 -1.643770 3 Cl py
72 1.179864 3 Cl py 76 1.116377 3 Cl pz
68 -1.016883 3 Cl px 65 -1.008142 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.616827D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.026476 3 Cl px 65 3.001315 3 Cl px
71 -2.159397 3 Cl px 69 -1.674586 3 Cl py
66 -1.660812 3 Cl py 72 1.196975 3 Cl py
74 1.184221 3 Cl px 75 -0.665948 3 Cl py
109 -0.599251 4 C s 77 -0.566830 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.727692D+01
MO Center= 5.7D-01, 1.0D+00, 5.6D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.614648 3 Cl py 69 2.609458 3 Cl py
72 -2.038422 3 Cl py 39 2.004718 2 C s
67 2.006339 3 Cl pz 70 2.002163 3 Cl pz
43 -1.564254 2 C s 73 -1.566891 3 Cl pz
75 1.504281 3 Cl py 65 1.375777 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.463181D+01
MO Center= 5.0D-01, -1.4D+00, -1.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.266970 4 C s 101 5.728703 4 C s
43 -5.694483 2 C s 97 -4.231354 4 C s
39 3.301656 2 C s 14 3.158943 1 C s
118 -2.576185 4 C dzz 116 -2.552592 4 C dyy
113 -2.530250 4 C dxx 124 -2.529889 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.501441D+01
MO Center= -1.3D+00, -3.0D-01, -4.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.654110 1 C s 6 5.526342 1 C s
2 -4.173834 1 C s 39 3.950258 2 C s
43 -3.089557 2 C s 18 -2.557359 1 C dxx
24 -2.569750 1 C dxx 21 -2.526108 1 C dyy
23 -2.530666 1 C dzz 27 -2.450058 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535770D+01
MO Center= -2.0D-01, -4.1D-01, -5.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.506181 2 C s 10 -5.524911 1 C s
105 -4.349808 4 C s 35 4.161932 2 C s
31 -3.986692 2 C s 56 -2.984944 2 C dyy
58 -2.997098 2 C dzz 53 -2.969601 2 C dxx
52 -2.457188 2 C dzz 50 -2.431986 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214114D+02
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978656 3 Cl s 61 -1.764216 3 Cl s
59 -1.555368 3 Cl s 64 1.145367 3 Cl s
63 1.091080 3 Cl s 62 0.779537 3 Cl s
84 -0.618374 3 Cl dxx 87 -0.619106 3 Cl dyy
89 -0.618563 3 Cl dzz 90 -0.453044 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026535D+02
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411442 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061859D+01
MO Center= -3.9D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566573 2 C s 31 0.453172 2 C s
39 0.068446 2 C s 35 0.025900 2 C s
43 -0.025393 2 C s
Vector 3 Occ=1.000000D+00 E=-1.055980D+01
MO Center= 5.6D-01, -1.6D+00, -9.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566424 4 C s 97 0.452731 4 C s
105 0.055925 4 C s 101 0.033358 4 C s
43 -0.027485 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054814D+01
MO Center= -1.6D+00, -2.9D-01, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453571 1 C s
10 0.054308 1 C s 6 0.030553 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796006D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615781 3 Cl s 61 0.498243 3 Cl s
60 -0.327485 3 Cl s 59 -0.121962 3 Cl s
64 0.025326 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.520098D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.847014 3 Cl py 67 0.788245 3 Cl pz
65 0.440632 3 Cl px 69 0.229611 3 Cl py
70 0.213674 3 Cl pz 68 0.119447 3 Cl px
72 0.031801 3 Cl py 73 0.029470 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514492D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.102529 3 Cl px 67 -0.563218 3 Cl pz
68 0.298739 3 Cl px 70 -0.152606 3 Cl pz
66 -0.049327 3 Cl py 71 0.039755 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.514374D+00
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.902260 3 Cl py 67 -0.771900 3 Cl pz
65 -0.353941 3 Cl px 69 0.244475 3 Cl py
70 -0.209148 3 Cl pz 68 -0.095902 3 Cl px
72 0.032652 3 Cl py 73 -0.027788 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.603297D-01
MO Center= 1.1D-01, 2.1D-01, -1.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.443835 3 Cl s 35 0.318351 2 C s
62 -0.260066 3 Cl s 6 0.154648 1 C s
64 0.151464 3 Cl s 61 -0.135404 3 Cl s
101 0.115225 4 C s 31 -0.109078 2 C s
80 0.088855 3 Cl s 105 0.076809 4 C s
Vector 10 Occ=1.000000D+00 E=-8.493009D-01
MO Center= -2.6D-01, 1.3D-01, -3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.469269 3 Cl s 6 -0.279079 1 C s
62 -0.274362 3 Cl s 64 0.191677 3 Cl s
35 -0.182632 2 C s 61 -0.142985 3 Cl s
101 -0.126040 4 C s 2 0.099501 1 C s
10 -0.090029 1 C s 43 0.080804 2 C s
Vector 11 Occ=1.000000D+00 E=-7.710343D-01
MO Center= -3.5D-01, -8.1D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.318245 4 C s 6 0.297407 1 C s
105 -0.170509 4 C s 35 -0.136522 2 C s
97 0.118272 4 C s 63 0.114778 3 Cl s
10 0.105987 1 C s 2 -0.104040 1 C s
36 -0.096053 2 C px 37 0.078391 2 C py
Vector 12 Occ=1.000000D+00 E=-6.602070D-01
MO Center= 2.8D-02, -7.2D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.299507 2 C s 101 -0.239927 4 C s
63 -0.150859 3 Cl s 105 -0.134035 4 C s
6 -0.131345 1 C s 39 0.118132 2 C s
176 0.116848 10 H s 175 0.105069 10 H s
64 -0.098703 3 Cl s 126 -0.096997 5 H s
Vector 13 Occ=1.000000D+00 E=-5.453977D-01
MO Center= -2.8D-01, -5.1D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.162497 2 C pz 136 -0.148439 6 H s
102 -0.142833 4 C px 43 -0.141087 2 C s
146 -0.123904 7 H s 9 0.122553 1 C pz
42 0.114030 2 C pz 176 -0.111144 10 H s
37 -0.107507 2 C py 34 0.105983 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.291786D-01
MO Center= -2.6D-01, -5.6D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.166119 3 Cl py 64 0.143731 3 Cl s
38 -0.136422 2 C pz 9 -0.130956 1 C pz
102 -0.128628 4 C px 126 0.128656 5 H s
136 -0.114578 6 H s 66 -0.108291 3 Cl py
8 -0.106610 1 C py 63 0.103492 3 Cl s
Vector 15 Occ=1.000000D+00 E=-5.082207D-01
MO Center= -4.9D-01, -8.1D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.175627 4 C py 126 -0.160993 5 H s
8 -0.152839 1 C py 36 0.146591 2 C px
166 0.145440 9 H s 74 0.135199 3 Cl px
37 -0.132756 2 C py 99 0.125918 4 C py
7 -0.120629 1 C px 125 -0.112635 5 H s
Vector 16 Occ=1.000000D+00 E=-4.506913D-01
MO Center= -7.1D-01, -4.9D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.186068 1 C pz 156 0.184557 8 H s
36 0.157730 2 C px 7 -0.145435 1 C px
13 0.138859 1 C pz 155 0.136260 8 H s
43 0.133423 2 C s 40 0.130918 2 C px
5 0.127820 1 C pz 76 -0.123702 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.405994D-01
MO Center= -7.0D-01, -4.3D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.196142 1 C py 146 0.195657 7 H s
12 0.155191 1 C py 102 -0.151473 4 C px
145 0.145547 7 H s 136 -0.142567 6 H s
37 -0.135673 2 C py 4 0.134392 1 C py
36 0.112634 2 C px 98 -0.107579 4 C px
Vector 18 Occ=1.000000D+00 E=-4.260704D-01
MO Center= -1.7D-01, 4.2D-02, -3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.275013 3 Cl py 76 0.232078 3 Cl pz
66 -0.175722 3 Cl py 64 0.148650 3 Cl s
67 -0.148430 3 Cl pz 166 -0.139468 9 H s
78 0.132548 3 Cl py 38 -0.131151 2 C pz
72 0.130316 3 Cl py 37 -0.123267 2 C py
Vector 19 Occ=1.000000D+00 E=-3.596290D-01
MO Center= 4.6D-01, 8.3D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.465622 3 Cl px 77 0.327142 3 Cl px
65 -0.285945 3 Cl px 75 -0.254624 3 Cl py
71 0.217492 3 Cl px 78 -0.183202 3 Cl py
66 0.156073 3 Cl py 72 -0.118551 3 Cl py
76 0.088809 3 Cl pz 138 0.083415 6 H s
Vector 20 Occ=1.000000D+00 E=-3.567869D-01
MO Center= 4.9D-01, 8.3D-01, 4.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.409205 3 Cl pz 79 0.288039 3 Cl pz
75 -0.260201 3 Cl py 67 -0.250882 3 Cl pz
74 -0.220992 3 Cl px 73 0.190995 3 Cl pz
78 -0.174135 3 Cl py 66 0.159389 3 Cl py
77 -0.152432 3 Cl px 176 0.139035 10 H s
Vector 21 Occ=0.000000D+00 E=-4.885972D-02
MO Center= 4.9D-01, -1.4D+00, -7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.831773 2 C s 80 -1.152161 3 Cl s
14 -0.605870 1 C s 46 0.559102 2 C pz
109 -0.453532 4 C s 112 0.427806 4 C pz
108 0.393588 4 C pz 82 0.307389 3 Cl py
178 0.252172 10 H s 45 0.239580 2 C py
Vector 22 Occ=0.000000D+00 E=-2.762430D-03
MO Center= -9.0D-01, -1.2D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.564837 1 C s 43 -3.865581 2 C s
109 2.408325 4 C s 168 -1.421677 9 H s
178 -1.361936 10 H s 46 -1.091117 2 C pz
80 1.076212 3 Cl s 128 -1.050385 5 H s
44 1.018501 2 C px 158 -0.779558 8 H s
Vector 23 Occ=0.000000D+00 E= 1.815996D-02
MO Center= -4.2D-01, -1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.347087 2 C s 14 -2.924633 1 C s
178 -2.873988 10 H s 109 -2.336460 4 C s
128 2.345391 5 H s 148 -1.205436 7 H s
80 -1.007130 3 Cl s 158 0.929477 8 H s
15 -0.861551 1 C px 46 -0.585304 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.961585D-02
MO Center= -1.5D-01, -9.5D-01, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.582806 1 C s 43 -3.741232 2 C s
138 2.676535 6 H s 148 -1.997460 7 H s
178 1.587178 10 H s 168 -1.555435 9 H s
110 -1.355325 4 C px 44 0.962615 2 C px
109 -0.874613 4 C s 46 0.743714 2 C pz
Vector 25 Occ=0.000000D+00 E= 3.024808D-02
MO Center= -1.4D+00, -8.0D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.645294 8 H s 168 -2.489883 9 H s
138 2.355538 6 H s 128 -2.055118 5 H s
148 1.865751 7 H s 14 -1.713268 1 C s
43 1.535705 2 C s 178 -1.389553 10 H s
110 -1.302139 4 C px 44 0.901334 2 C px
Vector 26 Occ=0.000000D+00 E= 3.985840D-02
MO Center= 1.4D-01, 2.0D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.205434 2 C s 109 -4.638421 4 C s
80 -3.789298 3 Cl s 14 -3.382567 1 C s
138 2.511515 6 H s 148 1.809242 7 H s
158 -1.693909 8 H s 46 1.594577 2 C pz
111 -1.298915 4 C py 178 -1.297546 10 H s
Vector 27 Occ=0.000000D+00 E= 5.020628D-02
MO Center= -6.1D-01, -1.6D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.224290 2 C s 109 -7.271241 4 C s
148 4.084877 7 H s 158 -3.314381 8 H s
14 -2.888962 1 C s 128 2.613611 5 H s
45 -2.247304 2 C py 110 2.136604 4 C px
80 1.898401 3 Cl s 16 -1.546449 1 C py
Vector 28 Occ=0.000000D+00 E= 5.117044D-02
MO Center= -2.8D-01, -9.8D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.438550 5 H s 138 -4.132604 6 H s
168 -4.001274 9 H s 110 2.691955 4 C px
148 2.319070 7 H s 14 2.175974 1 C s
16 -1.666172 1 C py 178 1.660088 10 H s
43 -1.135982 2 C s 46 1.081813 2 C pz
Vector 29 Occ=0.000000D+00 E= 7.306779D-02
MO Center= -5.2D-01, -3.3D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.224406 2 C s 109 -11.562555 4 C s
14 -10.024008 1 C s 15 -4.042142 1 C px
46 3.652241 2 C pz 178 3.307734 10 H s
45 -3.264358 2 C py 111 -2.925704 4 C py
44 -2.630204 2 C px 168 -2.612135 9 H s
Vector 30 Occ=0.000000D+00 E= 8.123521D-02
MO Center= -1.9D-02, -7.5D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.183701 2 C s 45 -3.358002 2 C py
111 -2.697289 4 C py 128 -2.695412 5 H s
14 -2.568110 1 C s 109 -2.064451 4 C s
16 1.828070 1 C py 158 1.805976 8 H s
80 1.771899 3 Cl s 17 -1.201576 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.703739D-02
MO Center= 1.8D-01, -5.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.428163 2 C s 109 -9.554747 4 C s
14 -8.687335 1 C s 80 -4.212624 3 Cl s
46 3.205666 2 C pz 111 -2.320559 4 C py
178 2.251135 10 H s 15 -2.173865 1 C px
44 -1.903798 2 C px 110 1.825080 4 C px
Vector 32 Occ=0.000000D+00 E= 1.084531D-01
MO Center= -5.7D-01, 2.5D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.927234 2 C s 14 -11.166688 1 C s
109 -10.621608 4 C s 45 -4.562482 2 C py
15 -3.959373 1 C px 168 3.470552 9 H s
158 -3.067928 8 H s 17 2.723727 1 C pz
16 2.564004 1 C py 110 2.424166 4 C px
Vector 33 Occ=0.000000D+00 E= 1.141938D-01
MO Center= -5.3D-01, -7.2D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.317239 4 C s 14 -5.913508 1 C s
45 4.457613 2 C py 15 -4.355359 1 C px
44 -4.185689 2 C px 111 3.117061 4 C py
43 -2.690443 2 C s 168 -2.537340 9 H s
158 -2.408126 8 H s 110 -2.267901 4 C px
Vector 34 Occ=0.000000D+00 E= 1.175602D-01
MO Center= 3.2D-01, -8.9D-02, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.566191 1 C s 44 10.558860 2 C px
109 -9.383749 4 C s 43 -6.045928 2 C s
15 4.420582 1 C px 45 -3.428994 2 C py
111 -3.256402 4 C py 112 1.788862 4 C pz
168 1.657444 9 H s 128 -1.626962 5 H s
Vector 35 Occ=0.000000D+00 E= 1.192900D-01
MO Center= 2.0D-01, -8.0D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.887101 4 C s 128 -4.539113 5 H s
80 -3.959934 3 Cl s 14 2.774533 1 C s
46 2.675458 2 C pz 45 2.142165 2 C py
44 2.092713 2 C px 111 -2.003394 4 C py
138 -1.951996 6 H s 16 -1.684449 1 C py
Vector 36 Occ=0.000000D+00 E= 1.268907D-01
MO Center= 1.1D-01, 5.0D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.755733 1 C s 109 -12.405488 4 C s
44 6.130337 2 C px 46 6.064333 2 C pz
45 -5.098355 2 C py 111 -4.331734 4 C py
15 3.777756 1 C px 17 -3.636137 1 C pz
158 3.178389 8 H s 16 2.801087 1 C py
Vector 37 Occ=0.000000D+00 E= 1.320959D-01
MO Center= 7.8D-02, -6.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.003351 2 C s 80 -11.037668 3 Cl s
46 6.828175 2 C pz 45 4.777116 2 C py
109 -4.223894 4 C s 14 -3.559445 1 C s
83 2.845916 3 Cl pz 17 -2.762745 1 C pz
112 -2.059761 4 C pz 128 1.758319 5 H s
Vector 38 Occ=0.000000D+00 E= 1.375338D-01
MO Center= -9.8D-01, -3.5D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.386463 1 C s 44 7.179770 2 C px
109 -5.473447 4 C s 178 -4.594521 10 H s
46 -4.520446 2 C pz 111 -3.004670 4 C py
148 -2.414631 7 H s 158 -2.303928 8 H s
168 -1.997918 9 H s 112 1.962823 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.468916D-01
MO Center= -6.3D-02, 3.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.917865 4 C s 43 10.233686 2 C s
128 5.161649 5 H s 168 -4.749085 9 H s
80 -4.004448 3 Cl s 110 3.969923 4 C px
45 -3.422995 2 C py 16 -2.929196 1 C py
14 2.832373 1 C s 82 2.623682 3 Cl py
Vector 40 Occ=0.000000D+00 E= 1.493435D-01
MO Center= -5.4D-01, -3.5D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.762344 1 C s 43 -12.455575 2 C s
178 6.969375 10 H s 46 4.203495 2 C pz
158 -4.021225 8 H s 168 -2.203785 9 H s
138 1.658470 6 H s 110 -1.548316 4 C px
109 -1.435369 4 C s 44 1.342213 2 C px
Vector 41 Occ=0.000000D+00 E= 1.576836D-01
MO Center= 9.7D-01, -1.0D+00, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.233938 1 C s 43 -14.664052 2 C s
138 -9.709952 6 H s 110 8.575754 4 C px
15 6.869008 1 C px 148 4.466586 7 H s
17 3.634780 1 C pz 16 -3.309763 1 C py
80 2.991565 3 Cl s 46 -2.817340 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.633822D-01
MO Center= -2.9D-01, -5.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.110503 2 C s 109 -21.441364 4 C s
111 -9.372685 4 C py 14 -8.345267 1 C s
128 -7.218282 5 H s 148 5.998248 7 H s
80 -5.060808 3 Cl s 138 4.856993 6 H s
44 4.824380 2 C px 16 -2.999221 1 C py
Vector 43 Occ=0.000000D+00 E= 1.836722D-01
MO Center= -5.9D-01, -1.4D+00, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.828077 2 C s 109 -19.554603 4 C s
80 -8.810618 3 Cl s 14 -8.508646 1 C s
110 6.647214 4 C px 128 5.504331 5 H s
158 -5.255822 8 H s 46 4.413116 2 C pz
148 4.021188 7 H s 44 -3.508655 2 C px
Vector 44 Occ=0.000000D+00 E= 1.899396D-01
MO Center= -8.6D-01, -1.0D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.260347 4 C s 80 -10.920068 3 Cl s
14 9.747894 1 C s 43 -9.098445 2 C s
168 7.213255 9 H s 45 6.491931 2 C py
110 -4.305825 4 C px 44 4.263920 2 C px
148 -3.958801 7 H s 16 3.892665 1 C py
Vector 45 Occ=0.000000D+00 E= 2.125221D-01
MO Center= -1.1D+00, -9.4D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.468428 2 C s 14 -16.344156 1 C s
109 -6.899485 4 C s 44 -5.720478 2 C px
15 -5.459922 1 C px 105 -3.449099 4 C s
80 -2.610592 3 Cl s 127 2.568439 5 H s
158 -2.114697 8 H s 128 1.876142 5 H s
Vector 46 Occ=0.000000D+00 E= 2.227348D-01
MO Center= -5.9D-01, -4.0D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.937697 2 C s 14 -30.748835 1 C s
109 -26.608313 4 C s 46 9.931964 2 C pz
80 -8.930216 3 Cl s 44 -8.736841 2 C px
15 -6.953605 1 C px 45 -6.320546 2 C py
178 5.183777 10 H s 110 4.847088 4 C px
Vector 47 Occ=0.000000D+00 E= 2.427145D-01
MO Center= -5.8D-01, -1.4D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.775374 3 Cl s 109 -11.664329 4 C s
43 -10.116536 2 C s 14 9.994674 1 C s
45 -7.494325 2 C py 44 4.573760 2 C px
111 -4.559496 4 C py 46 -4.179418 2 C pz
82 -3.403844 3 Cl py 16 -3.317527 1 C py
Vector 48 Occ=0.000000D+00 E= 2.554334D-01
MO Center= 1.7D-02, -7.0D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.367432 2 C s 110 5.050203 4 C px
14 -3.924913 1 C s 138 -3.609191 6 H s
137 -3.307713 6 H s 105 3.082642 4 C s
177 -2.930666 10 H s 44 -2.592299 2 C px
80 -2.585063 3 Cl s 39 -2.455938 2 C s
Vector 49 Occ=0.000000D+00 E= 2.729394D-01
MO Center= 1.9D-01, -5.7D-01, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.782275 2 C s 14 -14.537626 1 C s
109 -8.027640 4 C s 80 -7.634735 3 Cl s
177 -4.852874 10 H s 44 4.656879 2 C px
110 -4.444172 4 C px 178 -4.330984 10 H s
10 -4.074033 1 C s 111 -4.003215 4 C py
Vector 50 Occ=0.000000D+00 E= 3.008533D-01
MO Center= -5.4D-01, -5.2D-01, -2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.878219 1 C s 109 -10.832236 4 C s
39 -6.636724 2 C s 45 -4.522174 2 C py
10 4.454051 1 C s 44 4.214343 2 C px
105 4.208121 4 C s 15 4.001429 1 C px
157 -3.962484 8 H s 111 -3.680866 4 C py
Vector 51 Occ=0.000000D+00 E= 3.208325D-01
MO Center= -8.4D-01, -7.0D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.576633 1 C s 10 6.583575 1 C s
80 -5.586973 3 Cl s 110 -4.748581 4 C px
147 -4.444339 7 H s 127 -4.067607 5 H s
157 -4.078784 8 H s 45 3.487421 2 C py
167 -3.166763 9 H s 138 2.978559 6 H s
Vector 52 Occ=0.000000D+00 E= 3.335534D-01
MO Center= -1.6D-01, -5.3D-01, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.947089 2 C s 109 -28.466908 4 C s
80 -14.407284 3 Cl s 14 -12.682311 1 C s
110 6.565076 4 C px 39 6.511245 2 C s
177 -5.958894 10 H s 46 5.249634 2 C pz
105 -4.594367 4 C s 10 -4.089189 1 C s
Vector 53 Occ=0.000000D+00 E= 4.145118D-01
MO Center= -5.3D-01, -1.9D-01, -9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.181869 1 C s 105 -7.214846 4 C s
43 -3.960753 2 C s 109 3.670676 4 C s
167 -2.497824 9 H s 6 -2.480049 1 C s
101 2.310003 4 C s 39 1.989078 2 C s
80 1.857540 3 Cl s 168 -1.758485 9 H s
Vector 54 Occ=0.000000D+00 E= 4.262790D-01
MO Center= -2.0D-01, 5.2D-01, 7.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.719562 2 C s 14 -10.655729 1 C s
109 -7.353079 4 C s 39 -3.844318 2 C s
64 3.488942 3 Cl s 80 -3.426936 3 Cl s
10 -3.298572 1 C s 105 -2.269865 4 C s
44 -1.880316 2 C px 157 1.855698 8 H s
Vector 55 Occ=0.000000D+00 E= 4.362043D-01
MO Center= -2.5D-01, -1.5D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.888472 2 C s 109 -13.526989 4 C s
14 -8.040438 1 C s 105 -6.658760 4 C s
46 5.577172 2 C pz 80 -4.923544 3 Cl s
45 -4.475462 2 C py 10 -4.115497 1 C s
110 3.211006 4 C px 44 -3.188267 2 C px
Vector 56 Occ=0.000000D+00 E= 4.423650D-01
MO Center= 5.1D-02, -2.6D-01, 7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.445353 1 C s 44 5.845191 2 C px
109 -5.793183 4 C s 111 -4.778049 4 C py
128 -4.499816 5 H s 110 -3.813628 4 C px
138 2.960461 6 H s 105 2.700066 4 C s
137 2.343572 6 H s 15 2.288142 1 C px
Vector 57 Occ=0.000000D+00 E= 4.745062D-01
MO Center= -1.7D-01, 3.8D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.628624 1 C s 10 4.403391 1 C s
109 3.531701 4 C s 46 -2.788082 2 C pz
158 -2.460964 8 H s 39 -2.184822 2 C s
17 2.163043 1 C pz 105 -2.140488 4 C s
147 -1.790353 7 H s 178 -1.655473 10 H s
Vector 58 Occ=0.000000D+00 E= 4.784987D-01
MO Center= 3.4D-01, -4.0D-01, 1.7D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106714 2 C s 14 -10.208131 1 C s
105 -8.351895 4 C s 80 -4.995551 3 Cl s
39 4.690971 2 C s 10 -3.264930 1 C s
109 2.969958 4 C s 44 -2.881747 2 C px
101 2.634033 4 C s 128 -2.300758 5 H s
Vector 59 Occ=0.000000D+00 E= 4.910853D-01
MO Center= 1.1D-01, 3.4D-01, 2.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.223336 4 C s 43 11.235848 2 C s
10 -3.629058 1 C s 45 -3.122852 2 C py
39 2.300098 2 C s 80 -1.880524 3 Cl s
78 1.618897 3 Cl py 105 1.488530 4 C s
128 1.434025 5 H s 41 1.334932 2 C py
Vector 60 Occ=0.000000D+00 E= 5.029988D-01
MO Center= 1.7D-01, -7.2D-02, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.423549 1 C s 39 -6.334080 2 C s
105 -3.370649 4 C s 109 3.256710 4 C s
138 -3.081836 6 H s 46 2.801064 2 C pz
43 2.697951 2 C s 110 2.280606 4 C px
6 -1.895800 1 C s 14 -1.867174 1 C s
Vector 61 Occ=0.000000D+00 E= 5.141540D-01
MO Center= 1.6D-01, -1.3D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.080912 2 C s 43 -10.770153 2 C s
109 9.047669 4 C s 46 -5.566768 2 C pz
10 -5.190433 1 C s 105 -5.003140 4 C s
14 4.366556 1 C s 35 -3.256364 2 C s
177 -2.419749 10 H s 178 -2.313934 10 H s
Vector 62 Occ=0.000000D+00 E= 5.179622D-01
MO Center= -6.1D-01, 1.2D-02, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.951730 1 C s 14 -9.078856 1 C s
39 -5.841520 2 C s 105 3.861784 4 C s
44 -3.136444 2 C px 43 3.113749 2 C s
6 -2.932048 1 C s 40 2.896153 2 C px
17 1.923882 1 C pz 168 1.733955 9 H s
Vector 63 Occ=0.000000D+00 E= 5.373232D-01
MO Center= 2.5D-01, -1.9D-01, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.750956 2 C s 43 -4.136914 2 C s
44 -2.933068 2 C px 178 2.690286 10 H s
128 2.613315 5 H s 41 -2.190062 2 C py
111 2.055858 4 C py 14 -1.924389 1 C s
107 -1.923891 4 C py 110 1.866083 4 C px
Vector 64 Occ=0.000000D+00 E= 5.541587D-01
MO Center= 1.1D-01, -1.2D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.915451 2 C s 39 8.869919 2 C s
80 -7.286200 3 Cl s 105 -5.391894 4 C s
177 -3.833805 10 H s 14 -3.627590 1 C s
35 -2.682413 2 C s 64 2.180825 3 Cl s
10 -1.932790 1 C s 101 1.870501 4 C s
Vector 65 Occ=0.000000D+00 E= 5.578316D-01
MO Center= 1.7D-01, -7.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.311724 2 C s 14 -10.694019 1 C s
105 -9.309009 4 C s 15 -2.817919 1 C px
80 -2.761720 3 Cl s 101 2.719221 4 C s
137 2.593134 6 H s 148 -2.184738 7 H s
16 2.026781 1 C py 44 -2.024807 2 C px
Vector 66 Occ=0.000000D+00 E= 5.760276D-01
MO Center= -6.1D-01, -4.7D-01, -7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.069631 2 C s 14 -10.291456 1 C s
10 -8.473943 1 C s 109 -6.448027 4 C s
44 -4.598686 2 C px 64 -4.501275 3 Cl s
110 3.318468 4 C px 80 3.272244 3 Cl s
6 3.096884 1 C s 15 -2.849859 1 C px
Vector 67 Occ=0.000000D+00 E= 5.808836D-01
MO Center= -5.9D-01, -1.0D+00, -5.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.329929 2 C s 109 -7.279135 4 C s
10 -6.329967 1 C s 14 -5.105839 1 C s
80 -3.564611 3 Cl s 39 2.984961 2 C s
46 2.863077 2 C pz 167 2.454675 9 H s
13 2.107134 1 C pz 15 -2.031579 1 C px
Vector 68 Occ=0.000000D+00 E= 5.868370D-01
MO Center= -7.5D-01, -7.1D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.435683 2 C s 10 -6.530928 1 C s
43 5.813400 2 C s 105 -5.166260 4 C s
14 -4.353549 1 C s 177 -3.400450 10 H s
64 -2.931374 3 Cl s 35 -2.872481 2 C s
12 -2.519882 1 C py 147 2.257402 7 H s
Vector 69 Occ=0.000000D+00 E= 5.998938D-01
MO Center= -7.5D-01, -4.6D-01, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.459473 2 C s 39 7.517421 2 C s
109 -7.357831 4 C s 105 -4.751629 4 C s
64 -3.863820 3 Cl s 11 -3.841257 1 C px
14 -3.364983 1 C s 111 -2.834583 4 C py
40 -2.424042 2 C px 137 2.339602 6 H s
Vector 70 Occ=0.000000D+00 E= 6.074559D-01
MO Center= -4.7D-01, -8.5D-01, -7.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.121908 1 C s 105 -4.782707 4 C s
157 -3.305680 8 H s 13 2.583717 1 C pz
39 2.172393 2 C s 109 2.020384 4 C s
158 1.752746 8 H s 44 -1.699561 2 C px
127 1.522095 5 H s 6 -1.432402 1 C s
Vector 71 Occ=0.000000D+00 E= 6.136465D-01
MO Center= -2.7D-01, -6.3D-01, -4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.477493 2 C s 109 4.923650 4 C s
43 -4.807572 2 C s 177 -3.386269 10 H s
10 -3.293886 1 C s 46 -2.709249 2 C pz
167 2.422272 9 H s 45 2.160302 2 C py
35 -2.143273 2 C s 42 -1.954348 2 C pz
Vector 72 Occ=0.000000D+00 E= 6.156578D-01
MO Center= -2.0D-01, -4.4D-01, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.865571 2 C s 10 5.691958 1 C s
80 4.559062 3 Cl s 43 -4.079171 2 C s
64 -3.375230 3 Cl s 106 2.357766 4 C px
14 2.275448 1 C s 147 -1.997430 7 H s
105 1.937227 4 C s 11 1.897682 1 C px
Vector 73 Occ=0.000000D+00 E= 6.371054D-01
MO Center= -1.2D-02, -1.8D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.052820 2 C s 109 -12.820104 4 C s
64 -7.972317 3 Cl s 39 5.742315 2 C s
14 -5.179546 1 C s 177 -3.820403 10 H s
63 2.834948 3 Cl s 45 -2.733587 2 C py
107 -2.030072 4 C py 111 -2.012033 4 C py
Vector 74 Occ=0.000000D+00 E= 6.612456D-01
MO Center= 2.3D-01, -1.5D+00, -8.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.049127 2 C s 14 -11.463038 1 C s
109 -11.234971 4 C s 39 6.257087 2 C s
110 5.973088 4 C px 10 -4.958200 1 C s
127 4.876258 5 H s 137 -4.576231 6 H s
80 -4.434118 3 Cl s 44 -4.294203 2 C px
Vector 75 Occ=0.000000D+00 E= 6.776338D-01
MO Center= -3.7D-02, -6.2D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.547094 1 C s 109 -9.111204 4 C s
105 8.760781 4 C s 39 -6.900578 2 C s
80 5.840393 3 Cl s 45 -4.558475 2 C py
64 -4.521699 3 Cl s 41 4.266162 2 C py
107 3.680497 4 C py 43 -3.382284 2 C s
Vector 76 Occ=0.000000D+00 E= 7.005529D-01
MO Center= -6.8D-01, -5.6D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.738626 1 C s 39 6.993144 2 C s
10 6.777927 1 C s 105 -6.453809 4 C s
80 -6.075080 3 Cl s 157 -5.075265 8 H s
147 -4.145689 7 H s 167 -3.269472 9 H s
43 2.985353 2 C s 107 -2.910934 4 C py
Vector 77 Occ=0.000000D+00 E= 7.223195D-01
MO Center= -3.2D-01, -3.3D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.876139 2 C s 14 -13.091734 1 C s
10 11.238109 1 C s 39 -10.373401 2 C s
109 -8.443525 4 C s 40 4.923322 2 C px
11 3.247506 1 C px 15 -3.144569 1 C px
64 -2.914407 3 Cl s 44 -2.755109 2 C px
Vector 78 Occ=0.000000D+00 E= 7.346946D-01
MO Center= -1.7D-01, -9.5D-02, -2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.004726 2 C s 39 -14.353348 2 C s
109 -13.384238 4 C s 80 -8.688099 3 Cl s
105 5.163761 4 C s 35 4.777926 2 C s
64 3.973801 3 Cl s 14 -3.444591 1 C s
46 3.382372 2 C pz 58 2.883581 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.896575D-01
MO Center= -5.9D-02, -1.1D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.033739 1 C s 109 3.608016 4 C s
105 -3.392352 4 C s 40 2.855815 2 C px
12 2.331975 1 C py 107 -2.307092 4 C py
106 -2.240315 4 C px 14 -2.223378 1 C s
111 1.532269 4 C py 136 1.515619 6 H s
Vector 80 Occ=0.000000D+00 E= 8.098067D-01
MO Center= -1.9D-01, 6.9D-02, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.909301 2 C s 14 -10.918625 1 C s
39 -10.545761 2 C s 10 6.819813 1 C s
80 -3.705335 3 Cl s 109 -2.850324 4 C s
64 2.755381 3 Cl s 35 2.736700 2 C s
11 2.390309 1 C px 15 -2.277563 1 C px
Vector 81 Occ=0.000000D+00 E= 8.536519D-01
MO Center= -4.2D-01, -7.2D-01, -6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.350223 2 C s 109 -5.908305 4 C s
39 -3.056557 2 C s 14 -2.865305 1 C s
80 -2.592188 3 Cl s 64 2.238669 3 Cl s
42 -1.835220 2 C pz 105 1.545553 4 C s
177 -1.438600 10 H s 40 -1.370574 2 C px
Vector 82 Occ=0.000000D+00 E= 8.865462D-01
MO Center= 1.2D-02, -3.7D-04, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -7.849132 3 Cl s 39 7.609840 2 C s
43 -6.996580 2 C s 80 3.071510 3 Cl s
63 2.861964 3 Cl s 14 2.165646 1 C s
35 -2.147679 2 C s 78 1.769361 3 Cl py
90 1.753479 3 Cl dxx 95 1.676394 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.062061D-01
MO Center= -9.2D-02, -7.4D-01, -3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.827025 3 Cl s 105 -2.510677 4 C s
110 -1.817387 4 C px 106 1.793861 4 C px
40 -1.784658 2 C px 109 1.750684 4 C s
39 1.698624 2 C s 10 -1.667168 1 C s
41 -1.504791 2 C py 43 -1.461780 2 C s
Vector 84 Occ=0.000000D+00 E= 9.258353D-01
MO Center= -2.9D-01, -1.0D+00, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.413335 2 C s 109 -2.838387 4 C s
39 2.380376 2 C s 106 2.106144 4 C px
40 -2.004938 2 C px 80 -1.828433 3 Cl s
14 -1.652298 1 C s 64 -1.495937 3 Cl s
46 1.448043 2 C pz 105 -1.432635 4 C s
Vector 85 Occ=0.000000D+00 E= 9.776030D-01
MO Center= -2.0D-01, -9.4D-01, -3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.556186 2 C s 10 -5.014336 1 C s
109 -3.528698 4 C s 40 -1.908164 2 C px
14 1.839984 1 C s 11 -1.694372 1 C px
136 -1.138859 6 H s 156 1.140475 8 H s
58 -1.121165 2 C dzz 64 -1.118502 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.011246D+00
MO Center= -3.8D-01, -8.2D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.005779 2 C s 109 -2.300940 4 C s
40 -2.043841 2 C px 42 1.870290 2 C pz
80 -1.514420 3 Cl s 46 1.443897 2 C pz
10 1.390679 1 C s 6 -1.327453 1 C s
177 1.218480 10 H s 176 1.201217 10 H s
Vector 87 Occ=0.000000D+00 E= 1.038526D+00
MO Center= -1.8D-01, -6.7D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.821877 1 C s 43 -3.743780 2 C s
39 -3.545145 2 C s 105 2.435005 4 C s
109 2.277860 4 C s 64 -2.110149 3 Cl s
6 -2.067115 1 C s 80 1.475671 3 Cl s
29 -1.213469 1 C dzz 27 -1.199752 1 C dyy
Vector 88 Occ=0.000000D+00 E= 1.069294D+00
MO Center= -3.1D-01, -6.7D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.783536 2 C s 64 -5.195376 3 Cl s
42 4.156638 2 C pz 105 -3.771419 4 C s
43 3.343251 2 C s 35 -2.257777 2 C s
109 -2.055753 4 C s 14 -2.029700 1 C s
107 -2.001919 4 C py 10 -1.582163 1 C s
Vector 89 Occ=0.000000D+00 E= 1.089344D+00
MO Center= -5.3D-01, -4.5D-01, -5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.312531 2 C s 105 -4.622222 4 C s
14 -4.010727 1 C s 109 -2.489188 4 C s
46 1.882902 2 C pz 42 -1.854899 2 C pz
41 -1.443157 2 C py 13 1.410172 1 C pz
80 -1.394946 3 Cl s 101 1.396597 4 C s
Vector 90 Occ=0.000000D+00 E= 1.123569D+00
MO Center= -5.6D-01, -7.5D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.858057 4 C s 64 -3.679269 3 Cl s
39 3.543938 2 C s 43 -2.604644 2 C s
80 2.455865 3 Cl s 46 -2.351938 2 C pz
13 -2.260033 1 C pz 42 2.198656 2 C pz
14 -2.150910 1 C s 40 1.925505 2 C px
Vector 91 Occ=0.000000D+00 E= 1.153814D+00
MO Center= -2.8D-01, -6.3D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.781180 2 C s 42 -3.621291 2 C pz
64 -3.594264 3 Cl s 41 3.548727 2 C py
109 -3.297313 4 C s 14 -2.920577 1 C s
105 2.693256 4 C s 13 2.670523 1 C pz
123 1.553616 4 C dyz 177 -1.511085 10 H s
Vector 92 Occ=0.000000D+00 E= 1.174532D+00
MO Center= -6.7D-01, -4.3D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.203875 2 C s 105 -4.392132 4 C s
41 3.253582 2 C py 101 3.097060 4 C s
13 -2.599397 1 C pz 119 2.422308 4 C dxx
12 -2.321291 1 C py 10 -1.998392 1 C s
124 1.796715 4 C dzz 166 -1.597549 9 H s
Vector 93 Occ=0.000000D+00 E= 1.188806D+00
MO Center= -9.2D-01, -3.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.264265 2 C s 39 9.140007 2 C s
10 -6.421735 1 C s 105 -5.458905 4 C s
14 -4.760162 1 C s 64 -3.902720 3 Cl s
109 -3.540599 4 C s 6 2.781695 1 C s
46 2.593813 2 C pz 80 -2.553136 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.224508D+00
MO Center= -6.6D-01, -6.1D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.864976 1 C s 105 -4.812581 4 C s
6 -2.098196 1 C s 41 -2.026437 2 C py
101 1.924131 4 C s 29 -1.884236 1 C dzz
12 1.822046 1 C py 11 1.614551 1 C px
109 1.437066 4 C s 27 -1.410430 1 C dyy
Vector 95 Occ=0.000000D+00 E= 1.248693D+00
MO Center= -2.9D-01, -7.4D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.139604 2 C s 105 -8.822510 4 C s
14 -4.425477 1 C s 101 4.439787 4 C s
10 3.832486 1 C s 109 -3.368655 4 C s
124 3.200533 4 C dzz 119 3.008913 4 C dxx
64 -2.698026 3 Cl s 122 2.435586 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.267914D+00
MO Center= -1.0D-01, -1.0D+00, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.361999 4 C s 43 6.166741 2 C s
14 -5.255834 1 C s 39 3.967330 2 C s
107 -3.677829 4 C py 41 -2.024469 2 C py
106 1.775591 4 C px 10 -1.611262 1 C s
80 -1.613138 3 Cl s 44 -1.584386 2 C px
Vector 97 Occ=0.000000D+00 E= 1.301203D+00
MO Center= -5.9D-01, -5.9D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.930260 2 C s 10 -7.342489 1 C s
39 6.297254 2 C s 109 -4.752980 4 C s
105 -4.052710 4 C s 14 -3.487099 1 C s
80 -2.761669 3 Cl s 11 -2.436375 1 C px
177 -2.338359 10 H s 6 2.262338 1 C s
Vector 98 Occ=0.000000D+00 E= 1.310638D+00
MO Center= -5.6D-01, -5.8D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.200106 2 C s 109 -11.049092 4 C s
10 -8.923975 1 C s 14 -7.290583 1 C s
39 -5.653228 2 C s 11 -4.230793 1 C px
105 3.974723 4 C s 40 -3.877422 2 C px
35 3.263294 2 C s 46 3.002056 2 C pz
Vector 99 Occ=0.000000D+00 E= 1.322832D+00
MO Center= -5.2D-01, -7.2D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.334587 4 C s 39 -6.244787 2 C s
41 4.214259 2 C py 109 -3.631240 4 C s
14 2.372923 1 C s 80 2.297201 3 Cl s
43 -2.223410 2 C s 107 2.127344 4 C py
106 -2.108319 4 C px 64 -2.091520 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.354513D+00
MO Center= -6.9D-01, -4.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.566810 2 C s 40 -5.171693 2 C px
6 -2.763940 1 C s 24 -2.588163 1 C dxx
58 -2.354176 2 C dzz 44 2.199489 2 C px
27 -1.884109 1 C dyy 35 -1.819605 2 C s
14 1.760156 1 C s 176 1.754427 10 H s
Vector 101 Occ=0.000000D+00 E= 1.382851D+00
MO Center= -6.4D-01, -4.3D-01, -5.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.404592 2 C s 39 7.008582 2 C s
10 3.463813 1 C s 119 -3.241998 4 C dxx
6 -2.786360 1 C s 136 2.683465 6 H s
27 -2.632114 1 C dyy 24 -2.608805 1 C dxx
146 2.424483 7 H s 101 -2.276095 4 C s
Vector 102 Occ=0.000000D+00 E= 1.403681D+00
MO Center= -5.6D-01, -5.5D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.040595 2 C s 35 -1.871604 2 C s
53 -1.867148 2 C dxx 106 1.854431 4 C px
11 1.762808 1 C px 44 -1.700642 2 C px
127 1.484249 5 H s 55 1.423764 2 C dxz
177 1.397863 10 H s 123 -1.359507 4 C dyz
Vector 103 Occ=0.000000D+00 E= 1.435446D+00
MO Center= -5.8D-01, -7.5D-01, -5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.378930 1 C s 39 -4.234601 2 C s
14 -2.545664 1 C s 109 -2.483686 4 C s
40 2.278146 2 C px 41 -2.274281 2 C py
101 -2.255066 4 C s 43 2.200695 2 C s
35 2.060415 2 C s 56 2.015688 2 C dyy
Vector 104 Occ=0.000000D+00 E= 1.449976D+00
MO Center= 2.5D-02, -7.9D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.165835 2 C s 105 -3.316475 4 C s
56 -2.619331 2 C dyy 35 -2.603566 2 C s
122 2.326988 4 C dyy 10 -2.265081 1 C s
43 2.098272 2 C s 40 -2.087468 2 C px
57 2.035436 2 C dyz 120 -2.025687 4 C dxy
Vector 105 Occ=0.000000D+00 E= 1.476961D+00
MO Center= -8.4D-01, -3.1D-01, -8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.724745 2 C s 10 -7.693071 1 C s
109 -5.627202 4 C s 39 5.554042 2 C s
14 -4.671074 1 C s 29 4.222616 1 C dzz
6 3.520046 1 C s 80 -3.201349 3 Cl s
177 -2.844231 10 H s 156 -2.729812 8 H s
Vector 106 Occ=0.000000D+00 E= 1.489947D+00
MO Center= -6.6D-01, -7.7D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.548731 2 C s 14 -4.984648 1 C s
105 -3.018341 4 C s 146 -2.649414 7 H s
156 2.626305 8 H s 157 2.356114 8 H s
12 2.336247 1 C py 43 2.334263 2 C s
13 -2.289598 1 C pz 137 -2.138888 6 H s
Vector 107 Occ=0.000000D+00 E= 1.517242D+00
MO Center= -3.6D-01, -5.0D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.585331 1 C s 43 10.669490 2 C s
39 -9.770192 2 C s 14 -6.042549 1 C s
6 -5.561855 1 C s 35 4.780825 2 C s
29 -4.078689 1 C dzz 58 3.806627 2 C dzz
27 -3.760466 1 C dyy 56 3.363014 2 C dyy
Vector 108 Occ=0.000000D+00 E= 1.518930D+00
MO Center= -5.3D-01, -1.0D+00, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.989687 2 C s 105 -5.298834 4 C s
14 -3.969074 1 C s 166 3.375792 9 H s
28 -2.537819 1 C dyz 42 2.128356 2 C pz
57 2.026340 2 C dyz 58 -2.035215 2 C dzz
35 -1.973279 2 C s 176 1.967737 10 H s
Vector 109 Occ=0.000000D+00 E= 1.538162D+00
MO Center= -3.0D-01, -8.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.401616 2 C s 39 4.443230 2 C s
10 -4.389490 1 C s 109 -4.022570 4 C s
166 -2.538449 9 H s 126 2.370155 5 H s
26 2.128682 1 C dxz 25 1.944891 1 C dxy
14 -1.869881 1 C s 107 1.855522 4 C py
Vector 110 Occ=0.000000D+00 E= 1.566597D+00
MO Center= 2.4D-01, -8.9D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.295227 4 C s 109 -6.408122 4 C s
10 4.883031 1 C s 43 4.845324 2 C s
122 -4.319675 4 C dyy 126 2.564893 5 H s
6 -2.374039 1 C s 35 2.363556 2 C s
124 -2.306014 4 C dzz 101 -2.252092 4 C s
Vector 111 Occ=0.000000D+00 E= 1.604693D+00
MO Center= -5.3D-01, -4.3D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.398689 2 C s 105 -5.956040 4 C s
109 -4.717082 4 C s 14 -3.630045 1 C s
80 -3.602698 3 Cl s 176 -3.036540 10 H s
39 2.930691 2 C s 177 -2.818396 10 H s
57 -2.567031 2 C dyz 55 -2.303680 2 C dxz
Vector 112 Occ=0.000000D+00 E= 1.614358D+00
MO Center= -7.7D-01, -6.9D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.860707 2 C s 39 10.899979 2 C s
10 -8.005420 1 C s 109 6.610581 4 C s
35 -3.625639 2 C s 58 -3.435319 2 C dzz
56 -3.180379 2 C dyy 53 -2.697242 2 C dxx
157 2.522047 8 H s 167 2.390174 9 H s
Vector 113 Occ=0.000000D+00 E= 1.641147D+00
MO Center= -9.8D-01, -4.0D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.756906 2 C s 14 9.759815 1 C s
43 -9.691919 2 C s 105 -5.813396 4 C s
35 -4.740023 2 C s 58 -4.034081 2 C dzz
176 3.633182 10 H s 109 3.504378 4 C s
55 3.396848 2 C dxz 56 -2.914447 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.702592D+00
MO Center= -7.3D-01, -8.9D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.902538 1 C s 39 5.769868 2 C s
14 5.706480 1 C s 6 5.595278 1 C s
27 4.379422 1 C dyy 146 -4.013469 7 H s
136 3.951444 6 H s 119 -3.241820 4 C dxx
29 3.097966 1 C dzz 64 -3.106645 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.789259D+00
MO Center= -2.8D-02, -7.8D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.842601 5 H s 101 4.431422 4 C s
119 3.679395 4 C dxx 136 -3.493709 6 H s
120 3.471352 4 C dxy 122 3.364130 4 C dyy
53 -3.302512 2 C dxx 14 3.175379 1 C s
39 2.402121 2 C s 25 2.370620 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.804163D+00
MO Center= 5.3D-01, 9.5D-01, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.876459 3 Cl s 39 -6.141080 2 C s
80 -6.088749 3 Cl s 95 -5.064045 3 Cl dzz
93 -4.996942 3 Cl dyy 90 -4.956454 3 Cl dxx
109 2.696548 4 C s 35 2.504704 2 C s
45 1.953476 2 C py 58 1.927149 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.355436D+00
MO Center= 4.1D-01, 8.8D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.922526 3 Cl px 39 1.911083 2 C s
14 1.897085 1 C s 71 -1.726306 3 Cl px
10 -1.330732 1 C s 109 -1.168739 4 C s
77 -1.141381 3 Cl px 75 -0.790491 3 Cl py
44 0.774297 2 C px 72 0.713473 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.369594D+00
MO Center= 5.7D-01, 1.0D+00, 5.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745032 2 C s 109 -2.006833 4 C s
39 -1.823927 2 C s 76 1.746148 3 Cl pz
73 -1.569193 3 Cl pz 75 -1.282685 3 Cl py
14 -1.139435 1 C s 72 1.139488 3 Cl py
79 -1.070745 3 Cl pz 80 -0.986582 3 Cl s
Vector 119 Occ=0.000000D+00 E= 2.450529D+00
MO Center= 4.8D-01, 8.6D-01, 4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.973083 2 C s 43 2.877556 2 C s
14 -2.259093 1 C s 10 -1.954651 1 C s
109 -1.382690 4 C s 105 -1.373626 4 C s
46 1.028726 2 C pz 85 0.934680 3 Cl dxy
6 0.759463 1 C s 84 -0.670682 3 Cl dxx
Vector 120 Occ=0.000000D+00 E= 2.478389D+00
MO Center= 5.2D-01, 8.7D-01, 4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.665566 2 C s 105 -2.265976 4 C s
80 -1.849825 3 Cl s 10 1.355932 1 C s
41 -1.162857 2 C py 109 -1.070398 4 C s
46 0.904695 2 C pz 86 -0.873165 3 Cl dxz
88 0.875145 3 Cl dyz 74 -0.759429 3 Cl px
Vector 121 Occ=0.000000D+00 E= 2.503716D+00
MO Center= 5.0D-01, 8.3D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.557454 3 Cl py 42 1.537068 2 C pz
14 1.517514 1 C s 80 1.199978 3 Cl s
72 -1.137152 3 Cl py 109 -1.125246 4 C s
76 1.103048 3 Cl pz 86 -1.039140 3 Cl dxz
45 -0.988826 2 C py 107 -0.840871 4 C py
Vector 122 Occ=0.000000D+00 E= 2.541721D+00
MO Center= 6.5D-02, 6.6D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.978281 2 C s 43 1.901177 2 C s
10 -1.564502 1 C s 40 -1.430281 2 C px
156 1.304642 8 H s 80 -1.254122 3 Cl s
85 1.001521 3 Cl dxy 86 0.912246 3 Cl dxz
166 -0.872252 9 H s 91 -0.830281 3 Cl dxy
Vector 123 Occ=0.000000D+00 E= 2.590656D+00
MO Center= 5.2D-01, 7.2D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.210224 2 C s 105 -1.440049 4 C s
64 -1.371127 3 Cl s 41 -1.148200 2 C py
95 1.127919 3 Cl dzz 44 -1.049544 2 C px
110 1.006148 4 C px 42 0.912006 2 C pz
89 -0.795345 3 Cl dzz 87 0.788057 3 Cl dyy
Vector 124 Occ=0.000000D+00 E= 2.666329D+00
MO Center= -1.1D+00, -9.6D-02, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.215409 2 C s 14 -2.830620 1 C s
39 -2.780153 2 C s 109 -2.777139 4 C s
146 -2.736670 7 H s 176 2.430428 10 H s
13 -2.036691 1 C pz 166 -1.927626 9 H s
156 1.894172 8 H s 6 1.521663 1 C s
Vector 125 Occ=0.000000D+00 E= 2.736574D+00
MO Center= 2.8D-01, -3.9D-02, 9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.645090 3 Cl s 43 5.151667 2 C s
109 -4.117900 4 C s 39 2.949607 2 C s
126 -2.400002 5 H s 41 1.894941 2 C py
14 -1.775416 1 C s 136 -1.709075 6 H s
101 1.672599 4 C s 63 1.388147 3 Cl s
Vector 126 Occ=0.000000D+00 E= 2.753482D+00
MO Center= -2.9D-01, -3.9D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.056982 6 H s 109 2.871486 4 C s
166 -2.559989 9 H s 39 1.937607 2 C s
101 -1.428181 4 C s 12 -1.370804 1 C py
119 -1.309262 4 C dxx 42 1.247360 2 C pz
146 1.229788 7 H s 64 -1.195832 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.814764D+00
MO Center= -3.0D-01, -5.9D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.145401 2 C s 64 -3.144771 3 Cl s
126 2.793908 5 H s 146 -2.137739 7 H s
12 1.611966 1 C py 101 -1.547326 4 C s
14 -1.316322 1 C s 166 1.307040 9 H s
136 1.266351 6 H s 10 1.151187 1 C s
Vector 128 Occ=0.000000D+00 E= 2.866287D+00
MO Center= 3.3D-01, -9.6D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.088384 6 H s 43 2.992366 2 C s
176 2.698333 10 H s 106 2.039531 4 C px
101 1.414030 4 C s 146 1.325941 7 H s
156 -1.210000 8 H s 105 -1.185233 4 C s
110 -1.126775 4 C px 40 -1.097044 2 C px
Vector 129 Occ=0.000000D+00 E= 2.912683D+00
MO Center= 3.8D-01, -1.3D+00, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.855092 5 H s 39 2.840755 2 C s
136 -2.317811 6 H s 106 2.157943 4 C px
176 -1.705973 10 H s 64 -1.573774 3 Cl s
110 -1.416153 4 C px 146 1.331608 7 H s
102 1.274730 4 C px 138 1.249154 6 H s
Vector 130 Occ=0.000000D+00 E= 2.966682D+00
MO Center= -7.5D-01, -6.7D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.289468 1 C s 43 -5.479805 2 C s
126 3.040535 5 H s 166 2.937857 9 H s
10 -2.492079 1 C s 156 2.213419 8 H s
101 -2.135925 4 C s 109 1.922348 4 C s
146 1.759808 7 H s 122 -1.702642 4 C dyy
Vector 131 Occ=0.000000D+00 E= 2.986484D+00
MO Center= -7.2D-02, -5.9D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.796572 10 H s 156 -2.183799 8 H s
43 1.564303 2 C s 35 -1.483415 2 C s
42 1.405696 2 C pz 178 -1.219205 10 H s
40 -1.201922 2 C px 184 1.197008 10 H pz
175 -1.098945 10 H s 53 -0.997965 2 C dxx
Vector 132 Occ=0.000000D+00 E= 3.042341D+00
MO Center= -4.9D-01, -6.3D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.162053 1 C s 156 -2.763767 8 H s
166 -1.879505 9 H s 146 -1.084995 7 H s
136 1.063788 6 H s 105 -1.002950 4 C s
164 0.994276 8 H pz 6 0.952942 1 C s
122 -0.933538 4 C dyy 126 0.888193 5 H s
Vector 133 Occ=0.000000D+00 E= 3.164274D+00
MO Center= -6.0D-01, -5.6D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.527624 7 H s 10 -2.026344 1 C s
136 1.599082 6 H s 43 1.188982 2 C s
12 -1.182197 1 C py 105 -0.903935 4 C s
80 -0.893002 3 Cl s 25 0.823444 1 C dxy
126 0.810874 5 H s 46 0.743792 2 C pz
Vector 134 Occ=0.000000D+00 E= 3.206497D+00
MO Center= -1.2D+00, -5.2D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.103869 2 C s 156 1.845252 8 H s
166 -1.804929 9 H s 109 -1.556129 4 C s
13 -1.364537 1 C pz 26 1.095517 1 C dxz
80 -1.075632 3 Cl s 176 1.004369 10 H s
28 0.968084 1 C dyz 17 0.948679 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.242223D+00
MO Center= -5.8D-01, -4.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.661276 5 H s 166 -1.585779 9 H s
109 1.516201 4 C s 10 1.256934 1 C s
103 -1.045193 4 C py 176 0.974898 10 H s
25 0.931025 1 C dxy 156 -0.876344 8 H s
54 -0.863695 2 C dxy 122 0.836339 4 C dyy
Vector 136 Occ=0.000000D+00 E= 3.278713D+00
MO Center= -1.5D-02, -1.1D+00, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.607386 2 C s 109 -2.022324 4 C s
64 -1.302702 3 Cl s 115 -1.089433 4 C dxz
26 -0.868839 1 C dxz 42 0.801512 2 C pz
80 -0.799931 3 Cl s 121 0.779153 4 C dxz
39 0.732097 2 C s 117 -0.702750 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.348705D+00
MO Center= 1.2D-01, -1.3D+00, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.180890 2 C s 10 -3.124406 1 C s
109 -2.797799 4 C s 14 -2.329828 1 C s
120 1.854865 4 C dxy 40 -1.675943 2 C px
41 -1.332309 2 C py 127 1.174303 5 H s
39 1.085549 2 C s 110 1.075897 4 C px
Vector 138 Occ=0.000000D+00 E= 3.419678D+00
MO Center= 2.3D-01, -1.0D+00, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.407129 2 C s 39 -2.555662 2 C s
42 -2.378621 2 C pz 176 -2.286409 10 H s
35 1.783308 2 C s 38 -1.417746 2 C pz
53 1.307354 2 C dxx 64 1.260172 3 Cl s
58 1.221635 2 C dzz 177 -1.179304 10 H s
Vector 139 Occ=0.000000D+00 E= 3.430773D+00
MO Center= -2.9D-01, -8.6D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.241800 1 C s 43 -2.103520 2 C s
109 1.865184 4 C s 11 1.641746 1 C px
40 1.567933 2 C px 136 1.264648 6 H s
39 -1.214962 2 C s 24 1.082692 1 C dxx
156 -1.004005 8 H s 146 -0.985656 7 H s
Vector 140 Occ=0.000000D+00 E= 3.446186D+00
MO Center= -6.0D-02, -5.3D-01, -3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.946211 2 C s 105 -2.855647 4 C s
57 2.246819 2 C dyz 176 2.204738 10 H s
10 -1.877988 1 C s 101 1.854307 4 C s
42 1.661553 2 C pz 38 1.591931 2 C pz
35 -1.387514 2 C s 58 -1.252977 2 C dzz
Vector 141 Occ=0.000000D+00 E= 3.483494D+00
MO Center= -7.0D-01, -5.8D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.149366 1 C s 105 -2.977131 4 C s
6 -2.907584 1 C s 43 -2.755905 2 C s
109 2.703772 4 C s 146 2.457408 7 H s
11 2.284148 1 C px 27 -2.251303 1 C dyy
29 -1.801013 1 C dzz 120 1.738158 4 C dxy
Vector 142 Occ=0.000000D+00 E= 3.499430D+00
MO Center= -4.7D-01, -7.4D-01, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.493689 2 C s 105 -2.601825 4 C s
41 -1.905318 2 C py 40 -1.869528 2 C px
10 -1.572013 1 C s 11 -1.354634 1 C px
14 1.310268 1 C s 6 -1.179601 1 C s
24 -1.120638 1 C dxx 42 1.106388 2 C pz
Vector 143 Occ=0.000000D+00 E= 3.526212D+00
MO Center= -8.7D-01, -5.2D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.499042 2 C s 10 2.357531 1 C s
105 -1.875082 4 C s 40 1.819909 2 C px
11 1.547640 1 C px 14 -1.537461 1 C s
26 1.372066 1 C dxz 55 1.335002 2 C dxz
176 1.297675 10 H s 28 -1.115648 1 C dyz
Vector 144 Occ=0.000000D+00 E= 3.552624D+00
MO Center= -5.7D-01, -6.2D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.398001 2 C s 10 -2.013518 1 C s
166 1.896536 9 H s 41 -1.729819 2 C py
9 1.453974 1 C pz 12 1.287026 1 C py
105 -1.190601 4 C s 25 1.037751 1 C dxy
13 1.032100 1 C pz 103 -0.993581 4 C py
Vector 145 Occ=0.000000D+00 E= 3.560875D+00
MO Center= -8.2D-01, -4.3D-01, -3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.870498 2 C s 109 -3.320665 4 C s
42 -2.168446 2 C pz 40 -2.026117 2 C px
13 1.841709 1 C pz 176 -1.766974 10 H s
26 1.424620 1 C dxz 46 1.374971 2 C pz
156 -1.369927 8 H s 53 1.286589 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.609541D+00
MO Center= -6.3D-02, -5.7D-01, -5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.714487 2 C s 14 -2.813695 1 C s
6 2.212241 1 C s 39 2.105206 2 C s
146 -1.784449 7 H s 55 1.736887 2 C dxz
176 -1.644654 10 H s 105 -1.575388 4 C s
166 -1.438336 9 H s 27 1.430817 1 C dyy
Vector 147 Occ=0.000000D+00 E= 3.623276D+00
MO Center= -8.7D-02, -5.7D-01, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.810446 2 C dxy 14 1.756480 1 C s
55 1.690710 2 C dxz 176 1.390481 10 H s
6 -1.232720 1 C s 39 -1.175936 2 C s
146 1.149341 7 H s 102 -1.127762 4 C px
25 -1.107970 1 C dxy 43 -1.060320 2 C s
Vector 148 Occ=0.000000D+00 E= 3.673555D+00
MO Center= -1.1D+00, -3.9D-01, -4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.523292 8 H s 9 -2.476023 1 C pz
146 -2.323531 7 H s 43 -2.046354 2 C s
109 1.866451 4 C s 8 1.781059 1 C py
164 -1.571061 8 H pz 13 -1.529686 1 C pz
29 -1.475192 1 C dzz 12 1.430960 1 C py
Vector 149 Occ=0.000000D+00 E= 3.676394D+00
MO Center= -1.6D-01, -6.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.377628 2 C s 105 -3.095989 4 C s
54 -2.617195 2 C dxy 107 -2.211927 4 C py
156 -2.017845 8 H s 41 -1.849053 2 C py
122 -1.548103 4 C dyy 40 1.461080 2 C px
56 1.397816 2 C dyy 101 -1.307830 4 C s
Vector 150 Occ=0.000000D+00 E= 3.705956D+00
MO Center= -8.5D-01, -4.8D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.954279 9 H s 28 -2.767414 1 C dyz
43 2.497814 2 C s 8 2.180844 1 C py
12 1.857703 1 C py 126 1.697669 5 H s
57 1.684973 2 C dyz 9 1.547152 1 C pz
146 -1.488545 7 H s 103 1.332998 4 C py
Vector 151 Occ=0.000000D+00 E= 3.811668D+00
MO Center= -4.1D-01, -6.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.169905 2 C s 126 -3.019644 5 H s
120 2.791769 4 C dxy 146 -2.568831 7 H s
14 -2.555297 1 C s 101 2.275811 4 C s
176 -2.240728 10 H s 122 2.010965 4 C dyy
109 -1.942218 4 C s 55 -1.926652 2 C dxz
Vector 152 Occ=0.000000D+00 E= 3.825723D+00
MO Center= -1.6D+00, -4.8D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.443579 5 H s 120 -1.024313 4 C dxy
176 0.923872 10 H s 39 0.892792 2 C s
122 -0.877420 4 C dyy 102 0.801204 4 C px
101 -0.763673 4 C s 58 -0.736530 2 C dzz
42 0.667572 2 C pz 160 0.649106 8 H py
Vector 153 Occ=0.000000D+00 E= 3.859597D+00
MO Center= 1.9D-02, -1.1D+00, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.328788 2 C s 136 -4.526177 6 H s
109 -4.293838 4 C s 119 3.625181 4 C dxx
39 -3.407097 2 C s 58 2.479349 2 C dzz
101 2.459522 4 C s 14 -2.366145 1 C s
35 2.365856 2 C s 102 2.290489 4 C px
Vector 154 Occ=0.000000D+00 E= 3.943607D+00
MO Center= -1.1D+00, -6.4D-01, -7.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.007111 2 C s 14 -4.089432 1 C s
39 1.767306 2 C s 105 -1.688280 4 C s
109 -1.522187 4 C s 15 -0.924480 1 C px
176 -0.837846 10 H s 11 0.830313 1 C px
7 0.784147 1 C px 177 -0.762720 10 H s
Vector 155 Occ=0.000000D+00 E= 3.952883D+00
MO Center= -2.6D-01, -1.2D+00, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.890183 4 C s 10 1.751550 1 C s
43 -1.671935 2 C s 40 1.106779 2 C px
39 -1.018017 2 C s 11 0.981138 1 C px
110 -0.850863 4 C px 127 -0.786712 5 H s
106 -0.737250 4 C px 46 -0.673872 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.985399D+00
MO Center= 1.5D-01, -1.8D+00, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.416551 4 C s 43 -1.091241 2 C s
10 1.011328 1 C s 11 0.960736 1 C px
131 0.908743 5 H pz 14 -0.835962 1 C s
105 -0.822209 4 C s 40 0.772443 2 C px
134 -0.711545 5 H pz 176 -0.666740 10 H s
Vector 157 Occ=0.000000D+00 E= 4.024395D+00
MO Center= 8.7D-01, -1.7D+00, -4.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.658403 2 C s 109 -1.839361 4 C s
80 -1.778747 3 Cl s 115 0.901610 4 C dxz
141 -0.861760 6 H pz 121 -0.802815 4 C dxz
144 0.760527 6 H pz 46 0.680097 2 C pz
176 -0.523719 10 H s 64 0.508145 3 Cl s
Vector 158 Occ=0.000000D+00 E= 4.041029D+00
MO Center= -9.5D-01, -6.1D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.355179 2 C s 14 3.129765 1 C s
105 2.046710 4 C s 39 -1.839308 2 C s
35 0.972879 2 C s 11 -0.961802 1 C px
146 -0.942520 7 H s 80 0.912528 3 Cl s
7 -0.806943 1 C px 46 -0.759386 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.065320D+00
MO Center= -9.6D-01, -4.9D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.084423 4 C s 64 1.003704 3 Cl s
42 -0.924471 2 C pz 120 -0.910628 4 C dxy
126 0.861665 5 H s 146 0.839811 7 H s
46 -0.832199 2 C pz 176 -0.712511 10 H s
54 -0.703833 2 C dxy 137 -0.678787 6 H s
Vector 160 Occ=0.000000D+00 E= 4.105023D+00
MO Center= -2.3D-01, -5.7D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.205303 2 C s 14 2.573354 1 C s
43 -2.280464 2 C s 105 -2.175623 4 C s
41 -1.674306 2 C py 35 -1.150545 2 C s
176 1.055301 10 H s 58 -0.954049 2 C dzz
107 -0.953936 4 C py 136 0.831473 6 H s
Vector 161 Occ=0.000000D+00 E= 4.117998D+00
MO Center= -3.6D-01, -3.9D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.528027 2 C s 136 -1.313758 6 H s
119 1.162796 4 C dxx 40 1.089064 2 C px
107 -0.924245 4 C py 42 0.889691 2 C pz
146 0.884066 7 H s 166 0.881336 9 H s
102 0.875209 4 C px 64 -0.742269 3 Cl s
Vector 162 Occ=0.000000D+00 E= 4.128516D+00
MO Center= -1.6D+00, -1.7D-01, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.392439 1 C pz 43 1.107058 2 C s
10 0.841212 1 C s 154 -0.818914 7 H pz
151 0.799318 7 H pz 157 -0.781088 8 H s
174 -0.602283 9 H pz 40 0.570378 2 C px
171 0.564238 9 H pz 26 -0.531902 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.143937D+00
MO Center= -1.1D-01, -5.2D-01, -7.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.719624 2 C py 14 0.997480 1 C s
10 -0.881990 1 C s 40 -0.855683 2 C px
101 0.750983 4 C s 176 -0.703747 10 H s
182 0.687611 10 H px 183 -0.671808 10 H py
42 -0.660449 2 C pz 180 0.639282 10 H py
Vector 164 Occ=0.000000D+00 E= 4.215892D+00
MO Center= -5.3D-01, -9.2D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.024038 2 C s 14 -1.410125 1 C s
10 -1.276633 1 C s 12 1.147811 1 C py
40 -1.102249 2 C px 105 -1.091824 4 C s
106 1.077421 4 C px 107 -0.988023 4 C py
41 -0.948929 2 C py 136 -0.775784 6 H s
Vector 165 Occ=0.000000D+00 E= 4.266347D+00
MO Center= -6.0D-01, -8.1D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.050774 2 C s 43 4.910526 2 C s
105 -4.021750 4 C s 80 -2.115282 3 Cl s
10 -1.895387 1 C s 126 1.593247 5 H s
109 -1.468845 4 C s 11 -1.380505 1 C px
136 1.374191 6 H s 103 1.256724 4 C py
Vector 166 Occ=0.000000D+00 E= 4.309222D+00
MO Center= -1.4D+00, -7.1D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.040011 1 C s 14 2.315308 1 C s
136 1.386088 6 H s 64 -1.339535 3 Cl s
109 -1.325079 4 C s 156 -1.305501 8 H s
119 -1.223904 4 C dxx 166 -1.147401 9 H s
11 1.118017 1 C px 43 1.085541 2 C s
Vector 167 Occ=0.000000D+00 E= 4.569279D+00
MO Center= -1.0D-01, -5.7D-01, -2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.790227 3 Cl s 63 3.006028 3 Cl s
14 2.691838 1 C s 80 -2.193717 3 Cl s
93 -1.917258 3 Cl dyy 105 1.882531 4 C s
95 -1.871496 3 Cl dzz 90 -1.848180 3 Cl dxx
62 -1.611920 3 Cl s 126 -1.521607 5 H s
Vector 168 Occ=0.000000D+00 E= 4.594800D+00
MO Center= 3.9D-01, 6.8D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.221241 3 Cl s 63 6.266956 3 Cl s
90 -3.967816 3 Cl dxx 95 -3.923568 3 Cl dzz
93 -3.886681 3 Cl dyy 62 -3.384046 3 Cl s
43 -3.340984 2 C s 109 3.197902 4 C s
87 -2.966142 3 Cl dyy 89 -2.955476 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.837354D+00
MO Center= -2.2D-01, -9.0D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.563337 2 C px 7 1.344061 1 C px
40 1.163142 2 C px 6 0.973696 1 C s
103 -0.970678 4 C py 105 -0.964060 4 C s
24 0.946457 1 C dxx 53 -0.715274 2 C dxx
37 -0.661367 2 C py 44 -0.659956 2 C px
Vector 170 Occ=0.000000D+00 E= 4.927074D+00
MO Center= 4.5D-02, -7.1D-01, -6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.986846 2 C s 14 -2.438678 1 C s
109 -1.752569 4 C s 101 -1.351305 4 C s
119 -1.181569 4 C dxx 37 -1.074100 2 C py
103 -1.044441 4 C py 56 1.033075 2 C dyy
122 -1.014085 4 C dyy 177 -0.964205 10 H s
Vector 171 Occ=0.000000D+00 E= 5.000067D+00
MO Center= 5.3D-01, -1.6D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.230153 4 C px 110 -1.199409 4 C px
137 1.137576 6 H s 127 -0.968632 5 H s
139 0.939017 6 H px 64 0.851893 3 Cl s
44 0.783209 2 C px 126 0.782519 5 H s
14 0.668250 1 C s 80 -0.641965 3 Cl s
Vector 172 Occ=0.000000D+00 E= 5.020532D+00
MO Center= -1.5D+00, -7.4D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.115473 2 C s 166 -1.188621 9 H s
9 -1.162613 1 C pz 14 -1.135629 1 C s
22 1.059423 1 C dyz 8 -0.953159 1 C py
80 -0.830482 3 Cl s 39 -0.808630 2 C s
156 0.731936 8 H s 44 -0.696424 2 C px
Vector 173 Occ=0.000000D+00 E= 5.048017D+00
MO Center= -1.7D+00, -2.6D-02, -3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822518 2 C s 109 -2.493114 4 C s
8 1.256891 1 C py 39 -1.212628 2 C s
146 -1.206918 7 H s 9 -0.983852 1 C pz
14 -0.982753 1 C s 54 0.885960 2 C dxy
150 0.859947 7 H py 55 -0.815132 2 C dxz
Vector 174 Occ=0.000000D+00 E= 8.724101D+00
MO Center= 2.4D-01, -8.8D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.190033 2 C s 43 -6.193972 2 C s
101 4.994064 4 C s 35 4.222225 2 C s
105 3.449990 4 C s 14 2.931850 1 C s
50 -2.404791 2 C dyy 47 -2.375567 2 C dxx
52 -2.382747 2 C dzz 56 -2.341405 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796548D+00
MO Center= -9.5D-01, -5.0D-01, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.675009 1 C s 6 5.522696 1 C s
39 3.928801 2 C s 105 -3.622853 4 C s
18 -2.635720 1 C dxx 21 -2.627525 1 C dyy
23 -2.634858 1 C dzz 35 2.622014 2 C s
101 -2.334133 4 C s 27 -2.108235 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.836329D+00
MO Center= -3.3D-01, -7.7D-01, -3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.865268 2 C s 10 5.568162 1 C s
105 5.197717 4 C s 101 3.862460 4 C s
6 3.449293 1 C s 35 -2.966450 2 C s
113 -1.972883 4 C dxx 118 -1.970523 4 C dzz
116 -1.932578 4 C dyy 21 -1.885472 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440977D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.982076 3 Cl s 63 4.803634 3 Cl s
61 -3.153953 3 Cl s 84 -2.575182 3 Cl dxx
87 -2.578818 3 Cl dyy 89 -2.576321 3 Cl dzz
90 -1.994336 3 Cl dxx 95 -1.989957 3 Cl dzz
93 -1.978230 3 Cl dyy 62 1.375641 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613593D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.860120 3 Cl pz 67 2.835670 3 Cl pz
73 -2.038534 3 Cl pz 43 1.650303 2 C s
69 -1.655146 3 Cl py 66 -1.640849 3 Cl py
72 1.177624 3 Cl py 76 1.117003 3 Cl pz
68 -1.018688 3 Cl px 65 -1.009921 3 Cl px
Vector 179 Occ=0.000000D+00 E= 2.616992D+01
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.027213 3 Cl px 65 3.002058 3 Cl px
71 -2.160011 3 Cl px 69 -1.672937 3 Cl py
66 -1.659131 3 Cl py 72 1.195521 3 Cl py
74 1.184771 3 Cl px 75 -0.664627 3 Cl py
109 -0.599720 4 C s 77 -0.566784 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.728102D+01
MO Center= 5.7D-01, 1.0D+00, 5.6D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.617489 3 Cl py 69 2.612344 3 Cl py
72 -2.040348 3 Cl py 39 2.004620 2 C s
67 2.004592 3 Cl pz 70 2.000409 3 Cl pz
43 -1.563880 2 C s 73 -1.565586 3 Cl pz
75 1.505164 3 Cl py 65 1.372826 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.469615D+01
MO Center= 4.9D-01, -1.4D+00, -1.6D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.097035 4 C s 43 -5.841919 2 C s
101 5.709002 4 C s 97 -4.176825 4 C s
39 3.743336 2 C s 14 3.208586 1 C s
118 -2.546090 4 C dzz 116 -2.525884 4 C dyy
113 -2.501950 4 C dxx 124 -2.485883 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.501521D+01
MO Center= -1.3D+00, -3.0D-01, -4.9D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.661128 1 C s 6 5.519984 1 C s
2 -4.172268 1 C s 39 3.904360 2 C s
43 -2.976111 2 C s 24 -2.570311 1 C dxx
18 -2.555818 1 C dxx 21 -2.524959 1 C dyy
23 -2.530048 1 C dzz 27 -2.454211 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535945D+01
MO Center= -1.9D-01, -4.4D-01, -4.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.367661 2 C s 10 -5.506515 1 C s
105 -4.599823 4 C s 35 4.101468 2 C s
31 -3.930134 2 C s 58 -2.957277 2 C dzz
53 -2.923540 2 C dxx 56 -2.932494 2 C dyy
52 -2.422216 2 C dzz 50 -2.395646 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214125D+02
MO Center= 5.9D-01, 1.0D+00, 5.8D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978656 3 Cl s 61 -1.764207 3 Cl s
59 -1.555367 3 Cl s 64 1.145327 3 Cl s
63 1.091063 3 Cl s 62 0.779540 3 Cl s
84 -0.618364 3 Cl dxx 87 -0.619097 3 Cl dyy
89 -0.618554 3 Cl dzz 90 -0.453028 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.995 0.963 0.967 0.998 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.976 0.990 0.996 0.989 0.991 0.992 0.996 0.990 0.987 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 28 27 29 30
overlap 0.906 0.990 0.991 0.984 0.967 0.959 0.948 0.957 0.983 0.925
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 35 34 36 38 37 39 40 40
overlap 0.816 0.891 0.776 0.904 0.952 0.779 0.920 0.776 0.587 0.738
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.788 0.911 0.950 0.964 0.991 0.977 0.988 0.990 0.991 0.972
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.948 0.944 0.996 0.998 0.862 0.863 0.981 0.982 0.994 0.985
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 70
overlap 0.942 0.974 0.927 0.738 0.723 0.702 0.749 0.956 0.905 0.881
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 74 75 76 77 78 79 80
overlap 0.809 0.695 0.975 0.983 0.975 0.984 0.994 0.990 0.993 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.984 0.983 0.984 0.991 0.993 0.989 0.987 0.961 0.969 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 0.983 0.996 0.998 0.996 0.989 0.991 0.996 0.992 0.994 0.993
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 109 110
overlap 0.994 0.997 0.996 0.991 0.967 0.961 0.957 0.982 0.941 0.956
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.915 0.925 0.998 0.997 0.998 1.000 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.999 0.999 1.000 0.996 0.982 0.982 0.914 0.882 0.944 0.768
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 136 135 137 138 139 140
overlap 0.758 0.997 0.971 0.871 0.871 0.990 0.938 0.850 0.865 0.737
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 141 143 144 145 146 147 149 148 150
overlap 0.560 0.717 0.933 0.891 0.966 0.970 0.989 0.891 0.907 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 155 154 156 157 158 159 160
overlap 0.990 0.984 0.989 0.734 0.685 0.893 0.958 0.984 0.984 0.936
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.950 0.995 0.986 0.942 0.956 0.996 0.959 0.970 0.959 0.815
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.818 0.965 0.998 0.932 0.896 0.911 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7555 (Exact = 0.7500)
center of mass
--------------
x = 0.10238560 y = 0.13455692 z = 0.10043448
moments of inertia (a.u.)
------------------
363.892096915854 -54.428161305381 -81.498673473990
-54.428161305381 289.158858648565 -94.786445401079
-81.498673473990 -94.786445401079 492.263608543048
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.367193 -0.568662 0.442604 -0.241135
1 0 1 0 -0.645067 1.205226 -1.424600 -0.425693
1 0 0 1 -0.525136 -0.511858 -0.690641 0.677364
2 2 0 0 -23.891482 -77.184221 -75.373952 128.666691
2 1 1 0 -0.360053 -11.422569 -14.234916 25.297432
2 1 0 1 0.177118 -22.201573 -22.704782 45.083473
2 0 2 0 -24.552129 -96.603589 -87.223525 159.274986
2 0 1 1 -0.331153 -24.271163 -23.512426 47.452436
2 0 0 2 -24.676021 -37.641873 -35.122185 48.088037
Line search:
step= 1.00 grad=-2.4D-04 hess= 9.1D-06 energy= -578.045953 mode=restrict
new step= 4.00 predicted energy= -578.046522
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55649089 -0.30076333 -0.49448628
2 C 6.0000 -0.03447422 -0.28757005 -0.53827054
3 Cl 17.0000 0.57477753 1.01874558 0.63268463
4 C 6.0000 0.56251995 -1.56942714 -0.13119412
5 H 1.0000 -0.07354630 -2.41776153 0.07575327
6 H 1.0000 1.61891871 -1.63581600 0.05073704
7 H 1.0000 -1.96370260 0.66236537 -0.78756818
8 H 1.0000 -1.89635666 -0.53588238 0.51314827
9 H 1.0000 -1.91527437 -1.06698692 -1.18685251
10 H 1.0000 0.34557470 0.05331714 -1.50258720
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0446306765
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5363785849 -1.0745977200 1.7660695282
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 1823.2
Time prior to 1st pass: 1823.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0406238295 -7.34D+02 8.26D-04 7.39D-03 1845.6
5.80D-04 4.56D-03
d= 0,ls=0.0,diis 2 -578.0457300254 -5.11D-03 1.90D-04 2.45D-04 1868.0
1.66D-04 3.90D-04
d= 0,ls=0.0,diis 3 -578.0463531149 -6.23D-04 1.12D-04 4.48D-05 1890.5
1.06D-04 9.26D-05
d= 0,ls=0.0,diis 4 -578.0464815945 -1.28D-04 5.46D-05 3.91D-05 1912.9
5.13D-05 5.01D-05
d= 0,ls=0.0,diis 5 -578.0465213874 -3.98D-05 2.31D-05 1.76D-06 1935.3
2.53D-05 1.88D-06
d= 0,ls=0.0,diis 6 -578.0465239098 -2.52D-06 7.14D-06 2.79D-07 1957.8
5.82D-06 3.33D-07
d= 0,ls=0.0,diis 7 -578.0465242151 -3.05D-07 1.84D-06 6.68D-09 1980.1
1.03D-06 7.11D-09
Total DFT energy = -578.046524215139
One electron energy = -1102.546055906333
Coulomb energy = 415.114637918332
Exchange-Corr. energy = -46.659736903597
Nuclear repulsion energy = 156.044630676460
Numeric. integr. density = 40.999994313224
Total iterative time = 156.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026537D+02
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411436 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061810D+01
MO Center= -3.4D-02, -2.9D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453163 2 C s
39 0.069304 2 C s 43 -0.027646 2 C s
35 0.025678 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056716D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566432 4 C s 97 0.453587 4 C s
105 0.051740 4 C s 101 0.031042 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054874D+01
MO Center= -1.6D+00, -3.0D-01, -4.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566368 1 C s 2 0.453561 1 C s
10 0.055174 1 C s 6 0.030384 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795542D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615746 3 Cl s 61 0.498369 3 Cl s
60 -0.327510 3 Cl s 59 -0.121970 3 Cl s
64 0.025067 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521259D+00
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.925838 3 Cl py 67 0.747217 3 Cl pz
65 0.343347 3 Cl px 69 0.250995 3 Cl py
70 0.202569 3 Cl pz 68 0.093085 3 Cl px
72 0.034317 3 Cl py 73 0.027901 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514168D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.788230 3 Cl py 65 -0.694141 3 Cl px
67 -0.657352 3 Cl pz 69 0.213578 3 Cl py
68 -0.188084 3 Cl px 70 -0.178115 3 Cl pz
72 0.028283 3 Cl py 71 -0.025083 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.513947D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.967113 3 Cl px 67 -0.737530 3 Cl pz
68 0.262045 3 Cl px 66 0.236608 3 Cl py
70 -0.199835 3 Cl pz 69 0.064113 3 Cl py
71 0.034864 3 Cl px 73 -0.026610 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.646538D-01
MO Center= 1.2D-01, 9.5D-02, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.426150 3 Cl s 35 0.312904 2 C s
62 -0.249406 3 Cl s 101 0.163891 4 C s
6 0.148276 1 C s 64 0.141504 3 Cl s
61 -0.129660 3 Cl s 31 -0.108707 2 C s
105 0.094197 4 C s 80 0.082810 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.575539D-01
MO Center= 7.9D-03, 7.2D-02, 6.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.495247 3 Cl s 62 -0.288787 3 Cl s
6 -0.219422 1 C s 101 -0.204444 4 C s
64 0.194144 3 Cl s 35 -0.165017 2 C s
61 -0.150551 3 Cl s 43 0.116715 2 C s
105 -0.106509 4 C s 109 -0.098506 4 C s
Vector 11 Occ=1.000000D+00 E=-7.946023D-01
MO Center= -5.1D-01, -8.3D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.342540 4 C s 6 0.332109 1 C s
105 -0.171465 4 C s 10 0.131442 1 C s
97 0.119445 4 C s 2 -0.117839 1 C s
36 -0.096705 2 C px 1 -0.076937 1 C s
96 0.077205 4 C s 135 -0.070037 6 H s
Vector 12 Occ=1.000000D+00 E=-6.747537D-01
MO Center= -6.2D-02, -5.8D-01, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.337601 2 C s 101 -0.208350 4 C s
63 -0.163703 3 Cl s 6 -0.157719 1 C s
176 0.120885 10 H s 105 -0.114310 4 C s
175 0.112566 10 H s 31 -0.103554 2 C s
64 -0.100982 3 Cl s 62 0.097521 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.567373D-01
MO Center= -8.8D-02, -6.9D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221484 2 C s 102 0.194492 4 C px
136 0.153847 6 H s 38 -0.142356 2 C pz
98 0.134920 4 C px 146 0.113497 7 H s
135 0.111427 6 H s 109 -0.107568 4 C s
42 -0.104089 2 C pz 106 0.104241 4 C px
Vector 14 Occ=1.000000D+00 E=-5.336404D-01
MO Center= -2.3D-01, -5.4D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.174406 3 Cl py 38 -0.156221 2 C pz
64 0.142923 3 Cl s 9 -0.139594 1 C pz
102 -0.124254 4 C px 103 -0.116463 4 C py
42 -0.114836 2 C pz 66 -0.114672 3 Cl py
126 0.114296 5 H s 156 -0.101909 8 H s
Vector 15 Occ=1.000000D+00 E=-5.140342D-01
MO Center= -4.7D-01, -7.7D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187817 4 C py 8 -0.159303 1 C py
37 -0.151612 2 C py 126 -0.147399 5 H s
166 0.140556 9 H s 99 0.128946 4 C py
74 0.127848 3 Cl px 36 0.125427 2 C px
4 -0.108823 1 C py 41 -0.107006 2 C py
Vector 16 Occ=1.000000D+00 E=-4.534149D-01
MO Center= -8.8D-01, -4.2D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203590 1 C pz 156 0.199429 8 H s
13 0.153649 1 C pz 155 0.147701 8 H s
5 0.140126 1 C pz 36 0.138259 2 C px
7 -0.128641 1 C px 43 0.125537 2 C s
176 0.121164 10 H s 40 0.118518 2 C px
Vector 17 Occ=1.000000D+00 E=-4.450228D-01
MO Center= -7.5D-01, -4.3D-01, -4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.201523 1 C py 146 0.197977 7 H s
102 -0.165791 4 C px 12 0.159473 1 C py
145 0.147102 7 H s 4 0.138015 1 C py
36 0.128788 2 C px 136 -0.129133 6 H s
7 -0.127388 1 C px 37 -0.118956 2 C py
Vector 18 Occ=1.000000D+00 E=-4.365225D-01
MO Center= -2.1D-01, -6.0D-02, -3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.263994 3 Cl py 76 0.229248 3 Cl pz
66 -0.169105 3 Cl py 67 -0.146524 3 Cl pz
166 -0.141389 9 H s 64 0.139478 3 Cl s
78 0.128018 3 Cl py 72 0.126688 3 Cl py
9 0.117706 1 C pz 37 -0.114774 2 C py
Vector 19 Occ=1.000000D+00 E=-3.640571D-01
MO Center= 4.6D-01, 7.5D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.413523 3 Cl px 77 0.284329 3 Cl px
75 -0.260149 3 Cl py 65 -0.254428 3 Cl px
76 0.201458 3 Cl pz 71 0.193374 3 Cl px
78 -0.191491 3 Cl py 66 0.160036 3 Cl py
43 -0.140401 2 C s 79 0.131637 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.589554D-01
MO Center= 4.7D-01, 8.4D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.371975 3 Cl pz 74 -0.318154 3 Cl px
79 0.261344 3 Cl pz 67 -0.227924 3 Cl pz
75 -0.220437 3 Cl py 77 -0.219320 3 Cl px
65 0.195848 3 Cl px 73 0.173504 3 Cl pz
43 -0.151686 2 C s 71 -0.149354 3 Cl px
Vector 21 Occ=1.000000D+00 E=-2.838261D-01
MO Center= 5.2D-01, -1.2D+00, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.398543 4 C pz 104 0.361850 4 C pz
100 0.237138 4 C pz 75 0.220176 3 Cl py
78 0.154243 3 Cl py 107 0.142488 4 C py
66 -0.130216 3 Cl py 80 -0.118413 3 Cl s
103 0.117841 4 C py 177 0.114306 10 H s
Vector 22 Occ=0.000000D+00 E=-3.710407D-03
MO Center= -9.2D-01, -1.3D+00, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.765078 1 C s 43 -4.569876 2 C s
109 4.202032 4 C s 178 -1.917670 10 H s
128 -1.759927 5 H s 44 1.537861 2 C px
168 -1.416765 9 H s 46 -1.358670 2 C pz
148 -0.880835 7 H s 45 0.824435 2 C py
Vector 23 Occ=0.000000D+00 E= 1.321406D-02
MO Center= -3.9D-01, -1.2D+00, -9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.312510 2 C s 14 -3.949913 1 C s
178 -3.390089 10 H s 109 -2.703099 4 C s
128 2.653673 5 H s 158 1.122665 8 H s
15 -0.945412 1 C px 80 -0.840349 3 Cl s
148 -0.775230 7 H s 46 -0.733882 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.623150D-02
MO Center= 2.1D-01, -1.1D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.935166 1 C s 109 -3.397044 4 C s
138 3.125107 6 H s 148 -2.032140 7 H s
168 -1.350477 9 H s 178 1.259800 10 H s
110 -1.122933 4 C px 158 -0.955785 8 H s
43 -0.877258 2 C s 128 0.751220 5 H s
Vector 25 Occ=0.000000D+00 E= 2.776785D-02
MO Center= -1.3D+00, -8.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.871085 6 H s 168 -2.861933 9 H s
158 2.787112 8 H s 128 -2.406632 5 H s
148 2.029211 7 H s 110 -1.771409 4 C px
178 -1.751533 10 H s 44 1.508516 2 C px
17 -0.959947 1 C pz 46 -0.789944 2 C pz
Vector 26 Occ=0.000000D+00 E= 3.964661D-02
MO Center= -3.4D-01, -2.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.988906 2 C s 80 -4.056825 3 Cl s
14 -2.872526 1 C s 138 2.815132 6 H s
109 -2.694614 4 C s 128 -2.587415 5 H s
168 2.453530 9 H s 158 -2.230880 8 H s
178 -1.896840 10 H s 111 -1.466562 4 C py
Vector 27 Occ=0.000000D+00 E= 4.700446D-02
MO Center= 3.2D-01, 4.4D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.280437 2 C s 109 -5.889522 4 C s
14 -4.229325 1 C s 80 2.448957 3 Cl s
158 -2.312689 8 H s 45 -2.212024 2 C py
178 -2.195630 10 H s 148 1.890279 7 H s
138 1.703285 6 H s 46 -1.308976 2 C pz
Vector 28 Occ=0.000000D+00 E= 4.780702D-02
MO Center= -1.2D+00, -7.6D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.434712 2 C s 109 -5.794352 4 C s
128 4.713671 5 H s 148 4.646233 7 H s
168 -3.509739 9 H s 138 -3.319596 6 H s
110 3.246953 4 C px 158 -2.693086 8 H s
16 -2.260497 1 C py 44 -1.259115 2 C px
Vector 29 Occ=0.000000D+00 E= 7.134673D-02
MO Center= -4.8D-01, -5.0D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.470901 2 C s 109 -12.873614 4 C s
14 -12.752008 1 C s 15 -4.602317 1 C px
46 4.372766 2 C pz 45 -3.879141 2 C py
178 3.878394 10 H s 44 -3.585193 2 C px
111 -2.959560 4 C py 110 2.806174 4 C px
Vector 30 Occ=0.000000D+00 E= 8.370980D-02
MO Center= -2.5D-01, -6.6D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.780350 2 C s 109 -8.204880 4 C s
45 -4.207589 2 C py 111 -3.380146 4 C py
14 -2.662752 1 C s 158 2.475829 8 H s
16 2.058547 1 C py 128 -1.607893 5 H s
17 -1.461691 1 C pz 148 -1.351877 7 H s
Vector 31 Occ=0.000000D+00 E= 9.349376D-02
MO Center= -3.7D-01, -2.6D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.943604 2 C s 14 -8.109300 1 C s
44 -3.358834 2 C px 15 -3.071757 1 C px
80 -2.681541 3 Cl s 45 1.625252 2 C py
168 -1.523700 9 H s 17 -1.340890 1 C pz
16 -1.076498 1 C py 178 0.929223 10 H s
Vector 32 Occ=0.000000D+00 E= 1.053514D-01
MO Center= -7.3D-02, 5.4D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.111193 2 C s 14 -13.493262 1 C s
109 -10.339388 4 C s 15 -4.679167 1 C px
80 -3.390395 3 Cl s 44 -3.272051 2 C px
45 -3.261218 2 C py 168 2.905455 9 H s
46 2.339813 2 C pz 158 -2.350320 8 H s
Vector 33 Occ=0.000000D+00 E= 1.167602D-01
MO Center= 1.6D-01, 1.4D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.678671 2 C s 14 -3.663307 1 C s
46 2.502196 2 C pz 80 -2.405928 3 Cl s
44 -2.349442 2 C px 158 2.235448 8 H s
128 -2.041471 5 H s 110 1.964492 4 C px
16 -1.707022 1 C py 82 1.451141 3 Cl py
Vector 34 Occ=0.000000D+00 E= 1.216378D-01
MO Center= 6.2D-01, -8.0D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.797641 4 C s 14 15.230854 1 C s
44 11.581668 2 C px 111 -5.574816 4 C py
45 -5.165841 2 C py 15 4.994583 1 C px
43 3.378363 2 C s 112 3.210660 4 C pz
128 -2.999914 5 H s 168 2.568646 9 H s
Vector 35 Occ=0.000000D+00 E= 1.261383D-01
MO Center= -9.5D-02, 2.6D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.770909 4 C s 14 11.985789 1 C s
46 6.547256 2 C pz 44 5.386475 2 C px
43 5.052451 2 C s 158 4.530716 8 H s
17 -4.506121 1 C pz 80 -4.050678 3 Cl s
45 -3.869999 2 C py 111 -3.578895 4 C py
Vector 36 Occ=0.000000D+00 E= 1.304850D-01
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.669283 1 C s 43 -7.685360 2 C s
46 -4.292003 2 C pz 109 4.298910 4 C s
44 3.667031 2 C px 80 3.586707 3 Cl s
128 -3.478693 5 H s 158 -3.159359 8 H s
168 -2.644109 9 H s 178 -2.252893 10 H s
Vector 37 Occ=0.000000D+00 E= 1.327229D-01
MO Center= 1.5D-01, 1.6D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.412714 2 C s 80 -11.017550 3 Cl s
46 5.834651 2 C pz 45 4.887712 2 C py
109 -4.584898 4 C s 83 3.347731 3 Cl pz
44 3.162898 2 C px 17 -2.620636 1 C pz
111 -2.358130 4 C py 16 -1.703156 1 C py
Vector 38 Occ=0.000000D+00 E= 1.425740D-01
MO Center= 1.1D-01, 3.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.752687 5 H s 168 -4.400093 9 H s
110 4.371956 4 C px 109 -3.798172 4 C s
43 3.564645 2 C s 45 -3.251267 2 C py
111 3.122498 4 C py 138 -2.904867 6 H s
16 -2.642108 1 C py 82 2.127261 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.498288D-01
MO Center= -9.0D-02, -9.4D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.380081 2 C s 14 -7.936259 1 C s
178 -5.664809 10 H s 128 4.816932 5 H s
46 -3.923348 2 C pz 111 3.204941 4 C py
109 -2.997014 4 C s 15 -2.847017 1 C px
148 -2.767775 7 H s 16 2.302945 1 C py
Vector 40 Occ=0.000000D+00 E= 1.519303D-01
MO Center= -2.3D-01, -4.3D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.594369 2 C s 14 14.397905 1 C s
148 -5.131618 7 H s 138 4.914753 6 H s
178 4.241012 10 H s 110 -4.219844 4 C px
46 2.439068 2 C pz 16 2.410214 1 C py
44 2.174109 2 C px 158 -2.067394 8 H s
Vector 41 Occ=0.000000D+00 E= 1.589893D-01
MO Center= -1.3D-01, -6.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.898571 4 C s 14 -15.952373 1 C s
110 -6.541818 4 C px 15 -5.940105 1 C px
43 -5.712646 2 C s 111 4.253608 4 C py
138 4.157444 6 H s 44 -4.051530 2 C px
17 -3.726189 1 C pz 148 -3.394074 7 H s
Vector 42 Occ=0.000000D+00 E= 1.662565D-01
MO Center= 7.2D-01, -9.9D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.943846 2 C s 109 -19.398707 4 C s
14 -8.519261 1 C s 138 8.277227 6 H s
111 -6.788179 4 C py 128 -6.205988 5 H s
110 -5.572991 4 C px 44 4.854882 2 C px
80 -4.031665 3 Cl s 148 3.619504 7 H s
Vector 43 Occ=0.000000D+00 E= 1.841882D-01
MO Center= -8.5D-01, -1.1D+00, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.381369 2 C s 109 -20.679090 4 C s
110 7.347632 4 C px 148 5.692760 7 H s
14 -5.597627 1 C s 45 -5.306722 2 C py
128 5.042160 5 H s 46 4.819284 2 C pz
158 -4.377489 8 H s 138 -3.677884 6 H s
Vector 44 Occ=0.000000D+00 E= 1.957380D-01
MO Center= -1.2D+00, -4.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.206845 2 C s 80 -13.663844 3 Cl s
168 6.810868 9 H s 14 -6.144980 1 C s
158 -3.430284 8 H s 17 3.102004 1 C pz
82 3.031844 3 Cl py 46 2.935381 2 C pz
16 2.895170 1 C py 45 2.856996 2 C py
Vector 45 Occ=0.000000D+00 E= 2.097373D-01
MO Center= -8.4D-01, -7.7D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.142584 2 C s 14 -23.204639 1 C s
109 -10.665856 4 C s 44 -9.343430 2 C px
15 -7.506332 1 C px 128 3.559244 5 H s
110 3.211800 4 C px 127 3.084968 5 H s
45 -3.045864 2 C py 105 -2.576594 4 C s
Vector 46 Occ=0.000000D+00 E= 2.202501D-01
MO Center= -5.5D-01, -5.5D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.166488 2 C s 14 -29.011131 1 C s
109 -27.998646 4 C s 46 9.001112 2 C pz
44 -8.814570 2 C px 45 -7.979028 2 C py
15 -6.568359 1 C px 178 5.989578 10 H s
110 4.571197 4 C px 80 -4.104866 3 Cl s
Vector 47 Occ=0.000000D+00 E= 2.405598D-01
MO Center= -5.4D-01, -2.0D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -15.498071 3 Cl s 43 14.110994 2 C s
14 -12.037527 1 C s 109 11.583598 4 C s
45 7.040495 2 C py 44 -5.735913 2 C px
111 4.191435 4 C py 46 3.943766 2 C pz
167 3.397618 9 H s 82 3.258438 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.481208D-01
MO Center= -7.5D-03, -7.8D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.930726 4 C px 109 -4.311843 4 C s
138 -4.139611 6 H s 14 3.908838 1 C s
137 -3.730193 6 H s 105 3.666104 4 C s
80 3.510054 3 Cl s 43 2.867639 2 C s
16 -2.811724 1 C py 45 -2.814815 2 C py
Vector 49 Occ=0.000000D+00 E= 2.688325D-01
MO Center= 1.4D-01, -5.4D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.466488 2 C s 14 -13.350634 1 C s
109 -7.157943 4 C s 80 -6.754081 3 Cl s
177 -4.754667 10 H s 44 4.624087 2 C px
110 -4.009944 4 C px 178 -4.024208 10 H s
111 -3.673190 4 C py 10 -3.273677 1 C s
Vector 50 Occ=0.000000D+00 E= 2.933738D-01
MO Center= -3.2D-01, -5.4D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.197081 1 C s 43 -8.093695 2 C s
109 -5.890508 4 C s 39 -5.375193 2 C s
15 4.261465 1 C px 45 -4.107906 2 C py
44 3.868624 2 C px 105 3.800457 4 C s
10 2.949672 1 C s 157 -2.729353 8 H s
Vector 51 Occ=0.000000D+00 E= 3.232772D-01
MO Center= -7.1D-01, -8.1D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.467528 2 C s 14 -28.453184 1 C s
109 -16.090922 4 C s 10 -8.255137 1 C s
110 6.032707 4 C px 39 5.688070 2 C s
44 -4.867805 2 C px 127 4.540652 5 H s
147 3.607340 7 H s 148 3.282267 7 H s
Vector 52 Occ=0.000000D+00 E= 3.341903D-01
MO Center= -6.6D-01, -2.9D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.446338 2 C s 109 -23.701298 4 C s
80 -15.686129 3 Cl s 177 -5.994880 10 H s
46 5.601112 2 C pz 157 -5.471938 8 H s
111 -4.745655 4 C py 105 -4.040114 4 C s
39 3.593125 2 C s 167 -3.575764 9 H s
Vector 53 Occ=0.000000D+00 E= 4.151658D-01
MO Center= -2.4D-01, -3.8D-01, -8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.212803 4 C s 10 -4.887740 1 C s
101 -2.892465 4 C s 167 2.184366 9 H s
109 -2.144523 4 C s 168 1.957872 9 H s
80 -1.662503 3 Cl s 107 1.641318 4 C py
119 -1.634633 4 C dxx 15 1.614673 1 C px
Vector 54 Occ=0.000000D+00 E= 4.248262D-01
MO Center= -2.8D-01, 3.0D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.788012 2 C s 14 -11.753171 1 C s
109 -5.161448 4 C s 10 -4.523667 1 C s
39 -3.864122 2 C s 80 -3.387639 3 Cl s
44 -3.318332 2 C px 64 2.284637 3 Cl s
157 1.985327 8 H s 15 -1.901049 1 C px
Vector 55 Occ=0.000000D+00 E= 4.352377D-01
MO Center= 2.4D-02, -1.5D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.709459 2 C s 109 -15.572151 4 C s
111 -3.933973 4 C py 10 -3.367297 1 C s
45 -3.081745 2 C py 64 2.964739 3 Cl s
46 2.808044 2 C pz 80 -2.609600 3 Cl s
137 2.376547 6 H s 147 2.309563 7 H s
Vector 56 Occ=0.000000D+00 E= 4.381809D-01
MO Center= -2.0D-01, 1.1D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.753938 2 C s 14 -9.365104 1 C s
109 -9.235237 4 C s 44 -5.389733 2 C px
46 5.114334 2 C pz 10 -4.594558 1 C s
105 -4.506172 4 C s 80 -4.435076 3 Cl s
110 4.267209 4 C px 45 -3.685077 2 C py
Vector 57 Occ=0.000000D+00 E= 4.681780D-01
MO Center= -6.1D-02, -7.3D-02, 7.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.875011 1 C s 43 -5.352001 2 C s
10 4.861660 1 C s 39 -4.143300 2 C s
128 2.995206 5 H s 46 -2.759019 2 C pz
105 2.772060 4 C s 147 -2.430379 7 H s
110 2.185844 4 C px 138 -2.126825 6 H s
Vector 58 Occ=0.000000D+00 E= 4.733701D-01
MO Center= -5.5D-02, -3.1D-01, 3.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.533427 2 C s 105 -5.620650 4 C s
80 -3.188391 3 Cl s 158 -2.426378 8 H s
17 2.382206 1 C pz 101 1.996742 4 C s
157 -1.942404 8 H s 109 1.697323 4 C s
64 -1.648511 3 Cl s 128 -1.575748 5 H s
Vector 59 Occ=0.000000D+00 E= 4.888699D-01
MO Center= 9.5D-02, 5.5D-01, 8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.527162 4 C s 43 8.795887 2 C s
10 -5.325583 1 C s 39 4.026026 2 C s
45 -2.348509 2 C py 78 1.658777 3 Cl py
80 -1.502992 3 Cl s 6 1.388123 1 C s
127 1.343764 5 H s 44 1.236402 2 C px
Vector 60 Occ=0.000000D+00 E= 5.031541D-01
MO Center= 1.3D-01, 1.1D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.943531 1 C s 39 -8.060467 2 C s
43 3.983586 2 C s 14 -2.957926 1 C s
46 2.892616 2 C pz 138 -2.637081 6 H s
6 -2.552379 1 C s 110 2.231916 4 C px
109 2.206245 4 C s 35 2.181256 2 C s
Vector 61 Occ=0.000000D+00 E= 5.124808D-01
MO Center= -7.1D-02, -1.6D-01, 5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.708437 2 C s 39 -9.029321 2 C s
109 -8.249887 4 C s 46 5.984515 2 C pz
80 -4.258483 3 Cl s 105 3.275436 4 C s
35 2.553883 2 C s 17 -2.467143 1 C pz
178 2.065444 10 H s 10 2.029312 1 C s
Vector 62 Occ=0.000000D+00 E= 5.228850D-01
MO Center= -2.8D-01, -1.6D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.084753 1 C s 14 -6.448043 1 C s
39 -5.567808 2 C s 105 4.575439 4 C s
43 4.093328 2 C s 138 3.241513 6 H s
110 -2.826583 4 C px 6 -2.116270 1 C s
40 2.027338 2 C px 46 -1.837546 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.324752D-01
MO Center= 4.0D-01, -1.6D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.973398 1 C s 43 -5.755861 2 C s
44 4.724875 2 C px 10 -3.829542 1 C s
46 -3.514888 2 C pz 178 -3.289002 10 H s
109 2.964438 4 C s 128 -2.672545 5 H s
80 2.644534 3 Cl s 39 -2.481084 2 C s
Vector 64 Occ=0.000000D+00 E= 5.434024D-01
MO Center= 4.7D-01, -7.4D-01, -9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.735390 2 C s 105 -9.201620 4 C s
14 -8.269434 1 C s 80 -7.030901 3 Cl s
109 3.876887 4 C s 39 3.769166 2 C s
101 3.226647 4 C s 177 -2.618715 10 H s
64 2.370722 3 Cl s 45 2.235691 2 C py
Vector 65 Occ=0.000000D+00 E= 5.549867D-01
MO Center= 1.9D-02, -2.2D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.464503 2 C s 14 4.797745 1 C s
105 3.303786 4 C s 80 -2.654277 3 Cl s
177 -2.646400 10 H s 158 -2.601280 8 H s
10 -2.426022 1 C s 35 -2.142691 2 C s
137 -1.816818 6 H s 17 1.710747 1 C pz
Vector 66 Occ=0.000000D+00 E= 5.721696D-01
MO Center= -2.6D-01, -1.1D+00, -2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.817090 2 C s 14 -11.650162 1 C s
109 -10.060157 4 C s 10 -6.936481 1 C s
105 -3.825882 4 C s 15 -3.581299 1 C px
46 3.452698 2 C pz 80 -3.227088 3 Cl s
44 -2.987683 2 C px 45 -2.915348 2 C py
Vector 67 Occ=0.000000D+00 E= 5.760893D-01
MO Center= -2.9D-01, -6.2D-01, 3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.301686 2 C s 14 10.681679 1 C s
10 5.402799 1 C s 109 5.271068 4 C s
44 4.725581 2 C px 64 4.387490 3 Cl s
80 -3.997814 3 Cl s 105 3.540593 4 C s
15 2.971687 1 C px 39 2.948859 2 C s
Vector 68 Occ=0.000000D+00 E= 5.875543D-01
MO Center= -5.2D-01, -6.8D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.278598 2 C s 105 -6.705074 4 C s
43 5.796894 2 C s 64 -3.612586 3 Cl s
177 -3.024416 10 H s 109 -2.919322 4 C s
35 -2.554591 2 C s 167 -2.191738 9 H s
14 -1.941234 1 C s 13 -1.787467 1 C pz
Vector 69 Occ=0.000000D+00 E= 5.913972D-01
MO Center= -1.3D+00, -1.6D-02, -5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.184486 1 C s 14 3.403792 1 C s
44 3.420179 2 C px 147 -3.277594 7 H s
6 -3.025888 1 C s 11 -2.992000 1 C px
15 2.332418 1 C px 40 -2.270379 2 C px
128 -2.145739 5 H s 24 -2.120699 1 C dxx
Vector 70 Occ=0.000000D+00 E= 6.076907D-01
MO Center= -6.6D-01, -9.0D-01, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.033666 2 C s 10 -5.269471 1 C s
157 3.537798 8 H s 109 -3.315167 4 C s
14 -3.158806 1 C s 13 -2.977430 1 C pz
105 2.570679 4 C s 158 -2.134990 8 H s
128 1.755126 5 H s 127 -1.649446 5 H s
Vector 71 Occ=0.000000D+00 E= 6.101487D-01
MO Center= -5.5D-01, -3.3D-01, -4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.551926 2 C s 43 -4.029597 2 C s
109 2.495804 4 C s 177 -2.453525 10 H s
105 2.367584 4 C s 12 2.206268 1 C py
64 -2.145565 3 Cl s 10 -2.023580 1 C s
147 -1.974185 7 H s 167 1.888754 9 H s
Vector 72 Occ=0.000000D+00 E= 6.144862D-01
MO Center= -2.3D-01, -5.9D-01, -5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.860897 2 C s 10 -6.862292 1 C s
43 6.510532 2 C s 14 -3.923954 1 C s
177 -3.593222 10 H s 105 -3.505887 4 C s
80 -3.404661 3 Cl s 35 -3.106646 2 C s
106 -2.265132 4 C px 167 2.197928 9 H s
Vector 73 Occ=0.000000D+00 E= 6.323925D-01
MO Center= -1.5D-02, -9.3D-02, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.345140 2 C s 109 -14.412883 4 C s
39 8.877092 2 C s 14 -8.038347 1 C s
64 -7.284077 3 Cl s 177 -4.052515 10 H s
105 -3.514216 4 C s 10 -3.151104 1 C s
45 -2.719655 2 C py 63 2.566172 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.518423D-01
MO Center= 3.5D-02, -1.5D+00, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.067567 2 C s 14 -14.888736 1 C s
10 -7.859709 1 C s 109 -7.700486 4 C s
39 5.313069 2 C s 80 -5.276132 3 Cl s
110 4.995732 4 C px 127 4.620737 5 H s
44 -4.578314 2 C px 105 -3.962110 4 C s
Vector 75 Occ=0.000000D+00 E= 6.812724D-01
MO Center= -8.9D-02, -4.4D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.102773 4 C s 105 -7.374820 4 C s
64 6.270874 3 Cl s 14 -5.960265 1 C s
39 5.253345 2 C s 45 5.075394 2 C py
80 -4.798442 3 Cl s 43 -4.712712 2 C s
41 -3.782732 2 C py 110 -3.398805 4 C px
Vector 76 Occ=0.000000D+00 E= 6.917313D-01
MO Center= -1.1D-01, -4.4D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.001750 2 C s 10 10.336865 1 C s
105 -7.774167 4 C s 80 -7.066500 3 Cl s
109 -4.705340 4 C s 40 4.333026 2 C px
157 -4.260301 8 H s 39 4.176627 2 C s
107 -3.502850 4 C py 147 -3.233885 7 H s
Vector 77 Occ=0.000000D+00 E= 7.206934D-01
MO Center= -8.8D-01, -2.0D-01, -3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.143011 1 C s 43 -13.928737 2 C s
39 8.363815 2 C s 10 -6.116551 1 C s
109 4.690248 4 C s 44 4.429319 2 C px
15 4.015207 1 C px 80 -3.722742 3 Cl s
40 -3.600161 2 C px 11 -3.433110 1 C px
Vector 78 Occ=0.000000D+00 E= 7.368925D-01
MO Center= -1.8D-01, -2.7D-01, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.360060 2 C s 39 -18.094089 2 C s
109 -14.595106 4 C s 80 -7.635423 3 Cl s
105 6.930358 4 C s 35 5.563999 2 C s
10 4.811627 1 C s 14 -4.578078 1 C s
111 -3.397389 4 C py 58 3.358468 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.978259D-01
MO Center= -3.4D-01, 7.2D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -6.659790 1 C s 10 6.439403 1 C s
43 5.020128 2 C s 39 -4.275786 2 C s
40 2.688293 2 C px 105 -2.400894 4 C s
11 2.213403 1 C px 109 2.217755 4 C s
12 2.116211 1 C py 80 -2.011459 3 Cl s
Vector 80 Occ=0.000000D+00 E= 8.073517D-01
MO Center= 1.6D-01, -1.5D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.958578 2 C s 39 -8.803444 2 C s
14 -7.353362 1 C s 109 -4.470240 4 C s
80 -2.919371 3 Cl s 105 2.860013 4 C s
64 2.753560 3 Cl s 10 2.664200 1 C s
35 2.320655 2 C s 106 1.972059 4 C px
Vector 81 Occ=0.000000D+00 E= 8.592855D-01
MO Center= -5.1D-01, -5.9D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.914510 2 C s 109 -3.936671 4 C s
14 -1.794703 1 C s 39 -1.712484 2 C s
42 -1.581500 2 C pz 41 1.354396 2 C py
80 -1.246534 3 Cl s 13 1.226357 1 C pz
106 1.196927 4 C px 136 -1.191963 6 H s
Vector 82 Occ=0.000000D+00 E= 8.855335D-01
MO Center= 2.6D-01, 1.0D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.932562 3 Cl s 39 -5.651103 2 C s
43 5.425860 2 C s 80 -3.204401 3 Cl s
63 -2.933464 3 Cl s 105 -2.154814 4 C s
90 -1.843798 3 Cl dxx 78 -1.796938 3 Cl py
95 -1.594821 3 Cl dzz 35 1.493266 2 C s
Vector 83 Occ=0.000000D+00 E= 9.156903D-01
MO Center= -9.0D-01, -5.3D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.456732 2 C s 105 -2.014139 4 C s
10 -1.659171 1 C s 42 1.509292 2 C pz
41 -1.376376 2 C py 106 1.296270 4 C px
35 -1.022841 2 C s 40 -1.010157 2 C px
109 0.930365 4 C s 176 0.917463 10 H s
Vector 84 Occ=0.000000D+00 E= 9.226750D-01
MO Center= 1.8D-01, -1.3D+00, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.635333 2 C s 43 4.539206 2 C s
10 -3.992487 1 C s 64 -3.665814 3 Cl s
106 3.062853 4 C px 109 -2.970981 4 C s
40 -2.835650 2 C px 35 -2.136739 2 C s
105 -1.879502 4 C s 136 -1.701998 6 H s
Vector 85 Occ=0.000000D+00 E= 9.761513D-01
MO Center= -1.6D-01, -9.4D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.666336 1 C s 109 3.347701 4 C s
39 -3.294319 2 C s 14 -2.314106 1 C s
40 2.032452 2 C px 11 1.858545 1 C px
105 -1.534938 4 C s 64 -1.392310 3 Cl s
27 -1.280568 1 C dyy 41 1.268660 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011852D+00
MO Center= -3.9D-01, -5.7D-01, -4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.278534 1 C s 39 -2.964305 2 C s
6 -2.400786 1 C s 40 -2.155899 2 C px
42 2.098715 2 C pz 177 1.501163 10 H s
29 -1.461313 1 C dzz 176 1.345561 10 H s
27 -1.316125 1 C dyy 64 -1.293524 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.037222D+00
MO Center= -1.7D-02, -1.1D+00, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.006154 2 C s 105 -3.341849 4 C s
109 -2.532640 4 C s 10 -2.297944 1 C s
39 2.278234 2 C s 41 -1.928805 2 C py
80 -1.910859 3 Cl s 46 1.797672 2 C pz
64 1.766180 3 Cl s 107 -1.058547 4 C py
Vector 88 Occ=0.000000D+00 E= 1.066306D+00
MO Center= -4.5D-01, -3.9D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.665830 2 C s 105 -5.792978 4 C s
64 -5.398844 3 Cl s 14 -3.179845 1 C s
43 2.810625 2 C s 42 2.607381 2 C pz
106 2.116497 4 C px 63 1.804841 3 Cl s
35 -1.781583 2 C s 107 -1.679804 4 C py
Vector 89 Occ=0.000000D+00 E= 1.090130D+00
MO Center= -3.5D-01, -8.4D-01, -4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.663730 4 C s 39 2.517395 2 C s
43 -2.476314 2 C s 64 -2.451062 3 Cl s
42 2.431747 2 C pz 14 1.833593 1 C s
41 1.685180 2 C py 110 1.693142 4 C px
176 1.417433 10 H s 35 -1.399951 2 C s
Vector 90 Occ=0.000000D+00 E= 1.116497D+00
MO Center= -5.0D-01, -7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.390985 4 C s 43 4.336315 2 C s
64 3.578034 3 Cl s 39 -3.456500 2 C s
46 2.504314 2 C pz 80 -2.489255 3 Cl s
13 1.689971 1 C pz 35 1.678058 2 C s
42 -1.621828 2 C pz 12 -1.601367 1 C py
Vector 91 Occ=0.000000D+00 E= 1.151424D+00
MO Center= -4.6D-01, -6.0D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.603398 2 C pz 13 -3.779030 1 C pz
43 -3.207262 2 C s 105 -3.004665 4 C s
39 2.617850 2 C s 41 -1.932490 2 C py
64 1.899640 3 Cl s 176 1.836592 10 H s
109 1.806941 4 C s 123 -1.480794 4 C dyz
Vector 92 Occ=0.000000D+00 E= 1.176143D+00
MO Center= -6.6D-01, -3.9D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.322094 2 C s 39 5.579927 2 C s
105 -5.568985 4 C s 10 -4.432883 1 C s
14 -3.631166 1 C s 109 -3.297404 4 C s
64 -2.549492 3 Cl s 80 -2.489082 3 Cl s
101 2.480220 4 C s 41 2.269654 2 C py
Vector 93 Occ=0.000000D+00 E= 1.188151D+00
MO Center= -7.9D-01, -3.4D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.531830 2 C s 43 6.161703 2 C s
10 -4.269655 1 C s 14 -4.137060 1 C s
105 -3.847871 4 C s 64 -3.743118 3 Cl s
41 -3.574308 2 C py 44 -2.321378 2 C px
35 -2.028131 2 C s 42 2.027133 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.223496D+00
MO Center= -6.2D-01, -6.5D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.660908 1 C s 105 -3.635188 4 C s
6 -2.070368 1 C s 41 -1.909470 2 C py
29 -1.802238 1 C dzz 42 -1.782658 2 C pz
12 1.734251 1 C py 27 -1.491106 1 C dyy
101 1.476504 4 C s 156 1.409436 8 H s
Vector 95 Occ=0.000000D+00 E= 1.244024D+00
MO Center= -2.5D-01, -7.4D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.789221 2 C s 105 -8.815206 4 C s
101 4.660302 4 C s 10 3.426984 1 C s
119 3.407168 4 C dxx 109 -3.244575 4 C s
124 3.137983 4 C dzz 14 -3.012184 1 C s
122 2.468477 4 C dyy 64 -2.453748 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.278225D+00
MO Center= -2.0D-01, -1.0D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.550093 2 C s 105 -8.554418 4 C s
39 7.065847 2 C s 14 -6.734987 1 C s
10 -5.078499 1 C s 107 -4.214288 4 C py
109 -2.888424 4 C s 80 -2.219948 3 Cl s
11 -2.195271 1 C px 41 -2.174423 2 C py
Vector 97 Occ=0.000000D+00 E= 1.309021D+00
MO Center= -5.3D-01, -7.0D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.560716 2 C s 109 -11.493234 4 C s
10 -10.036676 1 C s 105 6.737251 4 C s
39 -6.479143 2 C s 14 -6.434525 1 C s
40 -3.970741 2 C px 11 -3.723449 1 C px
45 -3.109744 2 C py 41 2.975064 2 C py
Vector 98 Occ=0.000000D+00 E= 1.315694D+00
MO Center= -5.4D-01, -4.8D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.113317 3 Cl s 39 -2.723741 2 C s
41 -2.663933 2 C py 14 -2.169706 1 C s
177 1.844727 10 H s 43 -1.647610 2 C s
46 1.643137 2 C pz 44 -1.628453 2 C px
10 1.582809 1 C s 110 1.519442 4 C px
Vector 99 Occ=0.000000D+00 E= 1.317750D+00
MO Center= -3.5D-01, -7.3D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.511705 2 C s 39 5.422883 2 C s
14 -5.204281 1 C s 105 -5.115062 4 C s
10 -4.204736 1 C s 80 -3.259538 3 Cl s
11 -2.515661 1 C px 41 -2.480873 2 C py
109 -2.391392 4 C s 40 -1.810691 2 C px
Vector 100 Occ=0.000000D+00 E= 1.348796D+00
MO Center= -7.0D-01, -5.4D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.836371 2 C s 40 -4.504987 2 C px
43 -4.180933 2 C s 6 -2.515220 1 C s
58 -2.503674 2 C dzz 14 2.356846 1 C s
35 -2.235091 2 C s 24 -2.171405 1 C dxx
44 1.983261 2 C px 109 1.816607 4 C s
Vector 101 Occ=0.000000D+00 E= 1.378574D+00
MO Center= -7.0D-01, -5.1D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.539650 2 C s 39 -4.563936 2 C s
10 -3.742836 1 C s 6 2.846521 1 C s
24 2.795455 1 C dxx 119 2.743855 4 C dxx
27 2.555445 1 C dyy 136 -2.468681 6 H s
105 -2.363997 4 C s 44 -2.050802 2 C px
Vector 102 Occ=0.000000D+00 E= 1.400015D+00
MO Center= -6.9D-01, -6.1D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.374723 2 C s 43 -3.875671 2 C s
10 3.003837 1 C s 119 -2.455141 4 C dxx
80 2.296202 3 Cl s 6 -2.056338 1 C s
101 -2.049931 4 C s 146 1.936522 7 H s
27 -1.867960 1 C dyy 42 1.676312 2 C pz
Vector 103 Occ=0.000000D+00 E= 1.421772D+00
MO Center= -3.9D-01, -4.9D-01, -7.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.967255 2 C s 57 2.633343 2 C dyz
14 -2.396941 1 C s 177 -1.406705 10 H s
39 1.381601 2 C s 183 1.335583 10 H py
55 -1.299510 2 C dxz 105 -1.303300 4 C s
109 -1.299055 4 C s 41 -1.208254 2 C py
Vector 104 Occ=0.000000D+00 E= 1.451054D+00
MO Center= -7.1D-02, -8.9D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.584483 2 C s 40 -4.088828 2 C px
43 -3.255545 2 C s 56 -3.101740 2 C dyy
14 3.051303 1 C s 35 -2.878386 2 C s
44 2.528985 2 C px 122 2.483273 4 C dyy
101 2.335254 4 C s 166 2.288692 9 H s
Vector 105 Occ=0.000000D+00 E= 1.474763D+00
MO Center= -6.8D-01, -5.4D-01, -8.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.617187 2 C s 39 9.371305 2 C s
10 -8.553803 1 C s 14 -5.558656 1 C s
109 -4.623379 4 C s 29 3.771541 1 C dzz
6 3.336223 1 C s 80 -3.155905 3 Cl s
177 -2.946073 10 H s 105 -2.901433 4 C s
Vector 106 Occ=0.000000D+00 E= 1.481326D+00
MO Center= -6.6D-01, -7.0D-01, -3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.392243 2 C s 43 -6.394419 2 C s
109 4.738446 4 C s 146 -3.014978 7 H s
12 2.924495 1 C py 105 -2.607019 4 C s
35 -2.580341 2 C s 10 -2.420164 1 C s
14 -2.264086 1 C s 156 2.071152 8 H s
Vector 107 Occ=0.000000D+00 E= 1.506271D+00
MO Center= -2.9D-02, -1.1D+00, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.957248 1 C s 14 -6.816892 1 C s
43 6.104124 2 C s 105 -5.638179 4 C s
6 -3.133486 1 C s 166 2.769860 9 H s
27 -2.559656 1 C dyy 29 -2.263859 1 C dzz
28 -1.937981 1 C dyz 24 -1.847244 1 C dxx
Vector 108 Occ=0.000000D+00 E= 1.522509D+00
MO Center= -5.6D-01, -5.2D-01, -5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.663974 2 C s 10 8.617981 1 C s
39 -7.255540 2 C s 14 -4.683152 1 C s
35 4.472157 2 C s 6 -4.446937 1 C s
156 4.126053 8 H s 58 3.782799 2 C dzz
176 -3.739254 10 H s 29 -3.713004 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.528356D+00
MO Center= -6.3D-01, -6.3D-01, -5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.456808 2 C s 10 6.274595 1 C s
43 -4.660578 2 C s 109 4.372299 4 C s
166 3.396106 9 H s 126 -2.599560 5 H s
56 2.241614 2 C dyy 12 2.198688 1 C py
27 -2.044982 1 C dyy 26 -1.967096 1 C dxz
Vector 110 Occ=0.000000D+00 E= 1.568254D+00
MO Center= 7.7D-02, -9.2D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.024487 4 C s 10 5.057201 1 C s
109 -4.505795 4 C s 14 4.095151 1 C s
122 -4.071591 4 C dyy 124 -2.619716 4 C dzz
6 -2.362555 1 C s 101 -2.333390 4 C s
29 -2.197517 1 C dzz 126 2.138777 5 H s
Vector 111 Occ=0.000000D+00 E= 1.605312D+00
MO Center= -5.0D-01, -3.9D-01, -5.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.394053 2 C s 10 -6.082771 1 C s
105 -5.709844 4 C s 109 3.549939 4 C s
14 -3.028492 1 C s 56 -2.830401 2 C dyy
58 -2.678919 2 C dzz 35 -2.573969 2 C s
43 -2.344550 2 C s 53 -2.294401 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.606926D+00
MO Center= -1.1D+00, -5.0D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.925954 2 C s 109 -7.304905 4 C s
10 7.136888 1 C s 80 -3.772766 3 Cl s
157 -3.332782 8 H s 176 -3.065059 10 H s
35 3.049787 2 C s 105 -2.874929 4 C s
177 -2.346651 10 H s 58 2.330412 2 C dzz
Vector 113 Occ=0.000000D+00 E= 1.644719D+00
MO Center= -8.1D-01, -3.9D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.397367 2 C s 43 -12.255697 2 C s
14 10.272821 1 C s 105 -5.921066 4 C s
35 -5.358693 2 C s 109 4.755683 4 C s
58 -4.606861 2 C dzz 176 4.410797 10 H s
55 3.461920 2 C dxz 56 -3.195109 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.704232D+00
MO Center= -6.5D-01, -8.9D-01, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.405387 1 C s 6 -5.635302 1 C s
39 -4.895513 2 C s 27 -4.542778 1 C dyy
14 -4.515604 1 C s 136 -4.383994 6 H s
146 3.985790 7 H s 119 3.724836 4 C dxx
109 3.638019 4 C s 64 3.452398 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.786536D+00
MO Center= 6.9D-02, -3.9D-01, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.911628 3 Cl s 14 5.822117 1 C s
126 -4.724216 5 H s 101 3.802875 4 C s
120 3.291004 4 C dxy 43 -3.118125 2 C s
122 3.039276 4 C dyy 119 3.013223 4 C dxx
80 -2.804001 3 Cl s 53 -2.744766 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.811752D+00
MO Center= 4.0D-01, 5.5D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.651063 3 Cl s 39 -7.001935 2 C s
80 -5.232047 3 Cl s 93 -4.550783 3 Cl dyy
95 -4.541960 3 Cl dzz 90 -4.468078 3 Cl dxx
35 3.018043 2 C s 53 3.001858 2 C dxx
101 -2.620590 4 C s 109 2.445956 4 C s
Vector 117 Occ=0.000000D+00 E= 2.351464D+00
MO Center= 4.2D-01, 8.4D-01, 5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.841732 3 Cl px 14 1.802152 1 C s
71 -1.659746 3 Cl px 39 1.519183 2 C s
109 -1.306620 4 C s 77 -1.095751 3 Cl px
10 -1.048068 1 C s 75 -0.959576 3 Cl py
72 0.861776 3 Cl py 44 0.803598 2 C px
Vector 118 Occ=0.000000D+00 E= 2.367648D+00
MO Center= 5.5D-01, 9.9D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.178812 2 C s 39 -2.414126 2 C s
76 1.693761 3 Cl pz 109 -1.536179 4 C s
73 -1.527157 3 Cl pz 75 -1.212749 3 Cl py
72 1.077065 3 Cl py 79 -1.049112 3 Cl pz
80 -1.010106 3 Cl s 105 0.910898 4 C s
Vector 119 Occ=0.000000D+00 E= 2.448813D+00
MO Center= 4.6D-01, 8.3D-01, 5.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.967958 2 C s 43 2.694034 2 C s
14 -2.116655 1 C s 10 -1.985899 1 C s
105 -1.463352 4 C s 109 -1.140065 4 C s
46 1.002738 2 C pz 85 0.956383 3 Cl dxy
6 0.826759 1 C s 176 -0.700458 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474102D+00
MO Center= 5.0D-01, 8.2D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.600379 2 C s 105 -2.124700 4 C s
80 -1.971884 3 Cl s 10 1.383975 1 C s
41 -1.096215 2 C py 109 -0.912391 4 C s
88 0.903937 3 Cl dyz 46 0.870788 2 C pz
74 -0.839918 3 Cl px 14 0.716388 1 C s
Vector 121 Occ=0.000000D+00 E= 2.490975D+00
MO Center= 4.9D-01, 8.0D-01, 5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.755358 4 C s 42 -1.418582 2 C pz
75 -1.419012 3 Cl py 76 -1.079189 3 Cl pz
86 1.074691 3 Cl dxz 45 1.054542 2 C py
72 1.046670 3 Cl py 105 0.992432 4 C s
107 0.950164 4 C py 39 -0.899099 2 C s
Vector 122 Occ=0.000000D+00 E= 2.536937D+00
MO Center= 1.0D-01, 6.6D-01, 4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.909750 2 C s 43 1.831831 2 C s
10 -1.690152 1 C s 40 -1.486384 2 C px
80 -1.192801 3 Cl s 156 1.189886 8 H s
86 1.034417 3 Cl dxz 85 0.925805 3 Cl dxy
146 0.913298 7 H s 166 -0.868373 9 H s
Vector 123 Occ=0.000000D+00 E= 2.582880D+00
MO Center= 5.1D-01, 6.9D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.300224 2 C s 64 -1.401873 3 Cl s
43 -1.352000 2 C s 105 -1.310980 4 C s
41 -1.196538 2 C py 95 1.121013 3 Cl dzz
44 -0.930457 2 C px 110 0.845407 4 C px
46 0.837373 2 C pz 89 -0.799188 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.654950D+00
MO Center= -1.0D+00, -1.4D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.940476 2 C s 109 -2.856642 4 C s
14 -2.804702 1 C s 146 -2.603525 7 H s
176 2.450365 10 H s 39 -2.180071 2 C s
13 -1.989327 1 C pz 156 1.971866 8 H s
166 -1.759293 9 H s 42 1.358949 2 C pz
Vector 125 Occ=0.000000D+00 E= 2.723892D+00
MO Center= 1.8D-01, -2.0D-01, 8.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.648390 3 Cl s 43 -3.721554 2 C s
109 3.510342 4 C s 126 2.568838 5 H s
39 -2.531745 2 C s 41 -1.816045 2 C py
136 1.730477 6 H s 101 -1.665413 4 C s
166 -1.469346 9 H s 63 -1.409560 3 Cl s
Vector 126 Occ=0.000000D+00 E= 2.742286D+00
MO Center= -5.7D-02, -3.4D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.753320 6 H s 166 -2.131217 9 H s
64 -2.009430 3 Cl s 39 1.887786 2 C s
109 1.699386 4 C s 101 -1.491174 4 C s
42 1.359047 2 C pz 126 1.318396 5 H s
119 -1.260366 4 C dxx 14 -1.062633 1 C s
Vector 127 Occ=0.000000D+00 E= 2.798435D+00
MO Center= -1.1D-01, -8.1D-01, -9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.408300 2 C s 109 -2.250621 4 C s
64 -2.143072 3 Cl s 126 2.043933 5 H s
146 -1.775187 7 H s 166 1.544549 9 H s
12 1.474713 1 C py 14 -1.249500 1 C s
106 1.068313 4 C px 176 1.012966 10 H s
Vector 128 Occ=0.000000D+00 E= 2.842726D+00
MO Center= 5.6D-02, -7.2D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.314797 6 H s 146 -2.261280 7 H s
176 -1.826606 10 H s 106 -1.795763 4 C px
101 -1.782575 4 C s 12 1.444372 1 C py
64 -1.390899 3 Cl s 105 1.193777 4 C s
119 -1.186562 4 C dxx 110 1.159003 4 C px
Vector 129 Occ=0.000000D+00 E= 2.886128D+00
MO Center= 2.4D-01, -1.2D+00, -9.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.486991 2 C s 136 -2.313085 6 H s
14 -2.125090 1 C s 106 2.037036 4 C px
126 1.958811 5 H s 64 -1.814458 3 Cl s
43 1.446877 2 C s 110 -1.408285 4 C px
138 1.325202 6 H s 156 -1.224163 8 H s
Vector 130 Occ=0.000000D+00 E= 2.959939D+00
MO Center= -5.0D-02, -4.0D-01, -7.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.498994 10 H s 42 1.634953 2 C pz
156 -1.602466 8 H s 40 -1.391918 2 C px
184 1.359910 10 H pz 35 -1.322603 2 C s
175 -1.314854 10 H s 166 1.273713 9 H s
178 -1.274501 10 H s 14 1.229512 1 C s
Vector 131 Occ=0.000000D+00 E= 2.980400D+00
MO Center= -7.1D-01, -8.2D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.360333 1 C s 43 -6.058843 2 C s
126 3.617054 5 H s 166 2.693942 9 H s
156 2.477407 8 H s 10 -2.356859 1 C s
101 -2.343067 4 C s 146 1.920405 7 H s
109 1.822948 4 C s 6 -1.758454 1 C s
Vector 132 Occ=0.000000D+00 E= 3.032433D+00
MO Center= -3.9D-01, -7.2D-01, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.132936 1 C s 156 -2.648780 8 H s
166 -1.707064 9 H s 43 1.593093 2 C s
105 -1.190371 4 C s 122 -1.052528 4 C dyy
126 1.031303 5 H s 136 0.997689 6 H s
164 0.955589 8 H pz 146 -0.913337 7 H s
Vector 133 Occ=0.000000D+00 E= 3.151548D+00
MO Center= -5.6D-01, -6.3D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.633977 7 H s 10 -1.937370 1 C s
105 -1.667806 4 C s 136 1.610638 6 H s
43 1.381352 2 C s 126 1.353049 5 H s
12 -1.218742 1 C py 80 -0.960074 3 Cl s
46 0.750541 2 C pz 14 -0.739388 1 C s
Vector 134 Occ=0.000000D+00 E= 3.190266D+00
MO Center= -5.6D-01, -7.6D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.282712 2 C s 109 -2.177766 4 C s
64 -1.857415 3 Cl s 176 1.556674 10 H s
156 1.404766 8 H s 42 1.369968 2 C pz
166 -1.368483 9 H s 13 -1.179949 1 C pz
80 -1.170146 3 Cl s 136 -1.109264 6 H s
Vector 135 Occ=0.000000D+00 E= 3.229900D+00
MO Center= -5.8D-01, -4.6D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.678216 8 H s 10 -1.209922 1 C s
126 1.207785 5 H s 109 -1.169415 4 C s
166 1.079225 9 H s 176 -0.947827 10 H s
41 0.899355 2 C py 146 -0.885898 7 H s
103 0.862103 4 C py 12 0.774336 1 C py
Vector 136 Occ=0.000000D+00 E= 3.242513D+00
MO Center= -4.1D-01, -1.0D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.248579 2 C s 166 2.001656 9 H s
126 1.762043 5 H s 64 -1.722025 3 Cl s
109 -1.467714 4 C s 39 1.073244 2 C s
121 1.075391 4 C dxz 26 -1.013674 1 C dxz
115 -0.995562 4 C dxz 28 -0.879189 1 C dyz
Vector 137 Occ=0.000000D+00 E= 3.287609D+00
MO Center= 2.4D-01, -1.4D+00, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.219551 2 C s 10 3.134293 1 C s
109 3.108395 4 C s 14 2.124361 1 C s
120 -2.090756 4 C dxy 40 1.822124 2 C px
176 -1.447103 10 H s 126 1.313152 5 H s
127 -1.209870 5 H s 105 -1.098592 4 C s
Vector 138 Occ=0.000000D+00 E= 3.343123D+00
MO Center= 1.5D-01, -1.0D+00, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.411009 2 C s 42 -1.934675 2 C pz
39 -1.589575 2 C s 176 -1.440201 10 H s
35 1.427385 2 C s 14 -1.319835 1 C s
109 -1.213044 4 C s 123 1.172041 4 C dyz
136 1.172582 6 H s 117 -1.149913 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.412353D+00
MO Center= -1.7D-01, -8.3D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.906982 2 C s 10 -2.446719 1 C s
109 -2.164260 4 C s 105 1.912521 4 C s
39 -1.563325 2 C s 35 1.424949 2 C s
156 1.246880 8 H s 11 -1.196373 1 C px
53 1.199156 2 C dxx 146 1.133535 7 H s
Vector 140 Occ=0.000000D+00 E= 3.429357D+00
MO Center= 4.0D-02, -9.8D-01, -3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.045603 4 C s 39 -4.362135 2 C s
6 2.214437 1 C s 43 -1.739939 2 C s
101 -1.703192 4 C s 107 1.677827 4 C py
146 -1.604435 7 H s 42 -1.558211 2 C pz
176 -1.551524 10 H s 106 -1.519585 4 C px
Vector 141 Occ=0.000000D+00 E= 3.451627D+00
MO Center= -5.6D-01, -2.8D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.338789 1 C s 39 -4.281158 2 C s
57 -2.364900 2 C dyz 11 2.263186 1 C px
6 -2.062963 1 C s 43 -1.905912 2 C s
41 -1.766348 2 C py 109 1.755146 4 C s
146 1.597980 7 H s 29 -1.572883 1 C dzz
Vector 142 Occ=0.000000D+00 E= 3.472774D+00
MO Center= -7.1D-01, -5.5D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.595582 2 C s 10 2.388291 1 C s
136 -2.300049 6 H s 126 -2.208775 5 H s
101 1.965393 4 C s 39 -1.921657 2 C s
119 1.766327 4 C dxx 109 1.753997 4 C s
11 1.656868 1 C px 146 1.325708 7 H s
Vector 143 Occ=0.000000D+00 E= 3.528639D+00
MO Center= -1.0D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.008532 1 C s 43 2.768556 2 C s
40 2.156324 2 C px 39 -1.954792 2 C s
11 1.704016 1 C px 26 1.639049 1 C dxz
14 -1.272219 1 C s 177 -1.139129 10 H s
9 -0.967605 1 C pz 20 -0.905280 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.534786D+00
MO Center= -6.0D-01, -7.1D-01, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.438525 2 C s 105 -2.264906 4 C s
41 -1.981200 2 C py 166 1.559153 9 H s
126 -1.490091 5 H s 120 1.425333 4 C dxy
176 1.400762 10 H s 28 -1.379732 1 C dyz
25 1.230079 1 C dxy 103 -1.208352 4 C py
Vector 145 Occ=0.000000D+00 E= 3.543437D+00
MO Center= -6.7D-01, -4.1D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.292402 4 C s 43 -2.861953 2 C s
40 2.447253 2 C px 176 2.339924 10 H s
42 2.210312 2 C pz 105 -1.679906 4 C s
41 -1.585510 2 C py 53 -1.583134 2 C dxx
13 -1.522201 1 C pz 11 1.427911 1 C px
Vector 146 Occ=0.000000D+00 E= 3.588402D+00
MO Center= -3.5D-01, -4.7D-01, -5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.272588 2 C s 39 3.385312 2 C s
14 -3.151863 1 C s 105 -1.994744 4 C s
6 1.942351 1 C s 10 -1.784856 1 C s
146 -1.710548 7 H s 55 1.629197 2 C dxz
57 -1.566346 2 C dyz 156 -1.572221 8 H s
Vector 147 Occ=0.000000D+00 E= 3.626069D+00
MO Center= -8.7D-02, -4.7D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.200912 2 C dxz 54 -1.817145 2 C dxy
176 1.597963 10 H s 14 1.503803 1 C s
6 -1.191219 1 C s 25 -1.161028 1 C dxy
156 1.126595 8 H s 39 -1.066174 2 C s
49 -1.053100 2 C dxz 10 0.951528 1 C s
Vector 148 Occ=0.000000D+00 E= 3.657051D+00
MO Center= -2.5D-01, -5.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.465744 2 C s 54 -2.350460 2 C dxy
105 -2.295776 4 C s 107 -2.008624 4 C py
146 -1.574156 7 H s 41 -1.566202 2 C py
176 -1.537383 10 H s 109 1.449250 4 C s
35 1.374222 2 C s 6 1.356480 1 C s
Vector 149 Occ=0.000000D+00 E= 3.677730D+00
MO Center= -1.2D+00, -3.7D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.035641 8 H s 9 -2.771833 1 C pz
13 -1.977437 1 C pz 146 -1.804026 7 H s
43 -1.707541 2 C s 29 -1.669978 1 C dzz
164 -1.670756 8 H pz 8 1.408621 1 C py
12 1.388218 1 C py 157 1.348684 8 H s
Vector 150 Occ=0.000000D+00 E= 3.690577D+00
MO Center= -8.3D-01, -4.7D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.023247 9 H s 28 -2.437610 1 C dyz
8 2.411121 1 C py 12 1.951881 1 C py
126 1.958644 5 H s 146 -1.698359 7 H s
39 1.405071 2 C s 9 1.309179 1 C pz
25 -1.296918 1 C dxy 174 1.231017 9 H pz
Vector 151 Occ=0.000000D+00 E= 3.800851D+00
MO Center= -3.2D-01, -6.6D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.443158 2 C s 14 -3.316838 1 C s
126 -3.297453 5 H s 101 2.760709 4 C s
120 2.741972 4 C dxy 146 -2.526998 7 H s
176 -2.349131 10 H s 109 -2.325765 4 C s
58 2.005074 2 C dzz 122 1.995495 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.821890D+00
MO Center= -1.5D+00, -4.4D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.134852 2 C s 109 -1.967034 4 C s
39 -1.882506 2 C s 176 -1.632120 10 H s
14 -1.537874 1 C s 58 1.441119 2 C dzz
136 -1.421447 6 H s 119 1.395028 4 C dxx
101 1.278734 4 C s 35 1.270561 2 C s
Vector 153 Occ=0.000000D+00 E= 3.835003D+00
MO Center= -1.7D-01, -1.1D+00, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.562293 2 C s 136 -3.967980 6 H s
109 -3.396154 4 C s 119 3.090879 4 C dxx
39 -3.065369 2 C s 102 2.516312 4 C px
35 1.869152 2 C s 58 1.800607 2 C dzz
14 -1.733020 1 C s 146 1.644211 7 H s
Vector 154 Occ=0.000000D+00 E= 3.927841D+00
MO Center= -5.3D-01, -1.0D+00, -4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.018423 2 C s 14 -2.735221 1 C s
109 -2.373626 4 C s 39 1.836080 2 C s
10 -1.589273 1 C s 105 -1.070305 4 C s
127 0.718374 5 H s 106 0.690955 4 C px
156 0.683977 8 H s 80 -0.643888 3 Cl s
Vector 155 Occ=0.000000D+00 E= 3.939770D+00
MO Center= -4.3D-01, -1.3D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.761125 1 C s 11 -0.824842 1 C px
105 0.767000 4 C s 131 0.701941 5 H pz
146 -0.691515 7 H s 26 0.665217 1 C dxz
43 -0.648205 2 C s 7 -0.612533 1 C px
55 0.592653 2 C dxz 134 -0.589127 5 H pz
Vector 156 Occ=0.000000D+00 E= 3.956912D+00
MO Center= -2.1D-01, -1.4D+00, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.729275 1 C s 10 -1.278379 1 C s
11 -1.242054 1 C px 109 -1.149762 4 C s
176 0.946684 10 H s 40 -0.925119 2 C px
57 0.850919 2 C dyz 42 0.756172 2 C pz
7 -0.738756 1 C px 131 -0.732637 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.977825D+00
MO Center= 1.1D+00, -1.6D+00, -5.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.339914 2 C s 109 -2.191513 4 C s
80 -1.932445 3 Cl s 141 -0.997906 6 H pz
46 0.990697 2 C pz 144 0.883542 6 H pz
115 0.862355 4 C dxz 121 -0.842683 4 C dxz
110 0.627357 4 C px 11 -0.611654 1 C px
Vector 158 Occ=0.000000D+00 E= 4.039961D+00
MO Center= -1.2D+00, -6.4D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.087016 1 C s 43 -2.999663 2 C s
39 -2.136627 2 C s 105 2.043960 4 C s
35 1.209703 2 C s 64 1.004879 3 Cl s
11 -0.886486 1 C px 46 -0.877738 2 C pz
42 -0.851997 2 C pz 44 0.789227 2 C px
Vector 159 Occ=0.000000D+00 E= 4.063295D+00
MO Center= -7.6D-01, -3.7D-01, -6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.365629 1 C s 146 -1.123566 7 H s
136 0.928424 6 H s 42 0.908036 2 C pz
54 0.874924 2 C dxy 183 -0.803787 10 H py
120 0.755333 4 C dxy 43 -0.751485 2 C s
176 0.737833 10 H s 109 -0.714793 4 C s
Vector 160 Occ=0.000000D+00 E= 4.088378D+00
MO Center= -6.3D-02, -8.8D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.090663 2 C s 105 -2.249711 4 C s
14 1.981789 1 C s 43 -1.437010 2 C s
41 -1.311280 2 C py 107 -1.251012 4 C py
35 -1.050305 2 C s 176 1.003138 10 H s
58 -0.796217 2 C dzz 140 -0.785356 6 H py
Vector 161 Occ=0.000000D+00 E= 4.115206D+00
MO Center= -5.5D-01, -2.5D-01, -8.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.393028 2 C s 136 -1.511694 6 H s
119 1.256354 4 C dxx 40 1.225884 2 C px
146 0.987529 7 H s 14 -0.976185 1 C s
102 0.890425 4 C px 166 0.891228 9 H s
41 0.823129 2 C py 109 -0.735509 4 C s
Vector 162 Occ=0.000000D+00 E= 4.129376D+00
MO Center= -1.7D+00, -6.2D-02, -8.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.336831 1 C pz 43 1.137658 2 C s
10 0.846437 1 C s 151 0.824261 7 H pz
154 -0.822051 7 H pz 136 -0.806437 6 H s
39 -0.792204 2 C s 41 0.751354 2 C py
119 0.712253 4 C dxx 157 -0.633135 8 H s
Vector 163 Occ=0.000000D+00 E= 4.141818D+00
MO Center= -1.8D-01, -3.8D-01, -7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.694098 2 C py 14 1.450366 1 C s
10 -1.231535 1 C s 43 -1.177104 2 C s
40 -0.982812 2 C px 105 0.830445 4 C s
182 0.776225 10 H px 179 -0.668588 10 H px
183 -0.661573 10 H py 44 0.644575 2 C px
Vector 164 Occ=0.000000D+00 E= 4.196951D+00
MO Center= -5.0D-01, -8.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.627152 1 C s 39 -1.524393 2 C s
136 1.451550 6 H s 10 1.212921 1 C s
119 -1.084020 4 C dxx 12 -1.076069 1 C py
107 0.925915 4 C py 40 0.895154 2 C px
106 -0.843516 4 C px 126 0.803029 5 H s
Vector 165 Occ=0.000000D+00 E= 4.255901D+00
MO Center= -6.3D-01, -8.1D-01, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.727265 2 C s 43 4.127526 2 C s
105 -4.080109 4 C s 10 -2.197168 1 C s
126 1.762509 5 H s 136 1.530724 6 H s
41 -1.504651 2 C py 80 -1.503300 3 Cl s
35 -1.440467 2 C s 109 -1.317298 4 C s
Vector 166 Occ=0.000000D+00 E= 4.312647D+00
MO Center= -1.3D+00, -7.8D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.504661 1 C s 14 2.551471 1 C s
39 -1.688725 2 C s 64 -1.442436 3 Cl s
105 1.380181 4 C s 136 1.367367 6 H s
156 -1.373466 8 H s 11 1.309470 1 C px
119 -1.249119 4 C dxx 166 -1.217520 9 H s
Vector 167 Occ=0.000000D+00 E= 4.530615D+00
MO Center= -2.9D-01, -8.2D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.489887 1 C s 64 2.390356 3 Cl s
80 -1.980374 3 Cl s 43 1.733771 2 C s
105 1.539646 4 C s 63 1.451212 3 Cl s
126 -1.303835 5 H s 136 -1.100853 6 H s
177 -1.070251 10 H s 119 1.044490 4 C dxx
Vector 168 Occ=0.000000D+00 E= 4.595659D+00
MO Center= 5.2D-01, 9.0D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.059282 3 Cl s 63 6.785029 3 Cl s
90 -4.290313 3 Cl dxx 93 -4.246267 3 Cl dyy
95 -4.254644 3 Cl dzz 43 -4.052349 2 C s
62 -3.666413 3 Cl s 109 3.652816 4 C s
84 -3.188530 3 Cl dxx 87 -3.200062 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.804298D+00
MO Center= -1.6D-01, -1.0D+00, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.549992 2 C px 40 1.299653 2 C px
7 1.272752 1 C px 103 -1.274818 4 C py
43 1.198209 2 C s 109 -1.136327 4 C s
6 0.938487 1 C s 37 -0.940651 2 C py
24 0.884237 1 C dxx 122 -0.849631 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.898884D+00
MO Center= 2.6D-01, -1.2D+00, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.281409 2 C s 14 -2.537081 1 C s
109 -1.350462 4 C s 136 1.064293 6 H s
103 -0.994610 4 C py 114 0.982669 4 C dxy
127 0.903730 5 H s 101 -0.870088 4 C s
39 -0.827081 2 C s 110 0.815164 4 C px
Vector 171 Occ=0.000000D+00 E= 4.941887D+00
MO Center= 4.3D-01, -9.5D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.675533 2 C s 64 1.160326 3 Cl s
102 1.115553 4 C px 101 -1.026432 4 C s
80 -0.988813 3 Cl s 119 -0.977752 4 C dxx
126 0.975026 5 H s 177 -0.939531 10 H s
110 -0.833070 4 C px 137 0.815679 6 H s
Vector 172 Occ=0.000000D+00 E= 5.014677D+00
MO Center= -1.7D+00, -6.0D-01, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.822744 2 C s 9 -1.337787 1 C pz
166 -1.227611 9 H s 22 1.144182 1 C dyz
80 -0.901197 3 Cl s 8 -0.849127 1 C py
156 0.803592 8 H s 20 0.775650 1 C dxz
14 -0.733905 1 C s 161 -0.726773 8 H pz
Vector 173 Occ=0.000000D+00 E= 5.053592D+00
MO Center= -1.6D+00, -1.4D-02, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.621759 2 C s 109 -2.398199 4 C s
8 1.403888 1 C py 146 -1.319258 7 H s
54 1.012196 2 C dxy 14 -0.927444 1 C s
150 0.902646 7 H py 19 -0.871317 1 C dxy
9 -0.806794 1 C pz 156 0.736135 8 H s
Vector 174 Occ=0.000000D+00 E= 8.671679D+00
MO Center= 4.3D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.248478 4 C s 105 5.440986 4 C s
43 -5.354723 2 C s 39 4.267940 2 C s
14 2.896178 1 C s 113 -2.890285 4 C dxx
116 -2.895220 4 C dyy 118 -2.873767 4 C dzz
35 2.536390 2 C s 119 -2.168332 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.790565D+00
MO Center= -2.7D-01, -4.5D-01, -4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.120124 2 C s 35 4.797354 2 C s
105 -4.022712 4 C s 43 -3.468432 2 C s
6 3.405484 1 C s 47 -2.670491 2 C dxx
52 -2.650798 2 C dzz 50 -2.612811 2 C dyy
58 -2.538898 2 C dzz 53 -2.525588 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.819509D+00
MO Center= -1.2D+00, -4.0D-01, -4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.811025 1 C s 6 5.504451 1 C s
39 -4.403479 2 C s 21 -2.870709 1 C dyy
23 -2.871261 1 C dzz 18 -2.812460 1 C dxx
105 2.616901 4 C s 27 -2.518585 1 C dyy
29 -2.509096 1 C dzz 24 -2.404565 1 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441139D+01
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.005975 3 Cl s 63 4.801305 3 Cl s
61 -3.153978 3 Cl s 84 -2.577521 3 Cl dxx
87 -2.580463 3 Cl dyy 89 -2.578347 3 Cl dzz
90 -2.001264 3 Cl dxx 93 -1.987858 3 Cl dyy
95 -1.997259 3 Cl dzz 43 -1.598753 2 C s
Vector 178 Occ=0.000000D+00 E= 2.613195D+01
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.790276 3 Cl pz 67 2.766309 3 Cl pz
73 -1.987858 3 Cl pz 69 -1.965347 3 Cl py
66 -1.948357 3 Cl py 43 1.426468 2 C s
72 1.398350 3 Cl py 76 1.086443 3 Cl pz
109 -0.931645 4 C s 39 -0.923410 2 C s
Vector 179 Occ=0.000000D+00 E= 2.616153D+01
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.163316 3 Cl px 65 3.136810 3 Cl px
71 -2.255827 3 Cl px 69 -1.361670 3 Cl py
66 -1.350403 3 Cl py 74 1.235289 3 Cl px
72 0.972992 3 Cl py 77 -0.588674 3 Cl px
75 -0.540687 3 Cl py 39 0.452725 2 C s
Vector 180 Occ=0.000000D+00 E= 2.725596D+01
MO Center= 5.6D-01, 9.9D-01, 6.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.578363 3 Cl py 69 2.573821 3 Cl py
39 2.075227 2 C s 67 2.080067 3 Cl pz
70 2.076197 3 Cl pz 72 -2.005518 3 Cl py
73 -1.620897 3 Cl pz 75 1.462761 3 Cl py
65 1.326682 3 Cl px 68 1.324559 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.461625D+01
MO Center= 4.9D-01, -1.4D+00, -1.8D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.055774 4 C s 101 5.703339 4 C s
43 -5.433579 2 C s 97 -4.181568 4 C s
39 3.662484 2 C s 14 3.250740 1 C s
118 -2.544097 4 C dzz 116 -2.526267 4 C dyy
113 -2.495840 4 C dxx 124 -2.478826 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.503926D+01
MO Center= -1.3D+00, -3.0D-01, -5.0D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.678290 1 C s 6 5.478548 1 C s
39 4.163565 2 C s 2 -4.138436 1 C s
43 -3.533442 2 C s 24 -2.556941 1 C dxx
18 -2.539248 1 C dxx 21 -2.505235 1 C dyy
23 -2.510273 1 C dzz 27 -2.441820 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533366D+01
MO Center= -2.0D-01, -4.4D-01, -4.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.453471 2 C s 10 -5.674059 1 C s
105 -4.700775 4 C s 35 4.003441 2 C s
31 -3.893187 2 C s 58 -2.979247 2 C dzz
53 -2.920329 2 C dxx 56 -2.903648 2 C dyy
52 -2.398910 2 C dzz 50 -2.374954 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214130D+02
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978668 3 Cl s 61 -1.764276 3 Cl s
59 -1.555370 3 Cl s 64 1.150260 3 Cl s
63 1.090388 3 Cl s 62 0.779158 3 Cl s
84 -0.618794 3 Cl dxx 87 -0.619430 3 Cl dyy
89 -0.618942 3 Cl dzz 90 -0.454374 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026526D+02
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411444 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061879D+01
MO Center= -3.4D-02, -2.9D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566571 2 C s 31 0.453187 2 C s
39 0.069204 2 C s 43 -0.027477 2 C s
35 0.025537 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056049D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452742 4 C s
105 0.055641 4 C s 101 0.033590 4 C s
43 -0.025436 2 C s
Vector 4 Occ=1.000000D+00 E=-1.054865D+01
MO Center= -1.6D+00, -3.0D-01, -4.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566365 1 C s 2 0.453560 1 C s
10 0.055195 1 C s 6 0.030392 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795064D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615776 3 Cl s 61 0.498231 3 Cl s
60 -0.327483 3 Cl s 59 -0.121961 3 Cl s
64 0.025514 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518823D+00
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.832976 3 Cl pz 66 0.800406 3 Cl py
65 0.445404 3 Cl px 70 0.225796 3 Cl pz
69 0.216975 3 Cl py 68 0.120738 3 Cl px
73 0.031141 3 Cl pz 72 0.030138 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513547D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.045232 3 Cl px 67 -0.657410 3 Cl pz
68 0.283214 3 Cl px 70 -0.178128 3 Cl pz
66 0.102612 3 Cl py 71 0.037686 3 Cl px
69 0.027805 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513380D+00
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.939540 3 Cl py 67 -0.638955 3 Cl pz
65 -0.494100 3 Cl px 69 0.254576 3 Cl py
70 -0.173125 3 Cl pz 68 -0.133877 3 Cl px
72 0.034073 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.571035D-01
MO Center= 9.9D-02, 1.8D-01, -9.2D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.438197 3 Cl s 35 0.320175 2 C s
62 -0.256684 3 Cl s 6 0.157161 1 C s
64 0.149293 3 Cl s 61 -0.133758 3 Cl s
101 0.122218 4 C s 31 -0.109473 2 C s
80 0.086163 3 Cl s 105 0.075993 4 C s
Vector 10 Occ=1.000000D+00 E=-8.485950D-01
MO Center= -2.4D-01, 1.4D-01, -3.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.476375 3 Cl s 62 -0.278280 3 Cl s
6 -0.273966 1 C s 64 0.193197 3 Cl s
35 -0.179014 2 C s 61 -0.145123 3 Cl s
101 -0.127281 4 C s 43 0.103475 2 C s
2 0.097818 1 C s 10 -0.092214 1 C s
Vector 11 Occ=1.000000D+00 E=-7.720345D-01
MO Center= -3.7D-01, -8.0D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.317324 4 C s 6 0.301353 1 C s
105 -0.164588 4 C s 35 -0.132671 2 C s
97 0.117508 4 C s 63 0.114392 3 Cl s
10 0.107715 1 C s 2 -0.105523 1 C s
36 -0.096293 2 C px 37 0.077299 2 C py
Vector 12 Occ=1.000000D+00 E=-6.613100D-01
MO Center= 3.3D-02, -7.3D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.302099 2 C s 101 -0.240135 4 C s
63 -0.147315 3 Cl s 6 -0.127994 1 C s
105 -0.127304 4 C s 176 0.117142 10 H s
39 0.113411 2 C s 175 0.106800 10 H s
126 -0.101124 5 H s 31 -0.095763 2 C s
Vector 13 Occ=1.000000D+00 E=-5.477275D-01
MO Center= -1.6D-01, -6.3D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.166883 4 C px 136 0.166822 6 H s
43 0.148697 2 C s 38 -0.142368 2 C pz
146 0.124027 7 H s 98 0.121898 4 C px
135 0.112531 6 H s 37 0.105817 2 C py
7 -0.105148 1 C px 9 -0.104176 1 C pz
Vector 14 Occ=1.000000D+00 E=-5.245637D-01
MO Center= -4.8D-01, -4.4D-01, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.162163 3 Cl py 9 0.157618 1 C pz
38 0.149074 2 C pz 64 -0.145369 3 Cl s
166 -0.125207 9 H s 8 0.109493 1 C py
42 0.109829 2 C pz 156 0.108228 8 H s
5 0.107588 1 C pz 102 0.107685 4 C px
Vector 15 Occ=1.000000D+00 E=-5.081147D-01
MO Center= -4.4D-01, -8.7D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.180907 4 C py 126 -0.172646 5 H s
8 -0.151634 1 C py 36 0.142405 2 C px
37 -0.137318 2 C py 99 0.129717 4 C py
166 0.129073 9 H s 74 0.119039 3 Cl px
125 -0.119312 5 H s 7 -0.113449 1 C px
Vector 16 Occ=1.000000D+00 E=-4.498648D-01
MO Center= -7.4D-01, -4.4D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.186350 8 H s 9 0.184007 1 C pz
43 0.151986 2 C s 13 0.139318 1 C pz
155 0.138269 8 H s 36 0.136525 2 C px
7 -0.128091 1 C px 5 0.126914 1 C pz
176 0.123405 10 H s 76 -0.122693 3 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.405502D-01
MO Center= -6.1D-01, -5.0D-01, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.189060 7 H s 8 0.185605 1 C py
102 -0.167976 4 C px 136 -0.150526 6 H s
12 0.146534 1 C py 36 0.140771 2 C px
145 0.140959 7 H s 7 -0.133873 1 C px
4 0.126874 1 C py 37 -0.122766 2 C py
Vector 18 Occ=1.000000D+00 E=-4.265542D-01
MO Center= -2.0D-01, 7.4D-02, -1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.268289 3 Cl py 76 0.244595 3 Cl pz
66 -0.171279 3 Cl py 67 -0.156134 3 Cl pz
64 0.149140 3 Cl s 166 -0.143364 9 H s
38 -0.130804 2 C pz 78 0.129809 3 Cl py
37 -0.127284 2 C py 72 0.126649 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.591337D-01
MO Center= 4.6D-01, 8.1D-01, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.447359 3 Cl px 77 0.313927 3 Cl px
65 -0.274748 3 Cl px 75 -0.269743 3 Cl py
71 0.208850 3 Cl px 78 -0.193407 3 Cl py
66 0.165307 3 Cl py 72 -0.125399 3 Cl py
76 0.124563 3 Cl pz 43 -0.090765 2 C s
Vector 20 Occ=1.000000D+00 E=-3.563331D-01
MO Center= 4.7D-01, 8.3D-01, 4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.390954 3 Cl pz 79 0.276195 3 Cl pz
74 -0.261269 3 Cl px 75 -0.251295 3 Cl py
67 -0.239659 3 Cl pz 73 0.182385 3 Cl pz
77 -0.180905 3 Cl px 78 -0.167069 3 Cl py
65 0.160533 3 Cl px 66 0.154006 3 Cl py
Vector 21 Occ=0.000000D+00 E=-5.100961D-02
MO Center= 5.3D-01, -1.4D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.537677 2 C s 80 -1.020080 3 Cl s
109 -0.567821 4 C s 46 0.509896 2 C pz
14 -0.442191 1 C s 108 0.401566 4 C pz
112 0.397329 4 C pz 82 0.285763 3 Cl py
105 -0.278108 4 C s 104 0.227792 4 C pz
Vector 22 Occ=0.000000D+00 E=-2.362442D-03
MO Center= -1.0D+00, -1.1D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.954459 1 C s 43 -4.042228 2 C s
109 2.466304 4 C s 168 -1.388371 9 H s
178 -1.306088 10 H s 44 1.122134 2 C px
128 -1.041511 5 H s 46 -1.021926 2 C pz
80 0.983697 3 Cl s 158 -0.866714 8 H s
Vector 23 Occ=0.000000D+00 E= 1.734980D-02
MO Center= -4.6D-01, -9.8D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.527107 2 C s 14 -4.110864 1 C s
178 -3.069378 10 H s 128 2.295714 5 H s
109 -1.868496 4 C s 158 1.111129 8 H s
15 -0.954568 1 C px 148 -0.767740 7 H s
46 -0.736361 2 C pz 168 0.663382 9 H s
Vector 24 Occ=0.000000D+00 E= 1.943052D-02
MO Center= 7.9D-02, -1.1D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.665245 1 C s 138 2.785502 6 H s
43 -2.491839 2 C s 148 -2.187177 7 H s
109 -1.376702 4 C s 110 -1.272320 4 C px
168 -1.232799 9 H s 178 0.874860 10 H s
44 0.776959 2 C px 16 0.640252 1 C py
Vector 25 Occ=0.000000D+00 E= 3.093722D-02
MO Center= -1.5D+00, -8.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -2.895716 9 H s 158 2.678311 8 H s
138 2.104295 6 H s 148 1.880245 7 H s
128 -1.762298 5 H s 178 -1.254797 10 H s
110 -1.219039 4 C px 14 -0.926240 1 C s
44 0.922328 2 C px 17 -0.857271 1 C pz
Vector 26 Occ=0.000000D+00 E= 4.081938D-02
MO Center= 2.3D-02, -1.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.178859 2 C s 109 -4.297120 4 C s
14 -3.493692 1 C s 80 -3.257569 3 Cl s
138 3.099059 6 H s 128 -2.047427 5 H s
178 -1.971181 10 H s 148 1.869971 7 H s
158 -1.561782 8 H s 111 -1.552306 4 C py
Vector 27 Occ=0.000000D+00 E= 5.031683D-02
MO Center= -4.9D-01, -7.7D-02, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.319463 2 C s 109 -7.108989 4 C s
148 3.726326 7 H s 158 -3.512111 8 H s
14 -3.436068 1 C s 128 2.388968 5 H s
45 -2.247531 2 C py 80 2.061411 3 Cl s
110 2.030621 4 C px 44 -1.651539 2 C px
Vector 28 Occ=0.000000D+00 E= 5.178375D-02
MO Center= -3.5D-01, -7.8D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.320061 5 H s 138 -3.844011 6 H s
168 -3.631706 9 H s 148 2.821047 7 H s
110 2.649823 4 C px 14 1.848048 1 C s
16 -1.765767 1 C py 178 1.660425 10 H s
109 -1.528075 4 C s 46 1.468578 2 C pz
Vector 29 Occ=0.000000D+00 E= 7.218101D-02
MO Center= -4.5D-01, -2.6D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.577602 2 C s 109 -12.342635 4 C s
14 -10.795303 1 C s 15 -4.132167 1 C px
46 3.794833 2 C pz 178 3.484190 10 H s
44 -3.234532 2 C px 45 -3.148810 2 C py
110 2.956124 4 C px 168 -2.747604 9 H s
Vector 30 Occ=0.000000D+00 E= 7.965067D-02
MO Center= 4.7D-02, -1.0D+00, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.989478 2 C s 45 -3.743035 2 C py
109 -3.343133 4 C s 14 -3.205185 1 C s
111 -3.020845 4 C py 128 -2.668130 5 H s
158 2.270442 8 H s 80 1.966000 3 Cl s
16 1.599026 1 C py 17 -1.245155 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.537210D-02
MO Center= 1.8D-01, -3.7D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.754032 2 C s 14 -10.813212 1 C s
109 -8.911852 4 C s 80 -4.378992 3 Cl s
46 3.407837 2 C pz 15 -3.207578 1 C px
44 -3.021043 2 C px 178 2.618579 10 H s
110 2.088329 4 C px 111 -2.041524 4 C py
Vector 32 Occ=0.000000D+00 E= 1.090119D-01
MO Center= -5.9D-01, 2.3D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.258254 2 C s 109 -9.714453 4 C s
14 -7.242453 1 C s 45 -4.706566 2 C py
168 3.805601 9 H s 158 -3.292692 8 H s
15 -2.886143 1 C px 17 2.878460 1 C pz
16 2.485135 1 C py 138 -2.063179 6 H s
Vector 33 Occ=0.000000D+00 E= 1.139977D-01
MO Center= -6.6D-01, -7.2D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.333446 4 C s 14 -8.340824 1 C s
44 -6.816628 2 C px 15 -5.283634 1 C px
45 4.650230 2 C py 43 -4.404333 2 C s
111 4.396549 4 C py 46 -3.300347 2 C pz
168 -2.852180 9 H s 158 -2.802096 8 H s
Vector 34 Occ=0.000000D+00 E= 1.165253D-01
MO Center= 2.8D-01, 2.5D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.170776 1 C s 109 -8.013361 4 C s
44 5.922043 2 C px 43 -4.938895 2 C s
45 -3.008228 2 C py 15 1.903290 1 C px
128 1.787043 5 H s 16 1.302909 1 C py
39 1.114148 2 C s 82 -1.014689 3 Cl py
Vector 35 Occ=0.000000D+00 E= 1.254216D-01
MO Center= 3.3D-01, -2.4D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.955472 4 C s 45 4.650713 2 C py
43 -4.198527 2 C s 16 -2.908552 1 C py
128 -2.567698 5 H s 80 -2.042080 3 Cl s
148 1.875388 7 H s 138 -1.825518 6 H s
158 -1.787859 8 H s 14 -1.717699 1 C s
Vector 36 Occ=0.000000D+00 E= 1.291214D-01
MO Center= 1.7D-02, -7.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.895785 1 C s 44 9.200744 2 C px
128 -5.342946 5 H s 46 5.277512 2 C pz
111 -5.019572 4 C py 15 4.454534 1 C px
109 -4.020421 4 C s 43 -3.542860 2 C s
17 -3.457212 1 C pz 80 -3.326534 3 Cl s
Vector 37 Occ=0.000000D+00 E= 1.336993D-01
MO Center= 1.7D-01, -5.7D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.717786 2 C s 80 -10.846131 3 Cl s
46 7.079455 2 C pz 109 -5.199346 4 C s
45 4.105729 2 C py 14 -4.008438 1 C s
17 -2.946327 1 C pz 83 2.871636 3 Cl pz
112 -2.320255 4 C pz 128 1.835580 5 H s
Vector 38 Occ=0.000000D+00 E= 1.384037D-01
MO Center= -1.0D+00, -4.0D-02, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.038689 1 C s 44 6.937373 2 C px
43 -5.788263 2 C s 46 -5.508984 2 C pz
178 -3.935028 10 H s 109 -3.730893 4 C s
111 -3.372429 4 C py 158 -2.931597 8 H s
148 -2.810023 7 H s 80 2.744730 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.407055D-01
MO Center= 6.5D-02, -1.6D-02, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.837082 2 C s 109 -8.279911 4 C s
14 5.129607 1 C s 128 5.132318 5 H s
110 4.698128 4 C px 168 -4.357012 9 H s
45 -3.124771 2 C py 138 -2.732680 6 H s
80 -2.602961 3 Cl s 82 2.352250 3 Cl py
Vector 40 Occ=0.000000D+00 E= 1.492873D-01
MO Center= -3.5D-01, -3.0D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.378181 1 C s 43 -9.274725 2 C s
178 6.992075 10 H s 46 4.668306 2 C pz
158 -3.696199 8 H s 168 -2.623632 9 H s
109 -1.930081 4 C s 138 1.905548 6 H s
110 -1.527094 4 C px 148 -1.146049 7 H s
Vector 41 Occ=0.000000D+00 E= 1.571095D-01
MO Center= 9.0D-01, -1.0D+00, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.685222 1 C s 43 -12.597155 2 C s
138 -9.496388 6 H s 110 8.717954 4 C px
15 6.745409 1 C px 148 4.326601 7 H s
17 3.532449 1 C pz 16 -3.385784 1 C py
158 -2.603150 8 H s 80 2.167626 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.631896D-01
MO Center= -5.0D-01, -4.2D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.442199 2 C s 109 -23.277475 4 C s
111 -8.814921 4 C py 14 -7.896245 1 C s
128 -6.462833 5 H s 148 6.397732 7 H s
44 5.256782 2 C px 138 4.600080 6 H s
80 -4.502247 3 Cl s 16 -3.529877 1 C py
Vector 43 Occ=0.000000D+00 E= 1.864726D-01
MO Center= -7.1D-01, -1.3D+00, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.393328 2 C s 109 -23.025209 4 C s
14 -12.551119 1 C s 110 7.541684 4 C px
80 -6.545301 3 Cl s 46 5.973480 2 C pz
128 5.574131 5 H s 45 -4.867777 2 C py
44 -4.811998 2 C px 148 4.749261 7 H s
Vector 44 Occ=0.000000D+00 E= 1.934960D-01
MO Center= -9.7D-01, -1.6D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.310285 2 C s 80 -15.013127 3 Cl s
168 7.509082 9 H s 45 4.160392 2 C py
16 3.520496 1 C py 17 3.420459 1 C pz
82 3.289219 3 Cl py 158 -3.164306 8 H s
148 -2.929026 7 H s 109 2.909286 4 C s
Vector 45 Occ=0.000000D+00 E= 2.132270D-01
MO Center= -9.8D-01, -7.4D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.346879 2 C s 14 -19.435199 1 C s
44 -7.988745 2 C px 15 -6.597269 1 C px
109 -5.592653 4 C s 105 -2.957990 4 C s
127 2.825950 5 H s 128 2.507021 5 H s
110 2.204189 4 C px 80 1.984994 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.206130D-01
MO Center= -6.5D-01, -4.6D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.464483 2 C s 14 -31.719875 1 C s
109 -24.500941 4 C s 44 -10.293479 2 C px
46 8.741165 2 C pz 15 -7.486709 1 C px
45 -6.982458 2 C py 178 5.764754 10 H s
80 -4.873605 3 Cl s 110 4.813466 4 C px
Vector 47 Occ=0.000000D+00 E= 2.416073D-01
MO Center= -6.5D-01, -1.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.147348 3 Cl s 109 -13.233819 4 C s
14 9.820766 1 C s 43 -8.459121 2 C s
45 -7.487422 2 C py 44 5.239228 2 C px
111 -4.486000 4 C py 46 -3.520891 2 C pz
167 -3.276373 9 H s 82 -2.928614 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.518737D-01
MO Center= 1.6D-01, -8.7D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.309049 4 C px 43 4.854175 2 C s
105 3.985317 4 C s 137 -3.866619 6 H s
138 -3.617015 6 H s 109 -2.583103 4 C s
14 2.382101 1 C s 16 -2.378223 1 C py
177 -2.228263 10 H s 147 1.977420 7 H s
Vector 49 Occ=0.000000D+00 E= 2.719050D-01
MO Center= 2.0D-01, -5.1D-01, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.981537 2 C s 14 -15.253871 1 C s
109 -8.615853 4 C s 80 -8.148706 3 Cl s
177 -5.224740 10 H s 44 4.228892 2 C px
178 -4.235333 10 H s 10 -3.891754 1 C s
111 -3.701422 4 C py 110 -3.658407 4 C px
Vector 50 Occ=0.000000D+00 E= 3.013666D-01
MO Center= -3.6D-01, -5.9D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.056406 1 C s 109 -12.092729 4 C s
39 -5.743123 2 C s 45 -4.783939 2 C py
105 4.152744 4 C s 44 4.120367 2 C px
15 3.919094 1 C px 111 -3.830511 4 C py
43 3.743751 2 C s 46 3.445056 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.238462D-01
MO Center= -9.8D-01, -7.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.376419 1 C s 43 -13.953855 2 C s
10 7.921832 1 C s 109 5.744421 4 C s
44 5.074825 2 C px 110 -4.687024 4 C px
127 -4.592761 5 H s 39 -4.548705 2 C s
147 -4.487391 7 H s 80 -4.209331 3 Cl s
Vector 52 Occ=0.000000D+00 E= 3.312518D-01
MO Center= -3.0D-01, -3.4D-01, -6.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.599377 2 C s 109 -26.351186 4 C s
80 -14.485318 3 Cl s 14 -7.655916 1 C s
39 6.222365 2 C s 177 -6.244922 10 H s
105 -5.335673 4 C s 46 5.221208 2 C pz
110 4.501218 4 C px 111 -4.166619 4 C py
Vector 53 Occ=0.000000D+00 E= 4.161305D-01
MO Center= -3.3D-01, -4.3D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.724942 4 C s 10 -5.671821 1 C s
109 -3.296388 4 C s 101 -3.022830 4 C s
43 2.530529 2 C s 167 2.325320 9 H s
6 1.883541 1 C s 168 1.840459 9 H s
110 1.704222 4 C px 119 -1.671459 4 C dxx
Vector 54 Occ=0.000000D+00 E= 4.262582D-01
MO Center= -2.5D-01, 4.1D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.943204 2 C s 14 -11.771264 1 C s
109 -5.554722 4 C s 10 -4.240624 1 C s
39 -3.823098 2 C s 44 -2.991530 2 C px
80 -2.826373 3 Cl s 64 2.771270 3 Cl s
157 2.134902 8 H s 105 -1.958581 4 C s
Vector 55 Occ=0.000000D+00 E= 4.375718D-01
MO Center= -2.5D-01, 1.8D-02, -5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.949049 2 C s 109 -11.296922 4 C s
14 -10.565167 1 C s 10 -5.538877 1 C s
46 5.475464 2 C pz 44 -5.330408 2 C px
105 -5.163882 4 C s 80 -4.305093 3 Cl s
45 -4.254283 2 C py 110 4.158333 4 C px
Vector 56 Occ=0.000000D+00 E= 4.419142D-01
MO Center= 2.1D-04, -1.2D-01, 9.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.962892 4 C s 43 -9.316999 2 C s
111 4.238322 4 C py 44 -3.586672 2 C px
64 -2.825518 3 Cl s 128 2.472350 5 H s
45 2.316697 2 C py 147 -2.289715 7 H s
14 -2.275653 1 C s 137 -2.272545 6 H s
Vector 57 Occ=0.000000D+00 E= 4.707519D-01
MO Center= 1.5D-02, -1.9D-01, 8.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.687928 1 C s 43 -5.223633 2 C s
39 -4.786127 2 C s 105 4.707253 4 C s
10 4.517723 1 C s 128 3.478044 5 H s
110 2.470880 4 C px 46 -2.292643 2 C pz
147 -2.289143 7 H s 80 2.126323 3 Cl s
Vector 58 Occ=0.000000D+00 E= 4.757265D-01
MO Center= -2.7D-02, -9.5D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.866711 2 C s 105 -6.485349 4 C s
109 3.219688 4 C s 80 -2.539745 3 Cl s
158 -2.490626 8 H s 17 2.472265 1 C pz
101 2.151912 4 C s 157 -1.704161 8 H s
64 -1.660235 3 Cl s 14 -1.544519 1 C s
Vector 59 Occ=0.000000D+00 E= 4.913654D-01
MO Center= 1.0D-01, 5.6D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.868838 4 C s 43 -8.245973 2 C s
10 5.011276 1 C s 39 -3.547530 2 C s
45 2.498867 2 C py 78 -1.609173 3 Cl py
44 -1.577781 2 C px 80 1.564946 3 Cl s
6 -1.272456 1 C s 111 1.172996 4 C py
Vector 60 Occ=0.000000D+00 E= 5.042501D-01
MO Center= 1.3D-01, 1.1D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.186376 1 C s 39 -7.860719 2 C s
43 4.368027 2 C s 14 -4.232289 1 C s
46 2.798828 2 C pz 109 2.664325 4 C s
138 -2.676554 6 H s 6 -2.627650 1 C s
105 -2.304924 4 C s 44 -2.215688 2 C px
Vector 61 Occ=0.000000D+00 E= 5.156464D-01
MO Center= -1.3D-01, -8.2D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.540439 2 C s 39 -8.966568 2 C s
109 -8.788331 4 C s 46 6.217069 2 C pz
80 -3.609671 3 Cl s 105 2.703064 4 C s
35 2.658144 2 C s 17 -2.514947 1 C pz
178 2.444129 10 H s 10 2.428269 1 C s
Vector 62 Occ=0.000000D+00 E= 5.238831D-01
MO Center= -2.3D-01, -2.7D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.010055 1 C s 14 -8.292334 1 C s
43 7.034130 2 C s 39 -6.249675 2 C s
105 5.234629 4 C s 109 -3.159364 4 C s
138 3.153067 6 H s 6 -2.374720 1 C s
40 2.223688 2 C px 110 -2.176057 4 C px
Vector 63 Occ=0.000000D+00 E= 5.374545D-01
MO Center= 3.7D-01, -7.4D-02, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.540259 2 C s 44 -3.251205 2 C px
178 2.846623 10 H s 14 -2.748547 1 C s
128 2.560235 5 H s 111 2.297993 4 C py
43 -2.145011 2 C s 46 1.962994 2 C pz
80 -1.921350 3 Cl s 107 -1.894596 4 C py
Vector 64 Occ=0.000000D+00 E= 5.485866D-01
MO Center= 3.4D-01, -6.0D-01, -6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.518035 2 C s 105 -8.461075 4 C s
14 -7.509066 1 C s 80 -7.168711 3 Cl s
39 5.847989 2 C s 177 -3.454867 10 H s
101 2.926094 4 C s 109 2.392527 4 C s
64 2.322626 3 Cl s 15 -2.212222 1 C px
Vector 65 Occ=0.000000D+00 E= 5.574420D-01
MO Center= -1.2D-01, -3.2D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.976525 1 C s 105 5.417816 4 C s
39 3.296868 2 C s 158 -2.564296 8 H s
43 -2.406301 2 C s 148 2.253708 7 H s
137 -2.093626 6 H s 10 -2.057805 1 C s
16 -1.998456 1 C py 177 -1.958681 10 H s
Vector 66 Occ=0.000000D+00 E= 5.795974D-01
MO Center= -1.1D+00, -1.0D+00, -8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.923137 2 C s 14 -12.304062 1 C s
10 -8.921348 1 C s 109 -8.386274 4 C s
44 -4.627559 2 C px 167 4.126390 9 H s
15 -3.597006 1 C px 39 -3.334619 2 C s
6 2.987923 1 C s 128 2.542911 5 H s
Vector 67 Occ=0.000000D+00 E= 5.822225D-01
MO Center= 2.7D-02, -7.9D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.674974 1 C s 80 -5.088826 3 Cl s
64 3.532012 3 Cl s 105 3.458064 4 C s
44 3.345268 2 C px 10 3.156713 1 C s
127 -2.217470 5 H s 41 1.998730 2 C py
157 -1.774326 8 H s 82 1.631703 3 Cl py
Vector 68 Occ=0.000000D+00 E= 5.846009D-01
MO Center= -4.1D-01, -9.1D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.437960 2 C s 43 9.680416 2 C s
10 -7.256404 1 C s 105 -6.618543 4 C s
14 -6.012747 1 C s 64 -3.908613 3 Cl s
177 -3.817625 10 H s 35 -3.434144 2 C s
109 -3.099648 4 C s 15 -2.531699 1 C px
Vector 69 Occ=0.000000D+00 E= 5.951617D-01
MO Center= -1.0D+00, -3.0D-01, -4.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.947291 2 C s 39 5.737621 2 C s
109 -5.596028 4 C s 105 -3.909672 4 C s
11 -3.637535 1 C px 10 2.949934 1 C s
147 -2.951605 7 H s 64 -2.654527 3 Cl s
40 -2.565622 2 C px 44 2.373743 2 C px
Vector 70 Occ=0.000000D+00 E= 6.087880D-01
MO Center= -9.3D-01, -7.1D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.119949 4 C s 39 4.553694 2 C s
43 -4.490956 2 C s 10 3.913910 1 C s
157 -3.418102 8 H s 105 -3.306525 4 C s
13 3.208680 1 C pz 64 2.763968 3 Cl s
158 2.524206 8 H s 80 -2.389487 3 Cl s
Vector 71 Occ=0.000000D+00 E= 6.140481D-01
MO Center= -2.7D-01, -3.4D-01, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.466629 2 C s 14 -6.154539 1 C s
10 -5.718471 1 C s 39 5.405934 2 C s
109 -4.539681 4 C s 80 -3.645593 3 Cl s
105 -3.463023 4 C s 147 2.454652 7 H s
106 -2.217428 4 C px 11 -1.960160 1 C px
Vector 72 Occ=0.000000D+00 E= 6.153662D-01
MO Center= -1.2D-01, -8.9D-01, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.881776 2 C s 10 -5.914766 1 C s
109 3.421269 4 C s 177 -3.210391 10 H s
105 2.486938 4 C s 46 -2.438191 2 C pz
167 2.436027 9 H s 44 2.351889 2 C px
43 -2.332747 2 C s 178 -2.195907 10 H s
Vector 73 Occ=0.000000D+00 E= 6.376427D-01
MO Center= 3.2D-04, -1.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.793727 2 C s 109 -14.804600 4 C s
64 -7.937543 3 Cl s 39 6.837681 2 C s
14 -6.608156 1 C s 177 -3.744069 10 H s
45 -3.179074 2 C py 63 2.826342 3 Cl s
110 2.629596 4 C px 105 -2.367977 4 C s
Vector 74 Occ=0.000000D+00 E= 6.629945D-01
MO Center= 1.8D-01, -1.4D+00, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.873629 2 C s 14 -14.499640 1 C s
10 -8.730573 1 C s 109 -5.480030 4 C s
39 4.764700 2 C s 127 4.610289 5 H s
80 -4.519974 3 Cl s 110 4.529172 4 C px
44 -4.471127 2 C px 137 -4.092080 6 H s
Vector 75 Occ=0.000000D+00 E= 6.795620D-01
MO Center= -8.9D-03, -6.4D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.435672 4 C s 105 -8.320536 4 C s
39 6.678063 2 C s 14 -5.087140 1 C s
45 4.952611 2 C py 80 -4.792284 3 Cl s
64 4.488447 3 Cl s 41 -4.175179 2 C py
107 -3.885023 4 C py 110 -3.648435 4 C px
Vector 76 Occ=0.000000D+00 E= 6.956470D-01
MO Center= -9.8D-03, -5.7D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.717526 2 C s 10 9.388294 1 C s
109 -6.927315 4 C s 105 -6.509670 4 C s
80 -6.092169 3 Cl s 40 3.998836 2 C px
157 -3.988172 8 H s 64 -3.554054 3 Cl s
39 3.244268 2 C s 107 -3.023367 4 C py
Vector 77 Occ=0.000000D+00 E= 7.205096D-01
MO Center= -9.3D-01, -2.5D-01, -3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.710087 1 C s 43 -14.909645 2 C s
39 9.573722 2 C s 10 -5.700977 1 C s
109 5.551961 4 C s 44 4.351796 2 C px
15 4.050663 1 C px 80 -3.811279 3 Cl s
11 -3.373541 1 C px 40 -3.246476 2 C px
Vector 78 Occ=0.000000D+00 E= 7.344947D-01
MO Center= -2.0D-01, -1.3D-01, -4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.863637 2 C s 39 -16.697911 2 C s
109 -13.760676 4 C s 80 -8.168656 3 Cl s
105 5.736201 4 C s 35 5.285940 2 C s
10 4.391214 1 C s 14 -4.290350 1 C s
64 3.447290 3 Cl s 58 3.193934 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.960399D-01
MO Center= -2.4D-01, -1.8D-02, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.678428 1 C s 14 -4.144434 1 C s
109 3.676097 4 C s 40 3.001158 2 C px
105 -2.802763 4 C s 12 2.410837 1 C py
39 -2.185624 2 C s 106 -2.041741 4 C px
11 1.879057 1 C px 107 -1.737285 4 C py
Vector 80 Occ=0.000000D+00 E= 8.054116D-01
MO Center= 2.7D-02, -1.0D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.079790 2 C s 39 -9.315733 2 C s
14 -9.060804 1 C s 109 -4.339847 4 C s
10 4.161095 1 C s 80 -3.673823 3 Cl s
64 2.869791 3 Cl s 35 2.482387 2 C s
105 1.815589 4 C s 15 -1.797754 1 C px
Vector 81 Occ=0.000000D+00 E= 8.581981D-01
MO Center= -3.4D-01, -6.8D-01, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.097529 2 C s 109 -4.085735 4 C s
14 -1.925690 1 C s 80 -1.806641 3 Cl s
42 -1.559025 2 C pz 177 -1.275440 10 H s
41 1.181058 2 C py 106 1.161727 4 C px
13 1.132955 1 C pz 136 -1.134363 6 H s
Vector 82 Occ=0.000000D+00 E= 8.857718D-01
MO Center= 1.3D-01, 1.0D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.719185 3 Cl s 39 -5.691968 2 C s
43 5.443777 2 C s 80 -3.225665 3 Cl s
63 -2.857082 3 Cl s 105 -2.185617 4 C s
90 -1.786696 3 Cl dxx 78 -1.736296 3 Cl py
95 -1.558925 3 Cl dzz 35 1.522576 2 C s
Vector 83 Occ=0.000000D+00 E= 9.107831D-01
MO Center= -3.0D-01, -9.8D-01, -4.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.034046 2 C s 10 -2.842457 1 C s
105 -2.234125 4 C s 106 2.182883 4 C px
40 -2.090217 2 C px 35 -1.478554 2 C s
42 1.240237 2 C pz 110 -1.187786 4 C px
126 0.998866 5 H s 11 -0.993889 1 C px
Vector 84 Occ=0.000000D+00 E= 9.171311D-01
MO Center= -3.5D-01, -8.6D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.081704 2 C s 43 4.196430 2 C s
64 -3.942339 3 Cl s 109 -2.801208 4 C s
10 -2.573336 1 C s 106 2.171114 4 C px
40 -2.007061 2 C px 35 -1.694281 2 C s
63 1.404776 3 Cl s 105 -1.330253 4 C s
Vector 85 Occ=0.000000D+00 E= 9.812601D-01
MO Center= -1.8D-01, -9.5D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.616763 1 C s 109 3.532958 4 C s
39 -3.511091 2 C s 14 -2.125745 1 C s
40 1.943396 2 C px 11 1.798018 1 C px
105 -1.397790 4 C s 27 -1.277641 1 C dyy
44 -1.251926 2 C px 156 -1.230989 8 H s
Vector 86 Occ=0.000000D+00 E= 1.012053D+00
MO Center= -4.2D-01, -5.7D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.803204 1 C s 42 2.426149 2 C pz
6 -2.285643 1 C s 40 -2.173645 2 C px
39 -2.015620 2 C s 177 1.567925 10 H s
176 1.502560 10 H s 29 -1.431723 1 C dzz
64 -1.312915 3 Cl s 27 -1.232164 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.033522D+00
MO Center= -1.5D-02, -1.1D+00, -8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.515081 2 C s 105 -3.916795 4 C s
43 3.471886 2 C s 10 -3.436824 1 C s
109 -2.331436 4 C s 41 -2.041317 2 C py
80 -1.589052 3 Cl s 107 -1.443316 4 C py
46 1.422835 2 C pz 42 1.322968 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.066948D+00
MO Center= -5.3D-01, -3.7D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.659654 2 C s 64 -5.498443 3 Cl s
105 -5.205677 4 C s 42 2.847208 2 C pz
14 -2.818050 1 C s 43 2.358395 2 C s
35 -1.888096 2 C s 106 1.863547 4 C px
63 1.791668 3 Cl s 107 -1.671317 4 C py
Vector 89 Occ=0.000000D+00 E= 1.088419D+00
MO Center= -4.2D-01, -6.9D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.971942 4 C s 43 2.904493 2 C s
42 -2.373796 2 C pz 39 -2.239800 2 C s
14 -2.086070 1 C s 64 2.047522 3 Cl s
41 -1.880332 2 C py 110 -1.752769 4 C px
10 1.425740 1 C s 128 -1.405358 5 H s
Vector 90 Occ=0.000000D+00 E= 1.118505D+00
MO Center= -5.3D-01, -6.7D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.218609 2 C s 109 -4.829619 4 C s
39 -4.079181 2 C s 64 3.454345 3 Cl s
46 2.722598 2 C pz 80 -2.629974 3 Cl s
42 -2.259722 2 C pz 13 2.149165 1 C pz
35 1.927211 2 C s 12 -1.601521 1 C py
Vector 91 Occ=0.000000D+00 E= 1.154405D+00
MO Center= -4.3D-01, -6.2D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -3.917142 2 C pz 13 3.592955 1 C pz
43 2.734760 2 C s 64 -2.622317 3 Cl s
105 2.541859 4 C s 123 1.631932 4 C dyz
10 1.445006 1 C s 176 -1.449709 10 H s
41 1.417469 2 C py 39 -1.359805 2 C s
Vector 92 Occ=0.000000D+00 E= 1.175044D+00
MO Center= -6.1D-01, -4.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.374431 2 C s 105 -5.639276 4 C s
39 4.774329 2 C s 10 -3.897406 1 C s
14 -3.603060 1 C s 109 -3.229691 4 C s
101 2.778298 4 C s 41 2.616442 2 C py
64 -2.454911 3 Cl s 80 -2.394378 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.188320D+00
MO Center= -7.7D-01, -3.3D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.737078 2 C s 43 5.704481 2 C s
10 -4.558033 1 C s 14 -3.879582 1 C s
64 -3.618992 3 Cl s 41 -3.549485 2 C py
105 -3.559889 4 C s 44 -2.283453 2 C px
42 2.179304 2 C pz 35 -2.162507 2 C s
Vector 94 Occ=0.000000D+00 E= 1.225421D+00
MO Center= -6.2D-01, -6.4D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.295019 1 C s 105 -4.561894 4 C s
6 -2.312216 1 C s 101 2.029336 4 C s
29 -1.999972 1 C dzz 42 -1.764045 2 C pz
41 -1.702968 2 C py 27 -1.661749 1 C dyy
12 1.642322 1 C py 11 1.565981 1 C px
Vector 95 Occ=0.000000D+00 E= 1.244226D+00
MO Center= -2.4D-01, -7.8D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.581086 2 C s 105 -8.543629 4 C s
101 4.438742 4 C s 119 3.287499 4 C dxx
124 3.086964 4 C dzz 109 -2.968821 4 C s
10 2.951275 1 C s 14 -2.958433 1 C s
64 -2.701072 3 Cl s 122 2.320173 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.276273D+00
MO Center= -2.0D-01, -1.0D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.305772 2 C s 105 -8.329764 4 C s
39 7.276056 2 C s 14 -6.316504 1 C s
10 -4.569099 1 C s 107 -4.213481 4 C py
41 -2.496816 2 C py 109 -2.176870 4 C s
106 2.145516 4 C px 80 -1.999201 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.310021D+00
MO Center= -6.0D-01, -6.7D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.126911 2 C s 109 -11.942054 4 C s
10 -10.578582 1 C s 14 -7.146053 1 C s
105 5.476995 4 C s 39 -5.146310 2 C s
40 -4.115043 2 C px 11 -4.081009 1 C px
45 -3.054844 2 C py 35 2.733062 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316690D+00
MO Center= -5.3D-01, -4.6D-01, -3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.895011 2 C s 43 4.057882 2 C s
64 -2.603713 3 Cl s 10 -2.508726 1 C s
177 -2.220919 10 H s 178 -1.676308 10 H s
46 -1.651586 2 C pz 58 -1.587402 2 C dzz
176 1.499047 10 H s 41 1.423087 2 C py
Vector 99 Occ=0.000000D+00 E= 1.322012D+00
MO Center= -3.6D-01, -7.5D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.095333 2 C s 105 -5.852047 4 C s
39 5.157465 2 C s 14 -5.060903 1 C s
41 -3.303026 2 C py 80 -3.039989 3 Cl s
10 -2.797237 1 C s 11 -2.326682 1 C px
110 1.851579 4 C px 40 -1.691974 2 C px
Vector 100 Occ=0.000000D+00 E= 1.351743D+00
MO Center= -7.0D-01, -5.0D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.849239 2 C s 43 -5.405191 2 C s
40 -4.660316 2 C px 6 -2.866944 1 C s
14 2.807125 1 C s 58 -2.526882 2 C dzz
24 -2.461546 1 C dxx 44 2.281826 2 C px
109 2.211630 4 C s 35 -2.164995 2 C s
Vector 101 Occ=0.000000D+00 E= 1.381323D+00
MO Center= -6.7D-01, -5.0D-01, -5.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.133101 2 C s 39 -4.253787 2 C s
10 -4.227473 1 C s 119 2.741306 4 C dxx
6 2.716671 1 C s 24 2.596387 1 C dxx
27 2.542212 1 C dyy 136 -2.517104 6 H s
146 -2.022904 7 H s 101 1.932254 4 C s
Vector 102 Occ=0.000000D+00 E= 1.401746D+00
MO Center= -7.4D-01, -6.0D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.793417 2 C s 10 3.285598 1 C s
43 -3.185916 2 C s 119 -2.355230 4 C dxx
80 2.238901 3 Cl s 6 -2.184402 1 C s
101 -1.976628 4 C s 146 1.973373 7 H s
27 -1.957224 1 C dyy 41 -1.659748 2 C py
Vector 103 Occ=0.000000D+00 E= 1.425176D+00
MO Center= -4.1D-01, -4.9D-01, -7.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.115171 2 C s 57 2.643367 2 C dyz
14 -2.379892 1 C s 177 -1.554376 10 H s
39 1.405824 2 C s 183 1.355628 10 H py
55 -1.335714 2 C dxz 109 -1.310001 4 C s
64 1.247457 3 Cl s 13 -1.221260 1 C pz
Vector 104 Occ=0.000000D+00 E= 1.453233D+00
MO Center= -8.5D-02, -8.9D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.714415 2 C s 40 -3.852954 2 C px
56 -3.301538 2 C dyy 35 -3.168484 2 C s
43 -2.965383 2 C s 10 -2.834831 1 C s
14 2.553762 1 C s 122 2.391752 4 C dyy
44 2.328807 2 C px 166 2.298375 9 H s
Vector 105 Occ=0.000000D+00 E= 1.476393D+00
MO Center= -9.8D-01, -2.9D-01, -9.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.593461 2 C s 10 -6.861057 1 C s
109 -6.025141 4 C s 39 5.953082 2 C s
14 -5.242174 1 C s 29 3.727181 1 C dzz
80 -3.453816 3 Cl s 177 -2.944693 10 H s
156 -2.874570 8 H s 6 2.730009 1 C s
Vector 106 Occ=0.000000D+00 E= 1.486541D+00
MO Center= -5.0D-01, -8.8D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.941757 2 C s 14 -4.571080 1 C s
105 -3.857263 4 C s 10 -3.667431 1 C s
109 3.429277 4 C s 12 3.142476 1 C py
146 -3.021826 7 H s 35 -2.661405 2 C s
106 2.263542 4 C px 53 -2.164755 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.515305D+00
MO Center= -3.3D-01, -7.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.074334 1 C s 43 6.299698 2 C s
14 -6.250035 1 C s 39 -5.522207 2 C s
6 -4.963985 1 C s 29 -3.716151 1 C dzz
166 3.694550 9 H s 27 -3.669678 1 C dyy
24 -2.789209 1 C dxx 105 -2.674883 4 C s
Vector 108 Occ=0.000000D+00 E= 1.523088D+00
MO Center= -5.2D-01, -5.1D-01, -5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.303653 2 C s 10 5.326901 1 C s
39 -5.186442 2 C s 109 -4.870357 4 C s
156 4.089385 8 H s 35 4.043295 2 C s
176 -4.014086 10 H s 14 -3.647106 1 C s
58 3.456268 2 C dzz 6 -3.216851 1 C s
Vector 109 Occ=0.000000D+00 E= 1.533175D+00
MO Center= -2.6D-01, -1.1D+00, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.496754 2 C s 10 -6.058698 1 C s
126 3.033412 5 H s 56 -2.841628 2 C dyy
109 -2.748634 4 C s 35 -2.146274 2 C s
166 -2.144311 9 H s 127 2.082999 5 H s
58 -2.036631 2 C dzz 107 1.976756 4 C py
Vector 110 Occ=0.000000D+00 E= 1.576129D+00
MO Center= 9.0D-02, -8.7D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.595369 4 C s 109 -5.578132 4 C s
10 5.516766 1 C s 14 4.259237 1 C s
122 -3.972249 4 C dyy 124 -2.548298 4 C dzz
126 2.455497 5 H s 101 -2.229389 4 C s
157 -2.121278 8 H s 24 -2.017275 1 C dxx
Vector 111 Occ=0.000000D+00 E= 1.603458D+00
MO Center= -4.3D-01, -3.6D-01, -6.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.426727 2 C s 105 -5.846093 4 C s
10 -3.464737 1 C s 14 -3.210645 1 C s
54 -2.381486 2 C dxy 43 2.347047 2 C s
55 -2.275133 2 C dxz 26 -2.199656 1 C dxz
56 -2.091927 2 C dyy 177 -2.045815 10 H s
Vector 112 Occ=0.000000D+00 E= 1.612029D+00
MO Center= -1.1D+00, -6.7D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.384240 2 C s 109 -7.131922 4 C s
10 7.047541 1 C s 39 -3.857776 2 C s
80 -3.590054 3 Cl s 105 -3.300461 4 C s
157 -3.280905 8 H s 35 2.882755 2 C s
176 -2.377530 10 H s 58 2.356641 2 C dzz
Vector 113 Occ=0.000000D+00 E= 1.645148D+00
MO Center= -7.6D-01, -4.3D-01, -4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.610581 2 C s 43 -12.529103 2 C s
14 10.119628 1 C s 105 -5.353597 4 C s
35 -5.090753 2 C s 109 4.904877 4 C s
58 -4.434364 2 C dzz 176 4.377575 10 H s
55 3.491998 2 C dxz 56 -3.071494 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.709321D+00
MO Center= -6.5D-01, -9.0D-01, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.357592 1 C s 6 -5.678192 1 C s
39 -5.626109 2 C s 14 -5.116537 1 C s
27 -4.520687 1 C dyy 136 -4.259002 6 H s
146 3.981007 7 H s 119 3.458322 4 C dxx
64 3.296368 3 Cl s 29 -3.124169 1 C dzz
Vector 115 Occ=0.000000D+00 E= 1.790871D+00
MO Center= 1.3D-01, -3.1D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.195555 3 Cl s 14 5.635412 1 C s
126 -4.539265 5 H s 101 3.635378 4 C s
80 -3.238829 3 Cl s 120 3.161438 4 C dxy
43 -3.078823 2 C s 119 2.965196 4 C dxx
122 2.816649 4 C dyy 109 2.742072 4 C s
Vector 116 Occ=0.000000D+00 E= 1.813156D+00
MO Center= 3.7D-01, 4.2D-01, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.108759 3 Cl s 39 -6.721340 2 C s
80 -4.999964 3 Cl s 93 -4.373519 3 Cl dyy
95 -4.355002 3 Cl dzz 90 -4.291116 3 Cl dxx
53 3.106003 2 C dxx 35 2.909217 2 C s
101 -2.900480 4 C s 119 -2.644790 4 C dxx
Vector 117 Occ=0.000000D+00 E= 2.354191D+00
MO Center= 4.1D-01, 8.6D-01, 5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.869945 3 Cl px 14 1.826079 1 C s
71 -1.682224 3 Cl px 39 1.554038 2 C s
109 -1.311550 4 C s 77 -1.108860 3 Cl px
10 -1.076691 1 C s 75 -0.915601 3 Cl py
72 0.827475 3 Cl py 44 0.798463 2 C px
Vector 118 Occ=0.000000D+00 E= 2.369535D+00
MO Center= 5.5D-01, 1.0D+00, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138613 2 C s 39 -2.354930 2 C s
76 1.710050 3 Cl pz 109 -1.570571 4 C s
73 -1.539739 3 Cl pz 75 -1.216083 3 Cl py
72 1.083355 3 Cl py 79 -1.053897 3 Cl pz
80 -0.964127 3 Cl s 105 0.888906 4 C s
Vector 119 Occ=0.000000D+00 E= 2.451308D+00
MO Center= 4.6D-01, 8.3D-01, 5.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.883487 2 C s 43 2.589684 2 C s
14 -2.107806 1 C s 10 -1.976480 1 C s
105 -1.393572 4 C s 109 -1.134817 4 C s
46 0.957389 2 C pz 85 0.940567 3 Cl dxy
6 0.825525 1 C s 176 -0.692160 10 H s
Vector 120 Occ=0.000000D+00 E= 2.477400D+00
MO Center= 5.1D-01, 8.5D-01, 5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.762380 2 C s 105 -2.197532 4 C s
80 -1.920377 3 Cl s 10 1.364216 1 C s
109 -1.119496 4 C s 41 -1.103356 2 C py
46 0.902750 2 C pz 88 0.867068 3 Cl dyz
86 -0.788045 3 Cl dxz 74 -0.783827 3 Cl px
Vector 121 Occ=0.000000D+00 E= 2.495766D+00
MO Center= 4.9D-01, 7.8D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.671871 4 C s 75 -1.480437 3 Cl py
42 -1.453283 2 C pz 76 -1.118797 3 Cl pz
72 1.097509 3 Cl py 45 1.086047 2 C py
80 -1.030039 3 Cl s 86 1.019131 3 Cl dxz
107 0.892803 4 C py 39 -0.863625 2 C s
Vector 122 Occ=0.000000D+00 E= 2.541885D+00
MO Center= 7.1D-02, 6.5D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.021128 2 C s 43 1.937856 2 C s
10 -1.725685 1 C s 40 -1.488002 2 C px
156 1.234040 8 H s 80 -1.202675 3 Cl s
86 1.005749 3 Cl dxz 85 0.961146 3 Cl dxy
146 0.918550 7 H s 166 -0.888295 9 H s
Vector 123 Occ=0.000000D+00 E= 2.588560D+00
MO Center= 5.1D-01, 6.9D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.201279 2 C s 43 -1.533652 2 C s
64 -1.341324 3 Cl s 105 -1.269915 4 C s
41 -1.201168 2 C py 95 1.109967 3 Cl dzz
44 -0.933205 2 C px 110 0.845394 4 C px
177 0.819579 10 H s 46 0.807682 2 C pz
Vector 124 Occ=0.000000D+00 E= 2.660130D+00
MO Center= -1.1D+00, -1.1D-01, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.824512 2 C s 14 -2.805189 1 C s
109 -2.677888 4 C s 146 -2.660091 7 H s
176 2.444937 10 H s 39 -2.350183 2 C s
13 -2.043545 1 C pz 156 1.961827 8 H s
166 -1.885011 9 H s 6 1.404655 1 C s
Vector 125 Occ=0.000000D+00 E= 2.729090D+00
MO Center= 2.5D-01, 1.2D-02, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.852054 3 Cl s 43 -4.122002 2 C s
109 3.465946 4 C s 39 -2.578607 2 C s
126 2.395374 5 H s 41 -1.833849 2 C py
14 1.624193 1 C s 90 -1.486262 3 Cl dxx
63 -1.469345 3 Cl s 101 -1.418578 4 C s
Vector 126 Occ=0.000000D+00 E= 2.751771D+00
MO Center= -2.0D-01, -4.8D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.102597 6 H s 109 2.566255 4 C s
166 -2.377336 9 H s 39 1.762324 2 C s
101 -1.670101 4 C s 126 1.543485 5 H s
119 -1.455638 4 C dxx 12 -1.248076 1 C py
42 1.188195 2 C pz 64 -1.163952 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.813368D+00
MO Center= -3.8D-01, -5.5D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.774854 2 C s 64 -2.759510 3 Cl s
126 2.465186 5 H s 146 -2.202529 7 H s
12 1.695202 1 C py 109 -1.604171 4 C s
166 1.479344 9 H s 14 -1.273913 1 C s
101 -1.066706 4 C s 148 0.915216 7 H s
Vector 128 Occ=0.000000D+00 E= 2.862708D+00
MO Center= 3.8D-01, -9.7D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.674711 6 H s 106 -2.538553 4 C px
43 -2.510160 2 C s 176 -2.046982 10 H s
146 -1.845841 7 H s 110 1.516769 4 C px
39 -1.456763 2 C s 101 -1.391735 4 C s
138 -1.364762 6 H s 40 1.302909 2 C px
Vector 129 Occ=0.000000D+00 E= 2.912046D+00
MO Center= 1.7D-01, -1.1D+00, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.642465 1 C s 39 -1.866832 2 C s
176 1.729952 10 H s 136 1.692702 6 H s
64 1.482408 3 Cl s 166 1.485741 9 H s
106 -1.242576 4 C px 43 -1.179749 2 C s
126 -1.141585 5 H s 104 0.943889 4 C pz
Vector 130 Occ=0.000000D+00 E= 2.974166D+00
MO Center= -1.3D-01, -4.4D-01, -5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.420541 10 H s 156 -2.413244 8 H s
126 -1.910916 5 H s 43 1.650758 2 C s
35 -1.556040 2 C s 42 1.430038 2 C pz
184 1.399232 10 H pz 178 -1.220043 10 H s
175 -1.213586 10 H s 101 1.193924 4 C s
Vector 131 Occ=0.000000D+00 E= 2.990038D+00
MO Center= -5.2D-01, -9.5D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.122254 1 C s 43 -5.741007 2 C s
126 3.458667 5 H s 166 2.727719 9 H s
10 -2.192355 1 C s 101 -2.191713 4 C s
109 2.091733 4 C s 146 1.788877 7 H s
156 1.765650 8 H s 39 1.727347 2 C s
Vector 132 Occ=0.000000D+00 E= 3.044215D+00
MO Center= -4.7D-01, -6.8D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.255098 1 C s 156 -2.758921 8 H s
166 -1.923025 9 H s 43 1.384560 2 C s
105 -1.047822 4 C s 136 1.033362 6 H s
164 0.996077 8 H pz 122 -0.982880 4 C dyy
146 -0.987143 7 H s 126 0.963711 5 H s
Vector 133 Occ=0.000000D+00 E= 3.168703D+00
MO Center= -6.1D-01, -5.4D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.555186 7 H s 10 -2.313289 1 C s
136 1.592616 6 H s 12 -1.158645 1 C py
105 -0.989791 4 C s 43 0.953254 2 C s
126 0.894165 5 H s 25 0.788180 1 C dxy
14 -0.768255 1 C s 46 0.747720 2 C pz
Vector 134 Occ=0.000000D+00 E= 3.205642D+00
MO Center= -1.2D+00, -4.9D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.609405 2 C s 166 -1.933122 9 H s
156 1.840190 8 H s 109 -1.596463 4 C s
13 -1.387988 1 C pz 176 1.182619 10 H s
80 -1.154476 3 Cl s 26 1.094998 1 C dxz
28 1.085262 1 C dyz 14 -1.003280 1 C s
Vector 135 Occ=0.000000D+00 E= 3.238338D+00
MO Center= -7.1D-01, -3.8D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.621252 4 C s 126 -1.472357 5 H s
166 -1.362529 9 H s 156 -1.258137 8 H s
10 1.182995 1 C s 43 -1.164506 2 C s
146 1.069171 7 H s 103 -0.942932 4 C py
176 0.925345 10 H s 25 0.918139 1 C dxy
Vector 136 Occ=0.000000D+00 E= 3.294806D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.011815 2 C s 109 -2.420741 4 C s
64 -1.957908 3 Cl s 126 1.578940 5 H s
39 1.350434 2 C s 115 -1.207235 4 C dxz
106 1.118320 4 C px 121 1.089418 4 C dxz
42 1.066473 2 C pz 14 -0.971185 1 C s
Vector 137 Occ=0.000000D+00 E= 3.343019D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.762078 2 C s 10 -2.882639 1 C s
109 -2.682545 4 C s 14 -2.089981 1 C s
120 2.039171 4 C dxy 40 -1.770092 2 C px
41 -1.503044 2 C py 127 1.142341 5 H s
39 1.107316 2 C s 11 -1.086891 1 C px
Vector 138 Occ=0.000000D+00 E= 3.401864D+00
MO Center= 2.3D-01, -9.6D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.675261 2 C s 39 -2.374504 2 C s
42 -2.256388 2 C pz 176 -2.267374 10 H s
35 1.898045 2 C s 126 1.587773 5 H s
38 -1.497123 2 C pz 136 1.464126 6 H s
53 1.435227 2 C dxx 58 1.250016 2 C dzz
Vector 139 Occ=0.000000D+00 E= 3.435333D+00
MO Center= -2.8D-01, -8.2D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.187775 1 C s 43 -2.106555 2 C s
109 1.694183 4 C s 136 1.479221 6 H s
146 -1.364284 7 H s 156 -1.288222 8 H s
40 1.177985 2 C px 11 1.160508 1 C px
119 -1.121255 4 C dxx 24 1.100015 1 C dxx
Vector 140 Occ=0.000000D+00 E= 3.452676D+00
MO Center= -5.2D-01, -2.9D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.371209 2 C s 10 -3.956216 1 C s
57 2.456538 2 C dyz 11 -2.264281 1 C px
43 2.190398 2 C s 40 -1.709601 2 C px
176 1.528357 10 H s 109 -1.421639 4 C s
42 1.311006 2 C pz 6 1.293666 1 C s
Vector 141 Occ=0.000000D+00 E= 3.470422D+00
MO Center= -3.4D-01, -8.4D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.784574 4 C s 10 -2.987968 1 C s
6 2.890656 1 C s 146 -2.438209 7 H s
101 -2.367955 4 C s 109 -2.260343 4 C s
43 2.068093 2 C s 27 1.991453 1 C dyy
29 1.757282 1 C dzz 120 -1.620958 4 C dxy
Vector 142 Occ=0.000000D+00 E= 3.501749D+00
MO Center= -4.3D-01, -8.2D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.995477 2 C s 105 -2.681646 4 C s
41 -1.849861 2 C py 40 -1.354820 2 C px
10 -1.067826 1 C s 6 -1.057546 1 C s
11 -1.055536 1 C px 53 0.963191 2 C dxx
24 -0.957939 1 C dxx 42 0.945087 2 C pz
Vector 143 Occ=0.000000D+00 E= 3.531083D+00
MO Center= -1.0D+00, -3.7D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.252787 1 C s 43 2.290464 2 C s
40 2.098661 2 C px 11 1.820494 1 C px
39 -1.755478 2 C s 26 1.605171 1 C dxz
177 -1.065753 10 H s 9 -1.053205 1 C pz
14 -0.987993 1 C s 55 0.967954 2 C dxz
Vector 144 Occ=0.000000D+00 E= 3.548438D+00
MO Center= -7.4D-01, -4.6D-01, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.120928 2 C s 109 -2.690769 4 C s
40 -2.088779 2 C px 42 -2.040082 2 C pz
13 1.985709 1 C pz 176 -1.488270 10 H s
156 -1.401162 8 H s 10 -1.375624 1 C s
46 1.376588 2 C pz 11 -1.295181 1 C px
Vector 145 Occ=0.000000D+00 E= 3.558728D+00
MO Center= -3.7D-01, -7.6D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.424903 4 C s 39 2.367207 2 C s
176 2.333088 10 H s 41 -2.236910 2 C py
109 2.126840 4 C s 166 1.504665 9 H s
38 1.450805 2 C pz 55 1.366698 2 C dxz
12 1.339152 1 C py 25 1.282676 1 C dxy
Vector 146 Occ=0.000000D+00 E= 3.596101D+00
MO Center= -1.1D-01, -6.1D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.676947 2 C s 39 3.047608 2 C s
14 -2.752712 1 C s 105 -2.051225 4 C s
55 1.698392 2 C dxz 6 1.622708 1 C s
57 -1.396597 2 C dyz 146 -1.358455 7 H s
10 -1.338338 1 C s 44 -1.277820 2 C px
Vector 147 Occ=0.000000D+00 E= 3.628908D+00
MO Center= -7.0D-02, -4.8D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.146135 2 C dxz 54 -1.853403 2 C dxy
176 1.659885 10 H s 14 1.543005 1 C s
156 1.412119 8 H s 6 -1.368700 1 C s
25 -1.116652 1 C dxy 43 -1.082807 2 C s
49 -1.019217 2 C dxz 56 -0.975990 2 C dyy
Vector 148 Occ=0.000000D+00 E= 3.670148D+00
MO Center= -1.7D-01, -6.7D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.007153 2 C s 105 -2.937308 4 C s
107 -2.201751 4 C py 54 -2.174477 2 C dxy
41 -1.950291 2 C py 109 1.952967 4 C s
146 -1.684735 7 H s 40 1.421652 2 C px
103 -1.341129 4 C py 122 -1.342631 4 C dyy
Vector 149 Occ=0.000000D+00 E= 3.680470D+00
MO Center= -1.1D+00, -3.9D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.980074 8 H s 9 -2.732359 1 C pz
13 -1.950839 1 C pz 29 -1.687090 1 C dzz
146 -1.689687 7 H s 164 -1.638079 8 H pz
43 -1.579410 2 C s 12 1.383961 1 C py
157 1.367354 8 H s 8 1.339894 1 C py
Vector 150 Occ=0.000000D+00 E= 3.694563D+00
MO Center= -8.6D-01, -4.9D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.957383 9 H s 8 2.526332 1 C py
28 -2.496438 1 C dyz 12 2.055955 1 C py
126 2.007607 5 H s 146 -1.919986 7 H s
39 1.681531 2 C s 25 -1.311798 1 C dxy
9 1.223489 1 C pz 174 1.223366 9 H pz
Vector 151 Occ=0.000000D+00 E= 3.809603D+00
MO Center= -3.8D-01, -6.8D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.038489 2 C s 126 -3.267842 5 H s
14 -3.082788 1 C s 120 2.786870 4 C dxy
101 2.661712 4 C s 146 -2.355370 7 H s
109 -2.157194 4 C s 176 -2.113751 10 H s
122 1.891719 4 C dyy 58 1.857844 2 C dzz
Vector 152 Occ=0.000000D+00 E= 3.824343D+00
MO Center= -1.5D+00, -4.4D-01, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.580322 2 C s 126 -1.527847 5 H s
14 -1.509770 1 C s 176 -1.514139 10 H s
109 -1.481964 4 C s 39 -1.435109 2 C s
58 1.294653 2 C dzz 101 1.275614 4 C s
120 1.083578 4 C dxy 35 1.059578 2 C s
Vector 153 Occ=0.000000D+00 E= 3.854515D+00
MO Center= 1.7D-02, -1.1D+00, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.294374 2 C s 136 -4.264429 6 H s
109 -3.644436 4 C s 119 3.351706 4 C dxx
39 -2.970437 2 C s 102 2.652588 4 C px
14 -2.110417 1 C s 35 2.030493 2 C s
58 1.973117 2 C dzz 176 -1.755637 10 H s
Vector 154 Occ=0.000000D+00 E= 3.938935D+00
MO Center= -1.1D+00, -6.9D-01, -7.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.551974 2 C s 14 -3.645581 1 C s
39 1.759703 2 C s 105 -1.529712 4 C s
109 -1.518956 4 C s 176 -0.879525 10 H s
15 -0.819050 1 C px 177 -0.751522 10 H s
7 0.707605 1 C px 10 -0.708364 1 C s
Vector 155 Occ=0.000000D+00 E= 3.951991D+00
MO Center= -3.7D-01, -1.1D+00, -2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.860233 4 C s 43 -1.733792 2 C s
10 1.713146 1 C s 11 1.180188 1 C px
40 1.046723 2 C px 110 -0.800003 4 C px
146 0.774350 7 H s 39 -0.759530 2 C s
14 -0.751723 1 C s 46 -0.734974 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.982588D+00
MO Center= 4.6D-04, -1.6D+00, -8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.363238 4 C s 14 -1.222648 1 C s
10 1.085962 1 C s 11 1.023024 1 C px
131 0.815180 5 H pz 40 0.740123 2 C px
134 -0.629690 5 H pz 57 -0.589944 2 C dyz
108 0.576510 4 C pz 36 0.569016 2 C px
Vector 157 Occ=0.000000D+00 E= 4.029512D+00
MO Center= 9.3D-01, -1.6D+00, -8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.716243 2 C s 109 -2.006271 4 C s
80 -1.977634 3 Cl s 46 0.981591 2 C pz
115 0.930037 4 C dxz 141 -0.908995 6 H pz
121 -0.859238 4 C dxz 144 0.777815 6 H pz
14 -0.676297 1 C s 110 0.436339 4 C px
Vector 158 Occ=0.000000D+00 E= 4.043452D+00
MO Center= -1.1D+00, -7.3D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.121796 1 C s 43 -2.660193 2 C s
39 -2.174218 2 C s 105 1.994999 4 C s
35 1.198968 2 C s 64 1.011643 3 Cl s
11 -0.896177 1 C px 44 0.851916 2 C px
42 -0.808262 2 C pz 7 -0.754462 1 C px
Vector 159 Occ=0.000000D+00 E= 4.066499D+00
MO Center= -6.9D-01, -5.2D-01, -5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.018450 2 C pz 146 -0.894930 7 H s
64 -0.869366 3 Cl s 14 0.845967 1 C s
183 -0.797420 10 H py 176 0.785300 10 H s
54 0.750876 2 C dxy 120 0.722876 4 C dxy
43 -0.710597 2 C s 177 0.706210 10 H s
Vector 160 Occ=0.000000D+00 E= 4.103847D+00
MO Center= -1.8D-01, -6.2D-01, -5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.708268 2 C s 14 2.321057 1 C s
105 -2.104864 4 C s 43 -1.863099 2 C s
41 -1.509174 2 C py 35 -1.043584 2 C s
176 1.046141 10 H s 107 -0.949982 4 C py
58 -0.854693 2 C dzz 140 -0.729414 6 H py
Vector 161 Occ=0.000000D+00 E= 4.117088D+00
MO Center= -4.4D-01, -3.1D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.421321 2 C s 136 -1.469607 6 H s
40 1.254465 2 C px 119 1.191940 4 C dxx
146 0.997545 7 H s 102 0.922262 4 C px
109 -0.834230 4 C s 166 0.828542 9 H s
179 0.758248 10 H px 42 0.700689 2 C pz
Vector 162 Occ=0.000000D+00 E= 4.129971D+00
MO Center= -1.7D+00, -7.0D-02, -8.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.358418 1 C pz 43 1.163384 2 C s
10 0.916305 1 C s 39 -0.863300 2 C s
151 0.834054 7 H pz 154 -0.830526 7 H pz
136 -0.825081 6 H s 119 0.702417 4 C dxx
41 0.643115 2 C py 157 -0.643138 8 H s
Vector 163 Occ=0.000000D+00 E= 4.146334D+00
MO Center= -1.6D-01, -5.2D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.695736 1 C s 41 1.647738 2 C py
43 -1.549273 2 C s 10 -1.001662 1 C s
40 -0.845440 2 C px 105 0.738898 4 C s
44 0.688512 2 C px 183 -0.679411 10 H py
182 0.642620 10 H px 180 0.629365 10 H py
Vector 164 Occ=0.000000D+00 E= 4.220488D+00
MO Center= -5.7D-01, -9.1D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.454021 2 C s 10 -1.557244 1 C s
105 -1.309152 4 C s 40 -1.300836 2 C px
12 1.198599 1 C py 107 -1.058034 4 C py
106 1.046003 4 C px 14 -1.037275 1 C s
41 -1.024830 2 C py 43 0.896138 2 C s
Vector 165 Occ=0.000000D+00 E= 4.278572D+00
MO Center= -5.3D-01, -7.8D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.031755 2 C s 43 4.505652 2 C s
105 -3.897566 4 C s 10 -1.909761 1 C s
80 -1.730657 3 Cl s 126 1.730203 5 H s
136 1.617930 6 H s 109 -1.460381 4 C s
11 -1.381628 1 C px 103 1.295407 4 C py
Vector 166 Occ=0.000000D+00 E= 4.318743D+00
MO Center= -1.3D+00, -8.8D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.634777 1 C s 14 2.668263 1 C s
39 -1.808221 2 C s 136 1.461611 6 H s
64 -1.415610 3 Cl s 156 -1.414717 8 H s
105 1.319124 4 C s 119 -1.295551 4 C dxx
166 -1.287453 9 H s 11 1.253429 1 C px
Vector 167 Occ=0.000000D+00 E= 4.566723D+00
MO Center= -1.5D-01, -4.9D-01, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.179644 3 Cl s 14 3.585896 1 C s
63 3.127413 3 Cl s 80 -2.434959 3 Cl s
93 -2.049513 3 Cl dyy 95 -2.018343 3 Cl dzz
90 -1.987739 3 Cl dxx 105 1.770510 4 C s
62 -1.705513 3 Cl s 84 -1.496832 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.599386D+00
MO Center= 3.8D-01, 6.1D-01, 3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.059186 3 Cl s 63 6.197154 3 Cl s
43 -4.248004 2 C s 90 -3.907934 3 Cl dxx
95 -3.864992 3 Cl dzz 93 -3.842017 3 Cl dyy
109 3.678626 4 C s 62 -3.340925 3 Cl s
87 -2.922404 3 Cl dyy 84 -2.902085 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.841467D+00
MO Center= -1.9D-01, -8.4D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.542329 2 C px 7 1.361373 1 C px
40 1.216303 2 C px 6 0.954335 1 C s
24 0.956767 1 C dxx 103 -0.910587 4 C py
105 -0.895997 4 C s 44 -0.808491 2 C px
53 -0.757110 2 C dxx 10 -0.651466 1 C s
Vector 170 Occ=0.000000D+00 E= 4.933062D+00
MO Center= 1.2D-01, -8.4D-01, -6.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.857435 2 C s 14 -2.605766 1 C s
109 -1.683943 4 C s 101 -1.352712 4 C s
119 -1.203101 4 C dxx 103 -1.176774 4 C py
37 -1.160736 2 C py 56 1.055391 2 C dyy
122 -1.012255 4 C dyy 136 0.978643 6 H s
Vector 171 Occ=0.000000D+00 E= 5.002426D+00
MO Center= 4.4D-01, -1.5D+00, -5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.245890 4 C px 110 -1.156520 4 C px
137 1.031285 6 H s 44 0.919820 2 C px
139 0.922159 6 H px 126 0.916122 5 H s
14 0.903163 1 C s 127 -0.854721 5 H s
114 -0.719407 4 C dxy 43 -0.676849 2 C s
Vector 172 Occ=0.000000D+00 E= 5.016404D+00
MO Center= -1.6D+00, -6.2D-01, -5.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847764 2 C s 9 -1.256726 1 C pz
166 -1.236422 9 H s 22 1.139246 1 C dyz
80 -0.979123 3 Cl s 8 -0.902163 1 C py
20 0.726132 1 C dxz 156 0.700334 8 H s
14 -0.691391 1 C s 170 -0.681520 9 H py
Vector 173 Occ=0.000000D+00 E= 5.056623D+00
MO Center= -1.5D+00, -1.2D-01, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.519253 2 C s 109 -2.355830 4 C s
8 1.363817 1 C py 146 -1.300672 7 H s
54 1.024467 2 C dxy 150 0.871323 7 H py
19 -0.837744 1 C dxy 9 -0.788558 1 C pz
14 -0.763255 1 C s 55 -0.702741 2 C dxz
Vector 174 Occ=0.000000D+00 E= 8.720077D+00
MO Center= 2.4D-01, -9.0D-01, -3.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.117540 2 C s 43 -5.823725 2 C s
101 5.064741 4 C s 35 4.098539 2 C s
105 3.485150 4 C s 14 2.890160 1 C s
50 -2.357296 2 C dyy 47 -2.322228 2 C dxx
52 -2.333461 2 C dzz 56 -2.308747 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.802936D+00
MO Center= -9.8D-01, -4.6D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.751626 1 C s 6 5.551179 1 C s
39 4.192784 2 C s 105 -3.333057 4 C s
35 2.802930 2 C s 18 -2.655565 1 C dxx
21 -2.643579 1 C dyy 23 -2.650163 1 C dzz
43 -2.625636 2 C s 27 -2.129452 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.836212D+00
MO Center= -2.9D-01, -8.0D-01, -3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.938630 2 C s 10 5.567139 1 C s
105 5.354869 4 C s 101 4.004678 4 C s
6 3.345383 1 C s 35 -2.911186 2 C s
113 -2.026753 4 C dxx 118 -2.020952 4 C dzz
116 -1.983076 4 C dyy 21 -1.844358 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441210D+01
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.004604 3 Cl s 63 4.800725 3 Cl s
61 -3.153929 3 Cl s 84 -2.577188 3 Cl dxx
87 -2.580379 3 Cl dyy 89 -2.578118 3 Cl dzz
90 -2.000557 3 Cl dxx 93 -1.987036 3 Cl dyy
95 -1.996459 3 Cl dzz 43 -1.595416 2 C s
Vector 178 Occ=0.000000D+00 E= 2.613357D+01
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.794546 3 Cl pz 67 2.770559 3 Cl pz
73 -1.991045 3 Cl pz 69 -1.953920 3 Cl py
66 -1.936976 3 Cl py 43 1.423541 2 C s
72 1.389913 3 Cl py 76 1.088559 3 Cl pz
109 -0.928107 4 C s 39 -0.923317 2 C s
Vector 179 Occ=0.000000D+00 E= 2.616389D+01
MO Center= 5.8D-01, 1.0D+00, 6.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.162021 3 Cl px 65 3.135541 3 Cl px
71 -2.255018 3 Cl px 69 -1.369629 3 Cl py
66 -1.358229 3 Cl py 74 1.235120 3 Cl px
72 0.978265 3 Cl py 77 -0.588230 3 Cl px
75 -0.542844 3 Cl py 39 0.450144 2 C s
Vector 180 Occ=0.000000D+00 E= 2.726200D+01
MO Center= 5.6D-01, 9.9D-01, 6.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.582737 3 Cl py 69 2.578262 3 Cl py
39 2.075653 2 C s 67 2.077598 3 Cl pz
70 2.073719 3 Cl pz 72 -2.008493 3 Cl py
73 -1.619046 3 Cl pz 75 1.464151 3 Cl py
65 1.321900 3 Cl px 68 1.319742 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.467921D+01
MO Center= 4.7D-01, -1.4D+00, -1.9D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.862863 4 C s 101 5.669867 4 C s
43 -5.579965 2 C s 39 4.129255 2 C s
97 -4.117621 4 C s 14 3.289920 1 C s
118 -2.508106 4 C dzz 116 -2.494058 4 C dyy
113 -2.461682 4 C dxx 124 -2.428997 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.503917D+01
MO Center= -1.3D+00, -3.1D-01, -5.0D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.677606 1 C s 6 5.473506 1 C s
2 -4.136178 1 C s 39 4.144298 2 C s
43 -3.457702 2 C s 24 -2.556364 1 C dxx
18 -2.537517 1 C dxx 21 -2.503651 1 C dyy
23 -2.509101 1 C dzz 27 -2.443621 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533722D+01
MO Center= -1.9D-01, -4.8D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.278966 2 C s 10 -5.647002 1 C s
105 -4.972283 4 C s 35 3.930119 2 C s
31 -3.822952 2 C s 58 -2.928728 2 C dzz
53 -2.862403 2 C dxx 56 -2.839602 2 C dyy
52 -2.355544 2 C dzz 50 -2.330046 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214146D+02
MO Center= 5.7D-01, 1.0D+00, 6.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978668 3 Cl s 61 -1.764265 3 Cl s
59 -1.555369 3 Cl s 64 1.150208 3 Cl s
63 1.090360 3 Cl s 62 0.779162 3 Cl s
84 -0.618779 3 Cl dxx 87 -0.619415 3 Cl dyy
89 -0.618928 3 Cl dzz 90 -0.454353 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.989 0.979 0.990 0.998 0.984
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.984 0.988 0.992 0.994 0.981 0.981 0.990
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.909 0.990 0.991 0.987 0.969 0.967 0.809 0.821 0.964 0.906
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 38 37 39 40 40
overlap 0.843 0.884 0.881 0.566 0.698 0.714 0.902 0.910 0.564 0.756
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.704 0.894 0.971 0.967 0.984 0.979 0.969 0.975 0.991 0.983
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 56 55 57 58 59 60
overlap 0.941 0.928 0.990 0.986 0.972 0.978 0.975 0.975 0.995 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.976 0.962 0.933 0.951 0.948 0.799 0.896 0.768 0.865 0.871
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 73 74 75 76 77 78 79 80
overlap 0.724 0.669 0.981 0.985 0.962 0.971 0.995 0.991 0.950 0.945
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.982 0.988 0.916 0.921 0.994 0.988 0.973 0.984 0.983 0.989
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 0.994 0.994 0.994 0.990 0.994 0.992 0.950 0.948 0.995
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.995 0.997 0.996 0.993 0.945 0.942 0.926 0.931 0.910 0.972
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.962 0.946 0.997 0.997 0.996 0.997 1.000 1.000 0.999 0.996
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.997 0.999 1.000 0.997 0.990 0.985 0.937 0.915 0.927 0.933
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 141
overlap 0.937 0.998 0.985 0.927 0.967 0.893 0.914 0.859 0.908 0.750
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 142 143 145 144 146 147 148 149 150
overlap 0.921 0.780 0.989 0.827 0.868 0.968 0.996 0.977 0.991 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 0.992 0.978 0.981 0.853 0.780 0.875 0.960 0.975 0.982 0.965
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.982 0.998 0.985 0.948 0.956 0.995 0.956 0.965 0.954 0.837
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.842 0.985 0.988 0.943 0.868 0.875 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.09429971 y = 0.11659448 z = 0.12997840
moments of inertia (a.u.)
------------------
367.636980295096 -52.434714168318 -83.734094228522
-52.434714168318 296.626415152181 -101.595078372250
-83.734094228522 -101.595078372250 486.818359790943
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.363634 -0.437253 0.609998 -0.536379
1 0 1 0 -0.643644 1.503318 -1.072364 -1.074598
1 0 0 1 -0.520615 -1.010772 -1.275912 1.766070
2 2 0 0 -23.839003 -76.927195 -75.199665 128.287857
2 1 1 0 -0.347939 -10.988558 -13.759653 24.400272
2 1 0 1 0.004198 -22.774352 -23.190047 45.968597
2 0 2 0 -24.651037 -95.452085 -85.788443 156.589491
2 0 1 1 -0.604769 -26.278052 -24.811524 50.484806
2 0 0 2 -24.717894 -39.831326 -37.281204 52.394636
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.941341 -0.568360 -0.934444 -0.005307 0.000215 0.003592
2 C -0.065147 -0.543429 -1.017184 0.003146 -0.000107 -0.005759
3 Cl 1.086172 1.925150 1.195601 0.001398 0.001345 0.003153
4 C 1.063009 -2.965787 -0.247921 0.002331 -0.000146 0.000965
5 H -0.138982 -4.568907 0.143153 -0.000867 -0.000721 -0.000945
6 H 3.059313 -3.091244 0.095879 -0.002816 0.001438 0.000970
7 H -3.710860 1.251689 -1.488288 0.000590 -0.000835 0.000368
8 H -3.583594 -1.012671 0.969710 -0.000013 0.000586 0.000417
9 H -3.619344 -2.016313 -2.242826 0.000806 -0.000915 -0.001167
10 H 0.653041 0.100755 -2.839478 0.000731 -0.000860 -0.001595
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.93 |
----------------------------------------
| WALL | 0.06 | 35.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -578.04652422 -8.0D-04 0.00402 0.00113 0.10682 0.40402 2057.1
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 1.52270 0.00402
2 Stretch 1 7 1.08597 -0.00106
3 Stretch 1 8 1.08909 0.00026
4 Stretch 1 9 1.09325 0.00112
5 Stretch 2 3 1.85709 0.00339
6 Stretch 2 4 1.47149 -0.00077
7 Stretch 2 10 1.09112 0.00139
8 Stretch 4 5 1.08031 0.00089
9 Stretch 4 6 1.07400 -0.00269
10 Bend 1 2 3 108.41420 0.00023
11 Bend 1 2 4 112.95592 -0.00132
12 Bend 1 2 10 112.10298 0.00107
13 Bend 2 1 7 111.06095 -0.00005
14 Bend 2 1 8 109.90109 0.00013
15 Bend 2 1 9 108.41484 -0.00092
16 Bend 2 4 5 119.88044 -0.00004
17 Bend 2 4 6 119.98467 -0.00047
18 Bend 3 2 4 107.77256 -0.00033
19 Bend 3 2 10 102.89841 0.00026
20 Bend 4 2 10 112.04522 0.00018
21 Bend 5 4 6 119.87683 0.00050
22 Bend 7 1 8 108.91372 -0.00004
23 Bend 7 1 9 109.12377 0.00039
24 Bend 8 1 9 109.40374 0.00049
25 Torsion 1 2 4 5 5.18583 0.00073
26 Torsion 1 2 4 6 -168.97229 0.00096
27 Torsion 3 2 1 7 59.88981 0.00078
28 Torsion 3 2 1 8 -60.69510 0.00078
29 Torsion 3 2 1 9 179.77207 0.00065
30 Torsion 3 2 4 5 124.92242 -0.00000
31 Torsion 3 2 4 6 -49.23570 0.00022
32 Torsion 4 2 1 7 179.25665 -0.00030
33 Torsion 4 2 1 8 58.67173 -0.00030
34 Torsion 4 2 1 9 -60.86109 -0.00042
35 Torsion 5 4 2 10 -122.57656 0.00022
36 Torsion 6 4 2 10 63.26532 0.00044
37 Torsion 7 1 2 10 -53.01122 -0.00025
38 Torsion 8 1 2 10 -173.59614 -0.00025
39 Torsion 9 1 2 10 66.87103 -0.00037
Restricting large step in mode 1 eval= 5.8D-05 step=-1.0D+01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2056.9
Time prior to 1st pass: 2056.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0461877207 -7.34D+02 2.93D-04 8.83D-04 2079.4
2.01D-04 5.57D-04
d= 0,ls=0.0,diis 2 -578.0467913513 -6.04D-04 6.27D-05 2.56D-05 2101.8
5.90D-05 4.49D-05
d= 0,ls=0.0,diis 3 -578.0468629438 -7.16D-05 4.15D-05 2.88D-06 2124.2
4.02D-05 9.27D-06
d= 0,ls=0.0,diis 4 -578.0468804385 -1.75D-05 1.18D-05 6.99D-07 2146.8
1.33D-05 1.00D-06
d= 0,ls=0.0,diis 5 -578.0468814383 -1.00D-06 4.38D-06 1.15D-07 2169.3
4.46D-06 1.48D-07
Total DFT energy = -578.046881438303
One electron energy = -1102.475878431051
Coulomb energy = 415.078813151298
Exchange-Corr. energy = -46.661166757919
Nuclear repulsion energy = 156.011350599369
Numeric. integr. density = 40.999994174138
Total iterative time = 112.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026538D+02
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411436 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061748D+01
MO Center= -3.5D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566547 2 C s 31 0.453166 2 C s
39 0.069957 2 C s 43 -0.026440 2 C s
35 0.025531 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056754D+01
MO Center= 5.7D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566432 4 C s 97 0.453590 4 C s
105 0.051457 4 C s 101 0.031144 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054846D+01
MO Center= -1.6D+00, -3.0D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566367 1 C s 2 0.453561 1 C s
10 0.055238 1 C s 6 0.030434 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795608D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615742 3 Cl s 61 0.498374 3 Cl s
60 -0.327511 3 Cl s 59 -0.121971 3 Cl s
64 0.025093 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521410D+00
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.930620 3 Cl py 67 0.746467 3 Cl pz
65 0.331900 3 Cl px 69 0.252292 3 Cl py
70 0.202367 3 Cl pz 68 0.089982 3 Cl px
72 0.034479 3 Cl py 73 0.027863 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514243D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.773822 3 Cl py 65 0.723459 3 Cl px
67 0.642692 3 Cl pz 69 -0.209674 3 Cl py
68 0.196028 3 Cl px 70 0.174143 3 Cl pz
72 -0.027759 3 Cl py 71 0.026141 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.514004D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.949464 3 Cl px 67 -0.751091 3 Cl pz
66 0.263863 3 Cl py 68 0.257263 3 Cl px
70 -0.203509 3 Cl pz 69 0.071497 3 Cl py
71 0.034228 3 Cl px 73 -0.027098 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.647345D-01
MO Center= 1.2D-01, 9.6D-02, -1.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427004 3 Cl s 35 0.312516 2 C s
62 -0.249839 3 Cl s 101 0.164122 4 C s
6 0.148000 1 C s 64 0.141174 3 Cl s
61 -0.129885 3 Cl s 31 -0.108711 2 C s
105 0.093326 4 C s 80 0.083360 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.578208D-01
MO Center= 9.8D-03, 6.5D-02, 7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.494928 3 Cl s 62 -0.288483 3 Cl s
6 -0.218065 1 C s 101 -0.206328 4 C s
64 0.193382 3 Cl s 35 -0.165324 2 C s
61 -0.150386 3 Cl s 43 0.116316 2 C s
105 -0.106778 4 C s 109 -0.099052 4 C s
Vector 11 Occ=1.000000D+00 E=-7.950288D-01
MO Center= -5.1D-01, -8.3D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341451 4 C s 6 0.333116 1 C s
105 -0.170290 4 C s 10 0.132342 1 C s
97 0.119041 4 C s 2 -0.118255 1 C s
36 -0.097014 2 C px 1 -0.077212 1 C s
96 0.076933 4 C s 135 -0.069731 6 H s
Vector 12 Occ=1.000000D+00 E=-6.747100D-01
MO Center= -6.4D-02, -5.9D-01, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336867 2 C s 101 -0.208467 4 C s
63 -0.163668 3 Cl s 6 -0.157540 1 C s
176 0.120270 10 H s 105 -0.114251 4 C s
175 0.112387 10 H s 31 -0.103261 2 C s
64 -0.101214 3 Cl s 62 0.097561 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.574134D-01
MO Center= -5.9D-02, -7.2D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.215748 2 C s 102 0.197915 4 C px
136 0.156689 6 H s 38 -0.139803 2 C pz
98 0.137392 4 C px 135 0.113559 6 H s
146 0.111718 7 H s 106 0.105533 4 C px
42 -0.102529 2 C pz 109 -0.102856 4 C s
Vector 14 Occ=1.000000D+00 E=-5.318505D-01
MO Center= -2.9D-01, -4.8D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176875 3 Cl py 38 -0.157540 2 C pz
64 0.146574 3 Cl s 9 -0.144726 1 C pz
102 -0.121077 4 C px 42 -0.116442 2 C pz
66 -0.116225 3 Cl py 103 -0.107157 4 C py
156 -0.103925 8 H s 126 0.102477 5 H s
Vector 15 Occ=1.000000D+00 E=-5.148146D-01
MO Center= -4.5D-01, -8.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191673 4 C py 8 -0.156811 1 C py
37 -0.151528 2 C py 126 -0.152006 5 H s
166 0.133693 9 H s 99 0.131425 4 C py
36 0.126373 2 C px 74 0.122630 3 Cl px
125 -0.107754 5 H s 4 -0.107175 1 C py
Vector 16 Occ=1.000000D+00 E=-4.524077D-01
MO Center= -8.8D-01, -4.1D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.199610 1 C pz 156 0.197954 8 H s
13 0.151428 1 C pz 155 0.146947 8 H s
5 0.137566 1 C pz 43 0.131764 2 C s
36 0.129472 2 C px 176 0.123677 10 H s
7 -0.122339 1 C px 40 0.112660 2 C px
Vector 17 Occ=1.000000D+00 E=-4.449981D-01
MO Center= -7.1D-01, -4.6D-01, -4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194963 1 C py 146 0.194778 7 H s
102 -0.173826 4 C px 12 0.153560 1 C py
145 0.144452 7 H s 36 0.143155 2 C px
7 -0.140237 1 C px 4 0.133202 1 C py
136 -0.132719 6 H s 106 -0.125823 4 C px
Vector 18 Occ=1.000000D+00 E=-4.383261D-01
MO Center= -2.5D-01, -6.2D-02, -4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.262985 3 Cl py 76 0.225579 3 Cl pz
66 -0.168616 3 Cl py 166 -0.147253 9 H s
67 -0.144273 3 Cl pz 64 0.138733 3 Cl s
78 0.127886 3 Cl py 72 0.126382 3 Cl py
9 0.122758 1 C pz 37 -0.118221 2 C py
Vector 19 Occ=1.000000D+00 E=-3.642911D-01
MO Center= 4.5D-01, 7.4D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.413226 3 Cl px 77 0.283619 3 Cl px
65 -0.254284 3 Cl px 75 -0.255176 3 Cl py
76 0.205974 3 Cl pz 71 0.193275 3 Cl px
78 -0.187834 3 Cl py 66 0.156916 3 Cl py
43 -0.137544 2 C s 79 0.134214 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.588033D-01
MO Center= 4.6D-01, 8.3D-01, 4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.370523 3 Cl pz 74 -0.318629 3 Cl px
79 0.260379 3 Cl pz 67 -0.227054 3 Cl pz
75 -0.219876 3 Cl py 77 -0.219735 3 Cl px
65 0.196103 3 Cl px 73 0.172869 3 Cl pz
71 -0.149561 3 Cl px 78 -0.145275 3 Cl py
Vector 21 Occ=1.000000D+00 E=-2.844408D-01
MO Center= 5.3D-01, -1.1D+00, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.397097 4 C pz 104 0.360494 4 C pz
100 0.236085 4 C pz 75 0.227418 3 Cl py
78 0.159523 3 Cl py 107 0.148070 4 C py
66 -0.134639 3 Cl py 80 -0.130362 3 Cl s
103 0.124967 4 C py 177 0.108975 10 H s
Vector 22 Occ=0.000000D+00 E=-3.600837D-03
MO Center= -9.0D-01, -1.2D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.707609 1 C s 43 -4.295808 2 C s
109 4.072332 4 C s 178 -1.875367 10 H s
128 -1.716522 5 H s 44 1.522910 2 C px
168 -1.441688 9 H s 46 -1.276823 2 C pz
148 -0.877232 7 H s 45 0.799338 2 C py
Vector 23 Occ=0.000000D+00 E= 1.329056D-02
MO Center= -4.0D-01, -1.1D+00, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.163212 2 C s 14 -4.035760 1 C s
178 -3.406883 10 H s 128 2.645132 5 H s
109 -2.540669 4 C s 158 1.133675 8 H s
15 -0.930141 1 C px 46 -0.776564 2 C pz
80 -0.741063 3 Cl s 148 -0.712827 7 H s
Vector 24 Occ=0.000000D+00 E= 1.619231D-02
MO Center= 2.4D-01, -1.1D+00, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.794996 1 C s 109 -3.369231 4 C s
138 3.128606 6 H s 148 -2.025520 7 H s
168 -1.301994 9 H s 110 -1.116819 4 C px
178 1.082424 10 H s 158 -0.958263 8 H s
128 0.811288 5 H s 43 -0.799602 2 C s
Vector 25 Occ=0.000000D+00 E= 2.828139D-02
MO Center= -1.4D+00, -8.2D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.034830 9 H s 158 -2.826933 8 H s
138 -2.733759 6 H s 128 2.315693 5 H s
148 -2.061330 7 H s 110 1.728723 4 C px
178 1.725502 10 H s 44 -1.503032 2 C px
17 0.971344 1 C pz 46 0.852847 2 C pz
Vector 26 Occ=0.000000D+00 E= 3.975162D-02
MO Center= -3.5D-01, -4.7D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.486092 2 C s 80 -3.852701 3 Cl s
14 -3.208261 1 C s 138 3.074410 6 H s
109 -2.945113 4 C s 128 -2.791490 5 H s
168 2.538784 9 H s 178 -2.225289 10 H s
158 -2.137191 8 H s 111 -1.547931 4 C py
Vector 27 Occ=0.000000D+00 E= 4.728495D-02
MO Center= 2.5D-01, 5.7D-01, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.024338 2 C s 109 -6.818498 4 C s
14 -4.560301 1 C s 80 2.706370 3 Cl s
45 -2.535761 2 C py 148 2.546624 7 H s
158 -2.505802 8 H s 178 -1.917493 10 H s
44 -1.365050 2 C px 111 -1.277459 4 C py
Vector 28 Occ=0.000000D+00 E= 4.800792D-02
MO Center= -1.1D+00, -6.8D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.168077 2 C s 109 -4.765122 4 C s
128 4.585494 5 H s 148 4.289390 7 H s
138 -3.424035 6 H s 168 -3.332774 9 H s
110 3.047841 4 C px 158 -2.563981 8 H s
16 -2.151395 1 C py 46 1.378096 2 C pz
Vector 29 Occ=0.000000D+00 E= 7.146530D-02
MO Center= -4.0D-01, -5.3D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.695052 2 C s 109 -12.637569 4 C s
14 -12.559503 1 C s 15 -4.509086 1 C px
46 4.185324 2 C pz 45 -3.881608 2 C py
178 3.870368 10 H s 44 -3.559043 2 C px
168 -2.924872 9 H s 111 -2.889500 4 C py
Vector 30 Occ=0.000000D+00 E= 8.358166D-02
MO Center= -2.6D-01, -6.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.900783 2 C s 109 -8.248537 4 C s
45 -4.276529 2 C py 111 -3.342672 4 C py
14 -2.800735 1 C s 158 2.475889 8 H s
16 2.129025 1 C py 128 -1.567247 5 H s
148 -1.421499 7 H s 17 -1.388501 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.321752D-02
MO Center= -3.8D-01, -2.5D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.259582 2 C s 14 -9.180745 1 C s
44 -3.928892 2 C px 15 -3.498322 1 C px
80 -2.690617 3 Cl s 168 -1.485369 9 H s
45 1.433905 2 C py 17 -1.266376 1 C pz
109 -1.086017 4 C s 178 1.085434 10 H s
Vector 32 Occ=0.000000D+00 E= 1.058925D-01
MO Center= -1.1D-01, 5.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.492798 2 C s 14 -12.012880 1 C s
109 -10.240914 4 C s 15 -4.301803 1 C px
45 -3.435089 2 C py 168 3.089735 9 H s
80 -2.958065 3 Cl s 44 -2.564893 2 C px
158 -2.446294 8 H s 39 -2.274628 2 C s
Vector 33 Occ=0.000000D+00 E= 1.162672D-01
MO Center= 1.6D-01, 1.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.646587 2 C s 14 -3.901207 1 C s
44 -2.618919 2 C px 80 -2.436275 3 Cl s
46 2.346308 2 C pz 158 2.191675 8 H s
128 -2.171139 5 H s 16 -1.775687 1 C py
45 1.782638 2 C py 110 1.758107 4 C px
Vector 34 Occ=0.000000D+00 E= 1.227781D-01
MO Center= 5.9D-01, -8.0D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.217950 4 C s 14 15.439059 1 C s
44 11.587836 2 C px 111 -5.556259 4 C py
45 -5.208549 2 C py 15 5.154421 1 C px
43 3.485046 2 C s 112 3.171540 4 C pz
128 -2.960485 5 H s 168 2.305941 9 H s
Vector 35 Occ=0.000000D+00 E= 1.263539D-01
MO Center= -8.6D-02, 2.4D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.958024 4 C s 14 -10.955139 1 C s
46 -6.537138 2 C pz 43 -5.511236 2 C s
44 -4.976850 2 C px 158 -4.560028 8 H s
17 4.421552 1 C pz 80 4.036877 3 Cl s
45 3.939435 2 C py 15 -3.425077 1 C px
Vector 36 Occ=0.000000D+00 E= 1.303393D-01
MO Center= -1.4D+00, -1.3D+00, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.784391 1 C s 43 -6.963020 2 C s
44 4.437909 2 C px 46 -3.881565 2 C pz
128 -3.641569 5 H s 109 3.331918 4 C s
158 -2.935457 8 H s 80 2.911147 3 Cl s
111 -2.641306 4 C py 168 -2.625044 9 H s
Vector 37 Occ=0.000000D+00 E= 1.326388D-01
MO Center= 1.4D-01, 1.6D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.177287 2 C s 80 -11.432187 3 Cl s
46 6.118844 2 C pz 109 -5.616404 4 C s
45 4.730305 2 C py 83 3.381943 3 Cl pz
44 3.032054 2 C px 17 -2.727978 1 C pz
111 -2.381955 4 C py 14 -1.928868 1 C s
Vector 38 Occ=0.000000D+00 E= 1.412170D-01
MO Center= 1.9D-01, 2.6D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.085816 5 H s 110 4.450223 4 C px
43 4.372056 2 C s 168 -4.255308 9 H s
111 3.410536 4 C py 109 -3.290617 4 C s
45 -3.139169 2 C py 138 -2.882628 6 H s
44 -2.397094 2 C px 16 -2.327820 1 C py
Vector 39 Occ=0.000000D+00 E= 1.499316D-01
MO Center= -1.3D-01, -8.4D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.333642 2 C s 14 -9.123684 1 C s
178 -5.853965 10 H s 128 4.442776 5 H s
46 -4.266008 2 C pz 111 3.276150 4 C py
15 -2.987957 1 C px 148 -2.806444 7 H s
44 -2.612274 2 C px 16 2.467826 1 C py
Vector 40 Occ=0.000000D+00 E= 1.518324D-01
MO Center= -1.4D-01, -4.8D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.238693 2 C s 14 13.011778 1 C s
138 5.396121 6 H s 148 -5.289812 7 H s
110 -4.799857 4 C px 178 3.939519 10 H s
16 2.597870 1 C py 46 2.223694 2 C pz
158 -2.017488 8 H s 44 1.889725 2 C px
Vector 41 Occ=0.000000D+00 E= 1.593373D-01
MO Center= -1.5D-01, -6.1D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.319307 4 C s 14 -15.907988 1 C s
43 -5.761619 2 C s 15 -5.707832 1 C px
110 -5.592226 4 C px 44 -4.529947 2 C px
111 4.368440 4 C py 17 -3.722442 1 C pz
148 -3.301855 7 H s 138 3.051697 6 H s
Vector 42 Occ=0.000000D+00 E= 1.663922D-01
MO Center= 6.0D-01, -9.9D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.362821 2 C s 109 -17.631764 4 C s
14 -10.070727 1 C s 138 8.462576 6 H s
128 -6.307859 5 H s 111 -6.198039 4 C py
110 -6.027420 4 C px 44 4.529312 2 C px
178 -3.658043 10 H s 80 -3.479925 3 Cl s
Vector 43 Occ=0.000000D+00 E= 1.844155D-01
MO Center= -8.8D-01, -1.0D+00, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.325155 2 C s 109 -22.452522 4 C s
110 7.618618 4 C px 14 -6.489556 1 C s
148 5.874046 7 H s 45 -5.761802 2 C py
46 5.064567 2 C pz 128 5.070018 5 H s
158 -4.345221 8 H s 138 -3.661230 6 H s
Vector 44 Occ=0.000000D+00 E= 1.954568D-01
MO Center= -1.2D+00, -4.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.091744 2 C s 80 -13.930808 3 Cl s
14 -11.291588 1 C s 168 6.772874 9 H s
46 3.883620 2 C pz 158 -3.602192 8 H s
17 3.130757 1 C pz 82 3.052217 3 Cl py
16 2.873330 1 C py 44 -2.698558 2 C px
Vector 45 Occ=0.000000D+00 E= 2.112319D-01
MO Center= -7.6D-01, -6.6D-01, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.638388 2 C s 14 -20.714827 1 C s
44 -9.087412 2 C px 109 -7.867653 4 C s
15 -7.000271 1 C px 80 4.131020 3 Cl s
128 3.465197 5 H s 127 3.106153 5 H s
110 3.010937 4 C px 45 -2.484553 2 C py
Vector 46 Occ=0.000000D+00 E= 2.199563D-01
MO Center= -5.1D-01, -6.1D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.175196 2 C s 14 -28.621326 1 C s
109 -27.518696 4 C s 44 -9.175094 2 C px
45 -8.324577 2 C py 46 7.836457 2 C pz
15 -6.678182 1 C px 178 5.911358 10 H s
110 4.543735 4 C px 111 -3.723767 4 C py
Vector 47 Occ=0.000000D+00 E= 2.398049D-01
MO Center= -5.1D-01, -2.3D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.302846 3 Cl s 43 -13.762342 2 C s
109 -11.355584 4 C s 14 11.098667 1 C s
45 -7.044422 2 C py 44 5.470652 2 C px
46 -3.880834 2 C pz 111 -3.837867 4 C py
167 -3.336795 9 H s 82 -3.177004 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.469726D-01
MO Center= -5.9D-02, -7.6D-01, -4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.872234 4 C px 109 -5.407087 4 C s
14 5.137595 1 C s 138 -4.028352 6 H s
105 3.749871 4 C s 137 -3.726241 6 H s
80 3.694474 3 Cl s 45 -3.229841 2 C py
16 -2.974129 1 C py 147 2.736649 7 H s
Vector 49 Occ=0.000000D+00 E= 2.692363D-01
MO Center= 1.3D-01, -5.6D-01, -4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.887625 2 C s 14 -13.738206 1 C s
109 -7.379302 4 C s 80 -6.722902 3 Cl s
177 -4.722503 10 H s 44 4.476075 2 C px
110 -3.964152 4 C px 178 -3.870231 10 H s
111 -3.623540 4 C py 10 -3.226305 1 C s
Vector 50 Occ=0.000000D+00 E= 2.940597D-01
MO Center= -3.0D-01, -5.5D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.160770 1 C s 43 -7.840609 2 C s
109 -6.113258 4 C s 39 -5.143517 2 C s
15 4.377647 1 C px 45 -4.127649 2 C py
44 4.104490 2 C px 105 3.839684 4 C s
110 2.679408 4 C px 10 2.631881 1 C s
Vector 51 Occ=0.000000D+00 E= 3.219194D-01
MO Center= -6.7D-01, -7.5D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.145625 2 C s 14 -28.555879 1 C s
109 -16.609660 4 C s 10 -8.284860 1 C s
39 6.273407 2 C s 110 5.504087 4 C px
44 -4.675849 2 C px 127 4.396390 5 H s
147 3.423228 7 H s 148 3.289879 7 H s
Vector 52 Occ=0.000000D+00 E= 3.345160D-01
MO Center= -7.1D-01, -3.0D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.583523 2 C s 109 -22.216901 4 C s
80 -15.587755 3 Cl s 177 -6.036955 10 H s
157 -5.654750 8 H s 14 5.237713 1 C s
46 5.070549 2 C pz 111 -4.739215 4 C py
167 -3.713534 9 H s 105 -3.693884 4 C s
Vector 53 Occ=0.000000D+00 E= 4.151580D-01
MO Center= -1.8D-01, -4.2D-01, -8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.592772 4 C s 10 -4.248475 1 C s
101 -3.060135 4 C s 167 2.145204 9 H s
168 1.948700 9 H s 109 -1.795201 4 C s
107 1.755245 4 C py 119 -1.755735 4 C dxx
15 1.569461 1 C px 122 -1.563012 4 C dyy
Vector 54 Occ=0.000000D+00 E= 4.242996D-01
MO Center= -3.2D-01, 2.1D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.640457 2 C s 14 -11.337757 1 C s
10 -5.055325 1 C s 109 -4.351819 4 C s
39 -3.537492 2 C s 44 -3.500100 2 C px
80 -3.268328 3 Cl s 6 1.985924 1 C s
157 1.959036 8 H s 64 1.873323 3 Cl s
Vector 55 Occ=0.000000D+00 E= 4.356038D-01
MO Center= 2.0D-01, 5.0D-02, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.709219 4 C s 43 -10.250778 2 C s
64 -3.744856 3 Cl s 111 3.635687 4 C py
44 -3.149580 2 C px 39 2.631434 2 C s
137 -2.364664 6 H s 138 -2.328625 6 H s
147 -2.330963 7 H s 45 2.140770 2 C py
Vector 56 Occ=0.000000D+00 E= 4.385765D-01
MO Center= -4.0D-01, -6.8D-04, -2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.100077 2 C s 109 -13.497675 4 C s
14 -8.863553 1 C s 10 -5.741318 1 C s
46 5.446889 2 C pz 45 -4.431513 2 C py
80 -4.453500 3 Cl s 44 -4.381596 2 C px
110 3.804873 4 C px 105 -3.723691 4 C s
Vector 57 Occ=0.000000D+00 E= 4.656020D-01
MO Center= -6.0D-02, -2.1D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.373634 1 C s 10 4.552992 1 C s
39 -4.065776 2 C s 128 3.367216 5 H s
43 -3.224211 2 C s 105 2.758500 4 C s
110 2.570259 4 C px 147 -2.455151 7 H s
138 -2.229682 6 H s 46 -2.202761 2 C pz
Vector 58 Occ=0.000000D+00 E= 4.732946D-01
MO Center= -9.1D-02, -2.1D-01, 8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.048877 2 C s 105 -5.564425 4 C s
80 -2.830175 3 Cl s 158 -2.470719 8 H s
17 2.452387 1 C pz 101 1.959454 4 C s
157 -1.948504 8 H s 64 -1.687237 3 Cl s
128 -1.394532 5 H s 42 1.365083 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.890375D-01
MO Center= 7.4D-02, 5.7D-01, 9.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.923482 4 C s 43 -7.332312 2 C s
10 5.881060 1 C s 39 -4.575922 2 C s
45 2.169467 2 C py 78 -1.657578 3 Cl py
44 -1.577959 2 C px 6 -1.565410 1 C s
80 1.320254 3 Cl s 127 -1.309534 5 H s
Vector 60 Occ=0.000000D+00 E= 5.028615D-01
MO Center= 1.5D-01, 2.0D-01, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.987187 1 C s 39 -7.781561 2 C s
43 4.780655 2 C s 14 -3.459982 1 C s
46 2.701550 2 C pz 6 -2.540830 1 C s
138 -2.551607 6 H s 110 2.295679 4 C px
35 2.120519 2 C s 137 -2.004730 6 H s
Vector 61 Occ=0.000000D+00 E= 5.121524D-01
MO Center= -9.2D-02, -1.9D-01, 5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.192669 2 C s 39 -9.667977 2 C s
109 -8.245112 4 C s 46 6.239872 2 C pz
80 -4.755575 3 Cl s 10 3.015733 1 C s
105 2.966363 4 C s 35 2.723926 2 C s
17 -2.338987 1 C pz 178 2.182525 10 H s
Vector 62 Occ=0.000000D+00 E= 5.252951D-01
MO Center= -2.6D-01, -1.2D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.458982 1 C s 14 -6.213511 1 C s
43 5.057988 2 C s 39 -4.255323 2 C s
105 3.479920 4 C s 138 3.340393 6 H s
110 -3.115878 4 C px 46 -2.369281 2 C pz
178 -1.894336 10 H s 40 1.840406 2 C px
Vector 63 Occ=0.000000D+00 E= 5.321918D-01
MO Center= 4.2D-01, -1.5D-01, 3.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.085254 1 C s 43 -6.571586 2 C s
44 4.897481 2 C px 10 -4.289145 1 C s
80 3.074871 3 Cl s 46 -2.955285 2 C pz
178 -2.836812 10 H s 39 -2.653838 2 C s
128 -2.416095 5 H s 109 2.148705 4 C s
Vector 64 Occ=0.000000D+00 E= 5.417596D-01
MO Center= 4.8D-01, -8.6D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.318569 2 C s 105 -9.181466 4 C s
14 -7.116248 1 C s 80 -6.489516 3 Cl s
109 5.244039 4 C s 39 3.694790 2 C s
101 3.263950 4 C s 64 2.503592 3 Cl s
177 -2.487334 10 H s 45 2.473442 2 C py
Vector 65 Occ=0.000000D+00 E= 5.548805D-01
MO Center= -4.0D-02, -2.5D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.347381 2 C s 14 4.230468 1 C s
10 -2.983759 1 C s 105 2.997248 4 C s
80 -2.722972 3 Cl s 177 -2.645814 10 H s
158 -2.590128 8 H s 35 -2.101165 2 C s
137 -1.846194 6 H s 148 1.734508 7 H s
Vector 66 Occ=0.000000D+00 E= 5.725085D-01
MO Center= -2.0D-01, -1.1D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.952547 2 C s 14 -11.635031 1 C s
109 -9.144554 4 C s 10 -6.660486 1 C s
105 -4.223790 4 C s 15 -3.476697 1 C px
80 -3.121656 3 Cl s 46 3.031383 2 C pz
44 -2.852673 2 C px 45 -2.702714 2 C py
Vector 67 Occ=0.000000D+00 E= 5.769541D-01
MO Center= -1.9D-01, -6.7D-01, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.875271 1 C s 43 -10.694332 2 C s
10 5.414273 1 C s 109 5.181116 4 C s
64 4.737595 3 Cl s 44 4.663039 2 C px
80 -4.556840 3 Cl s 105 4.372383 4 C s
15 3.094379 1 C px 127 -2.852507 5 H s
Vector 68 Occ=0.000000D+00 E= 5.864935D-01
MO Center= -5.9D-01, -7.0D-01, -7.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.438722 2 C s 105 -6.231312 4 C s
43 3.485363 2 C s 177 -3.082895 10 H s
64 -2.883941 3 Cl s 35 -2.618135 2 C s
167 -2.357670 9 H s 168 1.870854 9 H s
109 -1.814704 4 C s 128 -1.788073 5 H s
Vector 69 Occ=0.000000D+00 E= 5.907703D-01
MO Center= -1.4D+00, 3.2D-02, -5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.445255 1 C s 14 3.946070 1 C s
44 3.573442 2 C px 147 -3.227777 7 H s
6 -3.075239 1 C s 11 -2.883357 1 C px
15 2.544671 1 C px 40 -2.163504 2 C px
24 -2.134711 1 C dxx 80 -2.087176 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.083809D-01
MO Center= -8.2D-01, -8.4D-01, 3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.626290 2 C s 39 -4.483646 2 C s
14 -4.028318 1 C s 109 -3.932465 4 C s
10 -3.866381 1 C s 157 3.458147 8 H s
13 -3.294442 1 C pz 158 -2.450689 8 H s
105 2.406642 4 C s 128 1.911247 5 H s
Vector 71 Occ=0.000000D+00 E= 6.097982D-01
MO Center= -6.5D-01, -3.5D-01, -3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.631712 2 C s 43 -3.605082 2 C s
105 3.071519 4 C s 10 -2.668708 1 C s
109 2.431081 4 C s 12 2.357192 1 C py
177 -2.169648 10 H s 147 -2.060014 7 H s
167 1.941415 9 H s 14 1.865470 1 C s
Vector 72 Occ=0.000000D+00 E= 6.155532D-01
MO Center= -8.3D-02, -6.1D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.249458 2 C s 43 7.942212 2 C s
10 -7.471022 1 C s 14 -4.946615 1 C s
177 -3.405208 10 H s 105 -3.331634 4 C s
80 -3.233724 3 Cl s 35 -2.922909 2 C s
106 -2.528092 4 C px 137 2.164512 6 H s
Vector 73 Occ=0.000000D+00 E= 6.317488D-01
MO Center= -3.2D-03, -8.9D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.853974 2 C s 109 -14.312927 4 C s
39 10.149950 2 C s 14 -8.612656 1 C s
64 -7.080550 3 Cl s 10 -4.485134 1 C s
177 -4.228002 10 H s 105 -3.727537 4 C s
11 -2.613674 1 C px 45 -2.610299 2 C py
Vector 74 Occ=0.000000D+00 E= 6.523070D-01
MO Center= -1.0D-03, -1.4D+00, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.283862 2 C s 14 -13.878741 1 C s
10 -8.226216 1 C s 80 -5.117355 3 Cl s
109 -4.896234 4 C s 39 4.353652 2 C s
127 4.339970 5 H s 110 4.258986 4 C px
44 -4.048227 2 C px 137 -3.576548 6 H s
Vector 75 Occ=0.000000D+00 E= 6.826209D-01
MO Center= -9.4D-02, -4.5D-01, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.553985 4 C s 43 -9.513630 2 C s
64 6.701701 3 Cl s 105 -6.225528 4 C s
45 5.162140 2 C py 39 4.693847 2 C s
14 -3.994973 1 C s 110 -3.788398 4 C px
80 -3.726794 3 Cl s 41 -3.503438 2 C py
Vector 76 Occ=0.000000D+00 E= 6.886095D-01
MO Center= 1.6D-02, -4.4D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.272087 2 C s 10 9.902676 1 C s
105 -8.706893 4 C s 80 -7.325511 3 Cl s
39 5.051510 2 C s 40 4.562163 2 C px
107 -3.857260 4 C py 157 -3.699187 8 H s
109 -3.607035 4 C s 177 -3.144431 10 H s
Vector 77 Occ=0.000000D+00 E= 7.230886D-01
MO Center= -9.3D-01, -2.3D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.750883 1 C s 43 -11.778636 2 C s
39 8.069832 2 C s 10 -5.335837 1 C s
80 -4.721766 3 Cl s 44 4.566748 2 C px
15 4.076523 1 C px 109 3.843453 4 C s
11 -3.437133 1 C px 157 -3.450906 8 H s
Vector 78 Occ=0.000000D+00 E= 7.369220D-01
MO Center= -2.0D-01, -2.7D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.672897 2 C s 39 -18.253694 2 C s
109 -14.580125 4 C s 80 -7.557150 3 Cl s
105 6.932575 4 C s 35 5.591563 2 C s
10 5.225263 1 C s 14 -4.859431 1 C s
58 3.379650 2 C dzz 111 -3.382862 4 C py
Vector 79 Occ=0.000000D+00 E= 7.989983D-01
MO Center= -3.6D-01, 8.7D-02, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.998310 1 C s 43 -7.929267 2 C s
10 -6.638967 1 C s 39 6.273902 2 C s
80 2.658162 3 Cl s 11 -2.365347 1 C px
40 -2.298790 2 C px 15 2.094019 1 C px
12 -1.786983 1 C py 45 -1.732057 2 C py
Vector 80 Occ=0.000000D+00 E= 8.064659D-01
MO Center= 1.7D-01, -2.3D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.921990 2 C s 39 -7.114782 2 C s
14 -5.121853 1 C s 109 -4.825207 4 C s
105 3.514552 4 C s 64 2.407124 3 Cl s
80 -2.321403 3 Cl s 106 2.295968 4 C px
35 1.888764 2 C s 107 1.742026 4 C py
Vector 81 Occ=0.000000D+00 E= 8.583255D-01
MO Center= -4.5D-01, -5.5D-01, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.321341 2 C s 109 -3.648878 4 C s
14 -1.671170 1 C s 42 -1.523823 2 C pz
39 -1.462080 2 C s 41 1.382804 2 C py
13 1.218922 1 C pz 136 -1.203928 6 H s
40 -1.168534 2 C px 106 1.166061 4 C px
Vector 82 Occ=0.000000D+00 E= 8.832967D-01
MO Center= 2.7D-01, 6.1D-02, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.655285 3 Cl s 43 5.378401 2 C s
39 -5.218953 2 C s 80 -3.268740 3 Cl s
63 -2.840999 3 Cl s 105 -2.446374 4 C s
90 -1.792194 3 Cl dxx 78 -1.717130 3 Cl py
95 -1.523874 3 Cl dzz 35 1.335264 2 C s
Vector 83 Occ=0.000000D+00 E= 9.165733D-01
MO Center= -1.0D+00, -4.0D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.638767 2 C s 64 -2.438893 3 Cl s
109 -2.091714 4 C s 43 1.973497 2 C s
10 -1.516130 1 C s 41 1.353630 2 C py
40 -1.016763 2 C px 42 -0.902705 2 C pz
46 0.904090 2 C pz 63 0.894506 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.241149D-01
MO Center= 2.0D-01, -1.4D+00, -7.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.632217 2 C s 10 -5.050108 1 C s
43 3.778094 2 C s 106 3.142162 4 C px
64 -3.109317 3 Cl s 40 -2.985553 2 C px
109 -2.526074 4 C s 35 -2.402423 2 C s
105 -2.322841 4 C s 11 -1.647363 1 C px
Vector 85 Occ=0.000000D+00 E= 9.798436D-01
MO Center= -1.3D-01, -9.4D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.375937 1 C s 109 3.136327 4 C s
14 -2.305750 1 C s 64 -2.288470 3 Cl s
39 -2.108263 2 C s 40 1.856901 2 C px
11 1.725049 1 C px 105 -1.684770 4 C s
41 1.307211 2 C py 27 -1.272874 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.010741D+00
MO Center= -3.9D-01, -5.5D-01, -4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.321659 1 C s 39 -3.136761 2 C s
6 -2.396744 1 C s 42 2.178519 2 C pz
40 -2.150328 2 C px 64 -1.498867 3 Cl s
177 1.497302 10 H s 29 -1.458999 1 C dzz
176 1.390479 10 H s 27 -1.320193 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.036657D+00
MO Center= 5.2D-02, -1.2D+00, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.029617 4 C s 43 -2.991120 2 C s
39 -2.951656 2 C s 41 2.351008 2 C py
109 1.993300 4 C s 10 1.603638 1 C s
46 -1.579841 2 C pz 80 1.515204 3 Cl s
42 -1.444803 2 C pz 107 1.217345 4 C py
Vector 88 Occ=0.000000D+00 E= 1.064366D+00
MO Center= -4.4D-01, -3.6D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.642556 2 C s 64 -5.801053 3 Cl s
105 -5.329743 4 C s 42 2.619254 2 C pz
14 -2.342664 1 C s 106 2.099786 4 C px
63 1.921130 3 Cl s 35 -1.862574 2 C s
107 -1.434347 4 C py 78 1.417512 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.090891D+00
MO Center= -3.9D-01, -8.0D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.284756 4 C s 43 3.189322 2 C s
64 2.284952 3 Cl s 14 -2.097761 1 C s
42 -2.106590 2 C pz 41 -1.774064 2 C py
39 -1.742198 2 C s 110 -1.651229 4 C px
176 -1.361001 10 H s 128 -1.288577 5 H s
Vector 90 Occ=0.000000D+00 E= 1.112476D+00
MO Center= -5.2D-01, -6.8D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.710596 2 C s 109 -4.579638 4 C s
39 -3.227780 2 C s 64 3.235452 3 Cl s
46 2.428889 2 C pz 80 -2.323298 3 Cl s
12 -1.770027 1 C py 10 -1.724551 1 C s
35 1.600409 2 C s 146 1.606451 7 H s
Vector 91 Occ=0.000000D+00 E= 1.151385D+00
MO Center= -5.2D-01, -5.9D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.717931 2 C pz 13 -3.956642 1 C pz
105 -3.180571 4 C s 39 3.016989 2 C s
43 -1.856821 2 C s 10 -1.839328 1 C s
176 1.838325 10 H s 123 -1.465218 4 C dyz
41 -1.392723 2 C py 158 -1.312481 8 H s
Vector 92 Occ=0.000000D+00 E= 1.177387D+00
MO Center= -6.6D-01, -4.0D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.065775 2 C s 39 6.358217 2 C s
105 -5.559482 4 C s 10 -4.771896 1 C s
14 -4.284346 1 C s 109 -3.461701 4 C s
64 -3.181869 3 Cl s 80 -2.537291 3 Cl s
27 2.315805 1 C dyy 6 2.244460 1 C s
Vector 93 Occ=0.000000D+00 E= 1.189294D+00
MO Center= -7.4D-01, -3.5D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.648428 2 C s 43 4.235458 2 C s
41 -3.830958 2 C py 10 -3.683463 1 C s
14 -3.483292 1 C s 64 -3.296271 3 Cl s
105 -2.785744 4 C s 12 2.244088 1 C py
44 -2.084654 2 C px 35 -1.834666 2 C s
Vector 94 Occ=0.000000D+00 E= 1.224463D+00
MO Center= -5.9D-01, -6.7D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.467295 1 C s 105 -2.889265 4 C s
6 -2.044163 1 C s 41 -1.930644 2 C py
42 -1.901134 2 C pz 29 -1.748025 1 C dzz
12 1.704644 1 C py 64 1.615862 3 Cl s
27 -1.526952 1 C dyy 156 1.431685 8 H s
Vector 95 Occ=0.000000D+00 E= 1.241394D+00
MO Center= -2.6D-01, -7.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -9.143295 4 C s 43 8.586704 2 C s
101 4.748947 4 C s 119 3.557552 4 C dxx
109 -3.233375 4 C s 124 3.145725 4 C dzz
10 3.124314 1 C s 14 -2.536684 1 C s
122 2.461508 4 C dyy 64 -2.443864 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.278911D+00
MO Center= -2.7D-01, -1.0D+00, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.939974 2 C s 105 -8.322022 4 C s
39 7.438547 2 C s 14 -7.026500 1 C s
10 -5.883542 1 C s 107 -4.188167 4 C py
109 -2.997782 4 C s 11 -2.506739 1 C px
41 -2.212604 2 C py 80 -2.159117 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.307034D+00
MO Center= -4.9D-01, -7.5D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.017330 2 C s 109 -10.669993 4 C s
10 -9.616555 1 C s 105 7.633598 4 C s
39 -6.935166 2 C s 14 -5.204514 1 C s
40 -3.856146 2 C px 11 -3.432263 1 C px
41 3.234083 2 C py 45 -2.992238 2 C py
Vector 98 Occ=0.000000D+00 E= 1.316776D+00
MO Center= -3.4D-01, -6.9D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.931236 2 C s 14 -5.466139 1 C s
105 -3.732182 4 C s 41 -3.455285 2 C py
80 -2.510060 3 Cl s 10 -2.462564 1 C s
64 2.409207 3 Cl s 110 2.299554 4 C px
11 -2.115065 1 C px 40 -1.889185 2 C px
Vector 99 Occ=0.000000D+00 E= 1.322219D+00
MO Center= -5.3D-01, -5.0D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.037507 2 C s 39 5.000106 2 C s
10 -3.621388 1 C s 109 -2.724218 4 C s
177 -2.153685 10 H s 64 -2.044675 3 Cl s
178 -1.756780 10 H s 14 -1.670084 1 C s
105 -1.619282 4 C s 28 1.566480 1 C dyz
Vector 100 Occ=0.000000D+00 E= 1.347946D+00
MO Center= -6.7D-01, -5.6D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.924952 2 C s 43 -5.567269 2 C s
40 -4.265336 2 C px 14 2.851170 1 C s
109 2.525060 4 C s 58 -2.505401 2 C dzz
6 -2.444136 1 C s 35 -2.300217 2 C s
44 2.082908 2 C px 24 -2.060574 1 C dxx
Vector 101 Occ=0.000000D+00 E= 1.378158D+00
MO Center= -6.8D-01, -5.1D-01, -5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.870812 2 C s 39 -4.050087 2 C s
10 -3.288353 1 C s 24 2.628085 1 C dxx
6 2.560573 1 C s 119 2.394082 4 C dxx
136 -2.302705 6 H s 27 2.271587 1 C dyy
44 -2.046082 2 C px 11 1.933407 1 C px
Vector 102 Occ=0.000000D+00 E= 1.399974D+00
MO Center= -8.4D-01, -5.9D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.313917 2 C s 39 -4.219171 2 C s
10 -3.856195 1 C s 119 2.758078 4 C dxx
80 -2.588204 3 Cl s 6 2.499948 1 C s
27 2.291915 1 C dyy 101 2.269970 4 C s
146 -2.004772 7 H s 136 -1.747567 6 H s
Vector 103 Occ=0.000000D+00 E= 1.418242D+00
MO Center= -2.5D-01, -5.3D-01, -7.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.835252 2 C s 57 2.808311 2 C dyz
14 -2.071577 1 C s 177 -1.682321 10 H s
122 1.465949 4 C dyy 105 -1.441805 4 C s
64 1.420939 3 Cl s 55 -1.403577 2 C dxz
183 1.369253 10 H py 109 -1.250861 4 C s
Vector 104 Occ=0.000000D+00 E= 1.452705D+00
MO Center= -9.0D-02, -8.4D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.741577 2 C s 43 -4.965881 2 C s
40 -4.219866 2 C px 14 3.638565 1 C s
56 -2.849603 2 C dyy 44 2.708456 2 C px
35 -2.417986 2 C s 122 2.378650 4 C dyy
6 -2.366777 1 C s 166 2.231084 9 H s
Vector 105 Occ=0.000000D+00 E= 1.476230D+00
MO Center= -8.1D-01, -5.1D-01, -8.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.784104 2 C s 39 9.951023 2 C s
10 -8.316290 1 C s 14 -4.935613 1 C s
109 -4.427375 4 C s 29 3.467140 1 C dzz
80 -3.159593 3 Cl s 105 -2.935361 4 C s
6 2.879456 1 C s 177 -2.893292 10 H s
Vector 106 Occ=0.000000D+00 E= 1.481864D+00
MO Center= -5.9D-01, -7.1D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.419263 2 C s 43 -6.968689 2 C s
109 4.778539 4 C s 146 -2.999319 7 H s
12 2.956992 1 C py 35 -2.632037 2 C s
10 -2.568013 1 C s 105 -2.294760 4 C s
56 -2.094453 2 C dyy 126 2.030740 5 H s
Vector 107 Occ=0.000000D+00 E= 1.505290D+00
MO Center= 5.3D-02, -1.2D+00, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.490009 1 C s 14 -6.923318 1 C s
43 6.257549 2 C s 105 -5.247223 4 C s
6 -3.332356 1 C s 27 -2.589961 1 C dyy
166 2.521506 9 H s 29 -2.494729 1 C dzz
24 -1.992844 1 C dxx 137 1.861760 6 H s
Vector 108 Occ=0.000000D+00 E= 1.522309D+00
MO Center= -5.5D-01, -4.8D-01, -6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.046350 2 C s 10 5.871664 1 C s
109 -4.877419 4 C s 14 -4.279830 1 C s
39 -4.223054 2 C s 156 4.191504 8 H s
35 3.849920 2 C s 176 -3.805815 10 H s
6 -3.513393 1 C s 58 3.217351 2 C dzz
Vector 109 Occ=0.000000D+00 E= 1.528227D+00
MO Center= -6.6D-01, -6.9D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.650425 1 C s 39 -8.451707 2 C s
166 3.390928 9 H s 6 -3.213950 1 C s
109 3.072166 4 C s 56 2.952623 2 C dyy
126 -2.883000 5 H s 27 -2.708847 1 C dyy
40 2.415513 2 C px 35 2.401576 2 C s
Vector 110 Occ=0.000000D+00 E= 1.570891D+00
MO Center= 3.4D-02, -9.1D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.088637 4 C s 10 4.704102 1 C s
14 4.656556 1 C s 109 -4.350983 4 C s
122 -3.908874 4 C dyy 124 -2.673401 4 C dzz
101 -2.291510 4 C s 166 2.169336 9 H s
6 -2.114505 1 C s 29 -2.036016 1 C dzz
Vector 111 Occ=0.000000D+00 E= 1.602879D+00
MO Center= -8.7D-01, -4.9D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.067049 2 C s 10 -8.943006 1 C s
43 -8.727757 2 C s 109 6.249426 4 C s
105 -3.832448 4 C s 35 -3.664275 2 C s
58 -3.386739 2 C dzz 56 -3.214407 2 C dyy
53 -3.160564 2 C dxx 14 -2.678939 1 C s
Vector 112 Occ=0.000000D+00 E= 1.609407D+00
MO Center= -8.0D-01, -3.7D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.269680 2 C s 105 -5.080387 4 C s
109 -4.452740 4 C s 39 3.953450 2 C s
10 3.700514 1 C s 80 -3.102504 3 Cl s
176 -2.970395 10 H s 177 -2.775947 10 H s
157 -2.439403 8 H s 55 -2.400745 2 C dxz
Vector 113 Occ=0.000000D+00 E= 1.644333D+00
MO Center= -8.0D-01, -3.9D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.783776 2 C s 43 -12.402399 2 C s
14 10.416109 1 C s 105 -5.910445 4 C s
35 -5.462458 2 C s 109 4.812843 4 C s
58 -4.695489 2 C dzz 176 4.414602 10 H s
55 3.330798 2 C dxz 56 -3.289240 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.705767D+00
MO Center= -6.0D-01, -9.0D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.455264 1 C s 6 -5.494778 1 C s
136 -4.545646 6 H s 27 -4.497692 1 C dyy
39 -4.305187 2 C s 109 3.967962 4 C s
119 3.922242 4 C dxx 146 3.861010 7 H s
14 -3.674816 1 C s 64 3.576473 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.785383D+00
MO Center= 7.7D-02, -2.9D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.783552 3 Cl s 14 6.263689 1 C s
126 -4.561029 5 H s 101 3.545065 4 C s
80 -3.425409 3 Cl s 120 3.155796 4 C dxy
122 2.857958 4 C dyy 6 2.685213 1 C s
119 2.691557 4 C dxx 43 -2.661776 2 C s
Vector 116 Occ=0.000000D+00 E= 1.816092D+00
MO Center= 3.6D-01, 4.4D-01, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.248857 3 Cl s 39 -7.057550 2 C s
80 -5.009156 3 Cl s 93 -4.392266 3 Cl dyy
95 -4.373056 3 Cl dzz 90 -4.316459 3 Cl dxx
53 3.247335 2 C dxx 35 3.081399 2 C s
101 -2.902898 4 C s 119 -2.602658 4 C dxx
Vector 117 Occ=0.000000D+00 E= 2.351376D+00
MO Center= 4.0D-01, 8.4D-01, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.876102 1 C s 74 1.845985 3 Cl px
71 -1.662844 3 Cl px 109 -1.419199 4 C s
39 1.390918 2 C s 77 -1.096828 3 Cl px
10 -0.975683 1 C s 75 -0.945521 3 Cl py
44 0.857582 2 C px 72 0.847761 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.367733D+00
MO Center= 5.4D-01, 9.9D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.932686 2 C s 39 -2.365274 2 C s
76 1.683735 3 Cl pz 73 -1.517067 3 Cl pz
109 -1.413201 4 C s 75 -1.227872 3 Cl py
72 1.092072 3 Cl py 79 -1.041017 3 Cl pz
80 -1.019400 3 Cl s 105 0.951541 4 C s
Vector 119 Occ=0.000000D+00 E= 2.449688D+00
MO Center= 4.5D-01, 8.2D-01, 5.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.078048 2 C s 43 2.593561 2 C s
10 -2.039264 1 C s 14 -2.035394 1 C s
105 -1.536249 4 C s 109 -1.074554 4 C s
46 0.963381 2 C pz 85 0.949279 3 Cl dxy
6 0.854285 1 C s 176 -0.706604 10 H s
Vector 120 Occ=0.000000D+00 E= 2.473109D+00
MO Center= 4.9D-01, 8.4D-01, 5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.692645 2 C s 105 -2.144686 4 C s
80 -1.906827 3 Cl s 10 1.359589 1 C s
41 -1.050554 2 C py 109 -1.034742 4 C s
88 0.863521 3 Cl dyz 46 0.846507 2 C pz
74 -0.822156 3 Cl px 14 0.703966 1 C s
Vector 121 Occ=0.000000D+00 E= 2.488697D+00
MO Center= 4.8D-01, 7.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.808569 4 C s 75 -1.434883 3 Cl py
42 -1.368831 2 C pz 76 -1.120552 3 Cl pz
45 1.113096 2 C py 72 1.061271 3 Cl py
86 1.008674 3 Cl dxz 80 -0.984853 3 Cl s
43 -0.894348 2 C s 107 0.893724 4 C py
Vector 122 Occ=0.000000D+00 E= 2.537109D+00
MO Center= 1.1D-01, 6.6D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.818540 2 C s 43 -1.780141 2 C s
10 1.753004 1 C s 40 1.542172 2 C px
156 -1.155769 8 H s 80 1.135852 3 Cl s
86 -1.073448 3 Cl dxz 146 -0.921284 7 H s
85 -0.900933 3 Cl dxy 166 0.886339 9 H s
Vector 123 Occ=0.000000D+00 E= 2.582194D+00
MO Center= 5.0D-01, 6.8D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.309389 2 C s 43 -1.974789 2 C s
64 -1.312051 3 Cl s 105 -1.242403 4 C s
41 -1.207277 2 C py 95 1.095659 3 Cl dzz
14 0.915181 1 C s 109 0.916516 4 C s
136 0.821322 6 H s 89 -0.801681 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.652681D+00
MO Center= -9.9D-01, -1.3D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.823185 2 C s 109 -2.865074 4 C s
14 -2.758914 1 C s 146 -2.607064 7 H s
176 2.476550 10 H s 39 -2.248060 2 C s
156 1.989720 8 H s 13 -1.973910 1 C pz
166 -1.684925 9 H s 42 1.418731 2 C pz
Vector 125 Occ=0.000000D+00 E= 2.723739D+00
MO Center= 1.4D-01, -2.8D-01, 7.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.657220 3 Cl s 109 3.487217 4 C s
43 -3.410736 2 C s 126 2.660921 5 H s
39 -2.355425 2 C s 41 -1.811321 2 C py
136 1.734744 6 H s 101 -1.641962 4 C s
166 -1.607461 9 H s 63 -1.417137 3 Cl s
Vector 126 Occ=0.000000D+00 E= 2.740939D+00
MO Center= -2.6D-02, -2.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.613624 6 H s 64 -2.236315 3 Cl s
166 -2.051179 9 H s 39 1.859302 2 C s
109 1.538924 4 C s 101 -1.420415 4 C s
42 1.334152 2 C pz 126 1.231965 5 H s
119 -1.209267 4 C dxx 43 1.127019 2 C s
Vector 127 Occ=0.000000D+00 E= 2.797272D+00
MO Center= -8.4D-02, -8.6D-01, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.860299 2 C s 64 -2.122307 3 Cl s
126 2.127840 5 H s 109 -2.075672 4 C s
166 1.652500 9 H s 146 -1.552457 7 H s
12 1.407665 1 C py 106 1.177725 4 C px
40 -0.964315 2 C px 176 0.913663 10 H s
Vector 128 Occ=0.000000D+00 E= 2.844789D+00
MO Center= 6.0D-02, -7.1D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.467806 6 H s 146 -2.403430 7 H s
106 -1.905019 4 C px 101 -1.764948 4 C s
176 -1.657153 10 H s 12 1.498548 1 C py
110 1.271496 4 C px 105 1.177842 4 C s
142 -1.179487 6 H px 119 -1.151999 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.879793D+00
MO Center= 1.9D-01, -1.2D+00, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.144464 2 C s 14 2.011193 1 C s
136 2.013062 6 H s 106 -1.804729 4 C px
64 1.778193 3 Cl s 126 -1.706528 5 H s
110 1.383529 4 C px 156 1.300701 8 H s
138 -1.280309 6 H s 43 -0.999183 2 C s
Vector 130 Occ=0.000000D+00 E= 2.956578D+00
MO Center= -5.2D-02, -3.8D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.675053 10 H s 156 -1.811212 8 H s
42 1.550595 2 C pz 184 1.430155 10 H pz
35 -1.344254 2 C s 175 -1.330949 10 H s
126 -1.267364 5 H s 178 -1.247552 10 H s
40 -1.222904 2 C px 46 -1.122204 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.980993D+00
MO Center= -7.1D-01, -8.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.643423 1 C s 43 -6.536285 2 C s
126 3.369644 5 H s 166 2.870482 9 H s
156 2.449021 8 H s 10 -2.422920 1 C s
101 -2.281391 4 C s 109 2.111458 4 C s
146 1.967908 7 H s 6 -1.809340 1 C s
Vector 132 Occ=0.000000D+00 E= 3.031671D+00
MO Center= -3.7D-01, -7.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.994919 1 C s 156 -2.490196 8 H s
43 1.568542 2 C s 166 -1.566117 9 H s
126 1.284021 5 H s 105 -1.180664 4 C s
122 -1.121864 4 C dyy 123 0.910316 4 C dyz
164 0.902611 8 H pz 136 0.893509 6 H s
Vector 133 Occ=0.000000D+00 E= 3.152871D+00
MO Center= -5.6D-01, -6.0D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.649426 7 H s 10 -2.021309 1 C s
105 -1.768085 4 C s 136 1.714283 6 H s
126 1.265072 5 H s 12 -1.224970 1 C py
80 -0.790976 3 Cl s 25 0.731419 1 C dxy
145 -0.703326 7 H s 8 -0.688736 1 C py
Vector 134 Occ=0.000000D+00 E= 3.194363D+00
MO Center= -6.6D-01, -7.1D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.192012 2 C s 109 -1.932483 4 C s
64 -1.798139 3 Cl s 176 1.691629 10 H s
166 -1.544350 9 H s 42 1.443790 2 C pz
156 1.442569 8 H s 80 -1.215913 3 Cl s
13 -1.203742 1 C pz 136 -1.018442 6 H s
Vector 135 Occ=0.000000D+00 E= 3.229594D+00
MO Center= -6.6D-01, -4.5D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.758157 8 H s 109 -1.337322 4 C s
10 -1.155822 1 C s 126 1.076722 5 H s
146 -1.009329 7 H s 166 0.910058 9 H s
176 -0.902489 10 H s 43 0.888643 2 C s
41 0.866943 2 C py 103 0.795707 4 C py
Vector 136 Occ=0.000000D+00 E= 3.247137D+00
MO Center= -2.3D-01, -1.1D+00, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.529640 2 C s 126 2.099723 5 H s
166 1.981311 9 H s 64 -1.914762 3 Cl s
109 -1.413199 4 C s 39 1.262300 2 C s
121 1.216652 4 C dxz 115 -1.061127 4 C dxz
106 0.932715 4 C px 26 -0.896980 1 C dxz
Vector 137 Occ=0.000000D+00 E= 3.286702D+00
MO Center= 2.6D-01, -1.5D+00, -1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.046679 1 C s 109 2.977927 4 C s
43 -2.892488 2 C s 120 -2.092986 4 C dxy
14 1.991497 1 C s 40 1.797900 2 C px
176 -1.460739 10 H s 126 1.300604 5 H s
127 -1.191381 5 H s 39 -1.118395 2 C s
Vector 138 Occ=0.000000D+00 E= 3.342401D+00
MO Center= 1.5D-01, -9.9D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.628413 2 C s 42 -1.818067 2 C pz
109 -1.449906 4 C s 35 1.388751 2 C s
39 -1.338569 2 C s 14 -1.295378 1 C s
176 -1.259968 10 H s 136 1.222694 6 H s
123 1.186047 4 C dyz 126 1.146835 5 H s
Vector 139 Occ=0.000000D+00 E= 3.412329D+00
MO Center= -1.1D-01, -8.6D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.732624 2 C s 10 -2.346221 1 C s
105 2.167724 4 C s 109 -2.175380 4 C s
39 -1.889751 2 C s 35 1.420880 2 C s
156 1.218687 8 H s 53 1.151552 2 C dxx
11 -1.104232 1 C px 64 1.098921 3 Cl s
Vector 140 Occ=0.000000D+00 E= 3.429936D+00
MO Center= 2.5D-02, -9.6D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.827593 4 C s 39 -3.213204 2 C s
6 2.611978 1 C s 146 -1.914654 7 H s
41 1.738931 2 C py 156 -1.730301 8 H s
107 1.660756 4 C py 27 1.588723 1 C dyy
43 -1.583529 2 C s 120 -1.488746 4 C dxy
Vector 141 Occ=0.000000D+00 E= 3.450596D+00
MO Center= -7.8D-01, -2.6D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.082213 2 C s 10 4.776851 1 C s
43 -2.707358 2 C s 11 2.653424 1 C px
57 -2.303730 2 C dyz 109 2.112504 4 C s
40 1.858740 2 C px 6 -1.809332 1 C s
146 1.528466 7 H s 29 -1.493583 1 C dzz
Vector 142 Occ=0.000000D+00 E= 3.473027D+00
MO Center= -5.0D-01, -5.9D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.446719 6 H s 101 -2.168476 4 C s
126 2.092567 5 H s 43 1.999373 2 C s
119 -1.911931 4 C dxx 109 -1.204509 4 C s
146 -1.178871 7 H s 38 -1.148970 2 C pz
41 -1.136587 2 C py 122 -1.092900 4 C dyy
Vector 143 Occ=0.000000D+00 E= 3.526431D+00
MO Center= -1.0D+00, -4.1D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.015984 2 C s 39 -2.675080 2 C s
10 2.657152 1 C s 40 1.684224 2 C px
26 1.599960 1 C dxz 42 -1.398864 2 C pz
11 1.359764 1 C px 41 1.218360 2 C py
177 -1.118721 10 H s 14 -0.942138 1 C s
Vector 144 Occ=0.000000D+00 E= 3.533359D+00
MO Center= -7.5D-01, -5.2D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.951901 2 C px 13 -1.597480 1 C pz
10 1.521084 1 C s 42 1.490705 2 C pz
39 -1.475231 2 C s 43 -1.481759 2 C s
109 1.405714 4 C s 101 -1.353220 4 C s
126 1.319489 5 H s 166 -1.276225 9 H s
Vector 145 Occ=0.000000D+00 E= 3.544591D+00
MO Center= -4.8D-01, -5.2D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.031854 4 C s 105 2.830930 4 C s
176 -2.708951 10 H s 41 2.258578 2 C py
40 -2.155730 2 C px 39 -1.914658 2 C s
107 1.683341 4 C py 38 -1.574042 2 C pz
53 1.534894 2 C dxx 43 1.516938 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586416D+00
MO Center= -4.0D-01, -4.8D-01, -5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.691644 2 C s 39 3.495315 2 C s
14 -2.918330 1 C s 105 -2.015407 4 C s
10 -1.879265 1 C s 6 1.678206 1 C s
55 1.614504 2 C dxz 57 -1.611167 2 C dyz
156 -1.550601 8 H s 146 -1.488762 7 H s
Vector 147 Occ=0.000000D+00 E= 3.629253D+00
MO Center= -1.0D-01, -4.6D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.239354 2 C dxz 54 -1.870703 2 C dxy
176 1.654919 10 H s 14 1.482958 1 C s
6 -1.351924 1 C s 25 -1.166231 1 C dxy
156 1.166233 8 H s 39 -1.046690 2 C s
49 -1.035889 2 C dxz 10 1.017575 1 C s
Vector 148 Occ=0.000000D+00 E= 3.656854D+00
MO Center= -3.1D-01, -5.3D-01, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.295634 2 C s 105 -2.221418 4 C s
54 -2.208201 2 C dxy 107 -2.001588 4 C py
176 -1.755518 10 H s 146 -1.727543 7 H s
166 -1.685818 9 H s 6 1.573702 1 C s
41 -1.495907 2 C py 35 1.482781 2 C s
Vector 149 Occ=0.000000D+00 E= 3.681071D+00
MO Center= -1.1D+00, -3.5D-01, -5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.036228 8 H s 9 -2.898621 1 C pz
13 -2.115760 1 C pz 43 -1.650733 2 C s
164 -1.622025 8 H pz 29 -1.568326 1 C dzz
146 -1.437837 7 H s 26 1.373645 1 C dxz
157 1.342399 8 H s 54 1.246371 2 C dxy
Vector 150 Occ=0.000000D+00 E= 3.693644D+00
MO Center= -8.3D-01, -4.9D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.792736 9 H s 8 2.649670 1 C py
28 -2.192734 1 C dyz 12 2.167308 1 C py
126 2.126574 5 H s 146 -2.122023 7 H s
39 1.417389 2 C s 25 -1.335929 1 C dxy
174 1.208609 9 H pz 120 -1.093508 4 C dxy
Vector 151 Occ=0.000000D+00 E= 3.797337D+00
MO Center= -1.9D-01, -6.5D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.672443 2 C s 14 -3.700558 1 C s
126 -3.424814 5 H s 101 3.068787 4 C s
109 -2.897622 4 C s 120 2.632663 4 C dxy
176 -2.619764 10 H s 58 2.284021 2 C dzz
146 -2.277736 7 H s 39 -2.212671 2 C s
Vector 152 Occ=0.000000D+00 E= 3.817146D+00
MO Center= -1.4D+00, -5.5D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.529095 2 C s 109 -2.337292 4 C s
136 -2.016950 6 H s 39 -1.928745 2 C s
119 1.694803 4 C dxx 14 -1.601278 1 C s
176 -1.533303 10 H s 58 1.372996 2 C dzz
35 1.361880 2 C s 42 -1.128107 2 C pz
Vector 153 Occ=0.000000D+00 E= 3.835920D+00
MO Center= -4.5D-01, -9.8D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.031519 2 C s 136 -3.487814 6 H s
109 -2.706953 4 C s 119 2.620250 4 C dxx
102 2.479983 4 C px 39 -2.346128 2 C s
146 1.776177 7 H s 35 1.407149 2 C s
142 1.315103 6 H px 8 -1.264419 1 C py
Vector 154 Occ=0.000000D+00 E= 3.926897D+00
MO Center= -4.8D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.662856 2 C s 14 -2.385113 1 C s
109 -2.249831 4 C s 39 1.761382 2 C s
10 -1.543926 1 C s 105 -0.964174 4 C s
127 0.697951 5 H s 106 0.693609 4 C px
156 0.673198 8 H s 80 -0.593609 3 Cl s
Vector 155 Occ=0.000000D+00 E= 3.940567D+00
MO Center= -3.9D-01, -1.3D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.788053 1 C s 11 -0.892954 1 C px
105 0.856089 4 C s 146 -0.704514 7 H s
131 0.667642 5 H pz 7 -0.647416 1 C px
26 0.637240 1 C dxz 10 -0.599760 1 C s
55 0.596458 2 C dxz 43 -0.582314 2 C s
Vector 156 Occ=0.000000D+00 E= 3.956422D+00
MO Center= -2.0D-01, -1.4D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.027605 1 C s 43 -1.259611 2 C s
11 -1.141190 1 C px 10 -1.021319 1 C s
57 0.895579 2 C dyz 109 -0.877742 4 C s
176 0.871565 10 H s 40 -0.818589 2 C px
131 -0.739021 5 H pz 7 -0.725154 1 C px
Vector 157 Occ=0.000000D+00 E= 3.977993D+00
MO Center= 1.0D+00, -1.6D+00, -9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.277022 2 C s 109 -2.069152 4 C s
80 -1.909634 3 Cl s 46 1.026037 2 C pz
141 -0.987554 6 H pz 121 -0.869390 4 C dxz
144 0.871140 6 H pz 115 0.862426 4 C dxz
110 0.686966 4 C px 11 -0.615381 1 C px
Vector 158 Occ=0.000000D+00 E= 4.042466D+00
MO Center= -1.3D+00, -6.4D-01, -3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.060655 1 C s 43 -2.660189 2 C s
39 -2.122452 2 C s 105 1.946059 4 C s
35 1.219177 2 C s 64 1.054912 3 Cl s
42 -0.897433 2 C pz 11 -0.887961 1 C px
46 -0.823517 2 C pz 44 0.804953 2 C px
Vector 159 Occ=0.000000D+00 E= 4.063407D+00
MO Center= -7.3D-01, -3.6D-01, -6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.520686 1 C s 146 -1.096401 7 H s
43 -1.066861 2 C s 136 0.977307 6 H s
42 0.930847 2 C pz 54 0.879746 2 C dxy
183 -0.826392 10 H py 176 0.768005 10 H s
120 0.705151 4 C dxy 106 -0.701168 4 C px
Vector 160 Occ=0.000000D+00 E= 4.088341D+00
MO Center= -3.4D-02, -9.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.021851 2 C s 105 -2.268196 4 C s
14 1.912312 1 C s 43 -1.479076 2 C s
41 -1.299233 2 C py 107 -1.259442 4 C py
35 -1.052853 2 C s 176 1.036478 10 H s
140 -0.790088 6 H py 101 0.783692 4 C s
Vector 161 Occ=0.000000D+00 E= 4.116388D+00
MO Center= -5.5D-01, -2.3D-01, -8.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.236093 2 C s 136 -1.522170 6 H s
119 1.236220 4 C dxx 40 1.189295 2 C px
146 0.950343 7 H s 14 -0.893519 1 C s
102 0.879764 4 C px 166 0.879464 9 H s
41 0.856897 2 C py 64 -0.689280 3 Cl s
Vector 162 Occ=0.000000D+00 E= 4.129964D+00
MO Center= -1.7D+00, -2.8D-02, -7.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.303829 1 C pz 43 0.972747 2 C s
39 -0.897037 2 C s 41 0.880442 2 C py
136 -0.837006 6 H s 151 0.825286 7 H pz
154 -0.816161 7 H pz 10 0.771753 1 C s
119 0.768402 4 C dxx 28 0.659771 1 C dyz
Vector 163 Occ=0.000000D+00 E= 4.142943D+00
MO Center= -2.1D-01, -3.6D-01, -7.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.646024 2 C py 14 1.465937 1 C s
10 -1.318520 1 C s 43 -1.258488 2 C s
40 -1.056903 2 C px 105 0.792899 4 C s
182 0.782986 10 H px 179 -0.679151 10 H px
183 -0.659218 10 H py 44 0.638564 2 C px
Vector 164 Occ=0.000000D+00 E= 4.199395D+00
MO Center= -5.4D-01, -8.7D-01, -4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.708271 2 C s 14 -1.474188 1 C s
136 -1.356690 6 H s 10 -1.265116 1 C s
12 1.128524 1 C py 119 1.039204 4 C dxx
40 -0.950414 2 C px 107 -0.944528 4 C py
106 0.830818 4 C px 126 -0.745026 5 H s
Vector 165 Occ=0.000000D+00 E= 4.257584D+00
MO Center= -5.8D-01, -8.2D-01, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.525851 2 C s 105 -3.981207 4 C s
43 3.948364 2 C s 10 -2.114628 1 C s
126 1.795957 5 H s 136 1.565225 6 H s
41 -1.440193 2 C py 35 -1.392721 2 C s
80 -1.396594 3 Cl s 109 -1.246556 4 C s
Vector 166 Occ=0.000000D+00 E= 4.315389D+00
MO Center= -1.3D+00, -7.9D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.545094 1 C s 14 2.595155 1 C s
39 -1.759787 2 C s 64 -1.455552 3 Cl s
105 1.424049 4 C s 136 1.413514 6 H s
156 -1.381402 8 H s 11 1.314445 1 C px
119 -1.284210 4 C dxx 166 -1.225603 9 H s
Vector 167 Occ=0.000000D+00 E= 4.531333D+00
MO Center= -2.9D-01, -8.0D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.682434 1 C s 64 2.564619 3 Cl s
80 -2.154211 3 Cl s 43 1.723193 2 C s
63 1.546129 3 Cl s 105 1.476299 4 C s
126 -1.235996 5 H s 177 -1.088789 10 H s
136 -1.056298 6 H s 93 -1.047087 3 Cl dyy
Vector 168 Occ=0.000000D+00 E= 4.597673D+00
MO Center= 5.0D-01, 8.8D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.033635 3 Cl s 63 6.757289 3 Cl s
90 -4.276979 3 Cl dxx 93 -4.234202 3 Cl dyy
95 -4.239176 3 Cl dzz 43 -4.164545 2 C s
109 3.705109 4 C s 62 -3.653400 3 Cl s
84 -3.176750 3 Cl dxx 87 -3.187010 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.808722D+00
MO Center= -1.4D-01, -1.0D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.563306 2 C px 40 1.325608 2 C px
7 1.291974 1 C px 103 -1.270241 4 C py
109 -1.042678 4 C s 43 1.028251 2 C s
6 0.944968 1 C s 37 -0.944281 2 C py
24 0.899443 1 C dxx 44 -0.880113 2 C px
Vector 170 Occ=0.000000D+00 E= 4.901497D+00
MO Center= 2.9D-01, -1.3D+00, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.017584 2 C s 14 -2.404675 1 C s
109 -1.244596 4 C s 136 1.047675 6 H s
103 -1.012236 4 C py 114 1.003754 4 C dxy
127 0.901055 5 H s 39 -0.871696 2 C s
102 -0.828406 4 C px 101 -0.818307 4 C s
Vector 171 Occ=0.000000D+00 E= 4.942555D+00
MO Center= 3.7D-01, -8.9D-01, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.935269 2 C s 64 1.166829 3 Cl s
102 1.074631 4 C px 101 -1.037338 4 C s
119 -1.001886 4 C dxx 80 -0.994953 3 Cl s
177 -0.969506 10 H s 126 0.934382 5 H s
14 -0.884194 1 C s 109 -0.800336 4 C s
Vector 172 Occ=0.000000D+00 E= 5.016521D+00
MO Center= -1.7D+00, -6.1D-01, -5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.839889 2 C s 9 -1.346017 1 C pz
166 -1.220008 9 H s 22 1.148027 1 C dyz
80 -0.914651 3 Cl s 8 -0.829229 1 C py
156 0.805012 8 H s 20 0.795427 1 C dxz
14 -0.737831 1 C s 161 -0.721878 8 H pz
Vector 173 Occ=0.000000D+00 E= 5.055916D+00
MO Center= -1.6D+00, -2.4D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.557764 2 C s 109 -2.376141 4 C s
8 1.428099 1 C py 146 -1.335804 7 H s
54 1.044494 2 C dxy 150 0.904853 7 H py
19 -0.866541 1 C dxy 14 -0.860112 1 C s
9 -0.778700 1 C pz 156 0.730202 8 H s
Vector 174 Occ=0.000000D+00 E= 8.669926D+00
MO Center= 4.4D-01, -1.3D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.263924 4 C s 105 5.388017 4 C s
43 -4.983625 2 C s 39 4.276831 2 C s
113 -2.889276 4 C dxx 116 -2.893485 4 C dyy
118 -2.872496 4 C dzz 14 2.791030 1 C s
35 2.542751 2 C s 119 -2.154703 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.791414D+00
MO Center= -2.7D-01, -4.5D-01, -4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.128259 2 C s 35 4.789468 2 C s
105 -4.028350 4 C s 6 3.425379 1 C s
43 -3.418830 2 C s 47 -2.666875 2 C dxx
52 -2.647552 2 C dzz 50 -2.609458 2 C dyy
58 -2.538285 2 C dzz 53 -2.524267 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.820206D+00
MO Center= -1.2D+00, -4.0D-01, -4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.809979 1 C s 6 5.498213 1 C s
39 -4.423568 2 C s 21 -2.866346 1 C dyy
23 -2.867764 1 C dzz 18 -2.808165 1 C dxx
105 2.631298 4 C s 27 -2.515118 1 C dyy
29 -2.503539 1 C dzz 24 -2.400418 1 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441178D+01
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.014344 3 Cl s 63 4.800926 3 Cl s
61 -3.153987 3 Cl s 84 -2.578219 3 Cl dxx
87 -2.580980 3 Cl dyy 89 -2.579128 3 Cl dzz
90 -2.003430 3 Cl dxx 93 -1.990537 3 Cl dyy
95 -1.998905 3 Cl dzz 43 -1.589242 2 C s
Vector 178 Occ=0.000000D+00 E= 2.613145D+01
MO Center= 5.6D-01, 1.0D+00, 6.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.780858 3 Cl pz 67 2.756969 3 Cl pz
73 -1.981215 3 Cl pz 69 -1.970462 3 Cl py
66 -1.953418 3 Cl py 72 1.401869 3 Cl py
43 1.363115 2 C s 76 1.083394 3 Cl pz
39 -0.934918 2 C s 109 -0.912289 4 C s
Vector 179 Occ=0.000000D+00 E= 2.616221D+01
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.166129 3 Cl px 65 3.139627 3 Cl px
71 -2.258028 3 Cl px 69 -1.362131 3 Cl py
66 -1.350872 3 Cl py 74 1.236916 3 Cl px
72 0.973384 3 Cl py 77 -0.587723 3 Cl px
75 -0.541182 3 Cl py 109 -0.473805 4 C s
Vector 180 Occ=0.000000D+00 E= 2.725669D+01
MO Center= 5.5D-01, 9.9D-01, 6.2D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.574065 3 Cl py 69 2.569506 3 Cl py
67 2.098126 3 Cl pz 70 2.094210 3 Cl pz
39 1.998673 2 C s 72 -2.002285 3 Cl py
73 -1.635002 3 Cl pz 75 1.460382 3 Cl py
65 1.306739 3 Cl px 68 1.304636 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.460585D+01
MO Center= 4.9D-01, -1.4D+00, -1.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.941209 4 C s 101 5.707844 4 C s
43 -5.061956 2 C s 97 -4.165652 4 C s
39 3.813597 2 C s 14 3.168920 1 C s
118 -2.532909 4 C dzz 116 -2.517438 4 C dyy
113 -2.485483 4 C dxx 124 -2.452490 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.504251D+01
MO Center= -1.3D+00, -3.1D-01, -5.1D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.687748 1 C s 6 5.490556 1 C s
39 4.177651 2 C s 2 -4.141411 1 C s
43 -3.351514 2 C s 24 -2.554260 1 C dxx
18 -2.540581 1 C dxx 21 -2.506644 1 C dyy
23 -2.512344 1 C dzz 27 -2.442644 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533153D+01
MO Center= -2.0D-01, -4.5D-01, -4.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.484149 2 C s 10 -5.679808 1 C s
105 -4.794186 4 C s 35 3.980272 2 C s
31 -3.880749 2 C s 58 -2.978676 2 C dzz
53 -2.912072 2 C dxx 56 -2.895893 2 C dyy
52 -2.391344 2 C dzz 50 -2.367110 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214133D+02
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978672 3 Cl s 61 -1.764300 3 Cl s
59 -1.555371 3 Cl s 64 1.152161 3 Cl s
63 1.090260 3 Cl s 62 0.779018 3 Cl s
84 -0.618940 3 Cl dxx 87 -0.619544 3 Cl dyy
89 -0.619105 3 Cl dzz 90 -0.454842 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026525D+02
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653967 3 Cl s 59 0.411444 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061815D+01
MO Center= -3.5D-02, -2.9D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566567 2 C s 31 0.453196 2 C s
39 0.069825 2 C s 43 -0.026257 2 C s
35 0.025384 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056089D+01
MO Center= 5.7D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452745 4 C s
105 0.055341 4 C s 101 0.033712 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054839D+01
MO Center= -1.6D+00, -3.0D-01, -5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566365 1 C s 2 0.453560 1 C s
10 0.055255 1 C s 6 0.030441 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795093D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615774 3 Cl s 61 0.498225 3 Cl s
60 -0.327482 3 Cl s 59 -0.121961 3 Cl s
64 0.025576 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518769D+00
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.836087 3 Cl pz 66 0.796710 3 Cl py
65 0.446185 3 Cl px 70 0.226638 3 Cl pz
69 0.215972 3 Cl py 68 0.120949 3 Cl px
73 0.031257 3 Cl pz 72 0.030020 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513569D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.023975 3 Cl px 67 -0.682791 3 Cl pz
68 0.277455 3 Cl px 70 -0.185006 3 Cl pz
66 0.143170 3 Cl py 69 0.038794 3 Cl py
71 0.036921 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.513396D+00
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.937358 3 Cl py 67 -0.607494 3 Cl pz
65 -0.536125 3 Cl px 69 0.253984 3 Cl py
70 -0.164600 3 Cl pz 68 -0.145264 3 Cl px
72 0.034018 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.570508D-01
MO Center= 9.5D-02, 1.8D-01, -3.5D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437921 3 Cl s 35 0.320051 2 C s
62 -0.256494 3 Cl s 6 0.157205 1 C s
64 0.148902 3 Cl s 61 -0.133662 3 Cl s
101 0.122787 4 C s 31 -0.109598 2 C s
80 0.087053 3 Cl s 105 0.075188 4 C s
Vector 10 Occ=1.000000D+00 E=-8.485303D-01
MO Center= -2.4D-01, 1.4D-01, 3.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.476872 3 Cl s 62 -0.278549 3 Cl s
6 -0.273434 1 C s 64 0.193494 3 Cl s
35 -0.178561 2 C s 61 -0.145266 3 Cl s
101 -0.127843 4 C s 43 0.102018 2 C s
2 0.097600 1 C s 10 -0.091866 1 C s
Vector 11 Occ=1.000000D+00 E=-7.726193D-01
MO Center= -3.7D-01, -8.0D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.317577 4 C s 6 0.301617 1 C s
105 -0.163143 4 C s 35 -0.131472 2 C s
97 0.117498 4 C s 63 0.113042 3 Cl s
10 0.108503 1 C s 2 -0.105699 1 C s
36 -0.096616 2 C px 37 0.077257 2 C py
Vector 12 Occ=1.000000D+00 E=-6.614851D-01
MO Center= 2.9D-02, -7.3D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301826 2 C s 101 -0.239567 4 C s
63 -0.147657 3 Cl s 6 -0.127772 1 C s
105 -0.126198 4 C s 176 0.116770 10 H s
39 0.111303 2 C s 175 0.107033 10 H s
126 -0.102460 5 H s 31 -0.095493 2 C s
Vector 13 Occ=1.000000D+00 E=-5.485171D-01
MO Center= -1.3D-01, -6.5D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.170623 4 C px 136 0.169436 6 H s
43 0.156272 2 C s 38 -0.140434 2 C pz
98 0.124627 4 C px 146 0.121899 7 H s
135 0.114582 6 H s 7 -0.104354 1 C px
37 0.104008 2 C py 9 -0.102478 1 C pz
Vector 14 Occ=1.000000D+00 E=-5.229371D-01
MO Center= -5.5D-01, -3.8D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.161492 1 C pz 75 -0.160351 3 Cl py
38 0.147572 2 C pz 64 -0.147361 3 Cl s
166 -0.134348 9 H s 8 0.117845 1 C py
5 0.110345 1 C pz 42 0.109969 2 C pz
156 0.107601 8 H s 66 0.104422 3 Cl py
Vector 15 Occ=1.000000D+00 E=-5.086764D-01
MO Center= -4.1D-01, -9.1D-01, -2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.183966 4 C py 126 -0.177907 5 H s
8 -0.145816 1 C py 36 0.144213 2 C px
37 -0.135125 2 C py 99 0.131754 4 C py
125 -0.122916 5 H s 166 0.118028 9 H s
7 -0.114256 1 C px 74 0.111356 3 Cl px
Vector 16 Occ=1.000000D+00 E=-4.490197D-01
MO Center= -7.2D-01, -4.3D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.183507 8 H s 9 0.178800 1 C pz
43 0.156586 2 C s 13 0.136387 1 C pz
155 0.136517 8 H s 36 0.129509 2 C px
76 -0.129960 3 Cl pz 176 0.124622 10 H s
5 0.123468 1 C pz 7 -0.123642 1 C px
Vector 17 Occ=1.000000D+00 E=-4.407013D-01
MO Center= -5.8D-01, -5.2D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.186379 7 H s 8 0.180629 1 C py
102 -0.172755 4 C px 136 -0.152866 6 H s
36 0.150335 2 C px 7 -0.142202 1 C px
12 0.142231 1 C py 145 0.138932 7 H s
106 -0.126531 4 C px 4 0.123200 1 C py
Vector 18 Occ=1.000000D+00 E=-4.274581D-01
MO Center= -2.3D-01, 8.4D-02, -2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.269020 3 Cl py 76 0.241043 3 Cl pz
66 -0.171814 3 Cl py 67 -0.153965 3 Cl pz
64 0.148568 3 Cl s 166 -0.147277 9 H s
38 -0.131862 2 C pz 37 -0.129976 2 C py
78 0.130574 3 Cl py 72 0.126977 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.591876D-01
MO Center= 4.5D-01, 8.1D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.444220 3 Cl px 77 0.311395 3 Cl px
65 -0.272834 3 Cl px 75 -0.269806 3 Cl py
71 0.207376 3 Cl px 78 -0.193284 3 Cl py
66 0.165319 3 Cl py 76 0.133136 3 Cl pz
72 -0.125368 3 Cl py 43 -0.106408 2 C s
Vector 20 Occ=1.000000D+00 E=-3.561174D-01
MO Center= 4.6D-01, 8.2D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.388553 3 Cl pz 79 0.274724 3 Cl pz
74 -0.267486 3 Cl px 75 -0.246781 3 Cl py
67 -0.238214 3 Cl pz 77 -0.185519 3 Cl px
73 0.181292 3 Cl pz 65 0.164329 3 Cl px
78 -0.164123 3 Cl py 66 0.151168 3 Cl py
Vector 21 Occ=0.000000D+00 E=-5.206577D-02
MO Center= 5.2D-01, -1.4D+00, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.446716 2 C s 80 -0.989512 3 Cl s
109 -0.582007 4 C s 46 0.499486 2 C pz
108 0.400838 4 C pz 14 -0.391225 1 C s
112 0.378421 4 C pz 105 -0.346696 4 C s
82 0.279154 3 Cl py 104 0.227374 4 C pz
Vector 22 Occ=0.000000D+00 E=-2.246248D-03
MO Center= -1.0D+00, -1.1D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.928252 1 C s 43 -3.834119 2 C s
109 2.379004 4 C s 168 -1.374914 9 H s
178 -1.277855 10 H s 44 1.113604 2 C px
128 -1.015718 5 H s 46 -0.951953 2 C pz
80 0.906172 3 Cl s 148 -0.879274 7 H s
Vector 23 Occ=0.000000D+00 E= 1.722209D-02
MO Center= -4.6D-01, -9.5D-01, -9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.436747 2 C s 14 -4.317840 1 C s
178 -3.125253 10 H s 128 2.246586 5 H s
109 -1.678600 4 C s 158 1.178419 8 H s
15 -0.939790 1 C px 46 -0.796078 2 C pz
168 0.697927 9 H s 44 -0.664498 2 C px
Vector 24 Occ=0.000000D+00 E= 1.931267D-02
MO Center= 1.1D-01, -1.1D+00, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.348660 1 C s 138 2.773193 6 H s
148 -2.214423 7 H s 43 -2.195163 2 C s
109 -1.453453 4 C s 110 -1.223677 4 C px
168 -1.140594 9 H s 128 0.690619 5 H s
44 0.679908 2 C px 16 0.654989 1 C py
Vector 25 Occ=0.000000D+00 E= 3.133887D-02
MO Center= -1.5D+00, -8.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.021910 9 H s 158 -2.684595 8 H s
138 -2.048881 6 H s 148 -1.905968 7 H s
128 1.673092 5 H s 110 1.185308 4 C px
178 1.184534 10 H s 44 -0.910183 2 C px
17 0.868259 1 C pz 14 0.796046 1 C s
Vector 26 Occ=0.000000D+00 E= 4.128971D-02
MO Center= -2.1D-02, -3.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.357601 2 C s 109 -4.265455 4 C s
14 -3.603177 1 C s 138 3.305321 6 H s
80 -3.048144 3 Cl s 128 -2.295042 5 H s
178 -2.275353 10 H s 148 1.863513 7 H s
111 -1.620451 4 C py 158 -1.587968 8 H s
Vector 27 Occ=0.000000D+00 E= 5.032850D-02
MO Center= -5.6D-01, -1.2D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.246608 2 C s 109 -7.178850 4 C s
148 3.861479 7 H s 158 -3.550312 8 H s
14 -3.434056 1 C s 128 2.765791 5 H s
110 2.298020 4 C px 45 -2.283021 2 C py
80 2.088506 3 Cl s 44 -1.769511 2 C px
Vector 28 Occ=0.000000D+00 E= 5.203834D-02
MO Center= -2.4D-01, -5.4D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.928136 5 H s 138 -3.605631 6 H s
168 -3.319334 9 H s 148 2.609369 7 H s
110 2.335264 4 C px 14 2.297229 1 C s
16 -1.641000 1 C py 46 1.622868 2 C pz
178 1.608781 10 H s 80 -1.539641 3 Cl s
Vector 29 Occ=0.000000D+00 E= 7.200014D-02
MO Center= -3.7D-01, -3.0D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.168092 2 C s 109 -12.350079 4 C s
14 -10.734766 1 C s 15 -4.074260 1 C px
46 3.735600 2 C pz 178 3.486835 10 H s
44 -3.273894 2 C px 45 -3.085738 2 C py
110 3.015424 4 C px 168 -2.805865 9 H s
Vector 30 Occ=0.000000D+00 E= 7.949279D-02
MO Center= 3.4D-02, -1.0D+00, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.470256 2 C s 45 -3.902514 2 C py
109 -3.735290 4 C s 14 -3.467408 1 C s
111 -3.029732 4 C py 128 -2.578660 5 H s
158 2.396489 8 H s 80 2.033374 3 Cl s
16 1.597132 1 C py 17 -1.249762 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.482559D-02
MO Center= 1.6D-01, -3.3D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.883956 2 C s 14 -11.135285 1 C s
109 -8.564600 4 C s 80 -4.271696 3 Cl s
15 -3.426510 1 C px 44 -3.288876 2 C px
46 3.280519 2 C pz 178 2.673600 10 H s
110 2.172216 4 C px 111 -1.930499 4 C py
Vector 32 Occ=0.000000D+00 E= 1.094492D-01
MO Center= -5.8D-01, 1.9D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.635682 2 C s 109 -9.861032 4 C s
14 -5.790908 1 C s 45 -4.877285 2 C py
168 3.940623 9 H s 158 -3.277062 8 H s
17 2.913205 1 C pz 16 2.534372 1 C py
15 -2.462467 1 C px 138 -2.035226 6 H s
Vector 33 Occ=0.000000D+00 E= 1.137496D-01
MO Center= -6.9D-01, -7.7D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.231418 4 C s 14 -8.451516 1 C s
44 -6.923087 2 C px 15 -5.338587 1 C px
43 -4.576118 2 C s 45 4.456444 2 C py
111 4.474690 4 C py 46 -3.566915 2 C pz
158 -2.936805 8 H s 168 -2.755111 9 H s
Vector 34 Occ=0.000000D+00 E= 1.161141D-01
MO Center= 2.4D-01, 2.3D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.120445 4 C s 14 -7.324466 1 C s
44 -5.327869 2 C px 43 4.666441 2 C s
45 2.990677 2 C py 128 -2.277882 5 H s
15 -1.730785 1 C px 16 -1.277416 1 C py
39 -1.100081 2 C s 148 -1.019941 7 H s
Vector 35 Occ=0.000000D+00 E= 1.262135D-01
MO Center= 2.9D-01, 3.0D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.194448 4 C s 14 -6.447915 1 C s
45 5.336106 2 C py 16 -3.203886 1 C py
43 -2.834577 2 C s 158 -2.300711 8 H s
148 2.250648 7 H s 46 -2.176997 2 C pz
111 1.982738 4 C py 17 1.758570 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.314310D-01
MO Center= 3.4D-02, -1.3D+00, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.029582 1 C s 44 10.200141 2 C px
128 -6.284204 5 H s 111 -5.159350 4 C py
43 -5.029144 2 C s 46 4.549557 2 C pz
15 4.352474 1 C px 80 -3.796433 3 Cl s
17 -3.038952 1 C pz 158 1.938369 8 H s
Vector 37 Occ=0.000000D+00 E= 1.340715D-01
MO Center= 2.2D-01, -5.7D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.199463 2 C s 80 -10.669299 3 Cl s
46 6.693570 2 C pz 109 -5.571084 4 C s
14 -5.105735 1 C s 45 4.113260 2 C py
83 2.886596 3 Cl pz 17 -2.678166 1 C pz
112 -2.427225 4 C pz 128 2.127330 5 H s
Vector 38 Occ=0.000000D+00 E= 1.381523D-01
MO Center= -5.5D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.335208 1 C s 43 -9.823326 2 C s
46 -6.125433 2 C pz 44 5.606620 2 C px
80 4.167527 3 Cl s 110 -3.906404 4 C px
128 -3.676989 5 H s 111 -3.373907 4 C py
178 -3.060581 10 H s 17 2.950907 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.396999D-01
MO Center= -3.9D-01, -3.5D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.377526 1 C s 109 -8.730791 4 C s
43 7.096622 2 C s 168 -4.108736 9 H s
128 3.696270 5 H s 110 3.396442 4 C px
178 -2.757235 10 H s 44 2.704254 2 C px
45 -2.587353 2 C py 138 -1.801813 6 H s
Vector 40 Occ=0.000000D+00 E= 1.494790D-01
MO Center= -2.9D-01, -3.2D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.718609 1 C s 43 -8.385949 2 C s
178 6.929127 10 H s 46 4.659054 2 C pz
158 -3.635448 8 H s 168 -2.570598 9 H s
138 2.232607 6 H s 110 -1.827801 4 C px
109 -1.604127 4 C s 148 -1.333840 7 H s
Vector 41 Occ=0.000000D+00 E= 1.569032D-01
MO Center= 8.4D-01, -9.7D-01, -8.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.091844 1 C s 43 -11.855771 2 C s
138 -9.326410 6 H s 110 8.719346 4 C px
15 6.676432 1 C px 148 4.389915 7 H s
16 -3.531582 1 C py 17 3.418071 1 C pz
158 -2.710469 8 H s 111 -2.032772 4 C py
Vector 42 Occ=0.000000D+00 E= 1.632807D-01
MO Center= -5.2D-01, -3.9D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.922069 2 C s 109 -23.305765 4 C s
111 -8.530820 4 C py 14 -8.446058 1 C s
128 -6.331480 5 H s 148 6.306077 7 H s
44 5.240299 2 C px 138 4.741671 6 H s
80 -4.339081 3 Cl s 45 -3.627078 2 C py
Vector 43 Occ=0.000000D+00 E= 1.866890D-01
MO Center= -7.4D-01, -1.2D+00, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.121429 2 C s 109 -24.003674 4 C s
14 -13.640533 1 C s 110 7.798116 4 C px
46 6.114222 2 C pz 80 -5.678636 3 Cl s
128 5.569753 5 H s 45 -5.349160 2 C py
44 -5.192147 2 C px 148 4.926887 7 H s
Vector 44 Occ=0.000000D+00 E= 1.939875D-01
MO Center= -1.1D+00, -2.3D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.680309 2 C s 80 -15.556696 3 Cl s
168 7.558326 9 H s 14 -6.635951 1 C s
16 3.483616 1 C py 17 3.494825 1 C pz
45 3.384727 2 C py 82 3.375152 3 Cl py
158 -3.334342 8 H s 46 2.963261 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.143444D-01
MO Center= -9.3D-01, -6.2D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.129594 2 C s 14 16.939542 1 C s
44 7.594751 2 C px 15 6.070842 1 C px
80 -3.954110 3 Cl s 109 2.962116 4 C s
127 -2.783658 5 H s 105 2.477066 4 C s
128 -2.391793 5 H s 110 -1.895672 4 C px
Vector 46 Occ=0.000000D+00 E= 2.202265D-01
MO Center= -5.9D-01, -5.3D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.584757 2 C s 14 -31.529955 1 C s
109 -23.460222 4 C s 44 -10.793494 2 C px
15 -7.685285 1 C px 46 7.411292 2 C pz
45 -7.329968 2 C py 178 5.709089 10 H s
110 4.678577 4 C px 105 -3.126751 4 C s
Vector 47 Occ=0.000000D+00 E= 2.412908D-01
MO Center= -6.4D-01, -2.1D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.024340 3 Cl s 109 -13.280286 4 C s
14 9.574716 1 C s 43 -8.454431 2 C s
45 -7.608792 2 C py 44 5.222855 2 C px
111 -4.270860 4 C py 46 -3.438677 2 C pz
167 -3.303410 9 H s 64 -2.893003 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.503046D-01
MO Center= 1.3D-01, -8.6D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.462700 2 C s 110 5.350722 4 C px
105 4.090218 4 C s 109 -3.889770 4 C s
137 -3.899012 6 H s 138 -3.569796 6 H s
14 3.016127 1 C s 16 -2.513511 1 C py
147 2.258855 7 H s 177 -2.077136 10 H s
Vector 49 Occ=0.000000D+00 E= 2.722254D-01
MO Center= 2.0D-01, -5.4D-01, -5.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.388873 2 C s 14 -15.639160 1 C s
109 -8.789403 4 C s 80 -8.130247 3 Cl s
177 -5.193706 10 H s 178 -4.090947 10 H s
44 4.054682 2 C px 10 -3.819241 1 C s
110 -3.672857 4 C px 111 -3.648480 4 C py
Vector 50 Occ=0.000000D+00 E= 3.020848D-01
MO Center= -3.1D-01, -6.1D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.422135 1 C s 109 -12.084136 4 C s
39 -5.380709 2 C s 45 -4.773385 2 C py
44 4.258817 2 C px 105 4.177584 4 C s
15 3.991139 1 C px 43 3.905579 2 C s
111 -3.858283 4 C py 110 3.576544 4 C px
Vector 51 Occ=0.000000D+00 E= 3.226881D-01
MO Center= -9.1D-01, -7.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.055101 1 C s 43 -21.271720 2 C s
109 8.569353 4 C s 10 8.369528 1 C s
39 -5.998473 2 C s 44 5.213735 2 C px
127 -4.589821 5 H s 110 -4.547910 4 C px
147 -4.250055 7 H s 157 -3.848246 8 H s
Vector 52 Occ=0.000000D+00 E= 3.313255D-01
MO Center= -4.1D-01, -3.0D-01, -6.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.746131 2 C s 109 -24.471565 4 C s
80 -14.835613 3 Cl s 177 -6.401022 10 H s
39 5.552985 2 C s 105 -4.935277 4 C s
46 4.743536 2 C pz 157 -4.669345 8 H s
111 -4.352607 4 C py 110 3.670409 4 C px
Vector 53 Occ=0.000000D+00 E= 4.164239D-01
MO Center= -2.8D-01, -4.8D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.065637 4 C s 10 -5.214158 1 C s
101 -3.182143 4 C s 109 -2.886298 4 C s
167 2.275094 9 H s 168 1.842558 9 H s
119 -1.780330 4 C dxx 107 1.753279 4 C py
43 1.727495 2 C s 6 1.707791 1 C s
Vector 54 Occ=0.000000D+00 E= 4.258430D-01
MO Center= -2.5D-01, 3.6D-01, -7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.306873 2 C s 14 -11.748189 1 C s
109 -5.068537 4 C s 10 -4.750375 1 C s
39 -3.542828 2 C s 44 -3.270679 2 C px
80 -2.650730 3 Cl s 64 2.456258 3 Cl s
105 -2.197372 4 C s 157 2.109537 8 H s
Vector 55 Occ=0.000000D+00 E= 4.376064D-01
MO Center= -2.3D-01, 1.2D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.904818 2 C s 14 -9.511114 1 C s
109 -7.306496 4 C s 44 -5.719525 2 C px
10 -5.162648 1 C s 105 -4.945782 4 C s
46 4.628687 2 C pz 110 4.167940 4 C px
80 -3.476409 3 Cl s 45 -3.357039 2 C py
Vector 56 Occ=0.000000D+00 E= 4.427413D-01
MO Center= -8.0D-02, -1.6D-01, 4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.005123 4 C s 43 15.332008 2 C s
111 -3.961445 4 C py 45 -3.600859 2 C py
10 -3.383755 1 C s 46 3.024187 2 C pz
64 2.607420 3 Cl s 147 2.440489 7 H s
39 -2.362790 2 C s 137 2.213966 6 H s
Vector 57 Occ=0.000000D+00 E= 4.685556D-01
MO Center= 1.8D-02, -2.9D-01, 6.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.111751 1 C s 39 -4.714347 2 C s
105 4.447541 4 C s 10 4.232730 1 C s
128 3.778983 5 H s 110 2.839856 4 C px
43 -2.604861 2 C s 147 -2.288592 7 H s
109 -2.128729 4 C s 138 -2.010586 6 H s
Vector 58 Occ=0.000000D+00 E= 4.754291D-01
MO Center= -4.6D-02, -4.1D-02, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.617359 2 C s 105 -6.357987 4 C s
109 2.750708 4 C s 17 2.491178 1 C pz
158 -2.467422 8 H s 80 -2.285935 3 Cl s
101 2.096399 4 C s 157 -1.698709 8 H s
64 -1.640480 3 Cl s 42 1.405398 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.915629D-01
MO Center= 7.7D-02, 6.0D-01, 5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.422183 4 C s 43 -7.012202 2 C s
10 5.598354 1 C s 39 -4.094921 2 C s
45 2.353902 2 C py 44 -1.933721 2 C px
78 -1.615298 3 Cl py 80 1.484774 3 Cl s
6 -1.459270 1 C s 111 1.261574 4 C py
Vector 60 Occ=0.000000D+00 E= 5.039750D-01
MO Center= 1.3D-01, 1.8D-01, 3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.260567 1 C s 39 -7.819028 2 C s
43 5.255354 2 C s 14 -4.621310 1 C s
46 2.750911 2 C pz 6 -2.621659 1 C s
138 -2.549075 6 H s 44 -2.235795 2 C px
110 2.230849 4 C px 35 2.166259 2 C s
Vector 61 Occ=0.000000D+00 E= 5.151768D-01
MO Center= -1.3D-01, -1.0D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.568040 2 C s 39 -9.396472 2 C s
109 -8.678338 4 C s 46 6.303253 2 C pz
80 -4.009682 3 Cl s 10 3.200534 1 C s
35 2.770834 2 C s 14 -2.577889 1 C s
105 2.494922 4 C s 178 2.458011 10 H s
Vector 62 Occ=0.000000D+00 E= 5.264019D-01
MO Center= -1.9D-01, -2.4D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.455206 1 C s 10 7.933498 1 C s
43 7.966985 2 C s 39 -4.884936 2 C s
105 4.479977 4 C s 138 3.264896 6 H s
109 -2.908744 4 C s 110 -2.334826 4 C px
40 2.131479 2 C px 44 -2.085208 2 C px
Vector 63 Occ=0.000000D+00 E= 5.370134D-01
MO Center= 3.6D-01, -7.8D-02, -9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.449169 2 C s 44 -3.332790 2 C px
14 -3.024444 1 C s 178 2.751905 10 H s
128 2.497552 5 H s 111 2.287954 4 C py
80 -2.145530 3 Cl s 46 1.903296 2 C pz
107 -1.873194 4 C py 43 -1.814506 2 C s
Vector 64 Occ=0.000000D+00 E= 5.470105D-01
MO Center= 4.0D-01, -7.1D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.870845 2 C s 105 -8.795983 4 C s
14 -7.277990 1 C s 80 -6.828108 3 Cl s
39 5.497603 2 C s 109 3.784635 4 C s
177 -3.267355 10 H s 101 3.044315 4 C s
64 2.566965 3 Cl s 45 2.273618 2 C py
Vector 65 Occ=0.000000D+00 E= 5.569722D-01
MO Center= -1.8D-01, -3.0D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.935599 1 C s 105 4.715378 4 C s
39 3.606426 2 C s 10 -2.785327 1 C s
158 -2.579845 8 H s 148 2.209989 7 H s
177 -2.115348 10 H s 109 -2.081868 4 C s
137 -2.017521 6 H s 16 -2.001366 1 C py
Vector 66 Occ=0.000000D+00 E= 5.797430D-01
MO Center= -1.0D+00, -1.0D+00, -8.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.800408 2 C s 14 -11.238223 1 C s
10 -7.919127 1 C s 109 -7.523579 4 C s
39 -3.989952 2 C s 167 4.001636 9 H s
44 -3.935969 2 C px 15 -3.220368 1 C px
6 2.654318 1 C s 46 2.313638 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.831772D-01
MO Center= 9.5D-02, -5.7D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.175590 1 C s 39 -10.098841 2 C s
43 -9.805808 2 C s 10 8.226897 1 C s
105 7.725713 4 C s 64 5.487787 3 Cl s
44 3.971318 2 C px 80 -3.687621 3 Cl s
109 3.635142 4 C s 15 3.391207 1 C px
Vector 68 Occ=0.000000D+00 E= 5.850302D-01
MO Center= -4.7D-01, -3.2D-01, -5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.628319 2 C s 80 -3.548971 3 Cl s
43 3.313548 2 C s 177 -3.090110 10 H s
148 -2.642848 7 H s 12 -2.505261 1 C py
14 2.460713 1 C s 35 -2.324846 2 C s
16 1.744150 1 C py 10 -1.710882 1 C s
Vector 69 Occ=0.000000D+00 E= 5.942382D-01
MO Center= -1.1D+00, -2.9D-01, -4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.128718 2 C s 39 4.805168 2 C s
109 -4.675516 4 C s 10 3.924151 1 C s
11 -3.489659 1 C px 105 -3.291282 4 C s
147 -3.100553 7 H s 44 2.878546 2 C px
40 -2.549255 2 C px 80 -2.394633 3 Cl s
Vector 70 Occ=0.000000D+00 E= 6.088564D-01
MO Center= -1.0D+00, -6.5D-01, 4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.511350 2 C s 109 4.540980 4 C s
105 -3.492140 4 C s 43 -3.307444 2 C s
157 -3.268737 8 H s 13 3.199078 1 C pz
80 -2.913951 3 Cl s 64 2.645028 3 Cl s
158 2.652624 8 H s 10 2.582711 1 C s
Vector 71 Occ=0.000000D+00 E= 6.146521D-01
MO Center= -3.4D-01, -3.8D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.670204 2 C s 109 -6.480977 4 C s
14 -5.950214 1 C s 105 -4.518321 4 C s
46 2.172096 2 C pz 147 2.157295 7 H s
12 -2.126429 1 C py 168 2.064541 9 H s
110 2.014454 4 C px 80 -1.762358 3 Cl s
Vector 72 Occ=0.000000D+00 E= 6.160697D-01
MO Center= -5.8D-02, -8.8D-01, -3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.110623 2 C s 10 8.662724 1 C s
43 -7.527016 2 C s 14 5.123792 1 C s
177 3.169668 10 H s 106 2.486709 4 C px
6 -2.345119 1 C s 80 2.308650 3 Cl s
157 -2.264894 8 H s 35 2.150758 2 C s
Vector 73 Occ=0.000000D+00 E= 6.372308D-01
MO Center= 5.2D-02, -1.8D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.262103 2 C s 109 -14.281517 4 C s
39 7.847066 2 C s 64 -7.621740 3 Cl s
14 -6.746298 1 C s 177 -3.793405 10 H s
45 -2.986986 2 C py 110 2.732118 4 C px
10 -2.716862 1 C s 63 2.711281 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.622702D-01
MO Center= 1.1D-01, -1.3D+00, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.200227 2 C s 14 13.262616 1 C s
10 9.483660 1 C s 80 4.231076 3 Cl s
127 -4.249794 5 H s 39 -3.906675 2 C s
44 3.724949 2 C px 137 3.720820 6 H s
110 -3.621815 4 C px 106 -3.443078 4 C px
Vector 75 Occ=0.000000D+00 E= 6.808656D-01
MO Center= 2.1D-02, -6.7D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.680462 4 C s 105 -8.566937 4 C s
39 6.974432 2 C s 45 5.023894 2 C py
80 -4.821237 3 Cl s 41 -4.236230 2 C py
64 4.171962 3 Cl s 107 -4.099826 4 C py
14 -4.006370 1 C s 43 -3.844107 2 C s
Vector 76 Occ=0.000000D+00 E= 6.923237D-01
MO Center= 8.0D-02, -5.7D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.298912 2 C s 10 8.686977 1 C s
109 -8.397607 4 C s 105 -6.206280 4 C s
80 -5.699907 3 Cl s 64 -4.144008 3 Cl s
40 3.893081 2 C px 157 -3.652453 8 H s
14 -3.373587 1 C s 44 -3.310375 2 C px
Vector 77 Occ=0.000000D+00 E= 7.232861D-01
MO Center= -9.6D-01, -2.9D-01, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.127709 1 C s 43 -12.879884 2 C s
39 9.484030 2 C s 10 -4.976651 1 C s
109 4.895654 4 C s 80 -4.811570 3 Cl s
44 4.414284 2 C px 15 4.081702 1 C px
157 -3.521333 8 H s 11 -3.367234 1 C px
Vector 78 Occ=0.000000D+00 E= 7.346125D-01
MO Center= -2.1D-01, -1.3D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.042790 2 C s 39 -16.788733 2 C s
109 -13.656654 4 C s 80 -8.136603 3 Cl s
105 5.734371 4 C s 35 5.302468 2 C s
10 4.759732 1 C s 14 -4.407069 1 C s
64 3.386160 3 Cl s 177 -3.229205 10 H s
Vector 79 Occ=0.000000D+00 E= 7.985188D-01
MO Center= -2.8D-01, -1.3D-02, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.939835 1 C s 14 -4.825543 1 C s
109 3.302375 4 C s 39 -3.075244 2 C s
40 2.972981 2 C px 105 -2.461718 4 C s
12 2.372775 1 C py 11 2.010727 1 C px
106 -1.906628 4 C px 43 1.751124 2 C s
Vector 80 Occ=0.000000D+00 E= 8.029977D-01
MO Center= 5.2D-02, -1.8D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.601739 2 C s 39 -8.684117 2 C s
14 -8.237845 1 C s 109 -4.597973 4 C s
80 -3.585052 3 Cl s 10 3.248289 1 C s
64 2.773065 3 Cl s 35 2.339048 2 C s
105 2.236371 4 C s 106 1.811732 4 C px
Vector 81 Occ=0.000000D+00 E= 8.586002D-01
MO Center= -2.8D-01, -6.4D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.147117 2 C s 109 -3.551532 4 C s
14 -1.738389 1 C s 80 -1.554052 3 Cl s
42 -1.465714 2 C pz 177 -1.211057 10 H s
41 1.158913 2 C py 106 1.141950 4 C px
136 -1.133954 6 H s 13 1.106339 1 C pz
Vector 82 Occ=0.000000D+00 E= 8.838943D-01
MO Center= 1.5D-01, 5.6D-02, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.393225 3 Cl s 43 5.321382 2 C s
39 -5.025862 2 C s 80 -3.284355 3 Cl s
63 -2.749616 3 Cl s 105 -2.538595 4 C s
90 -1.726525 3 Cl dxx 78 -1.641007 3 Cl py
95 -1.469883 3 Cl dzz 35 1.297415 2 C s
Vector 83 Occ=0.000000D+00 E= 9.145841D-01
MO Center= -9.8D-01, -3.6D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.015859 2 C s 64 -3.001901 3 Cl s
109 -1.763657 4 C s 43 1.620190 2 C s
41 1.231916 2 C py 63 1.094542 3 Cl s
10 -1.028727 1 C s 46 0.972973 2 C pz
79 0.925195 3 Cl pz 93 0.759921 3 Cl dyy
Vector 84 Occ=0.000000D+00 E= 9.160034D-01
MO Center= 2.4D-01, -1.4D+00, -5.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.241175 2 C s 10 -4.597157 1 C s
43 3.413865 2 C s 64 -3.263918 3 Cl s
40 -2.938022 2 C px 106 2.938350 4 C px
109 -2.383263 4 C s 35 -2.313388 2 C s
105 -2.130713 4 C s 11 -1.564878 1 C px
Vector 85 Occ=0.000000D+00 E= 9.847736D-01
MO Center= -1.5D-01, -9.5D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.452660 1 C s 109 3.353486 4 C s
39 -2.450948 2 C s 14 -2.167049 1 C s
64 -2.084709 3 Cl s 40 1.781709 2 C px
11 1.690405 1 C px 105 -1.566500 4 C s
27 -1.296517 1 C dyy 44 -1.260292 2 C px
Vector 86 Occ=0.000000D+00 E= 1.011463D+00
MO Center= -4.2D-01, -5.2D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.064075 1 C s 39 -2.493105 2 C s
42 2.429457 2 C pz 6 -2.357760 1 C s
40 -2.169718 2 C px 177 1.570439 10 H s
176 1.528388 10 H s 29 -1.476471 1 C dzz
64 -1.462751 3 Cl s 27 -1.269787 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.030308D+00
MO Center= 4.2D-02, -1.2D+00, -8.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.851171 2 C s 105 -4.433744 4 C s
10 -2.730452 1 C s 43 2.580242 2 C s
41 -2.414715 2 C py 42 2.022587 2 C pz
109 -1.886642 4 C s 107 -1.530459 4 C py
80 -1.261043 3 Cl s 46 1.233078 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.066023D+00
MO Center= -5.2D-01, -3.4D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.359370 2 C s 64 -5.698216 3 Cl s
105 -4.851999 4 C s 42 2.649141 2 C pz
14 -2.163851 1 C s 63 1.858003 3 Cl s
35 -1.847172 2 C s 106 1.854703 4 C px
12 -1.517223 1 C py 107 -1.430408 4 C py
Vector 89 Occ=0.000000D+00 E= 1.090006D+00
MO Center= -4.4D-01, -6.8D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.360945 4 C s 43 3.106860 2 C s
42 -2.116501 2 C pz 14 -2.090786 1 C s
64 2.058126 3 Cl s 41 -1.996027 2 C py
39 -1.765207 2 C s 110 -1.735373 4 C px
128 -1.341193 5 H s 138 1.322098 6 H s
Vector 90 Occ=0.000000D+00 E= 1.114371D+00
MO Center= -5.1D-01, -6.6D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.527145 2 C s 109 -4.980722 4 C s
39 -3.913745 2 C s 64 3.322499 3 Cl s
46 2.644878 2 C pz 80 -2.506835 3 Cl s
42 -1.986702 2 C pz 13 1.905992 1 C pz
35 1.872208 2 C s 12 -1.740394 1 C py
Vector 91 Occ=0.000000D+00 E= 1.153546D+00
MO Center= -5.5D-01, -5.9D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.094493 2 C pz 13 3.836794 1 C pz
105 2.899086 4 C s 39 -2.004799 2 C s
10 1.979176 1 C s 64 -1.733646 3 Cl s
123 1.573348 4 C dyz 176 -1.465124 10 H s
158 1.242536 8 H s 107 1.235579 4 C py
Vector 92 Occ=0.000000D+00 E= 1.176849D+00
MO Center= -6.0D-01, -4.3D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.132226 2 C s 39 5.641969 2 C s
105 -5.661237 4 C s 10 -4.224478 1 C s
14 -4.200033 1 C s 109 -3.396207 4 C s
64 -3.153387 3 Cl s 101 2.530345 4 C s
80 -2.467807 3 Cl s 41 2.258431 2 C py
Vector 93 Occ=0.000000D+00 E= 1.189259D+00
MO Center= -7.1D-01, -3.5D-01, -3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.913955 2 C s 10 -4.053629 1 C s
43 3.883893 2 C s 41 -3.815239 2 C py
14 -3.337813 1 C s 64 -3.193057 3 Cl s
105 -2.445499 4 C s 12 2.103911 1 C py
44 -2.104346 2 C px 35 -1.984230 2 C s
Vector 94 Occ=0.000000D+00 E= 1.226278D+00
MO Center= -6.0D-01, -6.6D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.104472 1 C s 105 -4.131044 4 C s
6 -2.295425 1 C s 29 -1.957671 1 C dzz
42 -1.848276 2 C pz 101 1.807533 4 C s
41 -1.743604 2 C py 27 -1.690362 1 C dyy
12 1.633352 1 C py 11 1.468662 1 C px
Vector 95 Occ=0.000000D+00 E= 1.241615D+00
MO Center= -2.5D-01, -7.9D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -8.739067 4 C s 43 8.172461 2 C s
101 4.484885 4 C s 119 3.410627 4 C dxx
124 3.066745 4 C dzz 109 -2.885691 4 C s
64 -2.737118 3 Cl s 10 2.662030 1 C s
14 -2.376191 1 C s 122 2.298801 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.277587D+00
MO Center= -2.5D-01, -1.0D+00, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.794751 2 C s 105 -8.239627 4 C s
39 7.745367 2 C s 14 -6.632573 1 C s
10 -5.335335 1 C s 107 -4.224268 4 C py
41 -2.507027 2 C py 109 -2.308946 4 C s
11 -2.225641 1 C px 106 2.111447 4 C px
Vector 97 Occ=0.000000D+00 E= 1.307961D+00
MO Center= -5.5D-01, -7.1D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.759026 2 C s 109 -11.198407 4 C s
10 -10.185070 1 C s 105 6.336095 4 C s
14 -6.111886 1 C s 39 -5.735867 2 C s
40 -4.052746 2 C px 11 -3.834919 1 C px
45 -2.955645 2 C py 41 2.757064 2 C py
Vector 98 Occ=0.000000D+00 E= 1.320694D+00
MO Center= -5.0D-01, -5.5D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.186498 1 C s 43 -3.794459 2 C s
41 3.416447 2 C py 105 3.358793 4 C s
64 -2.894434 3 Cl s 110 -2.066098 4 C px
44 1.765509 2 C px 80 1.698996 3 Cl s
137 1.686056 6 H s 46 -1.653234 2 C pz
Vector 99 Occ=0.000000D+00 E= 1.323176D+00
MO Center= -3.7D-01, -6.5D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.121368 2 C s 39 6.131241 2 C s
10 -3.724006 1 C s 105 -3.716125 4 C s
14 -3.111846 1 C s 80 -2.241818 3 Cl s
109 -2.109523 4 C s 40 -1.993150 2 C px
177 -1.937091 10 H s 11 -1.919311 1 C px
Vector 100 Occ=0.000000D+00 E= 1.351291D+00
MO Center= -6.8D-01, -5.2D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.475680 2 C s 39 5.932489 2 C s
40 -4.420059 2 C px 14 3.225117 1 C s
109 2.820224 4 C s 6 -2.743236 1 C s
58 -2.524814 2 C dzz 44 2.357792 2 C px
24 -2.320048 1 C dxx 35 -2.218349 2 C s
Vector 101 Occ=0.000000D+00 E= 1.381165D+00
MO Center= -6.5D-01, -5.0D-01, -6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.506129 2 C s 39 -3.807584 2 C s
10 -3.737639 1 C s 6 2.435488 1 C s
24 2.442972 1 C dxx 119 2.388213 4 C dxx
136 -2.343102 6 H s 27 2.258510 1 C dyy
146 -1.811171 7 H s 11 1.762266 1 C px
Vector 102 Occ=0.000000D+00 E= 1.401186D+00
MO Center= -8.7D-01, -5.8D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.159154 1 C s 43 -3.787236 2 C s
39 3.654158 2 C s 119 -2.673090 4 C dxx
6 -2.606905 1 C s 80 2.562809 3 Cl s
27 -2.385080 1 C dyy 101 -2.215360 4 C s
146 2.053108 7 H s 14 -1.839325 1 C s
Vector 103 Occ=0.000000D+00 E= 1.422064D+00
MO Center= -3.0D-01, -5.1D-01, -7.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.702913 2 C s 57 2.779440 2 C dyz
14 -2.012911 1 C s 177 -1.783466 10 H s
10 -1.450264 1 C s 64 1.422021 3 Cl s
55 -1.409892 2 C dxz 122 1.373575 4 C dyy
183 1.368026 10 H py 13 -1.319307 1 C pz
Vector 104 Occ=0.000000D+00 E= 1.455346D+00
MO Center= -9.6D-02, -8.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.959329 2 C s 43 -4.715958 2 C s
40 -4.043195 2 C px 14 3.175566 1 C s
56 -3.101915 2 C dyy 35 -2.739722 2 C s
44 2.526702 2 C px 122 2.306323 4 C dyy
166 2.278253 9 H s 109 2.215599 4 C s
Vector 105 Occ=0.000000D+00 E= 1.477257D+00
MO Center= -1.0D+00, -2.7D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.847740 2 C s 39 6.828239 2 C s
10 -6.793128 1 C s 109 -5.759786 4 C s
14 -4.750615 1 C s 29 3.465895 1 C dzz
80 -3.468529 3 Cl s 177 -2.982940 10 H s
156 -2.940422 8 H s 105 -2.536110 4 C s
Vector 106 Occ=0.000000D+00 E= 1.487461D+00
MO Center= -4.9D-01, -8.7D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.096014 2 C s 14 -4.156057 1 C s
109 3.650358 4 C s 10 -3.595470 1 C s
105 -3.605982 4 C s 12 3.206941 1 C py
146 -2.988563 7 H s 35 -2.798948 2 C s
43 -2.271941 2 C s 106 2.204367 4 C px
Vector 107 Occ=0.000000D+00 E= 1.514845D+00
MO Center= -2.0D-01, -7.6D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.427714 1 C s 43 7.639947 2 C s
14 -6.591109 1 C s 39 -5.984340 2 C s
6 -5.174121 1 C s 29 -3.974001 1 C dzz
27 -3.622078 1 C dyy 166 3.233406 9 H s
35 2.988011 2 C s 24 -2.951270 1 C dxx
Vector 108 Occ=0.000000D+00 E= 1.522262D+00
MO Center= -5.4D-01, -4.8D-01, -6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.318297 2 C s 109 -5.528427 4 C s
156 3.850574 8 H s 176 -3.762212 10 H s
35 3.170014 2 C s 105 3.121776 4 C s
14 -3.069162 1 C s 177 -2.846116 10 H s
42 -2.821533 2 C pz 10 2.789855 1 C s
Vector 109 Occ=0.000000D+00 E= 1.533359D+00
MO Center= -3.0D-01, -1.1D+00, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.327779 2 C s 10 -7.182933 1 C s
56 -3.160337 2 C dyy 126 3.018567 5 H s
35 -2.931090 2 C s 58 -2.677525 2 C dzz
6 2.652797 1 C s 27 2.193393 1 C dyy
127 2.189026 5 H s 105 -2.159684 4 C s
Vector 110 Occ=0.000000D+00 E= 1.578359D+00
MO Center= 3.7D-02, -8.5D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.872743 4 C s 109 -5.572628 4 C s
10 5.514108 1 C s 14 4.864660 1 C s
122 -3.864029 4 C dyy 124 -2.637369 4 C dzz
39 -2.539275 2 C s 126 2.398637 5 H s
101 -2.273656 4 C s 157 -2.188281 8 H s
Vector 111 Occ=0.000000D+00 E= 1.602894D+00
MO Center= -5.6D-01, -4.5D-01, -5.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.219021 2 C s 10 -5.550649 1 C s
105 -4.186723 4 C s 109 3.278853 4 C s
14 -3.003305 1 C s 56 -2.638788 2 C dyy
43 -2.447750 2 C s 58 -2.368655 2 C dzz
35 -2.183780 2 C s 53 -2.109341 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.612344D+00
MO Center= -1.1D+00, -5.7D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.261978 2 C s 10 5.834339 1 C s
109 -5.806649 4 C s 105 -4.966627 4 C s
80 -3.470676 3 Cl s 157 -3.092879 8 H s
176 -2.647820 10 H s 177 -2.274205 10 H s
35 2.186279 2 C s 11 -2.172613 1 C px
Vector 113 Occ=0.000000D+00 E= 1.645032D+00
MO Center= -7.4D-01, -4.4D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.948786 2 C s 43 -12.791288 2 C s
14 10.318173 1 C s 105 -5.268134 4 C s
35 -5.209825 2 C s 109 4.994848 4 C s
58 -4.531938 2 C dzz 176 4.417925 10 H s
55 3.380412 2 C dxz 56 -3.165665 2 C dyy
Vector 114 Occ=0.000000D+00 E= 1.710936D+00
MO Center= -6.1D-01, -9.1D-01, -3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.425968 1 C s 6 -5.574316 1 C s
39 -5.067369 2 C s 27 -4.499139 1 C dyy
136 -4.434200 6 H s 14 -4.314353 1 C s
146 3.874322 7 H s 119 3.657543 4 C dxx
64 3.407747 3 Cl s 109 3.349300 4 C s
Vector 115 Occ=0.000000D+00 E= 1.789118D+00
MO Center= 1.4D-01, -2.1D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.897952 3 Cl s 14 6.084415 1 C s
126 -4.384925 5 H s 80 -3.795308 3 Cl s
101 3.405798 4 C s 120 3.021383 4 C dxy
95 -2.787434 3 Cl dzz 109 2.712920 4 C s
43 -2.673208 2 C s 119 2.671214 4 C dxx
Vector 116 Occ=0.000000D+00 E= 1.817909D+00
MO Center= 3.4D-01, 3.2D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.718194 3 Cl s 39 -6.763957 2 C s
80 -4.767225 3 Cl s 93 -4.217383 3 Cl dyy
95 -4.191700 3 Cl dzz 90 -4.144364 3 Cl dxx
53 3.314066 2 C dxx 101 -3.127353 4 C s
35 2.964022 2 C s 119 -2.824375 4 C dxx
Vector 117 Occ=0.000000D+00 E= 2.354299D+00
MO Center= 4.0D-01, 8.5D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.901508 1 C s 74 1.876214 3 Cl px
71 -1.687033 3 Cl px 39 1.429493 2 C s
109 -1.421977 4 C s 77 -1.110904 3 Cl px
10 -1.008506 1 C s 75 -0.897379 3 Cl py
44 0.852285 2 C px 72 0.810023 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.369734D+00
MO Center= 5.5D-01, 9.9D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.890961 2 C s 39 -2.309734 2 C s
76 1.701221 3 Cl pz 73 -1.530567 3 Cl pz
109 -1.453844 4 C s 75 -1.232001 3 Cl py
72 1.099291 3 Cl py 79 -1.046272 3 Cl pz
80 -0.972937 3 Cl s 105 0.937038 4 C s
Vector 119 Occ=0.000000D+00 E= 2.452343D+00
MO Center= 4.5D-01, 8.2D-01, 5.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.983609 2 C s 43 2.485914 2 C s
10 -2.027481 1 C s 14 -2.024333 1 C s
105 -1.458088 4 C s 109 -1.076408 4 C s
85 0.933412 3 Cl dxy 46 0.918935 2 C pz
6 0.851354 1 C s 176 -0.701945 10 H s
Vector 120 Occ=0.000000D+00 E= 2.476398D+00
MO Center= 5.0D-01, 8.6D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.840986 2 C s 105 -2.208658 4 C s
80 -1.847512 3 Cl s 10 1.327740 1 C s
109 -1.233643 4 C s 41 -1.053717 2 C py
46 0.873594 2 C pz 88 0.823709 3 Cl dyz
86 -0.817176 3 Cl dxz 74 -0.765423 3 Cl px
Vector 121 Occ=0.000000D+00 E= 2.494042D+00
MO Center= 4.8D-01, 7.7D-01, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.713796 4 C s 75 -1.494210 3 Cl py
42 -1.403414 2 C pz 80 -1.168505 3 Cl s
76 -1.156632 3 Cl pz 45 1.136141 2 C py
72 1.111132 3 Cl py 86 0.948248 3 Cl dxz
73 0.852401 3 Cl pz 107 0.833527 4 C py
Vector 122 Occ=0.000000D+00 E= 2.542457D+00
MO Center= 7.5D-02, 6.5D-01, 4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.931412 2 C s 43 -1.866273 2 C s
10 1.790494 1 C s 40 1.545961 2 C px
156 -1.199860 8 H s 80 1.147112 3 Cl s
86 -1.045099 3 Cl dxz 85 -0.939573 3 Cl dxy
146 -0.933248 7 H s 166 0.907395 9 H s
Vector 123 Occ=0.000000D+00 E= 2.588156D+00
MO Center= 5.1D-01, 6.9D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.206591 2 C s 43 -2.170418 2 C s
64 -1.248925 3 Cl s 41 -1.214419 2 C py
105 -1.203353 4 C s 95 1.084239 3 Cl dzz
109 1.007347 4 C s 14 0.930108 1 C s
136 0.829420 6 H s 177 0.824094 10 H s
Vector 124 Occ=0.000000D+00 E= 2.657746D+00
MO Center= -1.0D+00, -1.0D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.740397 2 C s 14 -2.769565 1 C s
109 -2.703858 4 C s 146 -2.660342 7 H s
176 2.475929 10 H s 39 -2.390849 2 C s
13 -2.026496 1 C pz 156 1.977800 8 H s
166 -1.808811 9 H s 42 1.401107 2 C pz
Vector 125 Occ=0.000000D+00 E= 2.729185D+00
MO Center= 2.2D-01, -4.0D-02, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.904339 3 Cl s 43 -3.852501 2 C s
109 3.441658 4 C s 126 2.456126 5 H s
39 -2.430378 2 C s 41 -1.841532 2 C py
90 -1.504022 3 Cl dxx 63 -1.488452 3 Cl s
14 1.473836 1 C s 136 1.397139 6 H s
Vector 126 Occ=0.000000D+00 E= 2.750449D+00
MO Center= -1.8D-01, -4.4D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.005871 6 H s 109 2.440208 4 C s
166 -2.356574 9 H s 39 1.693103 2 C s
101 -1.624302 4 C s 126 1.490449 5 H s
119 -1.421534 4 C dxx 64 -1.294029 3 Cl s
12 -1.228342 1 C py 42 1.164901 2 C pz
Vector 127 Occ=0.000000D+00 E= 2.812373D+00
MO Center= -3.4D-01, -6.3D-01, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.406709 2 C s 64 -2.641357 3 Cl s
126 2.563601 5 H s 146 -1.962538 7 H s
12 1.598559 1 C py 166 1.545331 9 H s
109 -1.469908 4 C s 14 -0.983031 1 C s
101 -0.962723 4 C s 125 -0.922292 5 H s
Vector 128 Occ=0.000000D+00 E= 2.861444D+00
MO Center= 3.6D-01, -9.3D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.818666 6 H s 106 -2.579923 4 C px
146 -2.073748 7 H s 43 -1.855350 2 C s
176 -1.766559 10 H s 39 -1.753293 2 C s
110 1.654290 4 C px 138 -1.461097 6 H s
101 -1.417739 4 C s 35 1.224139 2 C s
Vector 129 Occ=0.000000D+00 E= 2.909616D+00
MO Center= 1.2D-01, -1.1D+00, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.743943 1 C s 176 1.596463 10 H s
166 1.438220 9 H s 39 -1.421858 2 C s
64 1.408440 3 Cl s 136 1.378828 6 H s
10 -1.277341 1 C s 43 -1.085911 2 C s
104 1.043373 4 C pz 106 -0.955687 4 C px
Vector 130 Occ=0.000000D+00 E= 2.967643D+00
MO Center= -1.4D-01, -4.0D-01, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.609846 10 H s 156 -2.441967 8 H s
126 -1.992147 5 H s 35 -1.531406 2 C s
43 1.524614 2 C s 184 1.451794 10 H pz
42 1.424244 2 C pz 175 -1.258011 10 H s
178 -1.218915 10 H s 101 1.205302 4 C s
Vector 131 Occ=0.000000D+00 E= 2.993591D+00
MO Center= -5.1D-01, -9.6D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.268053 1 C s 43 -6.155182 2 C s
126 3.284575 5 H s 166 2.789345 9 H s
109 2.300877 4 C s 101 -2.171591 4 C s
10 -2.096827 1 C s 156 1.832849 8 H s
146 1.818165 7 H s 6 -1.671479 1 C s
Vector 132 Occ=0.000000D+00 E= 3.043403D+00
MO Center= -4.5D-01, -6.8D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.155405 1 C s 156 -2.622761 8 H s
166 -1.808410 9 H s 43 1.411735 2 C s
126 1.171683 5 H s 122 -1.038176 4 C dyy
105 -1.032318 4 C s 164 0.949294 8 H pz
136 0.936066 6 H s 146 -0.886697 7 H s
Vector 133 Occ=0.000000D+00 E= 3.169293D+00
MO Center= -6.0D-01, -5.3D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.549996 7 H s 10 2.353146 1 C s
136 -1.622925 6 H s 12 1.167342 1 C py
105 1.067716 4 C s 126 -0.841082 5 H s
25 -0.783475 1 C dxy 46 -0.698686 2 C pz
14 0.677956 1 C s 103 -0.673087 4 C py
Vector 134 Occ=0.000000D+00 E= 3.207478D+00
MO Center= -1.3D+00, -4.8D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.520261 2 C s 166 -2.018125 9 H s
156 1.812056 8 H s 109 -1.436833 4 C s
13 -1.378184 1 C pz 176 1.257786 10 H s
80 -1.167695 3 Cl s 28 1.138814 1 C dyz
26 1.129990 1 C dxz 14 -1.051186 1 C s
Vector 135 Occ=0.000000D+00 E= 3.238466D+00
MO Center= -7.7D-01, -3.7D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.694601 4 C s 43 -1.395485 2 C s
126 -1.393110 5 H s 156 -1.378972 8 H s
166 -1.215252 9 H s 10 1.176298 1 C s
146 1.152361 7 H s 176 0.912251 10 H s
25 0.890632 1 C dxy 103 -0.889130 4 C py
Vector 136 Occ=0.000000D+00 E= 3.302018D+00
MO Center= 2.0D-01, -1.3D+00, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.045298 2 C s 109 -2.306774 4 C s
64 -2.111221 3 Cl s 126 1.862022 5 H s
39 1.492209 2 C s 115 -1.233054 4 C dxz
121 1.197290 4 C dxz 106 1.184845 4 C px
42 1.147709 2 C pz 80 -0.981714 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.343839D+00
MO Center= 1.5D-01, -1.2D+00, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.681495 2 C s 10 -2.808458 1 C s
109 -2.681095 4 C s 120 2.104279 4 C dxy
14 -1.996006 1 C s 40 -1.803618 2 C px
41 -1.563968 2 C py 39 1.292097 2 C s
127 1.153988 5 H s 37 -1.106601 2 C py
Vector 138 Occ=0.000000D+00 E= 3.397294D+00
MO Center= 2.0D-01, -9.0D-01, -2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.954516 2 C s 42 -2.112140 2 C pz
176 -2.081196 10 H s 39 -2.001593 2 C s
35 1.870530 2 C s 126 1.672307 5 H s
136 1.564050 6 H s 38 -1.468422 2 C pz
53 1.466100 2 C dxx 64 1.180004 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.436199D+00
MO Center= -1.8D-01, -8.2D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.660148 7 H s 43 1.641645 2 C s
156 1.514874 8 H s 6 -1.433042 1 C s
136 -1.413446 6 H s 109 -1.405725 4 C s
10 -1.303002 1 C s 27 -1.226764 1 C dyy
64 1.070144 3 Cl s 24 -1.054698 1 C dxx
Vector 140 Occ=0.000000D+00 E= 3.452088D+00
MO Center= -8.1D-01, -2.8D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.953117 1 C s 39 -4.930235 2 C s
11 2.747054 1 C px 43 -2.717741 2 C s
109 2.234217 4 C s 57 -2.207379 2 C dyz
40 1.958968 2 C px 6 -1.796418 1 C s
29 -1.527114 1 C dzz 146 1.494463 7 H s
Vector 141 Occ=0.000000D+00 E= 3.470464D+00
MO Center= -9.5D-02, -8.9D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.945029 4 C s 6 2.572445 1 C s
101 -2.420887 4 C s 39 -2.165235 2 C s
146 -2.126883 7 H s 10 -1.708949 1 C s
27 1.669203 1 C dyy 109 -1.581701 4 C s
119 -1.486823 4 C dxx 176 -1.462353 10 H s
Vector 142 Occ=0.000000D+00 E= 3.502661D+00
MO Center= -4.4D-01, -8.2D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.488410 2 C s 105 -2.365650 4 C s
41 -1.764205 2 C py 40 -1.042316 2 C px
136 0.975326 6 H s 25 0.953950 1 C dxy
53 0.890785 2 C dxx 11 -0.880019 1 C px
126 0.836840 5 H s 6 -0.812882 1 C s
Vector 143 Occ=0.000000D+00 E= 3.529696D+00
MO Center= -1.1D+00, -4.0D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.859891 1 C s 43 2.687298 2 C s
39 -2.229362 2 C s 26 1.751430 1 C dxz
40 1.662480 2 C px 11 1.459203 1 C px
42 -1.261017 2 C pz 177 -1.069747 10 H s
20 -0.996207 1 C dxz 9 -0.843901 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.543119D+00
MO Center= -5.7D-01, -4.9D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.623450 4 C s 40 2.485564 2 C px
43 -2.446108 2 C s 10 2.114641 1 C s
42 1.967327 2 C pz 13 -1.836956 1 C pz
11 1.690863 1 C px 176 1.587421 10 H s
156 1.396190 8 H s 46 -1.351704 2 C pz
Vector 145 Occ=0.000000D+00 E= 3.564150D+00
MO Center= -3.8D-01, -7.3D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.637902 4 C s 176 2.504877 10 H s
39 2.399830 2 C s 109 2.315919 4 C s
41 -2.159664 2 C py 38 1.579914 2 C pz
55 1.412601 2 C dxz 166 1.383133 9 H s
107 -1.297334 4 C py 45 1.268760 2 C py
Vector 146 Occ=0.000000D+00 E= 3.593082D+00
MO Center= -1.8D-01, -5.8D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.187492 2 C s 43 3.112382 2 C s
14 -2.573201 1 C s 105 -2.095869 4 C s
55 1.729916 2 C dxz 57 -1.445981 2 C dyz
10 -1.406732 1 C s 6 1.366244 1 C s
44 -1.227267 2 C px 156 -1.204167 8 H s
Vector 147 Occ=0.000000D+00 E= 3.631985D+00
MO Center= -8.9D-02, -4.6D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.222024 2 C dxz 54 -1.842778 2 C dxy
176 1.773709 10 H s 6 -1.546809 1 C s
14 1.518642 1 C s 156 1.446523 8 H s
166 1.182789 9 H s 25 -1.089932 1 C dxy
49 -1.020126 2 C dxz 29 -0.993954 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.669246D+00
MO Center= -2.6D-01, -6.5D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.792419 2 C s 105 -2.793198 4 C s
107 -2.153222 4 C py 54 -1.995562 2 C dxy
109 1.867560 4 C s 41 -1.848381 2 C py
146 -1.811244 7 H s 166 -1.570006 9 H s
176 -1.484663 10 H s 40 1.407765 2 C px
Vector 149 Occ=0.000000D+00 E= 3.683805D+00
MO Center= -1.0D+00, -3.9D-01, -5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.940084 8 H s 9 -2.773001 1 C pz
13 -2.024465 1 C pz 54 1.675686 2 C dxy
29 -1.601424 1 C dzz 164 -1.571662 8 H pz
105 1.478951 4 C s 43 -1.434633 2 C s
157 1.329160 8 H s 26 1.313874 1 C dxz
Vector 150 Occ=0.000000D+00 E= 3.697174D+00
MO Center= -8.6D-01, -5.0D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.743913 9 H s 8 2.744142 1 C py
146 -2.298123 7 H s 12 2.258056 1 C py
28 -2.258098 1 C dyz 126 2.139684 5 H s
39 1.630583 2 C s 25 -1.330651 1 C dxy
174 1.201474 9 H pz 102 1.060791 4 C px
Vector 151 Occ=0.000000D+00 E= 3.806718D+00
MO Center= -1.9D-01, -7.1D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.192753 2 C s 14 -3.501336 1 C s
126 -3.493838 5 H s 101 2.987172 4 C s
120 2.800257 4 C dxy 109 -2.623178 4 C s
176 -2.371688 10 H s 146 -2.223006 7 H s
58 2.120225 2 C dzz 122 1.868656 4 C dyy
Vector 152 Occ=0.000000D+00 E= 3.820959D+00
MO Center= -1.6D+00, -4.3D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.770401 2 C s 109 -1.677031 4 C s
14 -1.543188 1 C s 176 -1.356452 10 H s
39 -1.295930 2 C s 136 -1.162456 6 H s
58 1.147498 2 C dzz 119 1.112298 4 C dxx
35 1.051072 2 C s 101 0.977719 4 C s
Vector 153 Occ=0.000000D+00 E= 3.853526D+00
MO Center= -8.9D-02, -1.1D+00, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.439095 2 C s 136 -4.034102 6 H s
109 -3.279510 4 C s 119 3.085629 4 C dxx
102 2.755647 4 C px 39 -2.467600 2 C s
14 -1.743687 1 C s 35 1.716125 2 C s
146 1.687888 7 H s 58 1.589697 2 C dzz
Vector 154 Occ=0.000000D+00 E= 3.939009D+00
MO Center= -1.0D+00, -7.6D-01, -6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.298049 2 C s 14 -3.320623 1 C s
39 1.773264 2 C s 109 -1.471613 4 C s
105 -1.459844 4 C s 176 -0.846265 10 H s
10 -0.779026 1 C s 177 -0.742916 10 H s
15 -0.736970 1 C px 7 0.626467 1 C px
Vector 155 Occ=0.000000D+00 E= 3.951485D+00
MO Center= -4.0D-01, -9.9D-01, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.707935 4 C s 10 1.623049 1 C s
11 1.284749 1 C px 14 -1.262733 1 C s
43 -1.205973 2 C s 40 1.094394 2 C px
146 0.868818 7 H s 110 -0.792483 4 C px
7 0.751161 1 C px 46 -0.685139 2 C pz
Vector 156 Occ=0.000000D+00 E= 3.982652D+00
MO Center= 3.5D-02, -1.7D+00, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.364223 1 C s 109 -1.093718 4 C s
11 -0.894789 1 C px 10 -0.845298 1 C s
131 -0.808160 5 H pz 134 0.640997 5 H pz
57 0.633618 2 C dyz 40 -0.606603 2 C px
108 -0.569148 4 C pz 136 -0.553147 6 H s
Vector 157 Occ=0.000000D+00 E= 4.029495D+00
MO Center= 9.3D-01, -1.6D+00, -1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.799176 2 C s 80 -1.975000 3 Cl s
109 -1.909435 4 C s 46 1.035959 2 C pz
14 -0.966164 1 C s 115 0.925715 4 C dxz
141 -0.913624 6 H pz 121 -0.855483 4 C dxz
144 0.776712 6 H pz 110 0.488848 4 C px
Vector 158 Occ=0.000000D+00 E= 4.045758D+00
MO Center= -1.1D+00, -7.5D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.003541 1 C s 39 -2.163295 2 C s
43 -2.123643 2 C s 105 1.883437 4 C s
35 1.219039 2 C s 64 1.063841 3 Cl s
11 -0.905940 1 C px 42 -0.844655 2 C pz
44 0.837579 2 C px 7 -0.744700 1 C px
Vector 159 Occ=0.000000D+00 E= 4.066330D+00
MO Center= -6.6D-01, -5.0D-01, -6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.089165 2 C s 14 1.049220 1 C s
42 1.034605 2 C pz 146 -0.881396 7 H s
183 -0.825848 10 H py 176 0.811819 10 H s
64 -0.790292 3 Cl s 54 0.756746 2 C dxy
136 0.751859 6 H s 177 0.698277 10 H s
Vector 160 Occ=0.000000D+00 E= 4.103698D+00
MO Center= -1.4D-01, -6.6D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.643722 2 C s 14 2.174696 1 C s
105 -2.151772 4 C s 43 -1.816203 2 C s
41 -1.484819 2 C py 176 1.074959 10 H s
35 -1.043928 2 C s 107 -0.989399 4 C py
58 -0.835684 2 C dzz 140 -0.742679 6 H py
Vector 161 Occ=0.000000D+00 E= 4.118190D+00
MO Center= -4.7D-01, -2.7D-01, -8.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.236444 2 C s 136 -1.483669 6 H s
40 1.222770 2 C px 119 1.167252 4 C dxx
146 0.961525 7 H s 102 0.903757 4 C px
166 0.819551 9 H s 179 0.760434 10 H px
109 -0.747144 4 C s 182 -0.689327 10 H px
Vector 162 Occ=0.000000D+00 E= 4.130600D+00
MO Center= -1.7D+00, -3.9D-02, -7.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.327570 1 C pz 43 1.012367 2 C s
39 -0.970276 2 C s 136 -0.879119 6 H s
10 0.841353 1 C s 151 0.831800 7 H pz
154 -0.820461 7 H pz 41 0.799283 2 C py
119 0.779404 4 C dxx 28 0.660744 1 C dyz
Vector 163 Occ=0.000000D+00 E= 4.147255D+00
MO Center= -1.9D-01, -5.0D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.710270 1 C s 43 -1.629515 2 C s
41 1.608398 2 C py 10 -1.111498 1 C s
40 -0.934650 2 C px 105 0.715259 4 C s
44 0.682289 2 C px 183 -0.680854 10 H py
182 0.657288 10 H px 180 0.619779 10 H py
Vector 164 Occ=0.000000D+00 E= 4.220739D+00
MO Center= -6.0D-01, -9.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.485905 2 C s 10 -1.567877 1 C s
40 -1.331115 2 C px 105 -1.330806 4 C s
12 1.223595 1 C py 107 -1.057562 4 C py
106 1.015908 4 C px 41 -0.994233 2 C py
14 -0.941845 1 C s 43 0.931001 2 C s
Vector 165 Occ=0.000000D+00 E= 4.281680D+00
MO Center= -5.0D-01, -8.0D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.861570 2 C s 43 4.309430 2 C s
105 -3.804853 4 C s 10 -1.878556 1 C s
126 1.752557 5 H s 80 -1.619989 3 Cl s
136 1.604272 6 H s 11 -1.369464 1 C px
109 -1.362036 4 C s 103 1.306638 4 C py
Vector 166 Occ=0.000000D+00 E= 4.321804D+00
MO Center= -1.3D+00, -8.9D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.655340 1 C s 14 2.712230 1 C s
39 -1.822237 2 C s 136 1.517458 6 H s
64 -1.444743 3 Cl s 156 -1.423059 8 H s
119 -1.337072 4 C dxx 105 1.329825 4 C s
166 -1.296004 9 H s 11 1.245453 1 C px
Vector 167 Occ=0.000000D+00 E= 4.566543D+00
MO Center= -1.4D-01, -4.6D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.413618 3 Cl s 14 3.792344 1 C s
63 3.250830 3 Cl s 80 -2.619269 3 Cl s
93 -2.137631 3 Cl dyy 95 -2.108506 3 Cl dzz
90 -2.077732 3 Cl dxx 62 -1.777485 3 Cl s
105 1.691180 4 C s 84 -1.559136 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.602079D+00
MO Center= 3.6D-01, 5.7D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.950035 3 Cl s 63 6.126000 3 Cl s
43 -4.352314 2 C s 90 -3.862625 3 Cl dxx
95 -3.817086 3 Cl dzz 93 -3.797525 3 Cl dyy
109 3.699698 4 C s 62 -3.302329 3 Cl s
87 -2.886808 3 Cl dyy 84 -2.868042 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.845339D+00
MO Center= -1.8D-01, -8.3D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.554955 2 C px 7 1.377340 1 C px
40 1.236786 2 C px 24 0.964905 1 C dxx
6 0.955294 1 C s 103 -0.906196 4 C py
105 -0.871114 4 C s 44 -0.845726 2 C px
53 -0.772550 2 C dxx 43 -0.727925 2 C s
Vector 170 Occ=0.000000D+00 E= 4.937348D+00
MO Center= 1.5D-01, -8.4D-01, -6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.767835 2 C s 14 -2.614685 1 C s
109 -1.613528 4 C s 101 -1.330834 4 C s
103 -1.205292 4 C py 119 -1.191450 4 C dxx
37 -1.183779 2 C py 56 1.068388 2 C dyy
122 -0.992020 4 C dyy 136 0.955761 6 H s
Vector 171 Occ=0.000000D+00 E= 4.999579D+00
MO Center= 2.5D-01, -1.5D+00, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.192862 4 C px 110 -1.096883 4 C px
137 0.971920 6 H s 139 0.879341 6 H px
44 0.868209 2 C px 126 0.840578 5 H s
127 -0.807427 5 H s 14 0.777854 1 C s
114 -0.708916 4 C dxy 43 -0.679672 2 C s
Vector 172 Occ=0.000000D+00 E= 5.018926D+00
MO Center= -1.5D+00, -6.7D-01, -5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.691247 2 C s 166 -1.221382 9 H s
9 -1.195864 1 C pz 22 1.131907 1 C dyz
80 -0.994382 3 Cl s 8 -0.927900 1 C py
64 0.721113 3 Cl s 20 0.699496 1 C dxz
170 -0.674249 9 H py 55 -0.659902 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.059721D+00
MO Center= -1.4D+00, -1.6D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.498486 2 C s 109 -2.337087 4 C s
8 1.365156 1 C py 146 -1.304640 7 H s
54 1.050375 2 C dxy 150 0.862037 7 H py
19 -0.818509 1 C dxy 9 -0.775483 1 C pz
14 -0.720869 1 C s 156 0.699547 8 H s
Vector 174 Occ=0.000000D+00 E= 8.718375D+00
MO Center= 2.5D-01, -9.1D-01, -3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.050724 2 C s 43 -5.468168 2 C s
101 5.125543 4 C s 35 4.058539 2 C s
105 3.499425 4 C s 14 2.791781 1 C s
50 -2.333426 2 C dyy 52 -2.309934 2 C dzz
47 -2.297850 2 C dxx 56 -2.286193 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.803487D+00
MO Center= -9.8D-01, -4.6D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.730181 1 C s 6 5.550969 1 C s
39 4.271232 2 C s 105 -3.309181 4 C s
35 2.834183 2 C s 18 -2.651960 1 C dxx
21 -2.639597 1 C dyy 23 -2.646476 1 C dzz
43 -2.632506 2 C s 27 -2.123503 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.836692D+00
MO Center= -3.0D-01, -8.0D-01, -3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.994602 2 C s 10 5.590608 1 C s
105 5.318536 4 C s 101 3.977939 4 C s
6 3.354224 1 C s 35 -2.937718 2 C s
113 -2.009920 4 C dxx 118 -2.003743 4 C dzz
116 -1.965829 4 C dyy 21 -1.848466 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441254D+01
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.012912 3 Cl s 63 4.800264 3 Cl s
61 -3.153935 3 Cl s 84 -2.577853 3 Cl dxx
87 -2.580887 3 Cl dyy 89 -2.578878 3 Cl dzz
90 -2.002677 3 Cl dxx 93 -1.989655 3 Cl dyy
95 -1.998047 3 Cl dzz 43 -1.585966 2 C s
Vector 178 Occ=0.000000D+00 E= 2.613321D+01
MO Center= 5.6D-01, 1.0D+00, 6.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.785128 3 Cl pz 67 2.761219 3 Cl pz
73 -1.984408 3 Cl pz 69 -1.958600 3 Cl py
66 -1.941603 3 Cl py 72 1.393109 3 Cl py
43 1.359949 2 C s 76 1.085528 3 Cl pz
39 -0.934654 2 C s 109 -0.908245 4 C s
Vector 179 Occ=0.000000D+00 E= 2.616477D+01
MO Center= 5.7D-01, 1.0D+00, 6.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.164726 3 Cl px 65 3.138251 3 Cl px
71 -2.257151 3 Cl px 69 -1.370096 3 Cl py
66 -1.358699 3 Cl py 74 1.236736 3 Cl px
72 0.978620 3 Cl py 77 -0.587227 3 Cl px
75 -0.543237 3 Cl py 109 -0.479315 4 C s
Vector 180 Occ=0.000000D+00 E= 2.726323D+01
MO Center= 5.5D-01, 9.9D-01, 6.2D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.578787 3 Cl py 69 2.574300 3 Cl py
67 2.095538 3 Cl pz 70 2.091614 3 Cl pz
39 1.999311 2 C s 72 -2.005498 3 Cl py
73 -1.633056 3 Cl pz 75 1.461884 3 Cl py
65 1.301423 3 Cl px 68 1.299282 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.466818D+01
MO Center= 4.7D-01, -1.4D+00, -2.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.741403 4 C s 101 5.671265 4 C s
43 -5.205850 2 C s 39 4.286304 2 C s
97 -4.099273 4 C s 14 3.207515 1 C s
116 -2.483759 4 C dyy 118 -2.495357 4 C dzz
113 -2.449846 4 C dxx 124 -2.400876 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.504237D+01
MO Center= -1.3D+00, -3.1D-01, -5.0D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.693064 1 C s 6 5.486264 1 C s
2 -4.140693 1 C s 39 4.144473 2 C s
43 -3.276637 2 C s 24 -2.554960 1 C dxx
18 -2.539704 1 C dxx 21 -2.505995 1 C dyy
23 -2.512132 1 C dzz 27 -2.446150 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533544D+01
MO Center= -1.8D-01, -4.9D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.306363 2 C s 10 -5.645221 1 C s
105 -5.063827 4 C s 35 3.907156 2 C s
31 -3.810086 2 C s 58 -2.927524 2 C dzz
53 -2.853645 2 C dxx 56 -2.831320 2 C dyy
52 -2.347724 2 C dzz 50 -2.321918 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214151D+02
MO Center= 5.7D-01, 1.0D+00, 6.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978673 3 Cl s 61 -1.764287 3 Cl s
59 -1.555370 3 Cl s 64 1.152105 3 Cl s
63 1.090230 3 Cl s 62 0.779023 3 Cl s
84 -0.618924 3 Cl dxx 87 -0.619528 3 Cl dyy
89 -0.619090 3 Cl dzz 90 -0.454819 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.979 0.992 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.980 0.985 0.992 0.995 0.980 0.983 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.909 0.990 0.990 0.986 0.971 0.973 0.855 0.862 0.959 0.900
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 38 37 39 40 40
overlap 0.853 0.884 0.895 0.587 0.845 0.550 0.898 0.744 0.575 0.748
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.648 0.891 0.972 0.969 0.981 0.976 0.966 0.972 0.990 0.985
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 56 55 57 58 59 60
overlap 0.966 0.955 0.985 0.979 0.918 0.926 0.982 0.984 0.995 0.992
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 67 69 70
overlap 0.977 0.930 0.911 0.953 0.960 0.836 0.689 0.562 0.857 0.858
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.890 0.843 0.976 0.978 0.913 0.918 0.994 0.991 0.890 0.884
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.984 0.991 0.992 0.994 0.994 0.991 0.976 0.991 0.988 0.992
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.984 0.993 0.992 0.992 0.988 0.995 0.992 0.923 0.924 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.995 0.998 0.997 0.993 0.952 0.947 0.927 0.963 0.936 0.971
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.902 0.902 0.997 0.997 0.996 0.997 0.999 1.000 0.999 0.997
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.997 0.999 0.999 0.997 0.988 0.983 0.946 0.929 0.925 0.963
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 141
overlap 0.958 0.998 0.989 0.942 0.972 0.914 0.908 0.853 0.896 0.804
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 142 143 144 145 146 147 148 149 150
overlap 0.996 0.812 0.980 0.874 0.879 0.973 0.996 0.972 0.985 0.996
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.994 0.962 0.962 0.879 0.801 0.870 0.954 0.972 0.983 0.970
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.986 0.999 0.987 0.952 0.959 0.994 0.954 0.963 0.954 0.818
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.807 0.968 0.985 0.946 0.871 0.877 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7559 (Exact = 0.7500)
center of mass
--------------
x = 0.08743155 y = 0.11223407 z = 0.13880787
moments of inertia (a.u.)
------------------
369.098352590019 -50.861173268648 -83.831927012416
-50.861173268648 297.559696753822 -103.330072612759
-83.831927012416 -103.330072612759 485.903046141215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.356212 -0.312297 0.742437 -0.786352
1 0 1 0 -0.640343 1.580568 -0.990527 -1.230384
1 0 0 1 -0.516195 -1.158411 -1.445905 2.088122
2 2 0 0 -23.808254 -76.747296 -75.039811 127.978853
2 1 1 0 -0.356573 -10.567511 -13.326667 23.537604
2 1 0 1 -0.049785 -22.804644 -23.173422 45.928281
2 0 2 0 -24.664352 -95.424864 -85.637161 156.397673
2 0 1 1 -0.671553 -26.797118 -25.139041 51.264606
2 0 0 2 -24.742629 -40.282313 -37.729500 53.269183
Line search:
step= 1.00 grad=-3.9D-04 hess= 3.7D-05 energy= -578.046881 mode=restrict
new step= 4.00 predicted energy= -578.047508
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.56108299 -0.30545049 -0.51401282
2 C 6.0000 -0.03834013 -0.29767140 -0.50548723
3 Cl 17.0000 0.53806295 1.00267230 0.68283272
4 C 6.0000 0.57257886 -1.58742976 -0.16324793
5 H 1.0000 -0.04589345 -2.34623007 0.28771290
6 H 1.0000 1.64422313 -1.68361402 -0.13979770
7 H 1.0000 -1.93054324 0.67394493 -0.80613550
8 H 1.0000 -1.95493567 -0.54863448 0.46729770
9 H 1.0000 -1.90892994 -1.05575107 -1.22433289
10 H 1.0000 0.34680632 0.06838478 -1.45346485
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 155.9386740472
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6313403227 -1.8704144119 3.1047215102
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2171.8
Time prior to 1st pass: 2171.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0412124889 -7.34D+02 8.13D-04 7.96D-03 2194.2
6.02D-04 5.07D-03
d= 0,ls=0.0,diis 2 -578.0466501314 -5.44D-03 1.85D-04 2.28D-04 2216.6
1.84D-04 4.01D-04
d= 0,ls=0.0,diis 3 -578.0472815691 -6.31D-04 1.21D-04 2.52D-05 2239.0
1.18D-04 8.31D-05
d= 0,ls=0.0,diis 4 -578.0474325521 -1.51D-04 3.77D-05 8.57D-06 2261.4
4.27D-05 1.16D-05
d= 0,ls=0.0,diis 5 -578.0474434275 -1.09D-05 1.44D-05 1.11D-06 2283.8
1.54D-05 1.33D-06
d= 0,ls=0.0,diis 6 -578.0474452286 -1.80D-06 2.38D-06 8.17D-08 2306.1
2.58D-06 9.79D-08
d= 0,ls=0.0,diis 7 -578.0474452815 -5.30D-08 1.41D-06 1.20D-08 2328.5
5.11D-07 7.14D-09
Total DFT energy = -578.047445281507
One electron energy = -1102.325525962480
Coulomb energy = 415.005790955270
Exchange-Corr. energy = -46.666384321545
Nuclear repulsion energy = 155.938674047248
Numeric. integr. density = 40.999993347955
Total iterative time = 156.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026543D+02
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411435 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061545D+01
MO Center= -3.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566540 2 C s 31 0.453174 2 C s
39 0.071839 2 C s 35 0.025174 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056881D+01
MO Center= 5.7D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453591 4 C s
105 0.050430 4 C s 101 0.031476 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054733D+01
MO Center= -1.6D+00, -3.1D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453568 1 C s
10 0.054703 1 C s 6 0.030672 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796069D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615731 3 Cl s 61 0.498387 3 Cl s
60 -0.327514 3 Cl s 59 -0.121972 3 Cl s
64 0.025116 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522092D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.941134 3 Cl py 67 0.746430 3 Cl pz
65 0.300997 3 Cl px 69 0.255145 3 Cl py
70 0.202361 3 Cl pz 68 0.081606 3 Cl px
72 0.034834 3 Cl py 73 0.027831 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514727D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.787103 3 Cl px 66 -0.736560 3 Cl py
67 0.610895 3 Cl pz 68 0.213274 3 Cl px
69 -0.199577 3 Cl py 70 0.165528 3 Cl pz
71 0.028433 3 Cl px 72 -0.026406 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514444D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.908253 3 Cl px 67 -0.777222 3 Cl pz
66 0.325960 3 Cl py 68 0.246096 3 Cl px
70 -0.210589 3 Cl pz 69 0.088322 3 Cl py
71 0.032739 3 Cl px 73 -0.028034 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.650662D-01
MO Center= 1.2D-01, 9.5D-02, 9.3D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.429650 3 Cl s 35 0.311110 2 C s
62 -0.251185 3 Cl s 101 0.164413 4 C s
6 0.146601 1 C s 64 0.140297 3 Cl s
61 -0.130585 3 Cl s 31 -0.108679 2 C s
105 0.091126 4 C s 80 0.087444 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.585726D-01
MO Center= 1.6D-02, 4.2D-02, 8.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.493618 3 Cl s 62 -0.287597 3 Cl s
6 -0.214023 1 C s 101 -0.212575 4 C s
64 0.192378 3 Cl s 35 -0.166661 2 C s
61 -0.149904 3 Cl s 105 -0.106144 4 C s
43 0.100027 2 C s 109 -0.095802 4 C s
Vector 11 Occ=1.000000D+00 E=-7.963829D-01
MO Center= -5.3D-01, -8.3D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.336713 1 C s 101 -0.337987 4 C s
105 -0.166579 4 C s 10 0.133429 1 C s
2 -0.119527 1 C s 97 0.117724 4 C s
36 -0.097806 2 C px 1 -0.078049 1 C s
96 0.076044 4 C s 145 0.069968 7 H s
Vector 12 Occ=1.000000D+00 E=-6.743302D-01
MO Center= -7.1D-02, -6.0D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334499 2 C s 101 -0.208763 4 C s
63 -0.162868 3 Cl s 6 -0.157403 1 C s
176 0.118666 10 H s 105 -0.114030 4 C s
175 0.111814 10 H s 31 -0.102383 2 C s
64 -0.101659 3 Cl s 62 0.097264 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.593819D-01
MO Center= 1.2D-02, -7.9D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.202411 4 C px 43 0.197214 2 C s
136 0.161762 6 H s 98 0.140696 4 C px
38 -0.136743 2 C pz 135 0.117624 6 H s
106 0.106146 4 C px 146 0.105161 7 H s
42 -0.101281 2 C pz 37 0.096420 2 C py
Vector 14 Occ=1.000000D+00 E=-5.271323D-01
MO Center= -4.8D-01, -2.7D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.177626 3 Cl py 64 0.160274 3 Cl s
9 -0.151245 1 C pz 38 -0.149391 2 C pz
166 0.131482 9 H s 8 -0.120368 1 C py
66 -0.116590 3 Cl py 42 -0.112165 2 C pz
102 -0.108749 4 C px 76 0.104686 3 Cl pz
Vector 15 Occ=1.000000D+00 E=-5.161285D-01
MO Center= -3.3D-01, -9.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.207027 4 C py 126 -0.168596 5 H s
99 0.141113 4 C py 37 -0.139081 2 C py
8 -0.133546 1 C py 36 0.133159 2 C px
125 -0.121382 5 H s 7 -0.108772 1 C px
107 0.107215 4 C py 41 -0.098506 2 C py
Vector 16 Occ=1.000000D+00 E=-4.493881D-01
MO Center= -8.4D-01, -3.4D-01, -2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.181542 8 H s 9 0.172145 1 C pz
43 0.147232 2 C s 76 -0.146176 3 Cl pz
155 0.135850 8 H s 13 0.132455 1 C pz
176 0.124200 10 H s 5 0.118997 1 C pz
8 -0.114439 1 C py 103 -0.113965 4 C py
Vector 17 Occ=1.000000D+00 E=-4.461021D-01
MO Center= -3.8D-01, -4.8D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.191950 2 C px 7 0.182781 1 C px
102 0.175312 4 C px 40 -0.150743 2 C px
146 -0.145913 7 H s 106 0.136779 4 C px
136 0.131476 6 H s 75 0.128629 3 Cl py
32 -0.123472 2 C px 3 0.120781 1 C px
Vector 18 Occ=1.000000D+00 E=-4.421094D-01
MO Center= -6.1D-01, -1.4D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.229537 3 Cl py 76 0.172503 3 Cl pz
166 -0.168238 9 H s 8 0.154836 1 C py
66 -0.147591 3 Cl py 37 -0.132981 2 C py
9 0.130832 1 C pz 12 0.123922 1 C py
165 -0.122977 9 H s 64 0.119420 3 Cl s
Vector 19 Occ=1.000000D+00 E=-3.648922D-01
MO Center= 4.2D-01, 7.2D-01, 5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.407408 3 Cl px 77 0.278377 3 Cl px
65 -0.250804 3 Cl px 75 -0.246016 3 Cl py
76 0.221972 3 Cl pz 71 0.190680 3 Cl px
78 -0.180857 3 Cl py 66 0.151021 3 Cl py
79 0.144092 3 Cl pz 67 -0.137224 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.583808D-01
MO Center= 4.2D-01, 8.1D-01, 4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.363810 3 Cl pz 74 -0.325125 3 Cl px
79 0.255679 3 Cl pz 77 -0.224599 3 Cl px
67 -0.222962 3 Cl pz 75 -0.213157 3 Cl py
65 0.199950 3 Cl px 73 0.169834 3 Cl pz
71 -0.152532 3 Cl px 78 -0.141146 3 Cl py
Vector 21 Occ=1.000000D+00 E=-2.872425D-01
MO Center= 5.3D-01, -1.1D+00, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.383358 4 C pz 104 0.349248 4 C pz
75 0.244412 3 Cl py 100 0.228398 4 C pz
78 0.171652 3 Cl py 107 0.163473 4 C py
80 -0.159723 3 Cl s 66 -0.145229 3 Cl py
103 0.145396 4 C py 43 0.136089 2 C s
Vector 22 Occ=0.000000D+00 E=-3.263809D-03
MO Center= -7.9D-01, -1.2D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.131732 1 C s 109 3.602369 4 C s
43 -3.141776 2 C s 178 -1.718218 10 H s
128 -1.500872 5 H s 168 -1.495106 9 H s
44 1.312065 2 C px 46 -1.007226 2 C pz
138 -0.927306 6 H s 148 -0.868466 7 H s
Vector 23 Occ=0.000000D+00 E= 1.362044D-02
MO Center= -4.3D-01, -1.1D+00, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.478332 2 C s 14 -4.071191 1 C s
178 -3.481001 10 H s 128 2.524216 5 H s
109 -1.925106 4 C s 158 1.234712 8 H s
46 -0.894084 2 C pz 15 -0.782304 1 C px
45 0.621642 2 C py 110 0.606014 4 C px
Vector 24 Occ=0.000000D+00 E= 1.608989D-02
MO Center= 2.5D-01, -1.2D+00, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.325370 1 C s 109 -3.306714 4 C s
138 3.080749 6 H s 148 -2.016598 7 H s
168 -1.152125 9 H s 128 1.084216 5 H s
110 -1.046498 4 C px 158 -0.926929 8 H s
16 0.584106 1 C py 43 -0.483569 2 C s
Vector 25 Occ=0.000000D+00 E= 2.981502D-02
MO Center= -1.8D+00, -7.9D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.630627 9 H s 158 -2.889300 8 H s
138 -2.168135 6 H s 148 -2.138459 7 H s
128 1.852275 5 H s 110 1.424783 4 C px
178 1.393281 10 H s 44 -1.278747 2 C px
17 1.030817 1 C pz 16 0.872789 1 C py
Vector 26 Occ=0.000000D+00 E= 3.968021D-02
MO Center= -2.3D-01, -8.1D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.813771 2 C s 14 -4.388430 1 C s
138 3.746379 6 H s 109 -3.631360 4 C s
128 -3.276432 5 H s 80 -3.153240 3 Cl s
178 -3.011400 10 H s 168 2.391929 9 H s
110 -1.701845 4 C px 111 -1.696970 4 C py
Vector 27 Occ=0.000000D+00 E= 4.789184D-02
MO Center= -6.7D-01, 9.0D-02, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.603010 2 C s 109 -8.244960 4 C s
148 4.341089 7 H s 14 -3.770999 1 C s
158 -3.509250 8 H s 128 2.838601 5 H s
45 -2.657719 2 C py 110 2.496086 4 C px
80 2.341500 3 Cl s 44 -1.663852 2 C px
Vector 28 Occ=0.000000D+00 E= 4.878988D-02
MO Center= -6.2D-02, 2.7D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.140758 5 H s 14 3.084176 1 C s
80 -3.037225 3 Cl s 138 -2.995149 6 H s
148 2.253759 7 H s 46 2.041724 2 C pz
168 -2.011415 9 H s 110 1.671029 4 C px
158 -1.672139 8 H s 178 1.452767 10 H s
Vector 29 Occ=0.000000D+00 E= 7.219239D-02
MO Center= -8.0D-02, -6.2D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.292164 2 C s 109 -11.736867 4 C s
14 -10.890690 1 C s 15 -3.939492 1 C px
45 -3.811520 2 C py 178 3.776938 10 H s
46 3.560811 2 C pz 168 -3.270162 9 H s
44 -3.029178 2 C px 111 -2.824940 4 C py
Vector 30 Occ=0.000000D+00 E= 8.397657D-02
MO Center= -3.4D-01, -6.2D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.695932 2 C s 109 -8.221432 4 C s
45 -4.515010 2 C py 111 -3.135808 4 C py
14 -3.031636 1 C s 158 2.503023 8 H s
16 2.326977 1 C py 148 -1.609625 7 H s
80 1.450257 3 Cl s 128 -1.423552 5 H s
Vector 31 Occ=0.000000D+00 E= 9.192447D-02
MO Center= -4.8D-01, -2.7D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.921772 2 C s 14 -11.043227 1 C s
44 -5.131000 2 C px 15 -4.356643 1 C px
80 -2.302598 3 Cl s 178 1.500454 10 H s
168 -1.437599 9 H s 128 1.342060 5 H s
109 -1.333079 4 C s 17 -1.148568 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.071291D-01
MO Center= -1.4D-01, 4.1D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.591393 2 C s 109 -10.351547 4 C s
14 -7.842556 1 C s 45 -3.964163 2 C py
168 3.443062 9 H s 15 -3.231952 1 C px
111 -2.951276 4 C py 158 -2.443453 8 H s
16 2.392050 1 C py 17 2.317662 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.144598D-01
MO Center= 1.0D-01, -6.4D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.489022 2 C s 14 -3.002631 1 C s
128 -2.886846 5 H s 80 -2.444958 3 Cl s
44 -2.333388 2 C px 45 2.302948 2 C py
158 2.212224 8 H s 109 1.886997 4 C s
16 -1.819305 1 C py 46 1.782809 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.261239D-01
MO Center= -1.0D-01, -5.2D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.457367 4 C s 14 -16.782390 1 C s
44 -11.496909 2 C px 45 6.710431 2 C py
43 -6.464845 2 C s 15 -6.083148 1 C px
111 5.676535 4 C py 46 -4.766747 2 C pz
158 -4.132251 8 H s 80 3.542448 3 Cl s
Vector 35 Occ=0.000000D+00 E= 1.270837D-01
MO Center= 4.9D-01, -4.2D-02, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.839796 2 C pz 43 4.314455 2 C s
109 -3.853998 4 C s 17 -2.896612 1 C pz
158 2.904811 8 H s 80 -2.580428 3 Cl s
112 -2.345989 4 C pz 81 2.300394 3 Cl px
16 2.014489 1 C py 168 -1.862563 9 H s
Vector 36 Occ=0.000000D+00 E= 1.300872D-01
MO Center= -1.0D+00, -1.0D+00, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.629012 1 C s 44 7.027079 2 C px
111 -3.965233 4 C py 128 -3.910543 5 H s
43 -3.623626 2 C s 46 -2.655209 2 C pz
178 -2.530907 10 H s 15 2.436645 1 C px
168 -2.366955 9 H s 112 2.090914 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.322580D-01
MO Center= 6.1D-02, 1.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.651596 2 C s 80 -12.239304 3 Cl s
109 -7.433309 4 C s 46 6.706348 2 C pz
14 -5.471028 1 C s 45 4.342421 2 C py
83 3.420413 3 Cl pz 17 -2.942145 1 C pz
15 -2.202518 1 C px 82 2.117230 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.378600D-01
MO Center= 2.2D-01, 5.6D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.996783 5 H s 44 4.638960 2 C px
110 -4.049830 4 C px 111 -3.998189 4 C py
168 3.826393 9 H s 43 -3.325884 2 C s
138 2.785034 6 H s 45 2.465628 2 C py
15 2.147466 1 C px 82 -1.921456 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.504301D-01
MO Center= -2.6D-01, -6.3D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.651059 1 C s 43 -8.923903 2 C s
178 6.449539 10 H s 46 4.810662 2 C pz
128 -3.756777 5 H s 44 3.585774 2 C px
111 -3.405552 4 C py 15 2.978155 1 C px
109 -2.826269 4 C s 45 -2.429201 2 C py
Vector 40 Occ=0.000000D+00 E= 1.514111D-01
MO Center= 4.2D-02, -6.3D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.740068 2 C s 14 -8.041565 1 C s
138 -6.490268 6 H s 110 6.015914 4 C px
148 5.866494 7 H s 16 -3.284421 1 C py
111 -2.485278 4 C py 178 -2.477930 10 H s
109 -2.157132 4 C s 15 2.070717 1 C px
Vector 41 Occ=0.000000D+00 E= 1.598072D-01
MO Center= 8.0D-02, -5.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.036123 4 C s 14 -13.850011 1 C s
43 -6.187236 2 C s 44 -5.957172 2 C px
15 -4.556965 1 C px 111 4.251650 4 C py
46 3.560413 2 C pz 17 -3.338088 1 C pz
148 -3.289637 7 H s 178 3.011009 10 H s
Vector 42 Occ=0.000000D+00 E= 1.676387D-01
MO Center= 6.5D-02, -1.0D+00, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.717592 2 C s 14 -16.479823 1 C s
109 -11.584351 4 C s 138 8.576578 6 H s
110 -6.962113 4 C px 128 -6.676869 5 H s
111 -4.333455 4 C py 178 -3.775777 10 H s
15 -3.744953 1 C px 44 2.494718 2 C px
Vector 43 Occ=0.000000D+00 E= 1.844775D-01
MO Center= -9.2D-01, -9.8D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.456620 2 C s 109 -27.345393 4 C s
14 -10.000694 1 C s 110 8.113903 4 C px
45 -6.783494 2 C py 148 6.197408 7 H s
46 5.297803 2 C pz 128 5.034384 5 H s
158 -4.753672 8 H s 111 -3.978465 4 C py
Vector 44 Occ=0.000000D+00 E= 1.916284D-01
MO Center= -1.3D+00, -6.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.276280 2 C s 14 -18.081372 1 C s
80 -12.494322 3 Cl s 168 7.018532 9 H s
109 -6.233015 4 C s 44 -5.492953 2 C px
46 3.902219 2 C pz 15 -3.744508 1 C px
158 -3.577017 8 H s 17 3.367430 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.157755D-01
MO Center= -8.0D-01, -4.3D-01, -2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.642947 4 C s 14 -4.495594 1 C s
44 -4.177012 2 C px 80 4.130538 3 Cl s
46 -4.068878 2 C pz 111 2.997344 4 C py
45 2.901032 2 C py 15 -2.810167 1 C px
178 -2.723008 10 H s 127 2.334887 5 H s
Vector 46 Occ=0.000000D+00 E= 2.222592D-01
MO Center= -4.2D-01, -7.6D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.682376 2 C s 14 -26.233013 1 C s
109 -21.829180 4 C s 44 -10.836353 2 C px
45 -7.603796 2 C py 15 -7.120083 1 C px
80 6.143470 3 Cl s 110 4.902419 4 C px
178 4.468418 10 H s 39 -3.397991 2 C s
Vector 47 Occ=0.000000D+00 E= 2.378034D-01
MO Center= -4.7D-01, -1.8D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.510018 3 Cl s 109 -13.020164 4 C s
43 -9.924872 2 C s 45 -8.257785 2 C py
14 6.918604 1 C s 46 -4.078235 2 C pz
44 3.487434 2 C px 167 -3.403655 9 H s
82 -3.285966 3 Cl py 111 -3.241259 4 C py
Vector 48 Occ=0.000000D+00 E= 2.450525D-01
MO Center= -9.4D-02, -7.6D-01, -4.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.748531 1 C s 109 -5.756371 4 C s
110 5.619342 4 C px 43 5.074370 2 C s
137 -3.980433 6 H s 138 -3.990477 6 H s
105 3.504862 4 C s 147 2.976445 7 H s
16 -2.664365 1 C py 45 -2.584125 2 C py
Vector 49 Occ=0.000000D+00 E= 2.703196D-01
MO Center= 9.8D-02, -6.8D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.906846 2 C s 14 -15.374780 1 C s
109 -8.223894 4 C s 80 -6.882585 3 Cl s
177 -4.484254 10 H s 110 -3.906485 4 C px
44 3.619549 2 C px 111 -3.449785 4 C py
15 -3.185712 1 C px 178 -3.107790 10 H s
Vector 50 Occ=0.000000D+00 E= 2.962683D-01
MO Center= -2.3D-01, -5.9D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.596496 1 C s 109 -7.370422 4 C s
43 -5.693126 2 C s 44 4.633418 2 C px
15 4.539877 1 C px 45 -4.269373 2 C py
39 -4.081840 2 C s 105 3.788975 4 C s
110 3.165593 4 C px 111 -2.929959 4 C py
Vector 51 Occ=0.000000D+00 E= 3.135198D-01
MO Center= -6.7D-01, -5.3D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.806868 2 C s 14 -27.011277 1 C s
109 -14.149633 4 C s 10 -8.781349 1 C s
39 7.657424 2 C s 105 -3.760923 4 C s
127 3.642695 5 H s 147 3.544480 7 H s
148 3.514194 7 H s 178 -3.447710 10 H s
Vector 52 Occ=0.000000D+00 E= 3.366914D-01
MO Center= -7.2D-01, -3.4D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.133081 2 C s 109 -20.944938 4 C s
80 -16.236139 3 Cl s 14 7.689347 1 C s
177 -6.300392 10 H s 157 -5.823042 8 H s
111 -4.808954 4 C py 46 4.377742 2 C pz
167 -3.749305 9 H s 178 -3.654498 10 H s
Vector 53 Occ=0.000000D+00 E= 4.160869D-01
MO Center= -1.1D-01, -5.4D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.205121 4 C s 43 -3.594658 2 C s
101 -3.313507 4 C s 10 -3.054227 1 C s
167 2.113484 9 H s 107 1.943171 4 C py
119 -1.904764 4 C dxx 168 1.817816 9 H s
124 -1.718311 4 C dzz 122 -1.669678 4 C dyy
Vector 54 Occ=0.000000D+00 E= 4.227939D-01
MO Center= -3.0D-01, 1.4D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.231721 2 C s 14 -9.052895 1 C s
10 -6.317536 1 C s 44 -3.487995 2 C px
109 -3.375143 4 C s 80 -3.260206 3 Cl s
39 -2.564190 2 C s 6 2.455807 1 C s
105 -1.688031 4 C s 46 1.507744 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.356491D-01
MO Center= -9.7D-02, 4.5D-01, 4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.220143 3 Cl s 39 -3.729457 2 C s
105 3.583869 4 C s 109 -3.510688 4 C s
44 3.231591 2 C px 110 -2.717567 4 C px
138 2.619195 6 H s 46 -2.235339 2 C pz
128 -1.947894 5 H s 157 1.817650 8 H s
Vector 56 Occ=0.000000D+00 E= 4.423925D-01
MO Center= -2.3D-01, -3.2D-01, -5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.873553 2 C s 109 -18.117138 4 C s
14 -7.868639 1 C s 10 -6.110598 1 C s
45 -5.059273 2 C py 46 3.633822 2 C pz
111 -2.814501 4 C py 178 2.456241 10 H s
147 2.225789 7 H s 137 2.063598 6 H s
Vector 57 Occ=0.000000D+00 E= 4.585511D-01
MO Center= -8.4D-02, -4.1D-01, -4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.887093 5 H s 10 3.804209 1 C s
39 -3.744434 2 C s 43 3.530068 2 C s
110 3.296702 4 C px 109 -2.431236 4 C s
138 -2.376235 6 H s 147 -2.335938 7 H s
105 2.165304 4 C s 14 2.012970 1 C s
Vector 58 Occ=0.000000D+00 E= 4.738240D-01
MO Center= -1.3D-01, -5.6D-02, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.894389 2 C s 105 -5.810986 4 C s
17 2.429760 1 C pz 158 -2.245672 8 H s
39 1.957764 2 C s 101 1.917710 4 C s
64 -1.901872 3 Cl s 80 -1.753895 3 Cl s
157 -1.649725 8 H s 42 1.561030 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.904057D-01
MO Center= -5.0D-02, 5.6D-01, 8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.202793 1 C s 109 7.194179 4 C s
39 -5.706590 2 C s 43 -2.858219 2 C s
14 -2.831806 1 C s 44 -2.761898 2 C px
6 -2.010868 1 C s 78 -1.631787 3 Cl py
35 1.609345 2 C s 45 1.601683 2 C py
Vector 60 Occ=0.000000D+00 E= 5.008481D-01
MO Center= 2.6D-01, 4.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.198072 1 C s 39 -5.127651 2 C s
43 4.847194 2 C s 14 -3.423325 1 C s
138 -2.386516 6 H s 110 2.350568 4 C px
6 -1.992959 1 C s 40 1.898609 2 C px
137 -1.888784 6 H s 77 -1.877153 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.102367D-01
MO Center= -1.5D-01, -1.6D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.995952 2 C s 39 -11.202733 2 C s
109 -8.282611 4 C s 46 6.967899 2 C pz
10 6.038302 1 C s 80 -5.999054 3 Cl s
14 -4.556563 1 C s 35 3.160217 2 C s
178 2.722696 10 H s 45 -2.030966 2 C py
Vector 62 Occ=0.000000D+00 E= 5.268657D-01
MO Center= -9.0D-02, -2.9D-01, -6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.006218 2 C s 14 -6.372900 1 C s
178 -2.960358 10 H s 109 2.929290 4 C s
110 -2.890705 4 C px 80 -2.699707 3 Cl s
46 -2.548490 2 C pz 128 -2.519663 5 H s
138 2.431386 6 H s 177 -2.326873 10 H s
Vector 63 Occ=0.000000D+00 E= 5.300678D-01
MO Center= 4.6D-01, -4.6D-02, 4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.432766 1 C s 43 -6.840969 2 C s
44 4.912016 2 C px 39 -4.817140 2 C s
105 3.914508 4 C s 80 3.802771 3 Cl s
10 -3.632186 1 C s 109 -2.248318 4 C s
111 -2.215808 4 C py 15 2.097608 1 C px
Vector 64 Occ=0.000000D+00 E= 5.401069D-01
MO Center= 3.2D-01, -1.1D+00, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.582675 4 C s 109 -6.500473 4 C s
80 3.603838 3 Cl s 101 -2.798662 4 C s
138 2.644520 6 H s 39 -2.511751 2 C s
10 2.420825 1 C s 64 -2.167393 3 Cl s
45 -2.143410 2 C py 43 -1.744902 2 C s
Vector 65 Occ=0.000000D+00 E= 5.543426D-01
MO Center= -2.0D-01, -3.3D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.598913 2 C s 10 -4.693856 1 C s
43 3.285052 2 C s 14 3.167945 1 C s
177 -2.666518 10 H s 80 -2.646613 3 Cl s
158 -2.486908 8 H s 35 -2.122487 2 C s
109 -2.034479 4 C s 105 2.009467 4 C s
Vector 66 Occ=0.000000D+00 E= 5.752867D-01
MO Center= -1.3D-01, -1.0D+00, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.133181 2 C s 14 -13.424140 1 C s
105 -7.980190 4 C s 10 -7.737417 1 C s
109 -6.344591 4 C s 64 -4.072601 3 Cl s
15 -3.905579 1 C px 44 -3.886653 2 C px
127 2.969305 5 H s 167 2.757524 9 H s
Vector 67 Occ=0.000000D+00 E= 5.766675D-01
MO Center= 3.6D-02, -9.7D-01, 7.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.688165 2 C s 80 -5.644453 3 Cl s
39 -4.813035 2 C s 64 2.855157 3 Cl s
105 2.153585 4 C s 109 -2.088311 4 C s
127 -1.777579 5 H s 41 1.735536 2 C py
46 1.740062 2 C pz 82 1.699765 3 Cl py
Vector 68 Occ=0.000000D+00 E= 5.854636D-01
MO Center= -6.2D-01, -7.1D-01, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.191381 2 C s 14 4.044053 1 C s
105 -3.908652 4 C s 177 -2.861093 10 H s
10 2.792393 1 C s 44 2.765742 2 C px
80 -2.703923 3 Cl s 167 -2.685438 9 H s
168 2.412989 9 H s 35 -2.184308 2 C s
Vector 69 Occ=0.000000D+00 E= 5.891072D-01
MO Center= -1.4D+00, 1.5D-01, -6.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.058667 1 C s 147 -3.161724 7 H s
6 -2.873262 1 C s 44 2.843960 2 C px
14 2.729662 1 C s 11 -2.628994 1 C px
39 -2.529407 2 C s 148 2.411884 7 H s
15 2.284141 1 C px 24 -1.989213 1 C dxx
Vector 70 Occ=0.000000D+00 E= 6.087075D-01
MO Center= -9.0D-01, -4.3D-01, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.800101 2 C s 43 -7.482349 2 C s
14 6.540312 1 C s 109 5.189583 4 C s
44 3.227713 2 C px 13 2.796786 1 C pz
80 -2.799641 3 Cl s 35 -2.384507 2 C s
177 -2.270270 10 H s 157 -2.170329 8 H s
Vector 71 Occ=0.000000D+00 E= 6.097875D-01
MO Center= -1.0D+00, -5.9D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.577494 4 C s 157 3.138986 8 H s
39 -2.866253 2 C s 10 -2.602651 1 C s
12 2.300168 1 C py 127 -1.929966 5 H s
147 -1.871117 7 H s 158 -1.868355 8 H s
13 -1.858334 1 C pz 148 1.483565 7 H s
Vector 72 Occ=0.000000D+00 E= 6.197725D-01
MO Center= 2.1D-01, -7.2D-01, -3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.899765 2 C s 14 7.640162 1 C s
39 -7.387937 2 C s 10 6.424691 1 C s
105 3.092059 4 C s 137 -3.003496 6 H s
106 2.886740 4 C px 177 2.269489 10 H s
35 2.036479 2 C s 167 -2.016777 9 H s
Vector 73 Occ=0.000000D+00 E= 6.287788D-01
MO Center= -1.2D-01, -5.1D-02, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.423969 2 C s 39 13.618821 2 C s
109 -12.388926 4 C s 14 -8.942630 1 C s
10 -8.328648 1 C s 64 -5.861056 3 Cl s
177 -4.901926 10 H s 105 -3.762541 4 C s
11 -3.459786 1 C px 35 -2.599038 2 C s
Vector 74 Occ=0.000000D+00 E= 6.548945D-01
MO Center= -6.6D-02, -1.1D+00, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.138778 1 C s 43 -9.879340 2 C s
10 6.941027 1 C s 80 4.568716 3 Cl s
64 -3.978381 3 Cl s 127 -3.436797 5 H s
44 2.799000 2 C px 137 2.808084 6 H s
110 -2.635459 4 C px 167 -2.419879 9 H s
Vector 75 Occ=0.000000D+00 E= 6.768443D-01
MO Center= 2.2D-02, -3.3D-01, -1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.942758 2 C s 109 -11.027852 4 C s
10 8.977748 1 C s 64 -6.683625 3 Cl s
157 -4.070944 8 H s 105 -3.785632 4 C s
40 3.478281 2 C px 177 -3.491374 10 H s
14 -3.176265 1 C s 44 -3.149830 2 C px
Vector 76 Occ=0.000000D+00 E= 6.890794D-01
MO Center= 6.4D-02, -5.7D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.901072 4 C s 105 10.091822 4 C s
39 -7.950592 2 C s 80 6.962443 3 Cl s
45 -5.370540 2 C py 41 4.501570 2 C py
107 4.251613 4 C py 64 -4.068028 3 Cl s
10 -3.531964 1 C s 40 -2.973162 2 C px
Vector 77 Occ=0.000000D+00 E= 7.316296D-01
MO Center= -8.6D-01, -2.9D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.916608 1 C s 80 -8.137807 3 Cl s
44 4.118709 2 C px 157 -4.115648 8 H s
10 -3.993570 1 C s 39 4.010492 2 C s
64 3.669364 3 Cl s 15 3.432355 1 C px
11 -3.386939 1 C px 147 -3.092364 7 H s
Vector 78 Occ=0.000000D+00 E= 7.374540D-01
MO Center= -2.9D-01, -3.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.493086 2 C s 39 -19.101854 2 C s
109 -14.289135 4 C s 14 -8.508480 1 C s
10 7.002841 1 C s 105 6.782412 4 C s
80 -6.099945 3 Cl s 35 5.646344 2 C s
58 3.431076 2 C dzz 177 -3.233870 10 H s
Vector 79 Occ=0.000000D+00 E= 7.961720D-01
MO Center= -1.5D-01, -5.0D-02, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.488945 2 C s 39 -9.148435 2 C s
14 -8.971401 1 C s 10 4.932980 1 C s
80 -3.541722 3 Cl s 35 2.524179 2 C s
64 2.394523 3 Cl s 109 -2.071457 4 C s
11 1.997669 1 C px 15 -1.948915 1 C px
Vector 80 Occ=0.000000D+00 E= 8.105584D-01
MO Center= -1.3D-01, -3.3D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.049344 4 C s 105 -3.445149 4 C s
43 -3.300984 2 C s 10 3.008287 1 C s
40 2.834763 2 C px 106 -2.387407 4 C px
12 2.323671 1 C py 39 1.750867 2 C s
107 -1.706869 4 C py 136 1.646183 6 H s
Vector 81 Occ=0.000000D+00 E= 8.539411D-01
MO Center= -3.1D-01, -4.5D-01, 3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.365128 2 C s 109 -2.535113 4 C s
14 -2.461884 1 C s 10 2.159737 1 C s
39 -2.133600 2 C s 42 -1.259668 2 C pz
41 1.225511 2 C py 13 1.082289 1 C pz
136 -1.054798 6 H s 6 -1.017940 1 C s
Vector 82 Occ=0.000000D+00 E= 8.785027D-01
MO Center= 2.2D-01, 8.3D-02, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.493250 3 Cl s 43 5.690634 2 C s
39 -5.329544 2 C s 80 -3.655627 3 Cl s
63 -2.792863 3 Cl s 105 -2.553019 4 C s
90 -1.766888 3 Cl dxx 78 -1.574962 3 Cl py
10 1.449413 1 C s 95 -1.447439 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.086616D-01
MO Center= -4.8D-01, -7.3D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.957994 2 C s 10 -4.269876 1 C s
64 -2.923412 3 Cl s 109 -2.546385 4 C s
40 -2.379412 2 C px 14 2.057033 1 C s
106 1.785654 4 C px 44 1.473352 2 C px
35 -1.463206 2 C s 11 -1.426687 1 C px
Vector 84 Occ=0.000000D+00 E= 9.381375D-01
MO Center= -4.8D-01, -9.3D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.683485 2 C s 10 5.576829 1 C s
43 -4.943079 2 C s 109 3.247631 4 C s
40 2.528558 2 C px 106 -2.238954 4 C px
11 1.595453 1 C px 35 1.558167 2 C s
136 1.318423 6 H s 6 -1.266232 1 C s
Vector 85 Occ=0.000000D+00 E= 9.900522D-01
MO Center= 2.7D-02, -9.2D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.310527 3 Cl s 109 -3.128139 4 C s
105 2.998324 4 C s 10 -2.945926 1 C s
39 -2.407171 2 C s 40 -1.843026 2 C px
11 -1.242849 1 C px 14 1.172050 1 C s
146 -1.169148 7 H s 156 1.129701 8 H s
Vector 86 Occ=0.000000D+00 E= 1.012543D+00
MO Center= -2.9D-01, -7.7D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.385418 1 C s 64 -3.317224 3 Cl s
39 -2.738416 2 C s 42 2.160727 2 C pz
6 -2.119362 1 C s 43 1.762923 2 C s
14 -1.703052 1 C s 40 -1.663500 2 C px
107 1.584454 4 C py 27 -1.370282 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.029127D+00
MO Center= -1.1D-02, -1.1D+00, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.180477 4 C s 39 -4.421754 2 C s
42 -3.525723 2 C pz 41 3.353397 2 C py
106 -2.278563 4 C px 176 -1.782142 10 H s
177 -1.717314 10 H s 40 1.458317 2 C px
43 1.423523 2 C s 107 1.366858 4 C py
Vector 88 Occ=0.000000D+00 E= 1.061887D+00
MO Center= -2.9D-01, -4.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.675029 2 C s 64 -6.234379 3 Cl s
105 -2.973161 4 C s 43 -2.572740 2 C s
63 2.030015 3 Cl s 35 -1.957566 2 C s
80 1.936389 3 Cl s 42 1.926140 2 C pz
46 -1.638702 2 C pz 109 1.584394 4 C s
Vector 89 Occ=0.000000D+00 E= 1.092078D+00
MO Center= -5.1D-01, -6.4D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.345989 2 C s 105 -4.809792 4 C s
14 -2.963047 1 C s 109 -1.970914 4 C s
41 -1.526017 2 C py 46 1.448367 2 C pz
80 -1.433873 3 Cl s 110 -1.375874 4 C px
107 -1.350964 4 C py 64 1.335689 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.103507D+00
MO Center= -5.9D-01, -7.5D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.098654 4 C s 43 -2.832972 2 C s
39 2.710936 2 C s 41 -2.011874 2 C py
12 1.973350 1 C py 64 -1.969804 3 Cl s
40 1.907703 2 C px 146 -1.819674 7 H s
105 -1.690518 4 C s 10 1.566025 1 C s
Vector 91 Occ=0.000000D+00 E= 1.151926D+00
MO Center= -6.9D-01, -5.2D-01, -4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.518818 2 C pz 13 -4.021535 1 C pz
39 3.228192 2 C s 105 -2.804377 4 C s
10 -2.660225 1 C s 176 1.658107 10 H s
14 -1.614244 1 C s 35 -1.481755 2 C s
17 1.446002 1 C pz 158 -1.437979 8 H s
Vector 92 Occ=0.000000D+00 E= 1.182168D+00
MO Center= -7.8D-01, -4.0D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.047706 2 C s 39 7.544914 2 C s
10 -5.363483 1 C s 14 -5.158234 1 C s
105 -4.665128 4 C s 64 -3.824632 3 Cl s
109 -3.264826 4 C s 27 2.525013 1 C dyy
6 2.472498 1 C s 80 -2.421508 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.193752D+00
MO Center= -4.7D-01, -5.1D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.342383 2 C s 41 -4.092668 2 C py
12 2.656793 1 C py 101 -2.423652 4 C s
10 -1.836444 1 C s 64 -1.677363 3 Cl s
119 -1.681141 4 C dxx 122 -1.629672 4 C dyy
43 -1.620157 2 C s 42 1.442632 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.225630D+00
MO Center= -5.0D-01, -7.3D-01, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.368707 1 C s 43 -3.194734 2 C s
64 3.028612 3 Cl s 41 -2.249804 2 C py
39 -1.954641 2 C s 42 -1.840857 2 C pz
6 -1.696944 1 C s 109 1.693925 4 C s
12 1.522271 1 C py 29 -1.461699 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.235440D+00
MO Center= -3.6D-01, -7.6D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.162896 4 C s 43 -7.089167 2 C s
101 -4.628678 4 C s 119 -3.574781 4 C dxx
124 -2.949904 4 C dzz 109 2.930088 4 C s
10 -2.877145 1 C s 122 -2.255419 4 C dyy
46 -2.203787 2 C pz 64 1.721999 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.278855D+00
MO Center= -4.4D-01, -9.2D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.022353 2 C s 39 7.836943 2 C s
105 -7.684652 4 C s 14 -7.259042 1 C s
10 -6.974293 1 C s 107 -3.961305 4 C py
11 -3.008199 1 C px 109 -2.927806 4 C s
41 -2.264050 2 C py 27 1.985030 1 C dyy
Vector 97 Occ=0.000000D+00 E= 1.297820D+00
MO Center= -4.3D-01, -8.4D-01, -4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.029249 1 C s 105 -8.773159 4 C s
109 8.000756 4 C s 39 7.006525 2 C s
43 -5.687741 2 C s 41 -3.290769 2 C py
40 3.270237 2 C px 11 3.082463 1 C px
29 -2.899989 1 C dzz 107 -2.875585 4 C py
Vector 98 Occ=0.000000D+00 E= 1.316308D+00
MO Center= -8.7D-02, -8.2D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.075262 2 C s 14 -3.313230 1 C s
40 -3.030694 2 C px 10 -2.687387 1 C s
41 -2.405393 2 C py 109 -2.264282 4 C s
11 -1.988206 1 C px 127 1.936573 5 H s
110 1.912944 4 C px 64 1.770871 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.331572D+00
MO Center= -8.1D-01, -4.0D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.664530 2 C s 40 -2.935751 2 C px
64 -2.782307 3 Cl s 105 2.359371 4 C s
10 -2.307093 1 C s 44 2.029820 2 C px
41 1.991316 2 C py 58 -1.909169 2 C dzz
35 -1.857026 2 C s 109 -1.784311 4 C s
Vector 100 Occ=0.000000D+00 E= 1.344731D+00
MO Center= -5.7D-01, -6.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.238229 2 C s 39 -5.741614 2 C s
109 -4.363793 4 C s 14 -3.675570 1 C s
40 2.878863 2 C px 58 2.128484 2 C dzz
35 1.985027 2 C s 44 -1.957855 2 C px
6 1.877160 1 C s 41 1.862886 2 C py
Vector 101 Occ=0.000000D+00 E= 1.380508D+00
MO Center= -6.7D-01, -4.8D-01, -5.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.142299 2 C s 10 2.524346 1 C s
24 -2.379976 1 C dxx 136 2.289075 6 H s
11 -2.275458 1 C px 119 -2.148388 4 C dxx
6 -2.105006 1 C s 14 -1.894049 1 C s
27 -1.846981 1 C dyy 146 1.572153 7 H s
Vector 102 Occ=0.000000D+00 E= 1.395947D+00
MO Center= -7.2D-01, -4.7D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.067334 3 Cl s 14 2.017007 1 C s
43 1.786584 2 C s 10 -1.740037 1 C s
105 -1.731404 4 C s 119 1.718829 4 C dxx
101 1.359206 4 C s 147 -1.338841 7 H s
109 1.322054 4 C s 136 -1.263380 6 H s
Vector 103 Occ=0.000000D+00 E= 1.418377D+00
MO Center= -3.5D-01, -6.6D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.691693 2 C s 10 -5.530258 1 C s
6 3.102039 1 C s 146 -2.937072 7 H s
27 2.734274 1 C dyy 80 -2.535015 3 Cl s
101 2.432678 4 C s 119 2.437944 4 C dxx
57 2.351246 2 C dyz 105 -2.201642 4 C s
Vector 104 Occ=0.000000D+00 E= 1.451597D+00
MO Center= -1.1D-01, -8.3D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.864590 2 C s 40 4.008410 2 C px
6 3.753845 1 C s 14 -3.620878 1 C s
29 3.284104 1 C dzz 10 -3.237778 1 C s
24 3.018643 1 C dxx 44 -2.695998 2 C px
109 -2.624319 4 C s 39 -2.267385 2 C s
Vector 105 Occ=0.000000D+00 E= 1.482316D+00
MO Center= -1.0D+00, -3.1D-01, -8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.816265 2 C s 39 8.153453 2 C s
10 -4.881163 1 C s 109 -4.646527 4 C s
14 -3.443938 1 C s 80 -3.178289 3 Cl s
177 -2.957250 10 H s 105 -2.676287 4 C s
28 -2.604761 1 C dyz 156 -2.418526 8 H s
Vector 106 Occ=0.000000D+00 E= 1.488088D+00
MO Center= -3.9D-01, -8.1D-01, -4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.210758 2 C s 43 -7.109403 2 C s
109 4.422691 4 C s 12 2.878661 1 C py
146 -2.680019 7 H s 35 -2.505095 2 C s
126 2.204780 5 H s 10 -2.170905 1 C s
56 -2.122500 2 C dyy 120 -1.888144 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.502788D+00
MO Center= 3.3D-02, -1.2D+00, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.396307 1 C s 43 6.944503 2 C s
14 -6.503373 1 C s 6 -3.836552 1 C s
29 -3.236411 1 C dzz 105 -2.546505 4 C s
24 -2.505795 1 C dxx 27 -2.407945 1 C dyy
39 -2.330999 2 C s 35 2.190238 2 C s
Vector 108 Occ=0.000000D+00 E= 1.516308D+00
MO Center= -4.6D-01, -5.6D-01, -6.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.328571 2 C s 109 -6.274191 4 C s
105 4.580155 4 C s 156 2.907488 8 H s
176 -2.886590 10 H s 166 -2.823210 9 H s
26 2.597067 1 C dxz 42 -2.492063 2 C pz
177 -2.480390 10 H s 13 -2.211502 1 C pz
Vector 109 Occ=0.000000D+00 E= 1.529664D+00
MO Center= -5.6D-01, -7.8D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.687432 1 C s 39 -8.488931 2 C s
43 7.376948 2 C s 6 -4.324492 1 C s
35 3.781517 2 C s 14 -3.413596 1 C s
56 3.238651 2 C dyy 29 -3.172535 1 C dzz
58 3.173421 2 C dzz 27 -2.964186 1 C dyy
Vector 110 Occ=0.000000D+00 E= 1.572985D+00
MO Center= -1.1D-01, -9.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.490512 4 C s 14 4.789841 1 C s
109 -3.846218 4 C s 122 -3.307761 4 C dyy
124 -2.656984 4 C dzz 10 2.528768 1 C s
166 2.382001 9 H s 57 2.213394 2 C dyz
28 -1.965784 1 C dyz 101 -1.972376 4 C s
Vector 111 Occ=0.000000D+00 E= 1.595759D+00
MO Center= -9.0D-01, -4.3D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.353373 2 C s 10 -10.108159 1 C s
43 -7.586498 2 C s 109 6.040137 4 C s
105 -4.910895 4 C s 35 -4.073755 2 C s
53 -3.639002 2 C dxx 58 -3.585624 2 C dzz
56 -3.440793 2 C dyy 14 -3.290894 1 C s
Vector 112 Occ=0.000000D+00 E= 1.615840D+00
MO Center= -7.0D-01, -3.4D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.228289 2 C s 105 -4.794272 4 C s
10 3.777218 1 C s 176 -3.360252 10 H s
109 -3.302903 4 C s 55 -3.059617 2 C dxz
14 -2.915155 1 C s 39 2.929312 2 C s
177 -2.842468 10 H s 26 -2.703658 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.639451D+00
MO Center= -9.3D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.113436 2 C s 43 -10.398157 2 C s
14 10.185010 1 C s 105 -6.333099 4 C s
35 -5.479079 2 C s 58 -4.704501 2 C dzz
109 3.970821 4 C s 176 3.962243 10 H s
56 -3.441342 2 C dyy 53 -3.053159 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.711115D+00
MO Center= -4.4D-01, -9.0D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.385433 1 C s 6 -4.940462 1 C s
136 -4.886403 6 H s 109 4.529081 4 C s
43 -4.343002 2 C s 119 4.322294 4 C dxx
27 -4.240410 1 C dyy 64 4.130812 3 Cl s
146 3.423903 7 H s 39 -2.992701 2 C s
Vector 115 Occ=0.000000D+00 E= 1.775903D+00
MO Center= -4.7D-02, -3.7D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.507975 1 C s 64 5.465468 3 Cl s
126 -4.366456 5 H s 80 -4.191714 3 Cl s
101 3.354578 4 C s 6 3.139078 1 C s
54 2.990969 2 C dxy 120 2.991507 4 C dxy
53 -2.768537 2 C dxx 122 2.610795 4 C dyy
Vector 116 Occ=0.000000D+00 E= 1.822918D+00
MO Center= 3.5D-01, 4.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.657863 3 Cl s 39 -7.023182 2 C s
80 -5.218783 3 Cl s 93 -4.459957 3 Cl dyy
95 -4.463953 3 Cl dzz 90 -4.423102 3 Cl dxx
53 3.168130 2 C dxx 35 3.111122 2 C s
101 -2.701854 4 C s 109 2.568534 4 C s
Vector 117 Occ=0.000000D+00 E= 2.352586D+00
MO Center= 3.7D-01, 8.2D-01, 6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.010937 1 C s 74 1.840631 3 Cl px
109 -1.842628 4 C s 71 -1.653888 3 Cl px
77 -1.092254 3 Cl px 39 0.975008 2 C s
44 0.974262 2 C px 75 -0.954546 3 Cl py
72 0.851601 3 Cl py 136 -0.751335 6 H s
Vector 118 Occ=0.000000D+00 E= 2.368058D+00
MO Center= 5.2D-01, 9.8D-01, 6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.558015 2 C s 39 -2.178956 2 C s
76 1.660999 3 Cl pz 73 -1.493173 3 Cl pz
75 -1.232842 3 Cl py 109 -1.130748 4 C s
80 -1.124334 3 Cl s 72 1.100471 3 Cl py
79 -1.015264 3 Cl pz 105 1.001230 4 C s
Vector 119 Occ=0.000000D+00 E= 2.452169D+00
MO Center= 4.3D-01, 8.0D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.322413 2 C s 43 2.618977 2 C s
10 -2.171747 1 C s 14 -2.029360 1 C s
105 -1.751877 4 C s 109 -1.021182 4 C s
85 0.962025 3 Cl dxy 6 0.917868 1 C s
46 0.865577 2 C pz 176 -0.717281 10 H s
Vector 120 Occ=0.000000D+00 E= 2.469230D+00
MO Center= 4.7D-01, 8.9D-01, 5.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.865029 2 C s 105 -2.093534 4 C s
109 -1.597892 4 C s 80 -1.384521 3 Cl s
10 1.239280 1 C s 86 -0.855315 3 Cl dxz
107 -0.847413 4 C py 41 -0.781312 2 C py
85 0.756407 3 Cl dxy 46 0.721808 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.484433D+00
MO Center= 4.5D-01, 7.4D-01, 5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.657110 3 Cl s 109 -1.612332 4 C s
75 1.473934 3 Cl py 76 1.244986 3 Cl pz
42 1.212729 2 C pz 45 -1.205077 2 C py
72 -1.094924 3 Cl py 73 -0.919372 3 Cl pz
88 -0.784887 3 Cl dyz 86 -0.763634 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.535823D+00
MO Center= 1.3D-01, 6.4D-01, 4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.714679 1 C s 40 1.638922 2 C px
43 -1.561830 2 C s 39 -1.343326 2 C s
86 -1.143849 3 Cl dxz 156 -1.095876 8 H s
92 0.924155 3 Cl dxz 101 -0.926307 4 C s
126 0.917438 5 H s 166 0.911087 9 H s
Vector 123 Occ=0.000000D+00 E= 2.580669D+00
MO Center= 4.6D-01, 6.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.482532 2 C s 39 3.299017 2 C s
14 2.371135 1 C s 109 1.806048 4 C s
41 -1.174171 2 C py 105 -1.013641 4 C s
95 0.978738 3 Cl dzz 136 0.920622 6 H s
64 -0.908346 3 Cl s 89 -0.811768 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.645751D+00
MO Center= -9.1D-01, -1.5D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.214032 2 C s 109 -2.751477 4 C s
39 -2.702278 2 C s 146 -2.594804 7 H s
176 2.562604 10 H s 14 -2.287979 1 C s
156 2.015094 8 H s 13 -1.909129 1 C pz
42 1.572168 2 C pz 166 -1.426879 9 H s
Vector 125 Occ=0.000000D+00 E= 2.726085D+00
MO Center= 2.1D-05, -5.6D-01, 1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.606936 3 Cl s 109 3.718899 4 C s
126 2.913383 5 H s 43 -2.870625 2 C s
39 -2.018740 2 C s 166 -1.953137 9 H s
136 1.727855 6 H s 41 -1.678488 2 C py
101 -1.554745 4 C s 63 -1.419316 3 Cl s
Vector 126 Occ=0.000000D+00 E= 2.737918D+00
MO Center= 5.3D-02, -2.0D-02, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.959983 3 Cl s 136 -2.213137 6 H s
39 -1.850578 2 C s 166 1.839494 9 H s
43 -1.705077 2 C s 14 1.285128 1 C s
42 -1.258602 2 C pz 94 1.256256 3 Cl dyz
101 1.131358 4 C s 109 -1.034546 4 C s
Vector 127 Occ=0.000000D+00 E= 2.785766D+00
MO Center= -2.1D-02, -1.0D+00, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.505694 5 H s 64 -2.194902 3 Cl s
166 1.936932 9 H s 43 1.712580 2 C s
106 1.505572 4 C px 39 1.227130 2 C s
128 -1.229297 5 H s 136 -1.188906 6 H s
109 -1.161025 4 C s 12 0.980417 1 C py
Vector 128 Occ=0.000000D+00 E= 2.848529D+00
MO Center= 4.6D-02, -6.3D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.730175 6 H s 146 -2.776148 7 H s
106 -2.115008 4 C px 12 1.733752 1 C py
39 -1.669845 2 C s 110 1.654845 4 C px
101 -1.559535 4 C s 138 -1.351733 6 H s
142 -1.238636 6 H px 135 -1.092028 6 H s
Vector 129 Occ=0.000000D+00 E= 2.866762D+00
MO Center= 2.9D-02, -1.1D+00, -1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.170959 1 C s 14 -2.083956 1 C s
64 -1.399498 3 Cl s 156 -1.323049 8 H s
104 -1.255002 4 C pz 126 0.976613 5 H s
110 -0.952705 4 C px 138 0.883645 6 H s
100 0.877233 4 C pz 106 0.807037 4 C px
Vector 130 Occ=0.000000D+00 E= 2.941790D+00
MO Center= -1.4D-01, -3.4D-01, -6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.988749 10 H s 156 -2.479428 8 H s
126 -2.127283 5 H s 43 1.885967 2 C s
35 -1.583692 2 C s 184 1.559180 10 H pz
14 -1.421769 1 C s 42 1.386960 2 C pz
101 1.364451 4 C s 175 -1.313272 10 H s
Vector 131 Occ=0.000000D+00 E= 2.979444D+00
MO Center= -6.0D-01, -8.4D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.925133 2 C s 14 6.473391 1 C s
166 3.160519 9 H s 109 2.694243 4 C s
10 -2.269831 1 C s 126 2.224066 5 H s
156 2.204048 8 H s 101 -1.977710 4 C s
146 1.879245 7 H s 6 -1.824820 1 C s
Vector 132 Occ=0.000000D+00 E= 3.027809D+00
MO Center= -3.2D-01, -7.4D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.482195 1 C s 156 -2.101668 8 H s
126 1.836094 5 H s 122 -1.215560 4 C dyy
105 -1.091990 4 C s 166 -1.096689 9 H s
43 1.075354 2 C s 36 0.958687 2 C px
123 0.962172 4 C dyz 101 -0.911228 4 C s
Vector 133 Occ=0.000000D+00 E= 3.152138D+00
MO Center= -4.8D-01, -5.7D-01, -4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.562866 7 H s 105 -1.994431 4 C s
10 -1.900633 1 C s 136 1.861018 6 H s
109 1.380667 4 C s 12 -1.233564 1 C py
43 -1.192385 2 C s 126 0.828823 5 H s
25 0.718407 1 C dxy 177 0.697180 10 H s
Vector 134 Occ=0.000000D+00 E= 3.205779D+00
MO Center= -9.8D-01, -5.5D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.573446 2 C s 166 -2.113994 9 H s
176 1.773952 10 H s 42 1.355096 2 C pz
156 1.310270 8 H s 13 -1.207612 1 C pz
28 1.170540 1 C dyz 64 -1.145115 3 Cl s
80 -1.056733 3 Cl s 26 0.944532 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.231349D+00
MO Center= -8.6D-01, -4.6D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.949114 8 H s 109 -1.780684 4 C s
43 1.753534 2 C s 14 -1.308554 1 C s
146 -1.224208 7 H s 10 -0.950438 1 C s
26 0.950256 1 C dxz 176 -0.808543 10 H s
12 0.727225 1 C py 27 0.712933 1 C dyy
Vector 136 Occ=0.000000D+00 E= 3.262123D+00
MO Center= 2.3D-01, -1.4D+00, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.854093 5 H s 43 2.226947 2 C s
64 -1.769197 3 Cl s 121 1.492400 4 C dxz
166 1.435258 9 H s 120 -1.326626 4 C dxy
105 -1.215533 4 C s 115 -1.046852 4 C dxz
39 0.986203 2 C s 123 0.937640 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.289310D+00
MO Center= 2.6D-01, -1.4D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.899525 1 C s 109 2.450965 4 C s
43 -2.122630 2 C s 39 -1.896053 2 C s
120 -1.625280 4 C dxy 40 1.573855 2 C px
176 -1.526106 10 H s 106 -1.231649 4 C px
14 1.215355 1 C s 42 -1.215406 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.348463D+00
MO Center= 1.5D-01, -9.5D-01, -2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.927788 2 C s 109 -1.923120 4 C s
10 -1.808856 1 C s 42 -1.391691 2 C pz
101 -1.336451 4 C s 126 1.284889 5 H s
41 -1.223594 2 C py 80 -1.209922 3 Cl s
123 1.178624 4 C dyz 35 1.154410 2 C s
Vector 139 Occ=0.000000D+00 E= 3.409896D+00
MO Center= -7.7D-03, -1.0D+00, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.619380 4 C s 10 -2.273309 1 C s
39 -2.177403 2 C s 109 -2.053086 4 C s
43 2.021210 2 C s 35 1.150385 2 C s
137 1.091521 6 H s 156 1.093579 8 H s
28 0.997605 1 C dyz 146 0.926603 7 H s
Vector 140 Occ=0.000000D+00 E= 3.425079D+00
MO Center= -9.2D-02, -7.6D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.928977 4 C s 6 3.130956 1 C s
10 -2.333988 1 C s 146 -2.341566 7 H s
156 -2.083147 8 H s 41 2.068511 2 C py
27 2.010094 1 C dyy 29 1.730514 1 C dzz
107 1.496285 4 C py 120 -1.287599 4 C dxy
Vector 141 Occ=0.000000D+00 E= 3.441769D+00
MO Center= -7.4D-01, -4.7D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.149936 2 C s 10 4.091362 1 C s
43 -3.432336 2 C s 11 2.573470 1 C px
109 2.352496 4 C s 40 1.881355 2 C px
7 1.378956 1 C px 126 -1.345324 5 H s
57 -1.334405 2 C dyz 29 -1.155563 1 C dzz
Vector 142 Occ=0.000000D+00 E= 3.484538D+00
MO Center= -3.0D-01, -5.4D-01, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.559016 2 C s 136 -2.367429 6 H s
101 2.270679 4 C s 119 1.870494 4 C dxx
57 1.540238 2 C dyz 126 -1.486867 5 H s
10 -1.355803 1 C s 41 1.342628 2 C py
38 1.260574 2 C pz 176 1.241531 10 H s
Vector 143 Occ=0.000000D+00 E= 3.515849D+00
MO Center= -1.3D+00, -4.0D-01, -4.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.718689 2 C s 42 2.626653 2 C pz
109 2.052609 4 C s 176 1.912654 10 H s
26 -1.667070 1 C dxz 105 -1.597107 4 C s
39 1.478106 2 C s 13 -1.407123 1 C pz
41 -1.304493 2 C py 20 1.176331 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.524727D+00
MO Center= -5.5D-01, -4.7D-01, -4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.272488 2 C s 10 3.038884 1 C s
40 2.688559 2 C px 11 2.069055 1 C px
43 1.170935 2 C s 14 -1.137716 1 C s
24 1.136268 1 C dxx 41 1.130105 2 C py
105 1.122248 4 C s 53 -1.060936 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.561742D+00
MO Center= -5.4D-01, -5.4D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.974614 4 C s 109 2.898876 4 C s
39 2.707274 2 C s 176 2.401970 10 H s
41 -2.128683 2 C py 107 -1.753194 4 C py
40 1.719523 2 C px 38 1.639241 2 C pz
45 1.425420 2 C py 58 -1.368788 2 C dzz
Vector 146 Occ=0.000000D+00 E= 3.584883D+00
MO Center= -4.9D-01, -5.2D-01, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.685017 2 C s 105 -1.977785 4 C s
14 -1.888888 1 C s 10 -1.844267 1 C s
55 1.502132 2 C dxz 57 -1.508701 2 C dyz
156 -1.444827 8 H s 9 1.424291 1 C pz
43 1.391961 2 C s 41 -1.258282 2 C py
Vector 147 Occ=0.000000D+00 E= 3.636591D+00
MO Center= -1.4D-01, -4.6D-01, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.252883 2 C dxz 54 2.151913 2 C dxy
176 -1.488994 10 H s 6 1.429383 1 C s
25 1.269021 1 C dxy 166 -1.271967 9 H s
26 -1.096940 1 C dxz 156 -1.048305 8 H s
48 -0.999835 2 C dxy 105 0.985348 4 C s
Vector 148 Occ=0.000000D+00 E= 3.654076D+00
MO Center= -4.5D-01, -5.1D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.553419 10 H s 166 2.470886 9 H s
6 -2.261349 1 C s 146 2.190292 7 H s
105 2.103934 4 C s 39 -1.919721 2 C s
107 1.886790 4 C py 35 -1.840599 2 C s
27 -1.770237 1 C dyy 54 1.613862 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.688162D+00
MO Center= -9.5D-01, -3.5D-01, -5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.898144 8 H s 9 -2.765044 1 C pz
13 -2.045712 1 C pz 54 1.662495 2 C dxy
26 1.551942 1 C dxz 164 -1.488837 8 H pz
166 -1.492448 9 H s 43 -1.467510 2 C s
28 1.441814 1 C dyz 29 -1.440854 1 C dzz
Vector 150 Occ=0.000000D+00 E= 3.707897D+00
MO Center= -9.5D-01, -4.5D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.155762 9 H s 8 2.889730 1 C py
146 -2.782649 7 H s 12 2.317875 1 C py
126 2.158927 5 H s 28 -1.756807 1 C dyz
25 -1.378909 1 C dxy 156 1.257619 8 H s
43 -1.250399 2 C s 29 -1.238567 1 C dzz
Vector 151 Occ=0.000000D+00 E= 3.774104D+00
MO Center= -1.3D-01, -6.4D-01, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.780840 2 C s 14 -4.157855 1 C s
109 -3.915118 4 C s 101 3.209085 4 C s
126 -2.905698 5 H s 176 -2.879939 10 H s
119 2.611678 4 C dxx 136 -2.483322 6 H s
58 2.402416 2 C dzz 39 -2.215446 2 C s
Vector 152 Occ=0.000000D+00 E= 3.810472D+00
MO Center= -1.2D+00, -7.1D-01, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.019809 2 C s 102 1.812996 4 C px
136 -1.676437 6 H s 109 -1.474436 4 C s
126 1.217502 5 H s 120 -1.194128 4 C dxy
146 1.159082 7 H s 119 0.980637 4 C dxx
123 0.968608 4 C dyz 122 -0.858788 4 C dyy
Vector 153 Occ=0.000000D+00 E= 3.838759D+00
MO Center= -7.1D-01, -8.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.941595 6 H s 102 -2.352295 4 C px
43 -2.178224 2 C s 119 -2.110207 4 C dxx
109 1.893895 4 C s 146 -1.826552 7 H s
39 1.455690 2 C s 120 1.439628 4 C dxy
8 1.203719 1 C py 54 1.159768 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.924708D+00
MO Center= -3.7D-01, -1.2D+00, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.440910 2 C s 109 -1.676644 4 C s
14 -1.354862 1 C s 39 1.307235 2 C s
10 -1.107111 1 C s 105 -0.735119 4 C s
176 -0.667699 10 H s 106 0.633042 4 C px
25 -0.613824 1 C dxy 127 0.578945 5 H s
Vector 155 Occ=0.000000D+00 E= 3.944600D+00
MO Center= -3.1D-01, -9.7D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.880171 1 C s 43 -1.391751 2 C s
11 -1.220245 1 C px 105 1.213489 4 C s
146 -0.864413 7 H s 7 -0.858911 1 C px
40 -0.829055 2 C px 10 -0.749776 1 C s
15 0.711273 1 C px 157 -0.709644 8 H s
Vector 156 Occ=0.000000D+00 E= 3.960547D+00
MO Center= 4.7D-02, -1.8D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.505405 2 C s 14 -1.993874 1 C s
131 0.845849 5 H pz 57 -0.825330 2 C dyz
80 -0.810095 3 Cl s 134 -0.741515 5 H pz
39 0.716476 2 C s 108 0.607885 4 C pz
176 -0.596589 10 H s 130 0.542302 5 H py
Vector 157 Occ=0.000000D+00 E= 3.978851D+00
MO Center= 7.9D-01, -1.6D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.366464 2 C s 80 -1.619112 3 Cl s
109 -1.518102 4 C s 46 1.049087 2 C pz
141 -0.900649 6 H pz 121 -0.883005 4 C dxz
110 0.825736 4 C px 115 0.792592 4 C dxz
144 0.790381 6 H pz 39 -0.705682 2 C s
Vector 158 Occ=0.000000D+00 E= 4.051956D+00
MO Center= -1.5D+00, -5.9D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.590025 1 C s 39 -1.913587 2 C s
105 1.703853 4 C s 43 -1.463098 2 C s
35 1.176284 2 C s 64 1.102334 3 Cl s
42 -1.000105 2 C pz 11 -0.909576 1 C px
58 0.834414 2 C dzz 176 -0.825620 10 H s
Vector 159 Occ=0.000000D+00 E= 4.059935D+00
MO Center= -7.2D-01, -3.3D-01, -7.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.814731 1 C s 43 -1.509976 2 C s
136 1.160789 6 H s 146 -1.010539 7 H s
42 0.884052 2 C pz 54 0.874420 2 C dxy
183 -0.830461 10 H py 176 0.767528 10 H s
106 -0.695652 4 C px 180 0.682661 10 H py
Vector 160 Occ=0.000000D+00 E= 4.088781D+00
MO Center= 8.4D-02, -9.8D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.719320 2 C s 105 -2.236804 4 C s
14 1.855195 1 C s 43 -1.781136 2 C s
107 -1.310242 4 C py 41 -1.185562 2 C py
176 1.059587 10 H s 35 -0.971898 2 C s
101 0.976717 4 C s 140 -0.815334 6 H py
Vector 161 Occ=0.000000D+00 E= 4.119278D+00
MO Center= -4.4D-01, -1.8D-01, -9.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.658633 2 C s 136 -1.560869 6 H s
119 1.280721 4 C dxx 41 1.146615 2 C py
40 1.054363 2 C px 166 0.914456 9 H s
101 0.809157 4 C s 102 0.800775 4 C px
146 0.794149 7 H s 142 0.680108 6 H px
Vector 162 Occ=0.000000D+00 E= 4.133029D+00
MO Center= -1.6D+00, 2.2D-02, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.120237 2 C py 13 1.094812 1 C pz
105 0.978322 4 C s 39 -0.953451 2 C s
42 -0.832364 2 C pz 151 0.813347 7 H pz
154 -0.802385 7 H pz 28 0.719678 1 C dyz
176 -0.609657 10 H s 26 -0.582774 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.145485D+00
MO Center= -3.9D-01, -3.2D-01, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.563497 1 C s 41 -1.434624 2 C py
40 1.287421 2 C px 43 1.089568 2 C s
39 -1.047676 2 C s 14 -1.019496 1 C s
182 -0.787845 10 H px 179 0.697435 10 H px
13 0.675117 1 C pz 183 0.625881 10 H py
Vector 164 Occ=0.000000D+00 E= 4.201209D+00
MO Center= -7.0D-01, -8.4D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.112618 2 C s 12 1.266227 1 C py
10 -1.252602 1 C s 14 -1.066843 1 C s
136 -1.024930 6 H s 40 -0.999436 2 C px
107 -0.954470 4 C py 119 0.840094 4 C dxx
106 0.792597 4 C px 43 0.712544 2 C s
Vector 165 Occ=0.000000D+00 E= 4.261128D+00
MO Center= -4.1D-01, -9.0D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.517002 2 C s 105 -3.554670 4 C s
43 3.100286 2 C s 126 1.845808 5 H s
10 -1.732119 1 C s 136 1.595813 6 H s
103 1.334551 4 C py 35 -1.164197 2 C s
11 -1.145456 1 C px 41 -1.108930 2 C py
Vector 166 Occ=0.000000D+00 E= 4.317238D+00
MO Center= -1.4D+00, -7.7D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.260788 1 C s 14 2.463710 1 C s
64 -1.553114 3 Cl s 136 1.465586 6 H s
156 -1.335388 8 H s 119 -1.310884 4 C dxx
39 -1.290633 2 C s 11 1.227479 1 C px
105 1.203988 4 C s 166 -1.158179 9 H s
Vector 167 Occ=0.000000D+00 E= 4.532952D+00
MO Center= -3.1D-01, -7.8D-01, -3.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.810000 1 C s 80 -2.662090 3 Cl s
64 2.561422 3 Cl s 43 2.432209 2 C s
63 1.544947 3 Cl s 105 1.192988 4 C s
177 -1.186153 10 H s 93 -1.059094 3 Cl dyy
95 -1.039950 3 Cl dzz 44 1.009117 2 C px
Vector 168 Occ=0.000000D+00 E= 4.602853D+00
MO Center= 4.8D-01, 8.6D-01, 5.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.078242 3 Cl s 63 6.744945 3 Cl s
90 -4.283306 3 Cl dxx 93 -4.237077 3 Cl dyy
95 -4.234655 3 Cl dzz 43 -3.985763 2 C s
62 -3.652299 3 Cl s 109 3.662015 4 C s
84 -3.174254 3 Cl dxx 87 -3.181805 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.814770D+00
MO Center= -1.3D-01, -9.7D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.582591 2 C px 7 1.317062 1 C px
40 1.317015 2 C px 103 -1.228326 4 C py
6 0.939105 1 C s 37 -0.938640 2 C py
24 0.917885 1 C dxx 44 -0.911741 2 C px
122 -0.871029 4 C dyy 102 0.775497 4 C px
Vector 170 Occ=0.000000D+00 E= 4.912675D+00
MO Center= 3.6D-01, -1.5D+00, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.833050 2 C s 14 -1.653037 1 C s
114 1.004264 4 C dxy 103 -0.987573 4 C py
102 -0.968826 4 C px 136 0.969227 6 H s
127 0.895064 5 H s 109 -0.846756 4 C s
39 -0.833090 2 C s 110 0.781482 4 C px
Vector 171 Occ=0.000000D+00 E= 4.944218D+00
MO Center= 2.3D-01, -6.5D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.914578 2 C s 14 -1.706892 1 C s
64 1.151002 3 Cl s 177 -1.084453 10 H s
109 -1.061613 4 C s 101 -1.034928 4 C s
119 -1.017410 4 C dxx 80 -0.998169 3 Cl s
56 0.913140 2 C dyy 102 0.886248 4 C px
Vector 172 Occ=0.000000D+00 E= 5.026798D+00
MO Center= -1.7D+00, -6.3D-01, -5.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.519701 2 C s 9 -1.345040 1 C pz
166 -1.230833 9 H s 22 1.157892 1 C dyz
80 -0.913644 3 Cl s 8 -0.828667 1 C py
20 0.826139 1 C dxz 156 0.802098 8 H s
55 -0.780649 2 C dxz 64 0.699738 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.060545D+00
MO Center= -1.6D+00, -5.6D-02, -4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.402848 2 C s 109 -2.329126 4 C s
8 1.451252 1 C py 146 -1.348169 7 H s
54 1.082513 2 C dxy 150 0.900482 7 H py
19 -0.828013 1 C dxy 9 -0.760518 1 C pz
156 0.743790 8 H s 14 -0.687406 1 C s
Vector 174 Occ=0.000000D+00 E= 8.665347D+00
MO Center= 4.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.310489 4 C s 105 5.223649 4 C s
39 4.332761 2 C s 43 -3.846899 2 C s
113 -2.884735 4 C dxx 116 -2.887249 4 C dyy
118 -2.869437 4 C dzz 35 2.570603 2 C s
14 2.368530 1 C s 119 -2.113707 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.793442D+00
MO Center= -3.1D-01, -4.6D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.031197 2 C s 35 4.711979 2 C s
105 -4.006212 4 C s 6 3.612130 1 C s
43 -3.194122 2 C s 47 -2.624773 2 C dxx
52 -2.603604 2 C dzz 50 -2.565960 2 C dyy
58 -2.500938 2 C dzz 53 -2.483927 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.820854D+00
MO Center= -1.2D+00, -4.1D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.638206 1 C s 6 5.421317 1 C s
39 -4.557659 2 C s 21 -2.818570 1 C dyy
23 -2.822102 1 C dzz 18 -2.758950 1 C dxx
105 2.678234 4 C s 27 -2.462825 1 C dyy
29 -2.451686 1 C dzz 24 -2.355003 1 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441260D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.030641 3 Cl s 63 4.802485 3 Cl s
61 -3.154016 3 Cl s 84 -2.580009 3 Cl dxx
87 -2.582273 3 Cl dyy 89 -2.581367 3 Cl dzz
90 -2.008128 3 Cl dxx 93 -1.995892 3 Cl dyy
95 -2.000803 3 Cl dzz 80 -1.459849 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613020D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.750619 3 Cl pz 67 2.726996 3 Cl pz
69 -1.954819 3 Cl py 73 -1.959998 3 Cl pz
66 -1.937888 3 Cl py 72 1.390420 3 Cl py
43 1.290075 2 C s 76 1.073838 3 Cl pz
39 -0.902324 2 C s 109 -0.867742 4 C s
Vector 179 Occ=0.000000D+00 E= 2.616431D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.148433 3 Cl px 65 3.122168 3 Cl px
71 -2.246055 3 Cl px 69 -1.427584 3 Cl py
66 -1.415820 3 Cl py 74 1.231822 3 Cl px
72 1.020259 3 Cl py 109 -0.684073 4 C s
77 -0.580849 3 Cl px 75 -0.567519 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.725478D+01
MO Center= 5.3D-01, 9.7D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.549119 3 Cl py 69 2.544581 3 Cl py
67 2.156934 3 Cl pz 70 2.152930 3 Cl pz
72 -1.983283 3 Cl py 39 1.722653 2 C s
73 -1.680740 3 Cl pz 75 1.448274 3 Cl py
65 1.258883 3 Cl px 68 1.256864 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.458075D+01
MO Center= 4.9D-01, -1.4D+00, -2.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.567338 4 C s 101 5.728582 4 C s
39 4.356391 2 C s 97 -4.116114 4 C s
43 -3.904607 2 C s 14 2.814572 1 C s
116 -2.490357 4 C dyy 118 -2.496648 4 C dzz
113 -2.455425 4 C dxx 124 -2.355739 4 C dzz
Vector 182 Occ=0.000000D+00 E= 3.503260D+01
MO Center= -1.3D+00, -3.2D-01, -5.1D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.625036 1 C s 6 5.523665 1 C s
39 4.262876 2 C s 2 -4.146779 1 C s
18 -2.541107 1 C dxx 24 -2.543499 1 C dxx
21 -2.507471 1 C dyy 23 -2.515714 1 C dzz
43 -2.490206 2 C s 27 -2.439526 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.532955D+01
MO Center= -1.9D-01, -4.8D-01, -4.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.474986 2 C s 10 -5.643210 1 C s
105 -4.951213 4 C s 35 3.946067 2 C s
31 -3.849149 2 C s 58 -2.964473 2 C dzz
53 -2.873865 2 C dxx 56 -2.867010 2 C dyy
43 -2.439140 2 C s 52 -2.371782 2 C dzz
Vector 184 Occ=0.000000D+00 E= 2.214139D+02
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978685 3 Cl s 61 -1.764365 3 Cl s
59 -1.555374 3 Cl s 64 1.155540 3 Cl s
63 1.090541 3 Cl s 62 0.778674 3 Cl s
84 -0.619297 3 Cl dxx 87 -0.619811 3 Cl dyy
89 -0.619557 3 Cl dzz 90 -0.455773 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026528D+02
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061608D+01
MO Center= -3.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566554 2 C s 31 0.453222 2 C s
39 0.071615 2 C s 35 0.025012 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056216D+01
MO Center= 5.7D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566417 4 C s 97 0.452745 4 C s
105 0.054248 4 C s 101 0.034138 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054729D+01
MO Center= -1.6D+00, -3.1D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453565 1 C s
10 0.054716 1 C s 6 0.030676 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795468D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615768 3 Cl s 61 0.498212 3 Cl s
60 -0.327479 3 Cl s 59 -0.121960 3 Cl s
64 0.025688 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518947D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.844058 3 Cl pz 66 0.787903 3 Cl py
65 0.446783 3 Cl px 70 0.228798 3 Cl pz
69 0.213584 3 Cl py 68 0.121109 3 Cl px
73 0.031552 3 Cl pz 72 0.029739 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513926D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.958123 3 Cl px 67 -0.743646 3 Cl pz
68 0.259612 3 Cl px 66 0.253415 3 Cl py
70 -0.201495 3 Cl pz 69 0.068666 3 Cl py
71 0.034548 3 Cl px 73 -0.026859 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513737D+00
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.921306 3 Cl py 65 -0.646097 3 Cl px
67 -0.518497 3 Cl pz 69 0.249635 3 Cl py
68 -0.175062 3 Cl px 70 -0.140486 3 Cl pz
72 0.033496 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.570557D-01
MO Center= 8.3D-02, 1.7D-01, 1.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.437930 3 Cl s 35 0.319048 2 C s
62 -0.256403 3 Cl s 6 0.156503 1 C s
64 0.148010 3 Cl s 61 -0.133623 3 Cl s
101 0.123857 4 C s 31 -0.109834 2 C s
80 0.092423 3 Cl s 105 0.073635 4 C s
Vector 10 Occ=1.000000D+00 E=-8.483075D-01
MO Center= -2.4D-01, 1.4D-01, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.477709 3 Cl s 62 -0.279135 3 Cl s
6 -0.272141 1 C s 64 0.195136 3 Cl s
35 -0.178276 2 C s 61 -0.145574 3 Cl s
101 -0.130181 4 C s 2 0.096834 1 C s
10 -0.087881 1 C s 43 0.084313 2 C s
Vector 11 Occ=1.000000D+00 E=-7.744804D-01
MO Center= -3.7D-01, -8.1D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.318179 4 C s 6 0.302531 1 C s
105 -0.158335 4 C s 35 -0.126994 2 C s
97 0.117334 4 C s 10 0.112184 1 C s
63 0.108169 3 Cl s 2 -0.106333 1 C s
36 -0.097476 2 C px 37 0.077159 2 C py
Vector 12 Occ=1.000000D+00 E=-6.618002D-01
MO Center= 1.6D-02, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301147 2 C s 101 -0.237144 4 C s
63 -0.147928 3 Cl s 6 -0.128242 1 C s
105 -0.122828 4 C s 176 0.115988 10 H s
175 0.107820 10 H s 126 -0.106417 5 H s
39 0.102494 2 C s 31 -0.094631 2 C s
Vector 13 Occ=1.000000D+00 E=-5.507273D-01
MO Center= -6.0D-02, -7.1D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.178831 2 C s 102 0.176711 4 C px
136 0.173740 6 H s 38 -0.138699 2 C pz
98 0.128977 4 C px 135 0.118626 6 H s
146 0.113893 7 H s 7 -0.100422 1 C px
9 -0.100319 1 C pz 42 -0.099036 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.193461D-01
MO Center= -7.5D-01, -2.3D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.165529 9 H s 8 0.158935 1 C py
9 0.154477 1 C pz 64 -0.148725 3 Cl s
75 -0.140275 3 Cl py 38 0.126080 2 C pz
165 -0.123257 9 H s 74 -0.120064 3 Cl px
37 0.109389 2 C py 4 0.108709 1 C py
Vector 15 Occ=1.000000D+00 E=-5.086862D-01
MO Center= -3.1D-01, -1.0D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.190263 5 H s 103 0.185757 4 C py
36 0.147879 2 C px 125 -0.133324 5 H s
99 0.132426 4 C py 156 0.118569 8 H s
7 -0.117692 1 C px 37 -0.108728 2 C py
8 -0.102881 1 C py 105 -0.102643 4 C s
Vector 16 Occ=1.000000D+00 E=-4.463386D-01
MO Center= -6.6D-01, -4.1D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.169613 8 H s 43 0.160325 2 C s
9 0.155977 1 C pz 76 -0.155178 3 Cl pz
155 0.126941 8 H s 176 0.124387 10 H s
13 0.121566 1 C pz 37 0.114000 2 C py
7 -0.110542 1 C px 36 0.109259 2 C px
Vector 17 Occ=1.000000D+00 E=-4.415580D-01
MO Center= -4.7D-01, -5.6D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.178597 4 C px 36 -0.176638 2 C px
146 -0.174147 7 H s 7 0.164214 1 C px
8 -0.157074 1 C py 136 0.156260 6 H s
40 -0.135279 2 C px 106 0.134943 4 C px
145 -0.129091 7 H s 98 0.126524 4 C px
Vector 18 Occ=1.000000D+00 E=-4.296262D-01
MO Center= -3.8D-01, 9.3D-02, -6.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.268510 3 Cl py 76 0.220543 3 Cl pz
66 -0.171642 3 Cl py 166 -0.159442 9 H s
64 0.143972 3 Cl s 67 -0.141187 3 Cl pz
9 0.138092 1 C pz 38 -0.138460 2 C pz
37 -0.134285 2 C py 78 0.131779 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.594134D-01
MO Center= 4.3D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.431207 3 Cl px 77 0.301437 3 Cl px
75 -0.272792 3 Cl py 65 -0.264885 3 Cl px
71 0.201300 3 Cl px 78 -0.194920 3 Cl py
66 0.167005 3 Cl py 76 0.160505 3 Cl pz
43 -0.147050 2 C s 109 0.130917 4 C s
Vector 20 Occ=1.000000D+00 E=-3.556140D-01
MO Center= 4.3D-01, 8.0D-01, 4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.379218 3 Cl pz 74 -0.289106 3 Cl px
79 0.268501 3 Cl pz 67 -0.232523 3 Cl pz
75 -0.230786 3 Cl py 77 -0.201341 3 Cl px
65 0.177503 3 Cl px 73 0.176972 3 Cl pz
78 -0.154064 3 Cl py 176 0.142425 10 H s
Vector 21 Occ=0.000000D+00 E=-5.571018D-02
MO Center= 4.9D-01, -1.4D+00, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.128087 2 C s 80 -0.882803 3 Cl s
109 -0.623960 4 C s 105 -0.525417 4 C s
46 0.474664 2 C pz 108 0.387156 4 C pz
39 0.311229 2 C s 112 0.308172 4 C pz
82 0.251671 3 Cl py 110 0.224026 4 C px
Vector 22 Occ=0.000000D+00 E=-1.799178D-03
MO Center= -9.5D-01, -9.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.592230 1 C s 43 -2.965923 2 C s
109 2.056245 4 C s 168 -1.329308 9 H s
178 -1.204384 10 H s 44 0.995599 2 C px
148 -0.935925 7 H s 158 -0.907521 8 H s
128 -0.888620 5 H s 138 -0.822953 6 H s
Vector 23 Occ=0.000000D+00 E= 1.692097D-02
MO Center= -4.6D-01, -8.8D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.775059 2 C s 14 -4.426833 1 C s
178 -3.251359 10 H s 128 1.992507 5 H s
158 1.401616 8 H s 109 -1.047411 4 C s
46 -0.922343 2 C pz 15 -0.775250 1 C px
168 0.757821 9 H s 138 -0.636651 6 H s
Vector 24 Occ=0.000000D+00 E= 1.905237D-02
MO Center= 1.2D-01, -1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.456114 1 C s 138 2.664718 6 H s
148 -2.243031 7 H s 109 -1.564941 4 C s
43 -1.498099 2 C s 128 1.124744 5 H s
110 -1.054834 4 C px 168 -0.891559 9 H s
16 0.665721 1 C py 158 -0.596378 8 H s
Vector 25 Occ=0.000000D+00 E= 3.249208D-02
MO Center= -1.7D+00, -8.1D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.425746 9 H s 158 -2.649379 8 H s
148 -1.974565 7 H s 138 -1.716212 6 H s
128 1.214294 5 H s 80 -1.045207 3 Cl s
110 0.913541 4 C px 17 0.908641 1 C pz
43 0.817599 2 C s 178 0.807787 10 H s
Vector 26 Occ=0.000000D+00 E= 4.207152D-02
MO Center= -5.7D-02, -7.0D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.019974 2 C s 109 -4.302547 4 C s
14 -4.168987 1 C s 138 3.853397 6 H s
178 -3.039235 10 H s 128 -2.928529 5 H s
80 -2.349566 3 Cl s 148 1.889690 7 H s
111 -1.759298 4 C py 110 -1.636159 4 C px
Vector 27 Occ=0.000000D+00 E= 5.028937D-02
MO Center= -7.8D-01, -3.3D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.414295 2 C s 109 -6.972540 4 C s
148 4.115228 7 H s 158 -3.803380 8 H s
128 3.492990 5 H s 14 -2.839145 1 C s
110 2.750253 4 C px 45 -2.155844 2 C py
80 1.992844 3 Cl s 44 -1.790605 2 C px
Vector 28 Occ=0.000000D+00 E= 5.281163D-02
MO Center= 3.5D-02, 2.0D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.904634 1 C s 138 -2.806071 6 H s
80 -2.581752 3 Cl s 128 2.594343 5 H s
168 -2.377170 9 H s 148 2.018147 7 H s
43 -1.911838 2 C s 46 1.830445 2 C pz
110 1.275980 4 C px 16 -1.258931 1 C py
Vector 29 Occ=0.000000D+00 E= 7.208299D-02
MO Center= -6.3D-02, -4.9D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.373332 2 C s 109 -12.196443 4 C s
14 -9.754357 1 C s 15 -3.690082 1 C px
46 3.501230 2 C pz 178 3.431752 10 H s
168 -3.044916 9 H s 45 -3.020701 2 C py
44 -2.924764 2 C px 110 2.932942 4 C px
Vector 30 Occ=0.000000D+00 E= 8.002898D-02
MO Center= -8.9D-02, -9.5D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.912447 2 C s 45 -4.222323 2 C py
109 -3.976765 4 C s 14 -3.513540 1 C s
111 -2.751756 4 C py 158 2.651643 8 H s
80 2.521636 3 Cl s 128 -2.306936 5 H s
16 1.712814 1 C py 17 -1.184263 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.291632D-02
MO Center= 2.0D-02, -2.9D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.575031 2 C s 14 -11.677996 1 C s
109 -7.693615 4 C s 44 -3.969417 2 C px
15 -3.890327 1 C px 80 -3.750898 3 Cl s
46 2.855829 2 C pz 178 2.854633 10 H s
110 2.414744 4 C px 148 -1.921738 7 H s
Vector 32 Occ=0.000000D+00 E= 1.101672D-01
MO Center= -5.1D-01, 1.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.513169 2 C s 109 -12.354305 4 C s
45 -5.698478 2 C py 168 4.355185 9 H s
44 2.945558 2 C px 111 -2.834278 4 C py
158 -2.821483 8 H s 16 2.765299 1 C py
17 2.779101 1 C pz 138 -1.771574 6 H s
Vector 33 Occ=0.000000D+00 E= 1.134308D-01
MO Center= -4.7D-01, -7.0D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.226296 4 C s 14 -6.924424 1 C s
44 -5.346112 2 C px 15 -4.836458 1 C px
43 -4.687144 2 C s 111 4.479824 4 C py
46 -3.662087 2 C pz 158 -3.303659 8 H s
80 2.804449 3 Cl s 45 2.361194 2 C py
Vector 34 Occ=0.000000D+00 E= 1.144611D-01
MO Center= -6.1D-02, -1.5D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.577841 4 C s 14 -7.206374 1 C s
44 -5.615254 2 C px 45 3.601001 2 C py
128 -3.273729 5 H s 15 -2.878165 1 C px
46 -1.998793 2 C pz 43 1.848895 2 C s
17 1.304160 1 C pz 127 -1.248299 5 H s
Vector 35 Occ=0.000000D+00 E= 1.271013D-01
MO Center= 1.8D-01, 5.7D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.647461 4 C s 14 11.080568 1 C s
45 -5.851887 2 C py 44 3.827992 2 C px
16 3.417619 1 C py 111 -2.976290 4 C py
15 2.939661 1 C px 158 2.708719 8 H s
148 -2.392132 7 H s 46 2.189988 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.331860D-01
MO Center= 2.6D-01, -2.6D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.547465 1 C s 44 9.935764 2 C px
128 -6.298184 5 H s 43 -5.781721 2 C s
111 -5.605882 4 C py 110 -4.194148 4 C px
15 3.262889 1 C px 45 2.361350 2 C py
80 -2.256781 3 Cl s 148 -2.195335 7 H s
Vector 37 Occ=0.000000D+00 E= 1.350076D-01
MO Center= 1.5D-01, -3.1D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.825745 2 C s 80 -11.483062 3 Cl s
14 -8.221619 1 C s 46 7.607404 2 C pz
109 -7.011153 4 C s 128 3.693957 5 H s
17 -3.455108 1 C pz 15 -3.066387 1 C px
110 2.913802 4 C px 112 -2.878756 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.384931D-01
MO Center= -6.9D-01, -8.7D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.579223 1 C s 44 6.680707 2 C px
109 -5.651284 4 C s 168 -3.650313 9 H s
45 -3.059022 2 C py 43 -3.012863 2 C s
15 2.535222 1 C px 112 2.080318 4 C pz
148 -1.617575 7 H s 111 -1.572830 4 C py
Vector 39 Occ=0.000000D+00 E= 1.420782D-01
MO Center= -1.7D-01, -6.9D-01, 2.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.778071 2 C pz 109 5.353539 4 C s
178 4.422599 10 H s 43 -4.267880 2 C s
158 3.479936 8 H s 17 -3.436306 1 C pz
128 -3.364171 5 H s 80 -3.083649 3 Cl s
138 -2.715200 6 H s 44 1.797791 2 C px
Vector 40 Occ=0.000000D+00 E= 1.500954D-01
MO Center= -4.2D-02, -4.9D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.210649 10 H s 43 -5.121092 2 C s
46 4.048590 2 C pz 138 3.822337 6 H s
14 3.513309 1 C s 158 -3.424847 8 H s
110 -3.329741 4 C px 15 -2.654253 1 C px
148 -2.333345 7 H s 44 -2.112860 2 C px
Vector 41 Occ=0.000000D+00 E= 1.568955D-01
MO Center= 4.1D-01, -7.0D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.154786 1 C s 110 8.232755 4 C px
138 -8.137425 6 H s 43 -7.516703 2 C s
109 -6.066900 4 C s 15 5.929038 1 C px
148 4.800424 7 H s 16 -4.069309 1 C py
158 -3.502309 8 H s 17 3.275819 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.635219D-01
MO Center= -4.9D-01, -4.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.147493 2 C s 109 -21.772035 4 C s
14 -10.971072 1 C s 111 -7.479214 4 C py
128 -6.444932 5 H s 138 5.810355 6 H s
148 5.415428 7 H s 44 5.054184 2 C px
45 -4.173113 2 C py 178 -3.818972 10 H s
Vector 43 Occ=0.000000D+00 E= 1.856112D-01
MO Center= -7.8D-01, -9.2D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.954716 2 C s 109 -26.864429 4 C s
14 -18.361999 1 C s 110 7.938964 4 C px
44 -6.388740 2 C px 46 6.234658 2 C pz
45 -6.180925 2 C py 80 -5.165743 3 Cl s
148 4.989876 7 H s 128 4.931906 5 H s
Vector 44 Occ=0.000000D+00 E= 1.926365D-01
MO Center= -1.2D+00, -4.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.582833 2 C s 14 -13.995711 1 C s
80 -13.401337 3 Cl s 168 7.590480 9 H s
16 3.836002 1 C py 44 -3.678116 2 C px
17 3.238703 1 C pz 148 -3.198586 7 H s
105 -3.144704 4 C s 82 2.846419 3 Cl py
Vector 45 Occ=0.000000D+00 E= 2.174068D-01
MO Center= -1.0D+00, -3.3D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.108291 4 C s 43 -7.409721 2 C s
46 -4.485576 2 C pz 45 3.877600 2 C py
178 -3.637151 10 H s 111 2.915898 4 C py
80 2.749564 3 Cl s 147 -2.471989 7 H s
157 2.079438 8 H s 158 -1.990834 8 H s
Vector 46 Occ=0.000000D+00 E= 2.231715D-01
MO Center= -3.6D-01, -7.1D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -27.729076 2 C s 14 26.740187 1 C s
109 14.889553 4 C s 44 11.655109 2 C px
80 -7.952024 3 Cl s 15 7.747073 1 C px
45 6.112130 2 C py 110 -4.033390 4 C px
178 -3.741895 10 H s 127 -3.248733 5 H s
Vector 47 Occ=0.000000D+00 E= 2.399250D-01
MO Center= -5.9D-01, -2.1D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.761918 3 Cl s 109 -14.332346 4 C s
45 -8.516817 2 C py 14 6.818813 1 C s
43 -6.395764 2 C s 44 3.887830 2 C px
111 -3.682615 4 C py 46 -3.431552 2 C pz
167 -3.401249 9 H s 64 -3.031209 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.474139D-01
MO Center= 5.6D-02, -8.1D-01, -4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.492956 2 C s 109 -6.221728 4 C s
110 5.218981 4 C px 105 4.088364 4 C s
137 -4.035142 6 H s 14 3.692725 1 C s
138 -3.472533 6 H s 80 -2.837279 3 Cl s
147 2.704234 7 H s 16 -2.394074 1 C py
Vector 49 Occ=0.000000D+00 E= 2.732527D-01
MO Center= 2.2D-01, -7.0D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.172503 2 C s 14 -17.144666 1 C s
109 -9.672834 4 C s 80 -8.013621 3 Cl s
177 -4.978252 10 H s 110 -3.713588 4 C px
15 -3.590983 1 C px 111 -3.511891 4 C py
178 -3.399696 10 H s 10 -3.309020 1 C s
Vector 50 Occ=0.000000D+00 E= 3.038799D-01
MO Center= -1.8D-01, -6.7D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.177809 4 C s 14 -9.398627 1 C s
43 -7.704525 2 C s 45 4.759015 2 C py
44 -4.236186 2 C px 110 -4.137082 4 C px
111 3.995623 4 C py 15 -3.670935 1 C px
105 -3.439937 4 C s 39 2.942347 2 C s
Vector 51 Occ=0.000000D+00 E= 3.149583D-01
MO Center= -7.9D-01, -5.6D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.279427 1 C s 43 -23.967882 2 C s
10 8.956877 1 C s 39 -8.915869 2 C s
109 7.752583 4 C s 105 5.155655 4 C s
44 4.325401 2 C px 147 -4.030664 7 H s
157 -3.797344 8 H s 15 3.670305 1 C px
Vector 52 Occ=0.000000D+00 E= 3.338976D-01
MO Center= -6.2D-01, -3.1D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.656875 2 C s 109 -21.419330 4 C s
80 -15.933498 3 Cl s 177 -6.491506 10 H s
14 5.570747 1 C s 157 -5.512862 8 H s
111 -4.596740 4 C py 39 4.207278 2 C s
46 4.106781 2 C pz 178 -3.923158 10 H s
Vector 53 Occ=0.000000D+00 E= 4.172200D-01
MO Center= -2.7D-01, -6.0D-01, -2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.465099 4 C s 10 -4.662548 1 C s
101 -3.380547 4 C s 14 -2.545379 1 C s
167 2.229457 9 H s 119 -1.886332 4 C dxx
107 1.864343 4 C py 124 -1.781898 4 C dzz
122 -1.748678 4 C dyy 168 1.734736 9 H s
Vector 54 Occ=0.000000D+00 E= 4.242429D-01
MO Center= -1.1D-01, 2.4D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.487124 2 C s 14 -9.912342 1 C s
10 -5.985579 1 C s 109 -4.258198 4 C s
105 -3.617775 4 C s 44 -3.545513 2 C px
80 -2.513323 3 Cl s 39 -2.499080 2 C s
6 2.286599 1 C s 45 -1.812701 2 C py
Vector 55 Occ=0.000000D+00 E= 4.360441D-01
MO Center= -4.1D-01, 3.4D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.110046 2 C s 44 -3.980302 2 C px
105 -3.821404 4 C s 10 -3.661916 1 C s
64 -3.593002 3 Cl s 39 3.374782 2 C s
110 3.221423 4 C px 46 3.153170 2 C pz
14 -2.565337 1 C s 138 -2.425332 6 H s
Vector 56 Occ=0.000000D+00 E= 4.481740D-01
MO Center= -1.4D-01, -3.2D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.241176 4 C s 43 16.130369 2 C s
14 -6.072401 1 C s 10 -4.867147 1 C s
45 -4.734219 2 C py 111 -3.525329 4 C py
46 3.012251 2 C pz 147 2.769151 7 H s
178 2.347184 10 H s 137 2.306451 6 H s
Vector 57 Occ=0.000000D+00 E= 4.627746D-01
MO Center= 2.0D-02, -3.8D-01, 6.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.522187 4 C s 43 -4.937638 2 C s
39 4.552297 2 C s 128 -4.107162 5 H s
105 -3.556707 4 C s 110 -3.473241 4 C px
10 -3.440387 1 C s 138 2.087056 6 H s
147 2.004953 7 H s 127 -1.865137 5 H s
Vector 58 Occ=0.000000D+00 E= 4.754932D-01
MO Center= -6.1D-02, 7.5D-03, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.556942 2 C s 105 -6.377596 4 C s
17 2.375283 1 C pz 158 -2.142371 8 H s
101 2.016284 4 C s 39 1.906384 2 C s
109 1.730918 4 C s 64 -1.690482 3 Cl s
42 1.543029 2 C pz 46 -1.511624 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.928039D-01
MO Center= -3.6D-02, 5.8D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.321340 4 C s 10 7.070113 1 C s
39 -5.221128 2 C s 14 -3.705200 1 C s
43 -3.520548 2 C s 44 -3.063709 2 C px
6 -1.948661 1 C s 45 1.949797 2 C py
78 -1.616383 3 Cl py 80 1.521047 3 Cl s
Vector 60 Occ=0.000000D+00 E= 5.025717D-01
MO Center= 2.2D-01, 3.7D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.709590 1 C s 43 5.877426 2 C s
39 -5.766269 2 C s 14 -4.330839 1 C s
138 -2.334356 6 H s 105 -2.223775 4 C s
110 2.176762 4 C px 6 -2.121246 1 C s
46 2.019718 2 C pz 40 1.990008 2 C px
Vector 61 Occ=0.000000D+00 E= 5.122630D-01
MO Center= -1.3D-01, -1.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.750022 2 C s 39 -10.727379 2 C s
109 -7.861586 4 C s 46 6.502060 2 C pz
10 6.032331 1 C s 14 -5.550468 1 C s
80 -5.070575 3 Cl s 35 3.115617 2 C s
178 2.598843 10 H s 44 -2.059468 2 C px
Vector 62 Occ=0.000000D+00 E= 5.302246D-01
MO Center= -2.9D-02, -2.2D-02, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.852377 1 C s 43 -10.820434 2 C s
10 -4.846454 1 C s 80 3.512919 3 Cl s
138 -2.876527 6 H s 44 2.734267 2 C px
15 2.236710 1 C px 168 -2.246079 9 H s
110 2.232892 4 C px 40 -2.199822 2 C px
Vector 63 Occ=0.000000D+00 E= 5.350700D-01
MO Center= 2.1D-01, -3.3D-01, -7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.749262 2 C s 43 -5.633231 2 C s
44 -2.598975 2 C px 178 2.596768 10 H s
128 2.362428 5 H s 110 1.970768 4 C px
111 1.888164 4 C py 107 -1.820332 4 C py
41 -1.528225 2 C py 35 -1.474454 2 C s
Vector 64 Occ=0.000000D+00 E= 5.429597D-01
MO Center= 4.8D-01, -8.9D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.026774 4 C s 109 -7.219879 4 C s
39 -5.871616 2 C s 80 5.268939 3 Cl s
43 -4.638646 2 C s 14 4.465051 1 C s
64 -3.184801 3 Cl s 101 -2.997983 4 C s
45 -2.936508 2 C py 177 2.171932 10 H s
Vector 65 Occ=0.000000D+00 E= 5.554359D-01
MO Center= -3.3D-01, -3.3D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.752057 1 C s 39 -4.562672 2 C s
43 -4.046231 2 C s 109 3.068250 4 C s
14 -3.028751 1 C s 105 -2.882908 4 C s
158 2.493756 8 H s 177 2.468469 10 H s
12 -2.031692 1 C py 148 -1.973946 7 H s
Vector 66 Occ=0.000000D+00 E= 5.781481D-01
MO Center= -1.3D-01, -7.0D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.689348 2 C s 105 -7.297990 4 C s
10 -4.327193 1 C s 64 -3.479136 3 Cl s
35 -3.158540 2 C s 80 3.113079 3 Cl s
177 -2.986999 10 H s 14 -2.377877 1 C s
127 2.037274 5 H s 110 -1.821069 4 C px
Vector 67 Occ=0.000000D+00 E= 5.814131D-01
MO Center= -9.5D-01, -9.3D-01, -7.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.990979 2 C s 14 -12.741293 1 C s
10 -9.271934 1 C s 109 -5.088496 4 C s
105 -4.564249 4 C s 44 -4.156935 2 C px
167 4.125276 9 H s 15 -3.621312 1 C px
6 3.015266 1 C s 64 -2.375579 3 Cl s
Vector 68 Occ=0.000000D+00 E= 5.901921D-01
MO Center= -1.1D+00, -2.6D-03, -5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.256554 1 C s 147 -2.885111 7 H s
148 2.679536 7 H s 12 2.657813 1 C py
11 -2.361961 1 C px 80 2.275483 3 Cl s
40 -2.091398 2 C px 39 -2.048569 2 C s
109 -1.919737 4 C s 14 -1.903588 1 C s
Vector 69 Occ=0.000000D+00 E= 5.951815D-01
MO Center= -2.1D-01, -7.6D-01, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.929268 2 C s 80 -5.355001 3 Cl s
10 4.242648 1 C s 39 3.845717 2 C s
44 3.630166 2 C px 14 2.583333 1 C s
109 -2.537207 4 C s 41 2.246863 2 C py
128 -2.160145 5 H s 177 -2.066327 10 H s
Vector 70 Occ=0.000000D+00 E= 6.090738D-01
MO Center= -1.2D+00, -5.5D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.667369 2 C s 105 -3.697500 4 C s
80 -3.650759 3 Cl s 157 -3.257045 8 H s
109 3.157993 4 C s 13 3.015763 1 C pz
14 2.808447 1 C s 158 2.696165 8 H s
35 -2.632935 2 C s 64 2.117313 3 Cl s
Vector 71 Occ=0.000000D+00 E= 6.139727D-01
MO Center= -4.5D-01, -5.3D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.031849 2 C s 109 -5.630208 4 C s
105 -4.569002 4 C s 14 -3.870054 1 C s
167 -2.196776 9 H s 12 -2.169538 1 C py
127 2.082485 5 H s 44 -2.009954 2 C px
110 1.982527 4 C px 45 -1.875426 2 C py
Vector 72 Occ=0.000000D+00 E= 6.213482D-01
MO Center= 7.5D-02, -7.5D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.056891 2 C s 14 -11.362064 1 C s
10 -8.452998 1 C s 39 7.816745 2 C s
109 -5.148363 4 C s 105 -2.923342 4 C s
106 -2.793577 4 C px 177 -2.606758 10 H s
157 2.585106 8 H s 6 2.453749 1 C s
Vector 73 Occ=0.000000D+00 E= 6.328353D-01
MO Center= 7.7D-02, -1.9D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.809807 2 C s 109 -11.289773 4 C s
39 9.987146 2 C s 10 -6.498487 1 C s
64 -5.728679 3 Cl s 14 -5.449267 1 C s
177 -3.796002 10 H s 11 -2.992588 1 C px
40 -2.379559 2 C px 178 -2.206401 10 H s
Vector 74 Occ=0.000000D+00 E= 6.628959D-01
MO Center= -1.1D-01, -8.3D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.346225 1 C s 10 9.039770 1 C s
64 -6.138936 3 Cl s 109 -4.472324 4 C s
80 3.385918 3 Cl s 127 -3.021453 5 H s
40 2.911895 2 C px 167 -2.919070 9 H s
157 -2.890719 8 H s 137 2.506395 6 H s
Vector 75 Occ=0.000000D+00 E= 6.816317D-01
MO Center= 2.6D-01, -6.5D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.851210 2 C s 14 -8.387352 1 C s
105 -7.524954 4 C s 10 7.092039 1 C s
80 -5.694923 3 Cl s 109 -5.675237 4 C s
39 5.534718 2 C s 44 -4.381493 2 C px
40 3.867243 2 C px 64 -3.760976 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.852061D-01
MO Center= 6.0D-02, -7.5D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.242385 4 C s 43 -11.199361 2 C s
105 -7.561891 4 C s 39 7.421196 2 C s
45 5.198297 2 C py 64 4.611704 3 Cl s
110 -4.268350 4 C px 41 -3.989834 2 C py
80 -3.794616 3 Cl s 107 -3.760317 4 C py
Vector 77 Occ=0.000000D+00 E= 7.323566D-01
MO Center= -8.4D-01, -2.9D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.520259 1 C s 80 -8.787614 3 Cl s
39 4.938184 2 C s 157 -4.164602 8 H s
64 3.847476 3 Cl s 44 3.803389 2 C px
10 -3.507266 1 C s 15 3.273361 1 C px
11 -3.250597 1 C px 147 -3.242254 7 H s
Vector 78 Occ=0.000000D+00 E= 7.357076D-01
MO Center= -2.8D-01, -2.3D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.131336 2 C s 39 -18.153972 2 C s
109 -13.566346 4 C s 14 -8.861750 1 C s
10 6.723577 1 C s 80 -6.307777 3 Cl s
105 5.879490 4 C s 35 5.450862 2 C s
58 3.323429 2 C dzz 177 -3.335486 10 H s
Vector 79 Occ=0.000000D+00 E= 7.962968D-01
MO Center= -7.0D-02, -1.6D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.686339 2 C s 39 -8.806876 2 C s
14 -8.702067 1 C s 10 3.895958 1 C s
80 -3.719811 3 Cl s 109 -3.292244 4 C s
64 2.563862 3 Cl s 35 2.439328 2 C s
105 2.182375 4 C s 110 -1.929623 4 C px
Vector 80 Occ=0.000000D+00 E= 8.060255D-01
MO Center= -2.5D-01, -2.5D-01, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.305996 1 C s 109 3.955706 4 C s
40 3.074587 2 C px 105 -2.552643 4 C s
14 -2.530176 1 C s 12 2.450070 1 C py
106 -2.358309 4 C px 136 1.698090 6 H s
44 -1.603711 2 C px 43 -1.544361 2 C s
Vector 81 Occ=0.000000D+00 E= 8.583200D-01
MO Center= -2.2D-01, -5.3D-01, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.196634 2 C s 10 2.650397 1 C s
14 -2.429594 1 C s 109 -1.882900 4 C s
39 -1.564514 2 C s 105 -1.251311 4 C s
42 -1.124519 2 C pz 6 -1.085238 1 C s
101 1.078975 4 C s 177 -0.990333 10 H s
Vector 82 Occ=0.000000D+00 E= 8.796775D-01
MO Center= 1.7D-01, 5.2D-02, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.221205 3 Cl s 43 5.692748 2 C s
39 -4.894304 2 C s 80 -3.695497 3 Cl s
63 -2.699578 3 Cl s 105 -2.640133 4 C s
90 -1.703617 3 Cl dxx 78 -1.506350 3 Cl py
95 -1.391543 3 Cl dzz 110 -1.309866 4 C px
Vector 83 Occ=0.000000D+00 E= 9.071518D-01
MO Center= -3.4D-01, -7.7D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.021202 2 C s 10 -4.292865 1 C s
64 -3.666637 3 Cl s 109 -2.484116 4 C s
40 -2.323401 2 C px 14 2.000731 1 C s
106 1.851961 4 C px 35 -1.753442 2 C s
11 -1.448235 1 C px 44 1.420077 2 C px
Vector 84 Occ=0.000000D+00 E= 9.315819D-01
MO Center= -5.3D-01, -9.1D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.931920 1 C s 43 -4.902305 2 C s
39 -4.877770 2 C s 109 3.176759 4 C s
40 2.361678 2 C px 106 -1.914358 4 C px
11 1.450746 1 C px 35 1.363789 2 C s
136 1.145040 6 H s 6 -1.085937 1 C s
Vector 85 Occ=0.000000D+00 E= 9.935612D-01
MO Center= 4.1D-02, -9.6D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.497044 4 C s 109 -3.210893 4 C s
64 2.954376 3 Cl s 39 -2.697874 2 C s
10 -2.529951 1 C s 40 -1.672438 2 C px
43 1.264251 2 C s 14 1.192422 1 C s
11 -1.118101 1 C px 101 -1.086629 4 C s
Vector 86 Occ=0.000000D+00 E= 1.011934D+00
MO Center= -2.8D-01, -7.4D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.958362 1 C s 64 -3.511228 3 Cl s
39 -2.875005 2 C s 6 -2.249568 1 C s
42 2.147344 2 C pz 107 1.525056 4 C py
14 -1.480820 1 C s 27 -1.456391 1 C dyy
40 -1.382915 2 C px 63 1.284306 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.021363D+00
MO Center= -1.2D-01, -9.3D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.516490 4 C s 39 -4.085252 2 C s
42 -3.674261 2 C pz 41 3.309856 2 C py
106 -2.009392 4 C px 176 -1.988974 10 H s
40 1.789441 2 C px 177 -1.752877 10 H s
107 1.365527 4 C py 11 1.116393 1 C px
Vector 88 Occ=0.000000D+00 E= 1.064401D+00
MO Center= -3.9D-01, -4.0D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.680951 2 C s 64 -5.973579 3 Cl s
105 -3.350339 4 C s 43 -2.310600 2 C s
42 2.002689 2 C pz 63 1.936661 3 Cl s
35 -1.897645 2 C s 80 1.801275 3 Cl s
106 1.593810 4 C px 46 -1.512284 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.093314D+00
MO Center= -5.0D-01, -5.9D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.993843 2 C s 105 -4.589519 4 C s
14 -2.807056 1 C s 109 -1.813303 4 C s
41 -1.761743 2 C py 64 1.620410 3 Cl s
46 1.535364 2 C pz 80 -1.460772 3 Cl s
110 -1.440119 4 C px 42 -1.331520 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.103706D+00
MO Center= -5.4D-01, -7.2D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.619636 4 C s 43 -4.010865 2 C s
39 3.095126 2 C s 41 -2.230371 2 C py
64 -2.198807 3 Cl s 12 2.022589 1 C py
40 1.862331 2 C px 46 -1.779464 2 C pz
146 -1.753459 7 H s 10 1.731539 1 C s
Vector 91 Occ=0.000000D+00 E= 1.152385D+00
MO Center= -7.7D-01, -4.9D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.040478 2 C pz 13 3.934832 1 C pz
10 2.793850 1 C s 105 2.740997 4 C s
39 -2.631018 2 C s 14 1.707501 1 C s
123 1.422809 4 C dyz 17 -1.410559 1 C pz
43 -1.379942 2 C s 158 1.374365 8 H s
Vector 92 Occ=0.000000D+00 E= 1.183013D+00
MO Center= -8.0D-01, -4.1D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.061330 2 C s 39 7.516636 2 C s
10 -5.150337 1 C s 14 -5.105117 1 C s
105 -4.969792 4 C s 64 -3.893091 3 Cl s
109 -3.196358 4 C s 27 2.494388 1 C dyy
6 2.389625 1 C s 80 -2.399886 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.193252D+00
MO Center= -3.6D-01, -5.4D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.107459 2 C py 39 4.050721 2 C s
101 -2.888876 4 C s 43 -2.696055 2 C s
12 2.472792 1 C py 119 -2.050181 4 C dxx
10 -2.039890 1 C s 122 -1.898441 4 C dyy
42 1.691729 2 C pz 124 -1.549691 4 C dzz
Vector 94 Occ=0.000000D+00 E= 1.227660D+00
MO Center= -5.2D-01, -7.1D-01, -5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.981920 1 C s 64 2.838021 3 Cl s
41 -2.092663 2 C py 6 -1.997011 1 C s
43 -1.972932 2 C s 42 -1.874106 2 C pz
39 -1.784549 2 C s 29 -1.708288 1 C dzz
27 -1.587701 1 C dyy 156 1.575456 8 H s
Vector 95 Occ=0.000000D+00 E= 1.234949D+00
MO Center= -3.6D-01, -7.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.072479 4 C s 43 -6.500042 2 C s
101 -4.537103 4 C s 119 -3.574461 4 C dxx
124 -2.967657 4 C dzz 10 -2.655678 1 C s
109 2.441217 4 C s 64 2.231781 3 Cl s
122 -2.207542 4 C dyy 46 -1.947194 2 C pz
Vector 96 Occ=0.000000D+00 E= 1.278552D+00
MO Center= -4.0D-01, -9.5D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.150374 2 C s 39 8.271653 2 C s
105 -7.797092 4 C s 14 -6.943507 1 C s
10 -6.371675 1 C s 107 -4.059608 4 C py
11 -2.687271 1 C px 41 -2.420205 2 C py
109 -2.375278 4 C s 106 1.988472 4 C px
Vector 97 Occ=0.000000D+00 E= 1.298664D+00
MO Center= -4.9D-01, -8.0D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.665444 1 C s 109 8.688725 4 C s
43 -7.620564 2 C s 105 -7.523830 4 C s
39 6.013875 2 C s 40 3.595196 2 C px
11 3.509031 1 C px 14 2.898749 1 C s
29 -2.870356 1 C dzz 41 -2.778147 2 C py
Vector 98 Occ=0.000000D+00 E= 1.320017D+00
MO Center= -9.5D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.742556 2 C s 14 -3.235953 1 C s
40 -2.883438 2 C px 41 -2.592296 2 C py
105 -2.091616 4 C s 10 -2.068299 1 C s
11 -1.968142 1 C px 110 1.875774 4 C px
127 1.863010 5 H s 24 -1.780870 1 C dxx
Vector 99 Occ=0.000000D+00 E= 1.332913D+00
MO Center= -7.9D-01, -4.0D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.339753 2 C s 64 -2.665756 3 Cl s
40 -2.651295 2 C px 105 2.429475 4 C s
10 -2.137086 1 C s 41 2.096505 2 C py
44 1.961547 2 C px 58 -1.828536 2 C dzz
109 -1.783897 4 C s 35 -1.748312 2 C s
Vector 100 Occ=0.000000D+00 E= 1.348115D+00
MO Center= -6.0D-01, -5.9D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.331569 2 C s 39 -6.115945 2 C s
109 -4.316967 4 C s 14 -3.866741 1 C s
40 3.279840 2 C px 58 2.315156 2 C dzz
44 -2.255776 2 C px 35 2.097441 2 C s
6 2.051581 1 C s 24 1.725838 1 C dxx
Vector 101 Occ=0.000000D+00 E= 1.383631D+00
MO Center= -6.2D-01, -4.7D-01, -6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.021257 2 C s 10 2.926599 1 C s
136 2.283228 6 H s 24 -2.256988 1 C dxx
14 -2.218592 1 C s 11 -2.113652 1 C px
119 -2.107997 4 C dxx 6 -2.041396 1 C s
27 -1.861435 1 C dyy 146 1.601382 7 H s
Vector 102 Occ=0.000000D+00 E= 1.397975D+00
MO Center= -7.9D-01, -4.7D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.360762 1 C s 80 2.256880 3 Cl s
43 -2.151124 2 C s 105 2.024462 4 C s
14 -1.929135 1 C s 119 -1.924544 4 C dxx
101 -1.586096 4 C s 27 -1.541999 1 C dyy
6 -1.382155 1 C s 109 -1.382373 4 C s
Vector 103 Occ=0.000000D+00 E= 1.421343D+00
MO Center= -3.9D-01, -6.2D-01, -5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.159082 2 C s 10 -5.845001 1 C s
6 3.215875 1 C s 146 -2.988000 7 H s
27 2.768810 1 C dyy 57 2.386345 2 C dyz
80 -2.350079 3 Cl s 101 2.193646 4 C s
119 2.204234 4 C dxx 177 -2.101982 10 H s
Vector 104 Occ=0.000000D+00 E= 1.455148D+00
MO Center= -9.8D-02, -8.4D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.994787 2 C s 40 3.924934 2 C px
6 3.522586 1 C s 14 -3.364290 1 C s
29 3.139798 1 C dzz 39 -3.038506 2 C s
24 2.914167 1 C dxx 109 -2.723714 4 C s
10 -2.683919 1 C s 44 -2.591444 2 C px
Vector 105 Occ=0.000000D+00 E= 1.482155D+00
MO Center= -1.0D+00, -2.5D-01, -8.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.557096 2 C s 39 7.372132 2 C s
109 -5.130846 4 C s 10 -4.662319 1 C s
14 -3.333954 1 C s 80 -3.293284 3 Cl s
177 -3.060763 10 H s 156 -2.526617 8 H s
28 -2.468248 1 C dyz 105 -2.423762 4 C s
Vector 106 Occ=0.000000D+00 E= 1.494265D+00
MO Center= -5.7D-01, -7.7D-01, -4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.140560 2 C s 43 -5.563969 2 C s
109 4.475191 4 C s 12 3.091417 1 C py
14 -2.767109 1 C s 105 -2.610401 4 C s
146 -2.616247 7 H s 35 -2.383177 2 C s
126 2.027197 5 H s 167 1.904554 9 H s
Vector 107 Occ=0.000000D+00 E= 1.509697D+00
MO Center= -3.4D-01, -8.2D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.654998 2 C s 10 8.839476 1 C s
14 -5.911576 1 C s 109 -5.086752 4 C s
6 -4.484117 1 C s 29 -3.797385 1 C dzz
39 -3.807628 2 C s 35 3.595190 2 C s
156 3.543623 8 H s 24 -2.985967 1 C dxx
Vector 108 Occ=0.000000D+00 E= 1.519279D+00
MO Center= -2.0D-01, -6.3D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.381964 1 C s 39 -5.121922 2 C s
109 3.881146 4 C s 166 3.621238 9 H s
43 -3.462253 2 C s 105 -3.208781 4 C s
28 -2.372193 1 C dyz 14 -2.197867 1 C s
27 -2.090269 1 C dyy 6 -2.071828 1 C s
Vector 109 Occ=0.000000D+00 E= 1.534740D+00
MO Center= -2.6D-01, -1.1D+00, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.020882 2 C s 43 -8.141284 2 C s
10 -7.824262 1 C s 35 -3.876125 2 C s
6 3.455249 1 C s 58 -3.356916 2 C dzz
56 -3.319391 2 C dyy 126 2.701354 5 H s
80 2.549486 3 Cl s 105 -2.519203 4 C s
Vector 110 Occ=0.000000D+00 E= 1.579970D+00
MO Center= -1.2D-01, -8.2D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.997184 4 C s 109 -5.499500 4 C s
14 5.154056 1 C s 10 4.711825 1 C s
122 -3.421875 4 C dyy 39 -3.358831 2 C s
124 -2.764513 4 C dzz 101 -2.222644 4 C s
157 -2.168936 8 H s 126 2.118762 5 H s
Vector 111 Occ=0.000000D+00 E= 1.596208D+00
MO Center= -7.5D-01, -5.1D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.979818 2 C s 10 -7.763570 1 C s
43 -4.928586 2 C s 109 4.188387 4 C s
56 -3.078404 2 C dyy 35 -2.995725 2 C s
105 -2.950437 4 C s 14 -2.900200 1 C s
58 -2.831589 2 C dzz 53 -2.813257 2 C dxx
Vector 112 Occ=0.000000D+00 E= 1.617898D+00
MO Center= -8.0D-01, -4.4D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.569929 2 C s 105 -5.539983 4 C s
10 4.679321 1 C s 109 -3.473195 4 C s
176 -3.076143 10 H s 55 -2.693239 2 C dxz
80 -2.653022 3 Cl s 177 -2.634132 10 H s
157 -2.408835 8 H s 26 -2.380729 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.640222D+00
MO Center= -8.6D-01, -4.1D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.258730 2 C s 43 -11.022972 2 C s
14 10.320186 1 C s 105 -5.482588 4 C s
35 -5.333557 2 C s 58 -4.603739 2 C dzz
109 4.136620 4 C s 176 4.124867 10 H s
56 -3.338998 2 C dyy 54 -3.026809 2 C dxy
Vector 114 Occ=0.000000D+00 E= 1.716696D+00
MO Center= -4.7D-01, -9.1D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.354687 1 C s 6 -5.113581 1 C s
136 -4.776208 6 H s 27 -4.301268 1 C dyy
109 4.093343 4 C s 119 4.069343 4 C dxx
64 4.016402 3 Cl s 39 -3.782850 2 C s
43 -3.495638 2 C s 146 3.471940 7 H s
Vector 115 Occ=0.000000D+00 E= 1.778914D+00
MO Center= 1.6D-02, -3.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.431659 1 C s 64 6.375814 3 Cl s
80 -4.510900 3 Cl s 126 -4.282619 5 H s
101 3.346331 4 C s 120 2.878652 4 C dxy
54 2.806180 2 C dxy 6 2.789435 1 C s
53 -2.537948 2 C dxx 122 2.471852 4 C dyy
Vector 116 Occ=0.000000D+00 E= 1.825299D+00
MO Center= 3.4D-01, 3.7D-01, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.343595 3 Cl s 39 -6.845097 2 C s
80 -5.003753 3 Cl s 93 -4.348490 3 Cl dyy
95 -4.351431 3 Cl dzz 90 -4.318469 3 Cl dxx
53 3.211313 2 C dxx 35 3.033876 2 C s
101 -2.845559 4 C s 119 -2.589750 4 C dxx
Vector 117 Occ=0.000000D+00 E= 2.356066D+00
MO Center= 3.7D-01, 8.3D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.052505 1 C s 74 1.879344 3 Cl px
109 -1.832342 4 C s 71 -1.685376 3 Cl px
77 -1.110584 3 Cl px 39 1.028336 2 C s
44 0.975142 2 C px 75 -0.893244 3 Cl py
72 0.803178 3 Cl py 10 -0.768954 1 C s
Vector 118 Occ=0.000000D+00 E= 2.370299D+00
MO Center= 5.2D-01, 9.8D-01, 6.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.531633 2 C s 39 -2.134846 2 C s
76 1.681408 3 Cl pz 73 -1.509099 3 Cl pz
75 -1.242880 3 Cl py 109 -1.199394 4 C s
72 1.113290 3 Cl py 80 -1.083654 3 Cl s
79 -1.022077 3 Cl pz 105 1.006872 4 C s
Vector 119 Occ=0.000000D+00 E= 2.455223D+00
MO Center= 4.3D-01, 8.1D-01, 5.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.213424 2 C s 43 2.522939 2 C s
10 -2.153465 1 C s 14 -2.013159 1 C s
105 -1.664216 4 C s 109 -1.056831 4 C s
85 0.947926 3 Cl dxy 6 0.909638 1 C s
46 0.825517 2 C pz 176 -0.723374 10 H s
Vector 120 Occ=0.000000D+00 E= 2.472536D+00
MO Center= 4.7D-01, 9.0D-01, 5.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913860 2 C s 105 -2.112999 4 C s
109 -1.669333 4 C s 80 -1.365075 3 Cl s
10 1.207136 1 C s 86 -0.909520 3 Cl dxz
107 -0.867284 4 C py 41 -0.803581 2 C py
85 0.781063 3 Cl dxy 46 0.737219 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.491165D+00
MO Center= 4.5D-01, 7.3D-01, 5.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.751144 3 Cl s 109 -1.543159 4 C s
75 1.523536 3 Cl py 76 1.259145 3 Cl pz
42 1.248127 2 C pz 45 -1.198345 2 C py
72 -1.139795 3 Cl py 73 -0.931966 3 Cl pz
88 -0.769263 3 Cl dyz 110 0.737037 4 C px
Vector 122 Occ=0.000000D+00 E= 2.542506D+00
MO Center= 8.8D-02, 6.3D-01, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.770253 1 C s 40 1.656403 2 C px
43 -1.601514 2 C s 39 -1.480491 2 C s
156 -1.139695 8 H s 86 -1.116128 3 Cl dxz
166 0.940083 9 H s 101 -0.933896 4 C s
146 -0.924297 7 H s 92 0.909339 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.587381D+00
MO Center= 4.7D-01, 6.9D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.697828 2 C s 39 -3.195146 2 C s
14 -2.392404 1 C s 109 -1.907641 4 C s
41 1.193898 2 C py 105 0.985627 4 C s
95 -0.967916 3 Cl dzz 136 -0.954354 6 H s
64 0.839453 3 Cl s 89 0.821774 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.650478D+00
MO Center= -9.5D-01, -1.2D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.196857 2 C s 39 -2.766321 2 C s
109 -2.628648 4 C s 146 -2.640101 7 H s
176 2.565833 10 H s 14 -2.336424 1 C s
156 1.998963 8 H s 13 -1.953791 1 C pz
42 1.553307 2 C pz 166 -1.538406 9 H s
Vector 125 Occ=0.000000D+00 E= 2.732655D+00
MO Center= 1.3D-01, -1.6D-01, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.129534 3 Cl s 109 3.584362 4 C s
43 -3.445389 2 C s 126 2.581381 5 H s
39 -2.254757 2 C s 41 -1.804063 2 C py
90 -1.571386 3 Cl dxx 63 -1.560047 3 Cl s
166 -1.531608 9 H s 136 1.302985 6 H s
Vector 126 Occ=0.000000D+00 E= 2.746809D+00
MO Center= -1.6D-01, -3.4D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.767838 6 H s 166 -2.410426 9 H s
109 2.188788 4 C s 39 1.468347 2 C s
64 -1.449411 3 Cl s 101 -1.436150 4 C s
119 -1.259160 4 C dxx 12 -1.203952 1 C py
126 1.197897 5 H s 14 -1.137957 1 C s
Vector 127 Occ=0.000000D+00 E= 2.800358D+00
MO Center= -1.4D-01, -9.9D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.003856 5 H s 64 -2.394738 3 Cl s
43 1.668538 2 C s 166 1.647808 9 H s
106 1.384421 4 C px 39 1.350988 2 C s
128 -1.297547 5 H s 125 -1.082637 5 H s
12 1.012442 1 C py 110 -0.969831 4 C px
Vector 128 Occ=0.000000D+00 E= 2.857177D+00
MO Center= 1.8D-01, -7.2D-01, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.848749 6 H s 146 -2.677118 7 H s
106 -2.340987 4 C px 39 -1.881010 2 C s
110 1.814327 4 C px 12 1.613144 1 C py
138 -1.511964 6 H s 101 -1.411023 4 C s
142 -1.244346 6 H px 135 -1.159698 6 H s
Vector 129 Occ=0.000000D+00 E= 2.902612D+00
MO Center= -8.8D-02, -1.0D+00, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.390658 1 C s 10 -2.378776 1 C s
43 -1.513827 2 C s 156 1.509137 8 H s
166 1.408601 9 H s 64 1.076355 3 Cl s
104 1.069505 4 C pz 40 -0.888279 2 C px
146 0.852850 7 H s 100 -0.843769 4 C pz
Vector 130 Occ=0.000000D+00 E= 2.947632D+00
MO Center= -1.5D-01, -3.2D-01, -6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.065897 10 H s 156 -2.562536 8 H s
126 -2.115178 5 H s 43 2.094693 2 C s
35 -1.653696 2 C s 184 1.582706 10 H pz
14 -1.505662 1 C s 42 1.424290 2 C pz
101 1.407637 4 C s 175 -1.327160 10 H s
Vector 131 Occ=0.000000D+00 E= 2.999689D+00
MO Center= -4.0D-01, -9.7D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.477083 2 C s 14 5.894493 1 C s
166 2.936537 9 H s 109 2.750307 4 C s
126 2.356339 5 H s 101 -1.959673 4 C s
156 1.864910 8 H s 6 -1.787735 1 C s
10 -1.746640 1 C s 146 1.741450 7 H s
Vector 132 Occ=0.000000D+00 E= 3.039440D+00
MO Center= -3.9D-01, -6.9D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.714360 1 C s 156 -2.250393 8 H s
126 1.720623 5 H s 166 -1.348989 9 H s
122 -1.143952 4 C dyy 43 0.992088 2 C s
36 0.951918 2 C px 101 -0.935835 4 C s
105 -0.911345 4 C s 123 0.890633 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.167956D+00
MO Center= -5.5D-01, -5.1D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.533706 7 H s 10 -2.251199 1 C s
136 1.650727 6 H s 105 -1.315113 4 C s
12 -1.200363 1 C py 43 -1.009180 2 C s
109 0.882256 4 C s 25 0.774142 1 C dxy
177 0.775968 10 H s 8 -0.674874 1 C py
Vector 134 Occ=0.000000D+00 E= 3.213323D+00
MO Center= -1.3D+00, -4.5D-01, -5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.516288 2 C s 166 -2.275678 9 H s
156 1.625168 8 H s 176 1.346749 10 H s
13 -1.317171 1 C pz 28 1.257994 1 C dyz
26 1.183723 1 C dxz 80 -1.064369 3 Cl s
14 -0.949891 1 C s 17 0.950259 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.241816D+00
MO Center= -9.6D-01, -3.6D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.012454 2 C s 109 -1.847498 4 C s
156 1.692882 8 H s 146 -1.275758 7 H s
14 -1.146915 1 C s 126 1.080452 5 H s
10 -1.052385 1 C s 176 -0.862983 10 H s
12 0.830372 1 C py 26 0.829917 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.322312D+00
MO Center= 3.5D-01, -1.5D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.337033 2 C s 126 2.468313 5 H s
64 -1.969779 3 Cl s 121 1.465969 4 C dxz
120 -1.234146 4 C dxy 115 -1.162823 4 C dxz
42 0.969697 2 C pz 109 -0.920266 4 C s
39 0.913612 2 C s 10 -0.894606 1 C s
Vector 137 Occ=0.000000D+00 E= 3.352372D+00
MO Center= 2.5D-01, -1.3D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.662001 2 C s 10 -2.735503 1 C s
109 -2.620466 4 C s 39 2.127932 2 C s
120 1.889008 4 C dxy 40 -1.765337 2 C px
14 -1.523156 1 C s 176 1.484110 10 H s
106 1.471897 4 C px 41 -1.332607 2 C py
Vector 138 Occ=0.000000D+00 E= 3.389323D+00
MO Center= 3.8D-02, -5.9D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.766065 2 C s 109 -1.760320 4 C s
126 1.717506 5 H s 35 1.705484 2 C s
136 1.684580 6 H s 10 -1.584970 1 C s
101 -1.584253 4 C s 42 -1.530489 2 C pz
53 1.535164 2 C dxx 119 -1.293027 4 C dxx
Vector 139 Occ=0.000000D+00 E= 3.432335D+00
MO Center= -2.5D-01, -6.3D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.681138 2 C s 6 2.425290 1 C s
146 -2.362183 7 H s 156 -2.047607 8 H s
27 1.822891 1 C dyy 57 1.566786 2 C dyz
10 -1.531984 1 C s 136 1.249375 6 H s
29 1.231166 1 C dzz 35 -1.227682 2 C s
Vector 140 Occ=0.000000D+00 E= 3.449416D+00
MO Center= -5.7D-01, -7.6D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.010044 1 C s 109 2.852379 4 C s
11 2.579741 1 C px 39 -2.510039 2 C s
43 -2.373328 2 C s 105 -2.161700 4 C s
40 1.763395 2 C px 6 -1.626218 1 C s
29 -1.571188 1 C dzz 41 -1.291642 2 C py
Vector 141 Occ=0.000000D+00 E= 3.474473D+00
MO Center= 1.0D-02, -8.7D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.256885 2 C s 105 -3.273121 4 C s
6 -1.896480 1 C s 101 1.790317 4 C s
146 1.402840 7 H s 124 1.316608 4 C dzz
40 -1.268785 2 C px 24 -1.216613 1 C dxx
27 -1.178598 1 C dyy 57 1.152779 2 C dyz
Vector 142 Occ=0.000000D+00 E= 3.505538D+00
MO Center= -6.0D-01, -6.6D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.303810 6 H s 26 1.175276 1 C dxz
41 -1.153932 2 C py 101 -1.125062 4 C s
119 -0.960041 4 C dxx 25 0.943544 1 C dxy
28 -0.938151 1 C dyz 176 -0.846024 10 H s
22 0.832008 1 C dyz 57 -0.798286 2 C dyz
Vector 143 Occ=0.000000D+00 E= 3.522754D+00
MO Center= -1.1D+00, -5.6D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.934541 2 C s 42 -2.531839 2 C pz
39 -2.178763 2 C s 105 2.038292 4 C s
109 -1.810413 4 C s 41 1.799692 2 C py
176 -1.744242 10 H s 26 1.454544 1 C dxz
13 1.335708 1 C pz 25 -1.030928 1 C dxy
Vector 144 Occ=0.000000D+00 E= 3.532718D+00
MO Center= -3.3D-01, -5.5D-01, -4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.398148 1 C s 40 3.013716 2 C px
39 -2.665770 2 C s 11 2.248029 1 C px
109 1.428363 4 C s 24 1.150974 1 C dxx
53 -1.148025 2 C dxx 166 -1.104360 9 H s
7 1.098808 1 C px 101 -1.083046 4 C s
Vector 145 Occ=0.000000D+00 E= 3.579139D+00
MO Center= -4.8D-01, -6.5D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.689736 4 C s 176 2.535643 10 H s
105 -2.274308 4 C s 39 2.008442 2 C s
41 -1.700849 2 C py 43 -1.699062 2 C s
38 1.664289 2 C pz 57 1.502008 2 C dyz
156 1.492938 8 H s 58 -1.444241 2 C dzz
Vector 146 Occ=0.000000D+00 E= 3.590170D+00
MO Center= -3.0D-01, -5.4D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.959318 2 C s 105 -2.530613 4 C s
55 1.844446 2 C dxz 14 -1.731944 1 C s
41 -1.583296 2 C py 10 -1.304621 1 C s
9 1.246761 1 C pz 109 1.238045 4 C s
106 1.175268 4 C px 102 1.130381 4 C px
Vector 147 Occ=0.000000D+00 E= 3.640687D+00
MO Center= -1.8D-01, -4.5D-01, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.443973 2 C dxz 176 2.075404 10 H s
6 -1.948470 1 C s 54 -1.834470 2 C dxy
166 1.778047 9 H s 156 1.449164 8 H s
27 -1.224510 1 C dyy 14 1.121811 1 C s
26 1.076918 1 C dxz 29 -1.056381 1 C dzz
Vector 148 Occ=0.000000D+00 E= 3.664812D+00
MO Center= -3.9D-01, -6.4D-01, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.784412 4 C s 39 -2.469276 2 C s
166 2.175302 9 H s 107 2.139489 4 C py
146 2.058253 7 H s 176 1.910609 10 H s
6 -1.655661 1 C s 54 1.640269 2 C dxy
9 1.618870 1 C pz 41 1.576097 2 C py
Vector 149 Occ=0.000000D+00 E= 3.691503D+00
MO Center= -8.1D-01, -4.0D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.672854 8 H s 9 -2.565193 1 C pz
54 2.071166 2 C dxy 105 1.950721 4 C s
13 -1.893774 1 C pz 39 -1.887678 2 C s
26 1.461814 1 C dxz 29 -1.416452 1 C dzz
166 -1.419533 9 H s 164 -1.388964 8 H pz
Vector 150 Occ=0.000000D+00 E= 3.710135D+00
MO Center= -9.8D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.111608 9 H s 8 2.946379 1 C py
146 -2.872568 7 H s 12 2.390104 1 C py
126 2.134902 5 H s 28 -1.780916 1 C dyz
25 -1.327604 1 C dxy 156 1.304712 8 H s
29 -1.265384 1 C dzz 109 1.212880 4 C s
Vector 151 Occ=0.000000D+00 E= 3.785309D+00
MO Center= -1.0D-01, -7.1D-01, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.525914 2 C s 14 -4.180222 1 C s
109 -3.589076 4 C s 101 3.215995 4 C s
126 -3.134927 5 H s 176 -2.684716 10 H s
119 2.523489 4 C dxx 58 2.275798 2 C dzz
136 -2.286479 6 H s 120 2.075752 4 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816401D+00
MO Center= -1.5D+00, -5.3D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.734340 2 C s 102 1.244640 4 C px
109 -1.083123 4 C s 136 -1.044952 6 H s
126 0.930262 5 H s 14 -0.792696 1 C s
120 -0.784807 4 C dxy 123 0.744688 4 C dyz
160 -0.650729 8 H py 146 0.636787 7 H s
Vector 153 Occ=0.000000D+00 E= 3.851499D+00
MO Center= -3.2D-01, -1.0D+00, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.490670 6 H s 43 3.357471 2 C s
102 2.771656 4 C px 119 2.500050 4 C dxx
109 -2.413840 4 C s 146 1.843405 7 H s
39 -1.479676 2 C s 120 -1.485800 4 C dxy
142 1.355205 6 H px 8 -1.189060 1 C py
Vector 154 Occ=0.000000D+00 E= 3.939124D+00
MO Center= -7.5D-01, -9.9D-01, -5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.348298 2 C s 14 -2.153299 1 C s
39 1.509754 2 C s 109 -1.199332 4 C s
105 -1.181044 4 C s 176 -0.811059 10 H s
10 -0.727108 1 C s 177 -0.698208 10 H s
25 -0.647691 1 C dxy 169 0.570502 9 H px
Vector 155 Occ=0.000000D+00 E= 3.951542D+00
MO Center= -5.3D-01, -7.7D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.877674 1 C s 11 -1.450717 1 C px
109 -1.161254 4 C s 10 -1.131992 1 C s
40 -1.123302 2 C px 146 -1.080911 7 H s
7 -0.998528 1 C px 105 0.921070 4 C s
57 0.840275 2 C dyz 157 -0.830052 8 H s
Vector 156 Occ=0.000000D+00 E= 3.991055D+00
MO Center= 3.5D-01, -1.8D+00, 2.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.181529 1 C s 43 -1.064952 2 C s
131 -0.759971 5 H pz 57 0.674507 2 C dyz
141 -0.677063 6 H pz 134 0.670010 5 H pz
39 -0.649285 2 C s 144 0.601124 6 H pz
108 -0.590364 4 C pz 130 -0.500946 5 H py
Vector 157 Occ=0.000000D+00 E= 4.029474D+00
MO Center= 8.7D-01, -1.8D+00, -9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.165937 2 C s 80 -1.726421 3 Cl s
109 -1.424392 4 C s 14 -1.164365 1 C s
46 1.007171 2 C pz 115 0.874081 4 C dxz
121 -0.833859 4 C dxz 141 -0.820581 6 H pz
144 0.702903 6 H pz 110 0.597030 4 C px
Vector 158 Occ=0.000000D+00 E= 4.052804D+00
MO Center= -1.4D+00, -6.4D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.508581 1 C s 39 -1.819042 2 C s
105 1.595526 4 C s 35 1.153892 2 C s
43 -1.157241 2 C s 64 1.119375 3 Cl s
42 -0.950101 2 C pz 11 -0.943169 1 C px
58 0.787185 2 C dzz 176 -0.778826 10 H s
Vector 159 Occ=0.000000D+00 E= 4.062424D+00
MO Center= -6.5D-01, -4.2D-01, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.626598 2 C s 14 1.580122 1 C s
136 0.944344 6 H s 42 0.937972 2 C pz
146 -0.860881 7 H s 183 -0.843745 10 H py
54 0.785384 2 C dxy 176 0.772385 10 H s
180 0.698829 10 H py 106 -0.671721 4 C px
Vector 160 Occ=0.000000D+00 E= 4.103995D+00
MO Center= -9.9D-02, -7.1D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.444212 2 C s 105 -2.184065 4 C s
43 -2.063317 2 C s 14 1.886072 1 C s
41 -1.443319 2 C py 176 1.106668 10 H s
107 -1.045170 4 C py 35 -1.016631 2 C s
140 -0.764003 6 H py 122 0.749982 4 C dyy
Vector 161 Occ=0.000000D+00 E= 4.122012D+00
MO Center= -3.4D-01, -2.5D-01, -8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -1.508955 6 H s 43 1.411722 2 C s
119 1.202088 4 C dxx 40 1.104697 2 C px
41 0.876434 2 C py 101 0.854295 4 C s
166 0.852961 9 H s 146 0.802050 7 H s
102 0.793145 4 C px 179 0.788037 10 H px
Vector 162 Occ=0.000000D+00 E= 4.133610D+00
MO Center= -1.6D+00, 1.9D-02, -6.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.120492 2 C py 13 1.074900 1 C pz
105 1.043472 4 C s 39 -1.013612 2 C s
42 -0.854710 2 C pz 151 0.804678 7 H pz
154 -0.788954 7 H pz 28 0.714601 1 C dyz
119 0.621267 4 C dxx 176 -0.616240 10 H s
Vector 163 Occ=0.000000D+00 E= 4.149045D+00
MO Center= -4.0D-01, -4.4D-01, -6.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.427710 1 C s 43 1.410816 2 C s
41 -1.400336 2 C py 14 -1.256860 1 C s
40 1.196060 2 C px 39 -1.040360 2 C s
182 -0.669228 10 H px 12 0.651117 1 C py
183 0.650965 10 H py 179 0.595505 10 H px
Vector 164 Occ=0.000000D+00 E= 4.216510D+00
MO Center= -7.0D-01, -8.8D-01, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.321270 2 C s 10 -1.439348 1 C s
105 -1.302042 4 C s 12 1.272624 1 C py
40 -1.269476 2 C px 107 -1.038426 4 C py
43 0.913336 2 C s 106 0.913022 4 C px
41 -0.822037 2 C py 35 -0.751555 2 C s
Vector 165 Occ=0.000000D+00 E= 4.289582D+00
MO Center= -3.9D-01, -8.7D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.084167 2 C s 43 3.484765 2 C s
105 -3.454729 4 C s 126 1.771435 5 H s
10 -1.741568 1 C s 136 1.472486 6 H s
103 1.333683 4 C py 11 -1.312796 1 C px
80 -1.289444 3 Cl s 177 -1.097109 10 H s
Vector 166 Occ=0.000000D+00 E= 4.323757D+00
MO Center= -1.3D+00, -8.4D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.278713 1 C s 14 2.594007 1 C s
136 1.615552 6 H s 64 -1.588111 3 Cl s
119 -1.392214 4 C dxx 156 -1.375673 8 H s
109 -1.285613 4 C s 166 -1.234521 9 H s
39 -1.118171 2 C s 11 1.104115 1 C px
Vector 167 Occ=0.000000D+00 E= 4.566172D+00
MO Center= -1.8D-01, -4.9D-01, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.165380 3 Cl s 14 3.921505 1 C s
80 -3.098355 3 Cl s 63 3.080050 3 Cl s
93 -2.051505 3 Cl dyy 95 -2.017038 3 Cl dzz
90 -1.984361 3 Cl dxx 62 -1.692195 3 Cl s
84 -1.484565 3 Cl dxx 89 -1.474225 3 Cl dzz
Vector 168 Occ=0.000000D+00 E= 4.607293D+00
MO Center= 3.5D-01, 5.9D-01, 4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.128465 3 Cl s 63 6.198603 3 Cl s
43 -4.317712 2 C s 90 -3.918953 3 Cl dxx
93 -3.849857 3 Cl dyy 95 -3.861869 3 Cl dzz
109 3.664716 4 C s 62 -3.345530 3 Cl s
87 -2.920160 3 Cl dyy 84 -2.904520 3 Cl dxx
Vector 169 Occ=0.000000D+00 E= 4.849963D+00
MO Center= -1.6D-01, -8.1D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.567338 2 C px 43 -1.435704 2 C s
7 1.379447 1 C px 40 1.217239 2 C px
24 0.955979 1 C dxx 6 0.931530 1 C s
44 -0.895947 2 C px 80 0.899194 3 Cl s
103 -0.885254 4 C py 105 -0.812967 4 C s
Vector 170 Occ=0.000000D+00 E= 4.952335D+00
MO Center= 1.8D-01, -8.1D-01, -6.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.432017 2 C s 14 -2.488790 1 C s
109 -1.395209 4 C s 101 -1.265698 4 C s
103 -1.248426 4 C py 37 -1.227657 2 C py
119 -1.153112 4 C dxx 56 1.092444 2 C dyy
38 0.958482 2 C pz 177 -0.947679 10 H s
Vector 171 Occ=0.000000D+00 E= 4.992094D+00
MO Center= 3.6D-02, -1.4D+00, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.127325 4 C px 110 -0.948296 4 C px
137 0.909014 6 H s 139 0.837932 6 H px
9 0.759142 1 C pz 127 -0.737709 5 H s
114 -0.649379 4 C dxy 156 -0.644325 8 H s
126 0.603873 5 H s 44 0.593936 2 C px
Vector 172 Occ=0.000000D+00 E= 5.031130D+00
MO Center= -1.4D+00, -7.0D-01, -6.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.243759 9 H s 22 1.139068 1 C dyz
9 -1.111295 1 C pz 43 1.036261 2 C s
8 -1.027882 1 C py 80 -0.924806 3 Cl s
126 0.858618 5 H s 64 0.801030 3 Cl s
55 -0.708957 2 C dxz 170 -0.666460 9 H py
Vector 173 Occ=0.000000D+00 E= 5.066313D+00
MO Center= -1.3D+00, -2.7D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.495562 2 C s 109 -2.290105 4 C s
8 1.315144 1 C py 146 -1.285812 7 H s
54 1.063548 2 C dxy 9 -0.823270 1 C pz
150 0.821844 7 H py 156 0.757570 8 H s
19 -0.736611 1 C dxy 102 0.710900 4 C px
Vector 174 Occ=0.000000D+00 E= 8.713535D+00
MO Center= 2.7D-01, -9.6D-01, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.871843 2 C s 101 5.292671 4 C s
43 -4.393623 2 C s 35 3.961566 2 C s
105 3.526129 4 C s 14 2.415214 1 C s
116 -2.339720 4 C dyy 113 -2.326872 4 C dxx
118 -2.312453 4 C dzz 50 -2.270810 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.804246D+00
MO Center= -1.0D+00, -4.4D-01, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.760156 1 C s 6 5.640528 1 C s
39 4.351813 2 C s 105 -3.181389 4 C s
35 2.809558 2 C s 18 -2.685329 1 C dxx
21 -2.673370 1 C dyy 23 -2.681107 1 C dzz
43 -2.412058 2 C s 27 -2.141517 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.837141D+00
MO Center= -2.8D-01, -7.9D-01, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.152135 2 C s 10 -5.417901 1 C s
105 -5.224104 4 C s 101 -3.930781 4 C s
6 -3.269909 1 C s 35 3.113534 2 C s
113 1.979925 4 C dxx 118 1.975117 4 C dzz
116 1.936525 4 C dyy 21 1.798160 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441352D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.029026 3 Cl s 63 4.801633 3 Cl s
61 -3.153955 3 Cl s 84 -2.579560 3 Cl dxx
87 -2.582160 3 Cl dyy 89 -2.581067 3 Cl dzz
90 -2.007257 3 Cl dxx 93 -1.994856 3 Cl dyy
95 -1.999794 3 Cl dzz 80 -1.460314 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613236D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.754105 3 Cl pz 67 2.730470 3 Cl pz
73 -1.962639 3 Cl pz 69 -1.942149 3 Cl py
66 -1.925271 3 Cl py 72 1.381070 3 Cl py
43 1.285911 2 C s 76 1.075684 3 Cl pz
39 -0.901586 2 C s 109 -0.862263 4 C s
Vector 179 Occ=0.000000D+00 E= 2.616741D+01
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.146340 3 Cl px 65 3.120112 3 Cl px
71 -2.244715 3 Cl px 69 -1.434492 3 Cl py
66 -1.422579 3 Cl py 74 1.231466 3 Cl px
72 1.024623 3 Cl py 109 -0.689237 4 C s
77 -0.580118 3 Cl px 75 -0.568864 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.726253D+01
MO Center= 5.3D-01, 9.7D-01, 6.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.554803 3 Cl py 69 2.550349 3 Cl py
67 2.154024 3 Cl pz 70 2.150012 3 Cl pz
72 -1.987159 3 Cl py 39 1.723836 2 C s
73 -1.678541 3 Cl pz 75 1.450092 3 Cl py
65 1.252155 3 Cl px 68 1.250086 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.464106D+01
MO Center= 4.7D-01, -1.4D+00, -2.3D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.341579 4 C s 101 5.681232 4 C s
39 4.854427 2 C s 43 -4.053792 2 C s
97 -4.040241 4 C s 14 2.861388 1 C s
116 -2.450948 4 C dyy 118 -2.453039 4 C dzz
113 -2.414079 4 C dxx 96 2.294875 4 C s
Vector 182 Occ=0.000000D+00 E= 3.503302D+01
MO Center= -1.3D+00, -3.3D-01, -5.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.665621 1 C s 6 5.521243 1 C s
2 -4.153686 1 C s 39 4.135072 2 C s
18 -2.544281 1 C dxx 24 -2.551113 1 C dxx
21 -2.511476 1 C dyy 23 -2.520360 1 C dzz
27 -2.452925 1 C dyy 43 -2.395979 2 C s
Vector 183 Occ=0.000000D+00 E= 3.533419D+01
MO Center= -1.7D-01, -5.1D-01, -4.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.298648 2 C s 10 -5.575153 1 C s
105 -5.213585 4 C s 35 3.879405 2 C s
31 -3.782464 2 C s 58 -2.914951 2 C dzz
53 -2.818688 2 C dxx 56 -2.804708 2 C dyy
52 -2.330653 2 C dzz 50 -2.303763 2 C dyy
Vector 184 Occ=0.000000D+00 E= 2.214160D+02
MO Center= 5.4D-01, 1.0D+00, 6.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978686 3 Cl s 61 -1.764350 3 Cl s
59 -1.555373 3 Cl s 64 1.155476 3 Cl s
63 1.090504 3 Cl s 62 0.778680 3 Cl s
84 -0.619277 3 Cl dxx 87 -0.619793 3 Cl dyy
89 -0.619539 3 Cl dzz 90 -0.455746 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.982 0.980 0.997 0.998 0.982
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.974 0.992 0.997 0.962 0.968 0.991 0.943 0.936 0.986 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.908 0.988 0.986 0.983 0.973 0.985 0.978 0.961 0.962 0.898
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 38 37 36 40 40
overlap 0.867 0.878 0.723 0.534 0.818 0.616 0.856 0.723 0.585 0.727
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 50
overlap 0.662 0.874 0.955 0.968 0.964 0.954 0.979 0.982 0.989 0.971
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.971 0.987 0.969 0.967 0.946 0.935 0.983 0.994 0.993 0.988
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 63 64 65 67 66 69 68 71
overlap 0.982 0.691 0.686 0.906 0.978 0.847 0.696 0.719 0.840 0.668
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.687 0.893 0.938 0.945 0.877 0.902 0.993 0.994 0.974 0.972
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.990 0.997 0.993 0.990 0.981 0.996 0.978 0.994 0.994 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 0.989 0.998 0.987 0.984 0.981 0.993 0.990 0.991 0.996 0.996
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 0.996 0.996 0.994 0.994 0.977 0.878 0.883 0.953 0.954
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.952 0.977 0.996 0.997 0.997 0.999 0.999 0.999 0.998 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 0.998 0.999 0.999 0.998 0.972 0.967 0.973 0.991 0.962 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 139
overlap 0.976 0.997 0.992 0.975 0.968 0.959 0.923 0.852 0.681 0.631
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 142 143 144 145 146 147 148 149 150
overlap 0.670 0.816 0.907 0.935 0.940 0.963 0.981 0.960 0.983 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 0.992 0.972 0.969 0.949 0.910 0.933 0.944 0.992 0.990 0.967
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.976 0.999 0.988 0.967 0.969 0.991 0.961 0.970 0.961 0.709
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.697 0.959 0.976 0.956 0.882 0.883 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7561 (Exact = 0.7500)
center of mass
--------------
x = 0.06413735 y = 0.09435646 z = 0.16669684
moments of inertia (a.u.)
------------------
373.389112311157 -45.817977874802 -84.303415670313
-45.817977874802 300.822304345093 -108.401038906516
-84.303415670313 -108.401038906516 482.232635368463
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.329312 0.126844 1.175184 -1.631340
1 0 1 0 -0.625727 1.912078 -0.667390 -1.870414
1 0 0 1 -0.506149 -1.631383 -1.979488 3.104722
2 2 0 0 -23.744295 -76.164006 -74.489179 126.908891
2 1 1 0 -0.407542 -9.219337 -11.891077 20.702872
2 1 0 1 -0.204965 -22.933605 -23.154688 45.883328
2 0 2 0 -24.717510 -95.157812 -84.957663 155.397965
2 0 1 1 -0.833181 -28.278714 -26.094526 53.540059
2 0 0 2 -24.777274 -41.830802 -39.322086 56.375614
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.950019 -0.577218 -0.971343 -0.006577 -0.001634 0.002182
2 C -0.072452 -0.562517 -0.955232 0.004364 0.000762 0.002446
3 Cl 1.016792 1.894776 1.290367 0.000295 0.001621 -0.000109
4 C 1.082017 -2.999807 -0.308494 0.002931 -0.003399 -0.003517
5 H -0.086726 -4.433732 0.543699 -0.001200 0.002371 -0.001258
6 H 3.107131 -3.181569 -0.264179 -0.001226 0.001552 0.001155
7 H -3.648198 1.273571 -1.523375 0.001958 0.000145 0.000492
8 H -3.694293 -1.036769 0.883065 -0.000239 0.000770 -0.003098
9 H -3.607355 -1.995080 -2.313654 0.000451 -0.000343 0.001108
10 H 0.655369 0.129229 -2.746650 -0.000756 -0.001846 0.000599
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.94 |
----------------------------------------
| WALL | 0.06 | 35.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -578.04744528 -9.2D-04 0.00441 0.00113 0.11349 0.40231 2405.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.52279 0.00441
2 Stretch 1 7 1.08676 -0.00067
3 Stretch 1 8 1.08500 -0.00289
4 Stretch 1 9 1.09018 -0.00063
5 Stretch 2 3 1.85344 0.00116
6 Stretch 2 4 1.46759 -0.00110
7 Stretch 2 10 1.08674 -0.00141
8 Stretch 4 5 1.07780 -0.00151
9 Stretch 4 6 1.07621 -0.00133
10 Bend 1 2 3 108.55142 -0.00034
11 Bend 1 2 4 114.39829 0.00016
12 Bend 1 2 10 110.56276 0.00006
13 Bend 2 1 7 109.68542 -0.00156
14 Bend 2 1 8 111.04298 0.00130
15 Bend 2 1 9 109.03987 -0.00012
16 Bend 2 4 5 118.51706 -0.00144
17 Bend 2 4 6 119.87655 0.00004
18 Bend 3 2 4 109.73073 0.00085
19 Bend 3 2 10 102.28301 -0.00001
20 Bend 4 2 10 110.60455 -0.00071
21 Bend 5 4 6 119.95749 0.00125
22 Bend 7 1 8 108.76548 0.00007
23 Bend 7 1 9 109.67143 0.00082
24 Bend 8 1 9 108.61540 -0.00047
25 Torsion 1 2 4 5 -15.18200 -0.00014
26 Torsion 1 2 4 6 179.45412 0.00033
27 Torsion 3 2 1 7 58.87722 -0.00034
28 Torsion 3 2 1 8 -61.36904 -0.00023
29 Torsion 3 2 1 9 178.98835 -0.00037
30 Torsion 3 2 4 5 107.08230 0.00017
31 Torsion 3 2 4 6 -58.28158 0.00065
32 Torsion 4 2 1 7 -178.21806 0.00062
33 Torsion 4 2 1 8 61.53568 0.00073
34 Torsion 4 2 1 9 -58.10693 0.00059
35 Torsion 5 4 2 10 -140.81314 0.00024
36 Torsion 6 4 2 10 53.82298 0.00072
37 Torsion 7 1 2 10 -52.56503 -0.00017
38 Torsion 8 1 2 10 -172.81129 -0.00006
39 Torsion 9 1 2 10 67.54610 -0.00020
Restricting large step in mode 1 eval= 6.3D-05 step=-8.1D+00 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2405.4
Time prior to 1st pass: 2405.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0470410282 -7.34D+02 2.89D-04 8.95D-04 2427.8
2.32D-04 6.41D-04
d= 0,ls=0.0,diis 2 -578.0477080361 -6.67D-04 7.18D-05 3.22D-05 2450.2
6.57D-05 4.78D-05
d= 0,ls=0.0,diis 3 -578.0477805853 -7.25D-05 4.09D-05 4.53D-06 2472.6
3.67D-05 1.05D-05
d= 0,ls=0.0,diis 4 -578.0477949869 -1.44D-05 2.24D-05 2.22D-06 2495.0
2.41D-05 3.21D-06
d= 0,ls=0.0,diis 5 -578.0477986331 -3.65D-06 5.27D-06 1.21D-07 2517.3
5.21D-06 2.01D-07
d= 0,ls=0.0,diis 6 -578.0477988750 -2.42D-07 2.00D-06 4.94D-08 2539.7
1.65D-06 4.73D-08
Total DFT energy = -578.047798874995
One electron energy = -1102.420767962968
Coulomb energy = 415.053728825064
Exchange-Corr. energy = -46.663754262829
Nuclear repulsion energy = 155.982994525738
Numeric. integr. density = 40.999990203476
Total iterative time = 134.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026541D+02
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411435 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061612D+01
MO Center= -4.0D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566543 2 C s 31 0.453165 2 C s
39 0.072163 2 C s 35 0.025086 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056912D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566438 4 C s 97 0.453590 4 C s
105 0.050025 4 C s 101 0.031397 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054765D+01
MO Center= -1.6D+00, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566363 1 C s 2 0.453568 1 C s
10 0.054325 1 C s 6 0.030636 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795769D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615730 3 Cl s 61 0.498396 3 Cl s
60 -0.327516 3 Cl s 59 -0.121972 3 Cl s
64 0.025060 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521853D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.930872 3 Cl py 67 0.761310 3 Cl pz
65 0.295662 3 Cl px 69 0.252364 3 Cl py
70 0.206395 3 Cl pz 68 0.080160 3 Cl px
72 0.034419 3 Cl py 73 0.028385 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514455D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.754709 3 Cl px 66 -0.754736 3 Cl py
67 0.629307 3 Cl pz 68 0.204497 3 Cl px
69 -0.204502 3 Cl py 70 0.170517 3 Cl pz
71 0.027271 3 Cl px 72 -0.027049 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514139D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.937047 3 Cl px 67 -0.747505 3 Cl pz
66 0.313736 3 Cl py 68 0.253898 3 Cl px
70 -0.202537 3 Cl pz 69 0.085010 3 Cl py
71 0.033773 3 Cl px 73 -0.026963 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.647982D-01
MO Center= 1.1D-01, 7.6D-02, 8.6D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.426973 3 Cl s 35 0.311599 2 C s
62 -0.249536 3 Cl s 101 0.166239 4 C s
6 0.148154 1 C s 64 0.138741 3 Cl s
61 -0.129773 3 Cl s 31 -0.108757 2 C s
105 0.091393 4 C s 80 0.086644 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.583719D-01
MO Center= 1.2D-02, 5.0D-02, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.496845 3 Cl s 62 -0.289531 3 Cl s
6 -0.215348 1 C s 101 -0.208934 4 C s
64 0.193697 3 Cl s 35 -0.165922 2 C s
61 -0.150934 3 Cl s 105 -0.102978 4 C s
43 0.098338 2 C s 109 -0.096423 4 C s
Vector 11 Occ=1.000000D+00 E=-7.961575D-01
MO Center= -5.2D-01, -8.3D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.339797 4 C s 6 0.334679 1 C s
105 -0.166016 4 C s 10 0.132712 1 C s
2 -0.118840 1 C s 97 0.118374 4 C s
36 -0.097699 2 C px 1 -0.077607 1 C s
96 0.076454 4 C s 146 0.069977 7 H s
Vector 12 Occ=1.000000D+00 E=-6.744900D-01
MO Center= -7.6D-02, -6.0D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336035 2 C s 101 -0.207096 4 C s
63 -0.160086 3 Cl s 6 -0.158135 1 C s
176 0.118592 10 H s 105 -0.112174 4 C s
175 0.111899 10 H s 31 -0.102668 2 C s
64 -0.099210 3 Cl s 103 0.096787 4 C py
Vector 13 Occ=1.000000D+00 E=-5.602416D-01
MO Center= -1.6D-02, -7.6D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.197465 4 C px 43 0.183499 2 C s
136 0.157756 6 H s 38 -0.139096 2 C pz
98 0.137208 4 C px 135 0.115565 6 H s
146 0.105463 7 H s 42 -0.103522 2 C pz
106 0.101625 4 C px 7 -0.096878 1 C px
Vector 14 Occ=1.000000D+00 E=-5.258461D-01
MO Center= -5.4D-01, -2.4D-01, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.169007 3 Cl py 64 0.162071 3 Cl s
9 -0.148911 1 C pz 38 -0.139609 2 C pz
166 0.139435 9 H s 8 -0.134198 1 C py
76 0.116224 3 Cl pz 66 -0.111084 3 Cl py
42 -0.105986 2 C pz 102 -0.105563 4 C px
Vector 15 Occ=1.000000D+00 E=-5.153786D-01
MO Center= -2.8D-01, -9.8D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.209164 4 C py 126 -0.173418 5 H s
99 0.142514 4 C py 36 0.134432 2 C px
37 -0.134061 2 C py 125 -0.125728 5 H s
8 -0.118863 1 C py 7 -0.110134 1 C px
107 0.109153 4 C py 156 0.097727 8 H s
Vector 16 Occ=1.000000D+00 E=-4.489012D-01
MO Center= -8.3D-01, -3.3D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.178623 8 H s 9 0.164207 1 C pz
43 0.155063 2 C s 76 -0.145327 3 Cl pz
155 0.133097 8 H s 13 0.126475 1 C pz
8 -0.124960 1 C py 176 0.125072 10 H s
5 0.113352 1 C pz 37 0.112798 2 C py
Vector 17 Occ=1.000000D+00 E=-4.471861D-01
MO Center= -3.4D-01, -4.6D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.185174 2 C px 7 0.176302 1 C px
102 0.164086 4 C px 75 0.154945 3 Cl py
40 -0.145680 2 C px 146 -0.129639 7 H s
106 0.128796 4 C px 136 0.126080 6 H s
32 -0.118881 2 C px 3 0.116847 1 C px
Vector 18 Occ=1.000000D+00 E=-4.409989D-01
MO Center= -6.4D-01, -2.0D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.210411 3 Cl py 8 0.162724 1 C py
166 -0.162688 9 H s 76 0.156175 3 Cl pz
66 -0.135301 3 Cl py 12 0.129587 1 C py
37 -0.127838 2 C py 9 0.123796 1 C pz
165 -0.118492 9 H s 146 0.113861 7 H s
Vector 19 Occ=1.000000D+00 E=-3.653974D-01
MO Center= 4.2D-01, 6.9D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.382812 3 Cl px 75 -0.259960 3 Cl py
77 0.260677 3 Cl px 76 0.246145 3 Cl pz
65 -0.235610 3 Cl px 78 -0.190603 3 Cl py
71 0.179033 3 Cl px 66 0.159705 3 Cl py
79 0.159606 3 Cl pz 67 -0.152047 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.587008D-01
MO Center= 4.2D-01, 7.9D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.354799 3 Cl px 76 -0.345784 3 Cl pz
77 0.244993 3 Cl px 79 -0.243371 3 Cl pz
65 -0.218281 3 Cl px 67 0.211869 3 Cl pz
75 0.196608 3 Cl py 71 0.166513 3 Cl px
73 -0.161350 3 Cl pz 176 -0.138563 10 H s
Vector 21 Occ=1.000000D+00 E=-2.875693D-01
MO Center= 5.2D-01, -1.1D+00, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.373674 4 C pz 104 0.340243 4 C pz
75 0.256170 3 Cl py 100 0.222465 4 C pz
78 0.180924 3 Cl py 107 0.176809 4 C py
80 -0.168145 3 Cl s 103 0.159272 4 C py
43 0.152000 2 C s 66 -0.152124 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.166272D-03
MO Center= -7.7D-01, -1.1D+00, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.010638 1 C s 109 3.557131 4 C s
43 -3.029634 2 C s 178 -1.729059 10 H s
168 -1.504533 9 H s 128 -1.441307 5 H s
44 1.285286 2 C px 46 -1.011809 2 C pz
138 -0.952119 6 H s 148 -0.880279 7 H s
Vector 23 Occ=0.000000D+00 E= 1.343469D-02
MO Center= -4.2D-01, -1.1D+00, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.185129 2 C s 14 -3.894063 1 C s
178 -3.470953 10 H s 128 2.456646 5 H s
109 -1.878618 4 C s 158 1.211547 8 H s
46 -0.880823 2 C pz 15 -0.742369 1 C px
45 0.675079 2 C py 168 0.611637 9 H s
Vector 24 Occ=0.000000D+00 E= 1.602602D-02
MO Center= 2.3D-01, -1.2D+00, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.285415 1 C s 109 -3.295893 4 C s
138 3.057282 6 H s 148 -2.015571 7 H s
168 -1.130718 9 H s 128 1.086099 5 H s
110 -1.031742 4 C px 158 -0.947528 8 H s
16 0.593244 1 C py 43 -0.521541 2 C s
Vector 25 Occ=0.000000D+00 E= 3.008132D-02
MO Center= -1.9D+00, -7.9D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.839700 9 H s 158 -2.829380 8 H s
148 -2.192680 7 H s 138 -1.850838 6 H s
128 1.574516 5 H s 178 1.213775 10 H s
110 1.203436 4 C px 44 -1.109622 2 C px
17 1.047368 1 C pz 43 0.939287 2 C s
Vector 26 Occ=0.000000D+00 E= 3.925208D-02
MO Center= -1.1D-01, -7.7D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.706332 2 C s 14 -4.455603 1 C s
138 3.856710 6 H s 109 -3.619679 4 C s
128 -3.352703 5 H s 80 -3.056426 3 Cl s
178 -2.986140 10 H s 168 2.042650 9 H s
110 -1.755019 4 C px 111 -1.677526 4 C py
Vector 27 Occ=0.000000D+00 E= 4.788271D-02
MO Center= -3.1D-01, 3.5D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.938889 2 C s 109 -7.816600 4 C s
14 -3.965677 1 C s 148 3.807691 7 H s
158 -3.260414 8 H s 80 2.821303 3 Cl s
45 -2.637509 2 C py 128 2.103395 5 H s
110 1.997545 4 C px 44 -1.595445 2 C px
Vector 28 Occ=0.000000D+00 E= 4.878603D-02
MO Center= -4.4D-01, -8.3D-02, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.689315 5 H s 138 -3.255767 6 H s
148 2.981197 7 H s 14 2.504363 1 C s
80 -2.513769 3 Cl s 158 -2.426355 8 H s
110 2.157128 4 C px 168 -2.124886 9 H s
46 1.968756 2 C pz 109 -1.740088 4 C s
Vector 29 Occ=0.000000D+00 E= 7.226743D-02
MO Center= -2.9D-02, -5.7D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.453246 2 C s 109 -11.477717 4 C s
14 -10.493366 1 C s 15 -3.832201 1 C px
178 3.781062 10 H s 45 -3.683135 2 C py
46 3.524075 2 C pz 168 -3.381021 9 H s
44 -2.979025 2 C px 111 -2.781109 4 C py
Vector 30 Occ=0.000000D+00 E= 8.439378D-02
MO Center= -3.6D-01, -6.0D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.950865 2 C s 109 -8.352896 4 C s
45 -4.618070 2 C py 14 -3.448184 1 C s
111 -3.093105 4 C py 158 2.587336 8 H s
16 2.293968 1 C py 80 1.568322 3 Cl s
148 -1.567223 7 H s 128 -1.357200 5 H s
Vector 31 Occ=0.000000D+00 E= 9.148918D-02
MO Center= -5.4D-01, -3.0D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.575643 2 C s 14 -11.228264 1 C s
44 -5.171412 2 C px 15 -4.494723 1 C px
80 -2.387440 3 Cl s 109 -1.693654 4 C s
178 1.621401 10 H s 168 -1.404559 9 H s
128 1.285867 5 H s 148 -1.242358 7 H s
Vector 32 Occ=0.000000D+00 E= 1.064418D-01
MO Center= -1.1D-01, 3.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.942481 2 C s 109 -10.637504 4 C s
14 -7.715518 1 C s 45 -4.100955 2 C py
168 3.398169 9 H s 111 -3.215440 4 C py
15 -3.160117 1 C px 158 -2.364868 8 H s
16 2.318591 1 C py 17 2.305010 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.136634D-01
MO Center= 1.2D-01, -1.3D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.292525 2 C s 14 -3.606546 1 C s
128 -2.980972 5 H s 44 -2.707582 2 C px
109 2.510611 4 C s 45 2.467553 2 C py
158 2.208618 8 H s 80 -2.167333 3 Cl s
16 -1.754789 1 C py 111 -1.608331 4 C py
Vector 34 Occ=0.000000D+00 E= 1.258405D-01
MO Center= -4.1D-01, -1.9D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.658035 4 C s 14 -13.800146 1 C s
43 -9.889456 2 C s 44 -9.365289 2 C px
46 -6.928511 2 C pz 45 6.511555 2 C py
15 -5.350623 1 C px 111 5.254476 4 C py
80 5.065187 3 Cl s 158 -5.021283 8 H s
Vector 35 Occ=0.000000D+00 E= 1.275169D-01
MO Center= 7.3D-01, -3.0D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.696950 1 C s 44 5.470102 2 C px
109 -3.071322 4 C s 112 2.793463 4 C pz
46 -2.619617 2 C pz 81 -2.336016 3 Cl px
128 -2.069036 5 H s 168 1.824942 9 H s
15 1.711122 1 C px 111 -1.588180 4 C py
Vector 36 Occ=0.000000D+00 E= 1.302263D-01
MO Center= -9.1D-01, -9.1D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.966203 1 C s 44 7.826442 2 C px
43 -5.492021 2 C s 111 -4.304685 4 C py
128 -4.199679 5 H s 15 3.108405 1 C px
46 -2.947324 2 C pz 178 -2.559650 10 H s
112 2.452766 4 C pz 148 -2.248193 7 H s
Vector 37 Occ=0.000000D+00 E= 1.321498D-01
MO Center= 1.0D-01, 1.4D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.175980 2 C s 80 -11.739568 3 Cl s
46 6.504587 2 C pz 109 -6.300588 4 C s
14 -5.241746 1 C s 45 4.419635 2 C py
83 3.484706 3 Cl pz 17 -2.803903 1 C pz
15 -2.546214 1 C px 112 -2.014276 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.370298D-01
MO Center= 8.4D-02, -3.4D-02, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.677664 2 C px 128 -4.504423 5 H s
111 -3.986924 4 C py 168 3.948191 9 H s
110 -3.710043 4 C px 138 2.756826 6 H s
109 -2.413586 4 C s 15 2.156905 1 C px
45 1.877132 2 C py 16 1.855789 1 C py
Vector 39 Occ=0.000000D+00 E= 1.498783D-01
MO Center= -2.7D-01, -6.7D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.451422 1 C s 43 -7.816413 2 C s
178 6.307339 10 H s 46 4.591290 2 C pz
128 -3.808290 5 H s 111 -3.484037 4 C py
44 3.439730 2 C px 109 -3.300158 4 C s
15 2.969311 1 C px 45 -2.395162 2 C py
Vector 40 Occ=0.000000D+00 E= 1.511470D-01
MO Center= -9.8D-03, -6.1D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.215034 2 C s 14 -6.970225 1 C s
138 -6.442030 6 H s 110 6.011423 4 C px
148 5.996001 7 H s 16 -3.519200 1 C py
111 -2.608713 4 C py 109 -2.554288 4 C s
178 -2.456920 10 H s 15 2.383921 1 C px
Vector 41 Occ=0.000000D+00 E= 1.600947D-01
MO Center= 2.2D-01, -6.5D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.372535 4 C s 14 -12.721350 1 C s
43 -7.421646 2 C s 44 -6.412207 2 C px
111 4.332881 4 C py 15 -4.220571 1 C px
46 3.836944 2 C pz 178 3.668904 10 H s
148 -3.380025 7 H s 17 -3.077814 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.684461D-01
MO Center= -6.7D-02, -1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.822239 2 C s 14 -18.848590 1 C s
109 -8.853827 4 C s 138 8.555358 6 H s
110 -7.251300 4 C px 128 -6.751709 5 H s
15 -4.512698 1 C px 111 -3.581716 4 C py
178 -3.500947 10 H s 158 2.729889 8 H s
Vector 43 Occ=0.000000D+00 E= 1.841724D-01
MO Center= -9.4D-01, -9.6D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.478076 2 C s 109 -27.795904 4 C s
14 -10.150124 1 C s 110 8.058152 4 C px
45 -6.818323 2 C py 148 6.342827 7 H s
46 5.463736 2 C pz 128 4.969811 5 H s
158 -4.587851 8 H s 111 -4.224991 4 C py
Vector 44 Occ=0.000000D+00 E= 1.910866D-01
MO Center= -1.3D+00, -6.3D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.871749 2 C s 14 -19.277594 1 C s
80 -12.459507 3 Cl s 109 -7.859873 4 C s
168 6.975893 9 H s 44 -5.877594 2 C px
46 4.242714 2 C pz 15 -3.967330 1 C px
158 -3.732723 8 H s 17 3.487921 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.155111D-01
MO Center= -7.6D-01, -4.1D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.315704 4 C s 43 -8.150020 2 C s
46 -4.751504 2 C pz 45 4.432147 2 C py
178 -3.536105 10 H s 80 3.443356 3 Cl s
111 3.385133 4 C py 44 -2.368302 2 C px
147 -2.365267 7 H s 127 2.091089 5 H s
Vector 46 Occ=0.000000D+00 E= 2.245341D-01
MO Center= -4.8D-01, -8.2D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.943006 2 C s 14 -24.758481 1 C s
109 -18.984139 4 C s 44 -10.701283 2 C px
15 -6.841406 1 C px 45 -6.085613 2 C py
80 5.758940 3 Cl s 110 4.648833 4 C px
178 3.799024 10 H s 39 -3.246087 2 C s
Vector 47 Occ=0.000000D+00 E= 2.362765D-01
MO Center= -4.3D-01, -1.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.956845 3 Cl s 109 -13.489215 4 C s
45 -8.274812 2 C py 43 -7.887606 2 C s
14 4.726690 1 C s 46 -4.303529 2 C pz
83 -3.384601 3 Cl pz 167 -3.368647 9 H s
82 -3.311111 3 Cl py 64 -3.177274 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.466912D-01
MO Center= -8.2D-02, -7.8D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.455216 2 C s 110 5.612593 4 C px
109 -5.555382 4 C s 14 5.194673 1 C s
137 -4.092544 6 H s 138 -4.000993 6 H s
105 3.406409 4 C s 147 3.000551 7 H s
16 -2.737973 1 C py 44 2.363244 2 C px
Vector 49 Occ=0.000000D+00 E= 2.706926D-01
MO Center= 1.2D-01, -6.8D-01, -3.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.226433 2 C s 14 -15.354509 1 C s
109 -7.735193 4 C s 80 -7.254044 3 Cl s
177 -4.567370 10 H s 110 -3.841610 4 C px
15 -3.359549 1 C px 44 3.365705 2 C px
111 -3.299303 4 C py 178 -2.994481 10 H s
Vector 50 Occ=0.000000D+00 E= 2.959226D-01
MO Center= -2.2D-01, -5.9D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.662272 1 C s 109 -7.735763 4 C s
43 -5.203616 2 C s 44 4.728774 2 C px
15 4.609308 1 C px 45 -4.317646 2 C py
39 -4.049278 2 C s 105 3.783848 4 C s
110 3.272966 4 C px 111 -3.031511 4 C py
Vector 51 Occ=0.000000D+00 E= 3.093906D-01
MO Center= -6.4D-01, -4.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.729352 2 C s 14 -25.166410 1 C s
109 -14.050777 4 C s 10 -8.825446 1 C s
39 7.863276 2 C s 178 -3.904317 10 H s
105 -3.734248 4 C s 148 3.586944 7 H s
147 3.501204 7 H s 127 3.273660 5 H s
Vector 52 Occ=0.000000D+00 E= 3.371740D-01
MO Center= -7.7D-01, -3.7D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.578015 2 C s 109 -21.807910 4 C s
80 -16.885520 3 Cl s 14 8.461771 1 C s
157 -5.953644 8 H s 177 -5.946041 10 H s
46 5.524530 2 C pz 111 -5.020461 4 C py
167 -3.898781 9 H s 147 -3.544079 7 H s
Vector 53 Occ=0.000000D+00 E= 4.169800D-01
MO Center= -3.0D-01, -5.7D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.673682 4 C s 10 -4.029597 1 C s
101 -3.076943 4 C s 167 2.312880 9 H s
43 -2.287690 2 C s 168 1.826525 9 H s
107 1.812521 4 C py 119 -1.697079 4 C dxx
14 -1.619972 1 C s 124 -1.623832 4 C dzz
Vector 54 Occ=0.000000D+00 E= 4.217560D-01
MO Center= -1.3D-01, 2.3D-01, -9.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.169564 2 C s 14 -8.159067 1 C s
10 -5.733485 1 C s 80 -3.749382 3 Cl s
109 -3.641174 4 C s 105 -3.193958 4 C s
44 -3.115332 2 C px 39 -2.495962 2 C s
6 2.291519 1 C s 46 1.836199 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.365592D-01
MO Center= -1.9D-01, 4.1D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -4.062804 4 C s 64 -3.956303 3 Cl s
39 3.785722 2 C s 44 -2.976472 2 C px
46 2.847947 2 C pz 110 2.696833 4 C px
138 -2.481674 6 H s 80 -2.166219 3 Cl s
157 -2.122038 8 H s 158 -1.923067 8 H s
Vector 56 Occ=0.000000D+00 E= 4.433903D-01
MO Center= -1.4D-01, -3.4D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.585006 2 C s 109 -18.092756 4 C s
14 -7.929688 1 C s 10 -5.993939 1 C s
45 -4.888994 2 C py 46 3.370553 2 C pz
111 -2.943666 4 C py 178 2.434713 10 H s
147 2.398076 7 H s 137 2.224341 6 H s
Vector 57 Occ=0.000000D+00 E= 4.566343D-01
MO Center= -6.4D-02, -4.5D-01, -2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.378105 2 C s 39 -3.853345 2 C s
128 3.853018 5 H s 10 3.632702 1 C s
110 3.223773 4 C px 109 -3.138020 4 C s
105 2.294097 4 C s 138 -2.226168 6 H s
147 -2.192567 7 H s 127 2.087964 5 H s
Vector 58 Occ=0.000000D+00 E= 4.758467D-01
MO Center= -1.8D-01, -8.1D-02, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.076608 2 C s 105 -5.951006 4 C s
39 2.750250 2 C s 17 2.445477 1 C pz
158 -2.220697 8 H s 64 -2.099455 3 Cl s
10 -2.003015 1 C s 101 1.908512 4 C s
80 -1.673475 3 Cl s 42 1.657718 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.908374D-01
MO Center= -8.2D-02, 6.4D-01, 9.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.734901 1 C s 109 6.637062 4 C s
39 -5.013612 2 C s 43 -2.882052 2 C s
14 -2.769025 1 C s 44 -2.730334 2 C px
6 -1.889440 1 C s 78 -1.651986 3 Cl py
45 1.499155 2 C py 35 1.421184 2 C s
Vector 60 Occ=0.000000D+00 E= 5.013116D-01
MO Center= 3.1D-01, 3.5D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.955589 1 C s 39 -4.108946 2 C s
14 -3.192589 1 C s 43 2.864199 2 C s
138 -2.392906 6 H s 110 2.233155 4 C px
6 -1.931364 1 C s 40 1.904377 2 C px
137 -1.906282 6 H s 77 -1.894351 3 Cl px
Vector 61 Occ=0.000000D+00 E= 5.091098D-01
MO Center= -1.9D-01, -1.5D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.835256 2 C s 39 -11.282174 2 C s
109 -8.437633 4 C s 46 7.542045 2 C pz
10 6.979747 1 C s 80 -6.306601 3 Cl s
14 -6.143635 1 C s 178 3.239135 10 H s
35 3.176988 2 C s 45 -2.370877 2 C py
Vector 62 Occ=0.000000D+00 E= 5.266556D-01
MO Center= -6.2D-02, -3.8D-01, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.760989 2 C s 14 -7.866444 1 C s
80 -3.455108 3 Cl s 178 -2.867893 10 H s
110 -2.624898 4 C px 109 2.436211 4 C s
128 -2.409262 5 H s 39 -2.328547 2 C s
177 -2.272066 10 H s 138 2.253422 6 H s
Vector 63 Occ=0.000000D+00 E= 5.289108D-01
MO Center= 5.0D-01, -8.1D-02, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.058901 1 C s 43 -6.375844 2 C s
39 -6.055535 2 C s 105 4.829324 4 C s
44 4.720331 2 C px 80 3.969802 3 Cl s
109 -2.948911 4 C s 10 -2.496561 1 C s
111 -2.264804 4 C py 45 -2.111496 2 C py
Vector 64 Occ=0.000000D+00 E= 5.405845D-01
MO Center= 3.0D-01, -1.1D+00, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.878278 4 C s 109 -6.394223 4 C s
138 2.919891 6 H s 101 -2.597241 4 C s
80 2.407427 3 Cl s 10 2.002821 1 C s
45 -1.898556 2 C py 110 -1.797743 4 C px
64 -1.743819 3 Cl s 122 -1.610028 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.539842D-01
MO Center= -2.8D-01, -3.6D-01, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.411276 2 C s 10 -5.475343 1 C s
43 3.151448 2 C s 14 3.034623 1 C s
177 -2.910256 10 H s 80 -2.368399 3 Cl s
158 -2.355766 8 H s 35 -2.333482 2 C s
12 1.922897 1 C py 16 -1.875144 1 C py
Vector 66 Occ=0.000000D+00 E= 5.747229D-01
MO Center= -7.3D-02, -8.8D-01, -4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.923866 1 C s 105 7.802056 4 C s
10 6.755609 1 C s 43 -6.679079 2 C s
80 -5.550840 3 Cl s 64 4.882727 3 Cl s
39 -4.402899 2 C s 127 -3.409749 5 H s
109 3.376079 4 C s 15 3.040300 1 C px
Vector 67 Occ=0.000000D+00 E= 5.773729D-01
MO Center= -3.3D-01, -9.9D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.789045 2 C s 14 -10.040981 1 C s
109 -5.561150 4 C s 39 -5.358892 2 C s
10 -4.524232 1 C s 167 3.003699 9 H s
80 -2.505783 3 Cl s 44 -2.365939 2 C px
15 -2.251609 1 C px 45 -1.835295 2 C py
Vector 68 Occ=0.000000D+00 E= 5.842792D-01
MO Center= -2.5D-01, -9.1D-01, -3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.419111 2 C s 43 4.940485 2 C s
105 -4.697967 4 C s 80 -3.240492 3 Cl s
10 3.055670 1 C s 177 -2.562339 10 H s
168 2.451882 9 H s 44 2.381229 2 C px
128 -2.182439 5 H s 167 -2.039791 9 H s
Vector 69 Occ=0.000000D+00 E= 5.895343D-01
MO Center= -1.4D+00, 2.5D-01, -6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.024625 1 C s 147 -3.310288 7 H s
39 -3.279138 2 C s 148 2.644975 7 H s
6 -2.495846 1 C s 11 -2.462316 1 C px
12 2.425921 1 C py 44 2.138609 2 C px
14 2.094096 1 C s 15 1.986422 1 C px
Vector 70 Occ=0.000000D+00 E= 6.099014D-01
MO Center= -1.1D+00, -6.2D-01, -3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.059429 2 C s 14 6.292387 1 C s
43 -5.911270 2 C s 109 4.157255 4 C s
157 -3.419364 8 H s 13 3.347129 1 C pz
80 -3.140720 3 Cl s 44 2.937565 2 C px
158 2.862314 8 H s 35 -2.403557 2 C s
Vector 71 Occ=0.000000D+00 E= 6.103848D-01
MO Center= -7.6D-01, -3.6D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.252717 4 C s 109 3.131926 4 C s
43 -3.080611 2 C s 12 2.413765 1 C py
127 -2.217904 5 H s 147 -2.148736 7 H s
110 -2.014902 4 C px 167 1.949182 9 H s
157 1.800418 8 H s 10 -1.789678 1 C s
Vector 72 Occ=0.000000D+00 E= 6.200822D-01
MO Center= 2.7D-01, -7.7D-01, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.921372 1 C s 39 -5.492949 2 C s
10 5.334422 1 C s 43 -4.495073 2 C s
137 -3.172360 6 H s 106 2.933260 4 C px
105 2.572386 4 C s 167 -2.154737 9 H s
6 -1.721458 1 C s 177 1.688953 10 H s
Vector 73 Occ=0.000000D+00 E= 6.272073D-01
MO Center= -2.1D-01, -6.6D-02, -4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.859801 2 C s 39 13.906980 2 C s
109 -12.541540 4 C s 14 -10.003015 1 C s
10 -8.751874 1 C s 64 -5.604111 3 Cl s
177 -5.076155 10 H s 105 -3.773947 4 C s
11 -3.544050 1 C px 35 -2.692716 2 C s
Vector 74 Occ=0.000000D+00 E= 6.555035D-01
MO Center= -4.0D-02, -1.1D+00, -7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.676255 1 C s 43 -8.700519 2 C s
10 5.618834 1 C s 80 4.150996 3 Cl s
64 -3.694465 3 Cl s 127 -3.178753 5 H s
44 2.792701 2 C px 137 2.683804 6 H s
110 -2.386632 4 C px 167 -2.308676 9 H s
Vector 75 Occ=0.000000D+00 E= 6.739125D-01
MO Center= -1.6D-02, -2.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.271429 2 C s 109 -11.446154 4 C s
10 9.727203 1 C s 64 -6.901823 3 Cl s
157 -4.124552 8 H s 40 3.770715 2 C px
105 -3.771910 4 C s 177 -3.351856 10 H s
44 -3.191391 2 C px 14 -3.097712 1 C s
Vector 76 Occ=0.000000D+00 E= 6.894357D-01
MO Center= 5.3D-02, -5.7D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.762055 4 C s 105 9.860935 4 C s
39 -7.850934 2 C s 80 7.180844 3 Cl s
45 -5.191095 2 C py 41 4.409912 2 C py
107 4.205844 4 C py 64 -4.140825 3 Cl s
10 -3.480097 1 C s 110 2.992567 4 C px
Vector 77 Occ=0.000000D+00 E= 7.319070D-01
MO Center= -7.6D-01, -2.7D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.236080 1 C s 80 -9.494174 3 Cl s
43 9.072180 2 C s 109 -5.328766 4 C s
157 -4.279409 8 H s 64 3.803098 3 Cl s
44 3.736041 2 C px 46 3.291202 2 C pz
11 -3.121359 1 C px 147 -3.057605 7 H s
Vector 78 Occ=0.000000D+00 E= 7.379183D-01
MO Center= -3.7D-01, -3.8D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.190777 2 C s 39 -19.755310 2 C s
109 -13.276206 4 C s 14 -11.267289 1 C s
10 7.785774 1 C s 105 6.687229 4 C s
35 5.602748 2 C s 80 -4.073059 3 Cl s
58 3.393214 2 C dzz 111 -2.836898 4 C py
Vector 79 Occ=0.000000D+00 E= 7.951001D-01
MO Center= -1.8D-01, -2.0D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.883884 2 C s 39 -9.033726 2 C s
14 -8.875890 1 C s 10 5.166846 1 C s
80 -3.431746 3 Cl s 35 2.515295 2 C s
64 2.190771 3 Cl s 11 2.088602 1 C px
15 -2.033381 1 C px 105 1.646663 4 C s
Vector 80 Occ=0.000000D+00 E= 8.100133D-01
MO Center= -1.1D-01, -4.1D-01, -4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.749297 2 C s 109 -4.284146 4 C s
39 -3.749368 2 C s 105 3.616179 4 C s
106 2.504259 4 C px 40 -2.475216 2 C px
12 -2.231407 1 C py 136 -1.755268 6 H s
107 1.737433 4 C py 111 -1.454441 4 C py
Vector 81 Occ=0.000000D+00 E= 8.549810D-01
MO Center= -3.3D-01, -4.6D-01, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.517984 2 C s 14 -3.528736 1 C s
10 3.410333 1 C s 39 -2.739369 2 C s
109 -1.848892 4 C s 6 -1.322557 1 C s
13 1.020582 1 C pz 42 -1.013107 2 C pz
101 0.938071 4 C s 136 -0.908769 6 H s
Vector 82 Occ=0.000000D+00 E= 8.770833D-01
MO Center= 2.3D-01, 1.4D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.739535 3 Cl s 39 -5.788760 2 C s
43 5.731279 2 C s 80 -3.815679 3 Cl s
63 -2.884637 3 Cl s 105 -2.847864 4 C s
10 2.051506 1 C s 90 -1.825229 3 Cl dxx
78 -1.554160 3 Cl py 95 -1.456916 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.063451D-01
MO Center= -4.8D-01, -7.6D-01, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.552607 2 C s 10 -3.501121 1 C s
109 -2.445220 4 C s 40 -2.187878 2 C px
64 -2.087572 3 Cl s 14 1.947313 1 C s
43 1.720767 2 C s 106 1.689811 4 C px
44 1.501485 2 C px 136 -1.364495 6 H s
Vector 84 Occ=0.000000D+00 E= 9.448777D-01
MO Center= -4.6D-01, -9.4D-01, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.978923 1 C s 43 -5.365917 2 C s
39 -4.692013 2 C s 109 3.814883 4 C s
40 2.624140 2 C px 106 -1.968582 4 C px
11 1.676588 1 C px 6 -1.444164 1 C s
136 1.364479 6 H s 35 1.286030 2 C s
Vector 85 Occ=0.000000D+00 E= 9.877231D-01
MO Center= 3.7D-02, -9.4D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.277065 4 C s 109 3.147674 4 C s
39 3.123225 2 C s 64 -2.954281 3 Cl s
10 2.397992 1 C s 40 1.857078 2 C px
43 -1.756511 2 C s 11 1.173771 1 C px
146 1.128089 7 H s 156 -1.065465 8 H s
Vector 86 Occ=0.000000D+00 E= 1.017706D+00
MO Center= -3.3D-01, -4.9D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.076070 3 Cl s 42 -3.788208 2 C pz
10 -3.584028 1 C s 40 2.223297 2 C px
6 2.185547 1 C s 106 -1.898875 4 C px
177 -1.888632 10 H s 176 -1.834665 10 H s
14 1.487039 1 C s 105 1.478472 4 C s
Vector 87 Occ=0.000000D+00 E= 1.024108D+00
MO Center= -2.1D-02, -1.2D+00, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.537326 2 C s 105 -5.543793 4 C s
41 -3.560119 2 C py 43 -3.106511 2 C s
42 2.623781 2 C pz 106 2.037060 4 C px
10 -2.004764 1 C s 107 -1.915790 4 C py
110 -1.463993 4 C px 176 1.387165 10 H s
Vector 88 Occ=0.000000D+00 E= 1.061871D+00
MO Center= -2.6D-01, -5.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.951043 2 C s 64 -6.050307 3 Cl s
43 -2.791036 2 C s 63 1.964549 3 Cl s
35 -1.914377 2 C s 80 1.762110 3 Cl s
46 -1.743681 2 C pz 105 -1.729056 4 C s
109 1.708884 4 C s 28 1.460289 1 C dyz
Vector 89 Occ=0.000000D+00 E= 1.089627D+00
MO Center= -5.5D-01, -6.2D-01, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.662920 2 C s 105 -4.565879 4 C s
14 -3.256223 1 C s 109 -1.998929 4 C s
46 1.469361 2 C pz 41 -1.426779 2 C py
80 -1.403150 3 Cl s 110 -1.292120 4 C px
107 -1.264458 4 C py 101 1.180545 4 C s
Vector 90 Occ=0.000000D+00 E= 1.104246D+00
MO Center= -5.7D-01, -7.7D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.101880 4 C s 43 -2.760523 2 C s
39 2.532634 2 C s 64 -2.064986 3 Cl s
12 1.924989 1 C py 40 1.908470 2 C px
41 -1.802615 2 C py 146 -1.780369 7 H s
46 -1.504657 2 C pz 45 1.488902 2 C py
Vector 91 Occ=0.000000D+00 E= 1.154133D+00
MO Center= -7.0D-01, -5.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.384552 2 C pz 13 4.085511 1 C pz
10 2.481424 1 C s 39 -2.408789 2 C s
105 2.336973 4 C s 176 -1.589853 10 H s
17 -1.417854 1 C pz 123 1.416801 4 C dyz
158 1.386756 8 H s 156 -1.343655 8 H s
Vector 92 Occ=0.000000D+00 E= 1.180852D+00
MO Center= -8.3D-01, -3.9D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.535366 2 C s 39 7.685063 2 C s
14 -5.510893 1 C s 10 -5.254768 1 C s
105 -5.132644 4 C s 64 -3.972427 3 Cl s
109 -3.403830 4 C s 27 2.508710 1 C dyy
80 -2.478793 3 Cl s 6 2.440658 1 C s
Vector 93 Occ=0.000000D+00 E= 1.196091D+00
MO Center= -3.6D-01, -5.2D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.395582 2 C s 41 -4.079883 2 C py
101 -2.612458 4 C s 12 2.525095 1 C py
43 -2.310049 2 C s 10 -1.882092 1 C s
42 1.840696 2 C pz 119 -1.775168 4 C dxx
122 -1.751778 4 C dyy 64 -1.667398 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.224101D+00
MO Center= -4.6D-01, -7.8D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.320534 2 C s 64 -3.228456 3 Cl s
10 -3.026836 1 C s 41 2.552107 2 C py
109 -2.333752 4 C s 39 1.770314 2 C s
105 -1.773359 4 C s 119 1.573060 4 C dxx
42 1.531733 2 C pz 45 -1.528096 2 C py
Vector 95 Occ=0.000000D+00 E= 1.236057D+00
MO Center= -4.3D-01, -7.3D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.553549 4 C s 43 -5.813738 2 C s
101 -4.265465 4 C s 10 -3.367059 1 C s
119 -3.230803 4 C dxx 124 -2.731719 4 C dzz
109 2.516272 4 C s 46 -2.420752 2 C pz
122 -2.045263 4 C dyy 6 1.751419 1 C s
Vector 96 Occ=0.000000D+00 E= 1.277858D+00
MO Center= -4.0D-01, -9.2D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.215413 2 C s 105 -8.661828 4 C s
39 8.424773 2 C s 14 -6.675528 1 C s
10 -6.343100 1 C s 107 -4.054186 4 C py
11 -2.762011 1 C px 109 -2.559388 4 C s
41 -2.457933 2 C py 106 2.192433 4 C px
Vector 97 Occ=0.000000D+00 E= 1.292549D+00
MO Center= -4.2D-01, -8.4D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.140745 1 C s 105 -7.869555 4 C s
109 6.647482 4 C s 39 5.674791 2 C s
43 -3.981171 2 C s 11 2.986391 1 C px
29 -2.965652 1 C dzz 6 -2.848004 1 C s
40 2.855398 2 C px 41 -2.802598 2 C py
Vector 98 Occ=0.000000D+00 E= 1.314641D+00
MO Center= -8.1D-02, -8.3D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.571747 2 C s 10 -3.768098 1 C s
40 -3.529070 2 C px 109 -3.286063 4 C s
14 -2.537746 1 C s 11 -2.330975 1 C px
127 1.897801 5 H s 110 1.766578 4 C px
39 -1.651604 2 C s 64 1.631619 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.332746D+00
MO Center= -8.8D-01, -4.1D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.615030 4 C s 64 -2.929225 3 Cl s
40 -2.800159 2 C px 39 2.658547 2 C s
41 2.380089 2 C py 10 -2.294401 1 C s
44 2.079047 2 C px 109 -2.058361 4 C s
107 2.018951 4 C py 35 -1.777902 2 C s
Vector 100 Occ=0.000000D+00 E= 1.344462D+00
MO Center= -6.0D-01, -6.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.347461 2 C s 39 -5.659051 2 C s
109 -5.145377 4 C s 14 -4.186506 1 C s
40 2.713315 2 C px 58 2.255989 2 C dzz
35 2.148238 2 C s 41 2.023481 2 C py
6 1.989610 1 C s 105 1.975234 4 C s
Vector 101 Occ=0.000000D+00 E= 1.379403D+00
MO Center= -8.5D-01, -4.4D-01, -6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.921951 2 C s 10 2.949106 1 C s
14 -2.840665 1 C s 24 -2.530049 1 C dxx
136 2.492521 6 H s 119 -2.465306 4 C dxx
6 -2.314030 1 C s 11 -2.179811 1 C px
27 -2.075703 1 C dyy 101 -1.689227 4 C s
Vector 102 Occ=0.000000D+00 E= 1.392566D+00
MO Center= -4.6D-01, -4.9D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.771072 3 Cl s 14 -1.452429 1 C s
25 -1.358316 1 C dxy 57 1.358663 2 C dyz
105 1.325927 4 C s 43 -1.168601 2 C s
109 -1.128048 4 C s 147 1.074496 7 H s
45 -1.038168 2 C py 53 -1.005708 2 C dxx
Vector 103 Occ=0.000000D+00 E= 1.416935D+00
MO Center= -4.3D-01, -6.6D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.971240 2 C s 10 -5.123711 1 C s
6 2.972489 1 C s 146 -2.964592 7 H s
80 -2.880477 3 Cl s 27 2.692858 1 C dyy
101 2.640024 4 C s 119 2.591485 4 C dxx
105 -2.269852 4 C s 177 -2.223260 10 H s
Vector 104 Occ=0.000000D+00 E= 1.451889D+00
MO Center= -1.1D-01, -8.6D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.300067 2 C s 40 3.940593 2 C px
6 3.794493 1 C s 10 -3.300196 1 C s
14 -3.312460 1 C s 29 3.309164 1 C dzz
24 3.052779 1 C dxx 44 -2.521162 2 C px
109 -2.218648 4 C s 39 -2.101547 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479789D+00
MO Center= -8.8D-01, -1.8D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.133002 2 C s 109 -6.247950 4 C s
39 5.509441 2 C s 14 -3.608925 1 C s
80 -3.460009 3 Cl s 177 -3.297972 10 H s
10 -2.920276 1 C s 28 -2.405426 1 C dyz
156 -2.199044 8 H s 166 1.879861 9 H s
Vector 106 Occ=0.000000D+00 E= 1.489916D+00
MO Center= -4.1D-01, -8.9D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.474424 2 C s 43 -5.749363 2 C s
109 3.816757 4 C s 12 2.739855 1 C py
35 -2.716637 2 C s 56 -2.436177 2 C dyy
105 -2.301309 4 C s 146 -2.301114 7 H s
126 2.283517 5 H s 10 -2.108629 1 C s
Vector 107 Occ=0.000000D+00 E= 1.504631D+00
MO Center= -1.5D-01, -1.1D+00, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.594180 1 C s 43 6.198532 2 C s
14 -5.782641 1 C s 6 -3.815213 1 C s
39 -3.701007 2 C s 29 -3.463956 1 C dzz
156 2.894330 8 H s 35 2.757047 2 C s
24 -2.543302 1 C dxx 109 -2.443600 4 C s
Vector 108 Occ=0.000000D+00 E= 1.512398D+00
MO Center= -4.0D-01, -5.9D-01, -5.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.421221 2 C s 109 -5.434739 4 C s
105 5.142239 4 C s 10 -3.909282 1 C s
166 -3.286628 9 H s 39 2.889005 2 C s
28 2.206625 1 C dyz 176 -2.130725 10 H s
26 2.113040 1 C dxz 156 2.122913 8 H s
Vector 109 Occ=0.000000D+00 E= 1.529387D+00
MO Center= -4.9D-01, -8.9D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.253559 1 C s 43 8.393474 2 C s
39 -7.585086 2 C s 6 -4.442011 1 C s
35 3.750420 2 C s 29 -3.386311 1 C dzz
14 -3.309807 1 C s 58 3.222434 2 C dzz
56 2.887792 2 C dyy 27 -2.830448 1 C dyy
Vector 110 Occ=0.000000D+00 E= 1.578028D+00
MO Center= -1.4D-01, -8.5D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.549240 4 C s 14 5.040130 1 C s
109 -3.881311 4 C s 122 -3.172452 4 C dyy
10 2.960445 1 C s 124 -2.745935 4 C dzz
57 2.542209 2 C dyz 166 2.372258 9 H s
28 -2.099026 1 C dyz 101 -2.054781 4 C s
Vector 111 Occ=0.000000D+00 E= 1.594296D+00
MO Center= -8.2D-01, -4.3D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.187648 2 C s 10 -9.715228 1 C s
43 -8.324229 2 C s 109 6.179240 4 C s
105 -4.425037 4 C s 35 -4.266304 2 C s
58 -3.784132 2 C dzz 53 -3.730779 2 C dxx
56 -3.661219 2 C dyy 157 2.752139 8 H s
Vector 112 Occ=0.000000D+00 E= 1.615170D+00
MO Center= -7.6D-01, -3.3D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.360288 2 C s 105 -4.977539 4 C s
10 4.258827 1 C s 39 3.629253 2 C s
109 -3.208471 4 C s 176 -3.172173 10 H s
55 -2.996295 2 C dxz 177 -2.716208 10 H s
26 -2.678784 1 C dxz 80 -2.587951 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.638238D+00
MO Center= -9.1D-01, -3.5D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.018743 2 C s 43 -10.553986 2 C s
14 10.018590 1 C s 105 -6.099832 4 C s
35 -5.694883 2 C s 58 -4.808512 2 C dzz
176 4.370481 10 H s 109 3.982887 4 C s
56 -3.466742 2 C dyy 53 -3.195352 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.716537D+00
MO Center= -4.7D-01, -8.9D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.266442 1 C s 6 -4.978977 1 C s
136 -4.715602 6 H s 109 4.397752 4 C s
27 -4.261489 1 C dyy 64 4.204297 3 Cl s
119 4.130624 4 C dxx 43 -3.724814 2 C s
39 -3.608369 2 C s 146 3.479650 7 H s
Vector 115 Occ=0.000000D+00 E= 1.770923D+00
MO Center= -8.4D-02, -4.8D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.332385 1 C s 126 -4.430617 5 H s
64 4.318465 3 Cl s 80 -3.920212 3 Cl s
101 3.577295 4 C s 54 3.064867 2 C dxy
6 2.932729 1 C s 53 -2.944134 2 C dxx
120 2.888053 4 C dxy 122 2.668211 4 C dyy
Vector 116 Occ=0.000000D+00 E= 1.820199D+00
MO Center= 3.6D-01, 5.1D-01, 4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.983303 3 Cl s 39 -6.665336 2 C s
80 -5.501761 3 Cl s 93 -4.566046 3 Cl dyy
95 -4.588211 3 Cl dzz 90 -4.541095 3 Cl dxx
35 3.046104 2 C s 53 2.883983 2 C dxx
109 2.546481 4 C s 58 2.326220 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.351071D+00
MO Center= 3.9D-01, 7.9D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.886327 1 C s 109 -1.869377 4 C s
74 1.757512 3 Cl px 71 -1.582549 3 Cl px
75 -1.088772 3 Cl py 77 -1.044652 3 Cl px
72 0.973016 3 Cl py 44 0.899431 2 C px
39 0.852651 2 C s 136 -0.712131 6 H s
Vector 118 Occ=0.000000D+00 E= 2.369244D+00
MO Center= 5.0D-01, 9.6D-01, 6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.847214 2 C s 39 -2.507903 2 C s
76 1.644262 3 Cl pz 73 -1.478090 3 Cl pz
80 -1.177216 3 Cl s 75 -1.129696 3 Cl py
109 -1.121652 4 C s 105 1.077747 4 C s
10 1.048131 1 C s 72 1.007438 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.451507D+00
MO Center= 4.3D-01, 7.8D-01, 5.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.066820 2 C s 43 2.979266 2 C s
14 -2.325080 1 C s 10 -2.095111 1 C s
105 -1.688951 4 C s 109 -1.077698 4 C s
85 0.998721 3 Cl dxy 46 0.908169 2 C pz
6 0.898601 1 C s 80 -0.764662 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.471236D+00
MO Center= 4.7D-01, 8.7D-01, 5.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.001200 2 C s 105 -2.138565 4 C s
109 -1.681406 4 C s 80 -1.359409 3 Cl s
10 1.269153 1 C s 107 -0.861922 4 C py
86 -0.826649 3 Cl dxz 41 -0.799638 2 C py
46 0.799687 2 C pz 85 0.721961 3 Cl dxy
Vector 121 Occ=0.000000D+00 E= 2.482710D+00
MO Center= 4.5D-01, 7.3D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.634569 3 Cl s 109 -1.584730 4 C s
75 1.464369 3 Cl py 42 1.234247 2 C pz
76 1.233653 3 Cl pz 45 -1.153790 2 C py
72 -1.092563 3 Cl py 73 -0.909332 3 Cl pz
39 0.884949 2 C s 86 -0.818584 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.534119D+00
MO Center= 1.4D-01, 6.1D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.658152 2 C s 10 1.624148 1 C s
40 1.551846 2 C px 39 -1.438325 2 C s
86 -1.123297 3 Cl dxz 156 -1.077740 8 H s
101 -0.978203 4 C s 126 0.978501 5 H s
92 0.904747 3 Cl dxz 146 -0.883675 7 H s
Vector 123 Occ=0.000000D+00 E= 2.579812D+00
MO Center= 4.4D-01, 6.4D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.596468 2 C s 39 3.291478 2 C s
14 2.725746 1 C s 109 1.891443 4 C s
41 -1.155639 2 C py 105 -0.980240 4 C s
136 0.964103 6 H s 95 0.920944 3 Cl dzz
46 0.823995 2 C pz 85 0.816036 3 Cl dxy
Vector 124 Occ=0.000000D+00 E= 2.644705D+00
MO Center= -9.2D-01, -1.7D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.896344 2 C s 176 2.602850 10 H s
146 -2.589272 7 H s 39 -2.511542 2 C s
109 -2.514047 4 C s 14 -2.037336 1 C s
156 2.032662 8 H s 13 -1.939146 1 C pz
42 1.641277 2 C pz 166 -1.501261 9 H s
Vector 125 Occ=0.000000D+00 E= 2.728711D+00
MO Center= 2.1D-01, -7.7D-02, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.391551 3 Cl s 43 -3.609632 2 C s
109 3.364240 4 C s 39 -2.534341 2 C s
126 2.478543 5 H s 41 -1.691251 2 C py
90 -1.682556 3 Cl dxx 63 -1.616353 3 Cl s
94 1.296438 3 Cl dyz 95 -1.194440 3 Cl dzz
Vector 126 Occ=0.000000D+00 E= 2.737470D+00
MO Center= -9.5D-02, -5.0D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.703851 6 H s 166 -2.282837 9 H s
109 2.114957 4 C s 126 1.573681 5 H s
101 -1.514531 4 C s 39 1.378989 2 C s
119 -1.222803 4 C dxx 42 1.115211 2 C pz
12 -1.058222 1 C py 142 -1.060082 6 H px
Vector 127 Occ=0.000000D+00 E= 2.777528D+00
MO Center= 3.2D-02, -1.2D+00, -3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.618894 5 H s 64 -2.129736 3 Cl s
166 1.921612 9 H s 106 1.576588 4 C px
136 -1.402524 6 H s 128 -1.317351 5 H s
39 1.219178 2 C s 110 -1.154532 4 C px
43 1.071561 2 C s 44 1.069249 2 C px
Vector 128 Occ=0.000000D+00 E= 2.849205D+00
MO Center= -1.1D-01, -5.0D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.454913 6 H s 146 -2.969709 7 H s
106 -1.896435 4 C px 12 1.838063 1 C py
110 1.524281 4 C px 101 -1.448452 4 C s
39 -1.428359 2 C s 43 1.404250 2 C s
138 -1.213819 6 H s 142 -1.152289 6 H px
Vector 129 Occ=0.000000D+00 E= 2.869809D+00
MO Center= 7.0D-02, -1.1D+00, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.287205 1 C s 14 -1.810634 1 C s
104 -1.236372 4 C pz 156 -1.178912 8 H s
126 1.090637 5 H s 64 -1.080694 3 Cl s
110 -1.063104 4 C px 176 -0.973237 10 H s
138 0.951163 6 H s 106 0.906276 4 C px
Vector 130 Occ=0.000000D+00 E= 2.934281D+00
MO Center= -1.4D-01, -2.8D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.047189 10 H s 156 -2.399309 8 H s
126 -1.904362 5 H s 43 1.801067 2 C s
35 -1.685969 2 C s 42 1.549689 2 C pz
184 1.552810 10 H pz 41 -1.470811 2 C py
14 -1.385979 1 C s 175 -1.336995 10 H s
Vector 131 Occ=0.000000D+00 E= 2.979598D+00
MO Center= -6.0D-01, -8.6D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.777652 2 C s 14 6.398603 1 C s
166 3.216084 9 H s 109 2.585253 4 C s
156 2.414680 8 H s 10 -2.299671 1 C s
126 2.003910 5 H s 101 -1.918705 4 C s
6 -1.889085 1 C s 146 1.820232 7 H s
Vector 132 Occ=0.000000D+00 E= 3.028427D+00
MO Center= -3.4D-01, -7.4D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.467776 1 C s 156 -2.163608 8 H s
126 1.981009 5 H s 122 -1.214502 4 C dyy
105 -1.184064 4 C s 123 1.010607 4 C dyz
36 0.937099 2 C px 166 -0.937546 9 H s
101 -0.932197 4 C s 43 0.838447 2 C s
Vector 133 Occ=0.000000D+00 E= 3.150495D+00
MO Center= -5.2D-01, -5.6D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.592660 7 H s 105 -1.956017 4 C s
10 -1.866955 1 C s 136 1.859828 6 H s
109 1.362717 4 C s 12 -1.235985 1 C py
43 -1.162642 2 C s 126 0.780375 5 H s
25 0.719237 1 C dxy 177 0.695443 10 H s
Vector 134 Occ=0.000000D+00 E= 3.206883D+00
MO Center= -1.1D+00, -5.2D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.399089 2 C s 166 -2.188010 9 H s
176 1.561037 10 H s 156 1.416604 8 H s
13 -1.279444 1 C pz 28 1.216549 1 C dyz
42 1.203399 2 C pz 26 1.029418 1 C dxz
80 -0.958311 3 Cl s 64 -0.927311 3 Cl s
Vector 135 Occ=0.000000D+00 E= 3.233645D+00
MO Center= -7.8D-01, -4.5D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.761101 4 C s 156 1.769545 8 H s
43 1.639188 2 C s 14 -1.383417 1 C s
146 -1.164633 7 H s 10 -0.900244 1 C s
176 -0.867638 10 H s 39 -0.818720 2 C s
26 0.811071 1 C dxz 58 0.762285 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.265046D+00
MO Center= 2.8D-01, -1.5D+00, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.753488 5 H s 43 2.144247 2 C s
64 -1.465395 3 Cl s 120 -1.465594 4 C dxy
121 1.452807 4 C dxz 105 -1.371432 4 C s
166 1.117997 9 H s 123 1.023027 4 C dyz
115 -0.979501 4 C dxz 128 -0.803451 5 H s
Vector 137 Occ=0.000000D+00 E= 3.296041D+00
MO Center= 2.8D-01, -1.3D+00, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.804474 1 C s 109 2.267903 4 C s
39 -2.206765 2 C s 43 -2.056261 2 C s
176 -1.602104 10 H s 40 1.520884 2 C px
42 -1.474626 2 C pz 106 -1.402402 4 C px
136 1.339763 6 H s 120 -1.305960 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.349555D+00
MO Center= 1.1D-01, -8.9D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.768499 2 C s 109 -1.974174 4 C s
10 -1.782399 1 C s 42 -1.352153 2 C pz
101 -1.353471 4 C s 126 1.351078 5 H s
35 1.287575 2 C s 41 -1.285113 2 C py
40 -1.252539 2 C px 80 -1.255589 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.412118D+00
MO Center= -3.0D-02, -1.0D+00, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.972501 4 C s 39 -2.338553 2 C s
10 -2.309948 1 C s 109 -2.040295 4 C s
43 1.883463 2 C s 35 1.181994 2 C s
137 1.133329 6 H s 42 -1.078772 2 C pz
156 0.988879 8 H s 28 0.968326 1 C dyz
Vector 140 Occ=0.000000D+00 E= 3.425754D+00
MO Center= -3.9D-01, -6.5D-01, -3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.752129 1 C s 105 -3.280709 4 C s
6 -3.207884 1 C s 146 2.521350 7 H s
27 -2.166708 1 C dyy 156 2.054451 8 H s
29 -2.003800 1 C dzz 41 -1.842899 2 C py
11 1.638405 1 C px 57 -1.493920 2 C dyz
Vector 141 Occ=0.000000D+00 E= 3.437185D+00
MO Center= -3.6D-01, -6.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.444543 2 C s 39 3.346657 2 C s
10 -2.696799 1 C s 11 -1.980518 1 C px
109 -1.927487 4 C s 105 -1.543083 4 C s
40 -1.491849 2 C px 53 1.278167 2 C dxx
7 -1.031800 1 C px 126 1.028991 5 H s
Vector 142 Occ=0.000000D+00 E= 3.483946D+00
MO Center= -3.2D-01, -5.5D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.694336 2 C s 136 -2.433145 6 H s
101 2.314723 4 C s 119 1.852475 4 C dxx
57 1.607159 2 C dyz 126 -1.425871 5 H s
41 1.376850 2 C py 10 -1.132186 1 C s
25 -1.127870 1 C dxy 38 1.127958 2 C pz
Vector 143 Occ=0.000000D+00 E= 3.520117D+00
MO Center= -9.9D-01, -4.8D-01, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.789160 2 C s 43 -2.662995 2 C s
10 -2.239392 1 C s 105 -2.011416 4 C s
42 1.925896 2 C pz 41 -1.618204 2 C py
176 1.576570 10 H s 40 -1.418386 2 C px
26 -1.408100 1 C dxz 11 -1.161959 1 C px
Vector 144 Occ=0.000000D+00 E= 3.525498D+00
MO Center= -7.4D-01, -4.0D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.520934 2 C px 10 2.445157 1 C s
11 2.024585 1 C px 42 1.896588 2 C pz
109 1.819216 4 C s 176 1.515949 10 H s
39 -1.462187 2 C s 53 -1.451733 2 C dxx
13 -1.293398 1 C pz 7 1.192546 1 C px
Vector 145 Occ=0.000000D+00 E= 3.561971D+00
MO Center= -5.9D-01, -5.5D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.956078 4 C s 109 -2.732459 4 C s
39 -2.468849 2 C s 41 2.119292 2 C py
176 -2.074413 10 H s 107 1.769622 4 C py
40 -1.705551 2 C px 38 -1.464692 2 C pz
45 -1.409795 2 C py 156 -1.223473 8 H s
Vector 146 Occ=0.000000D+00 E= 3.582482D+00
MO Center= -4.8D-01, -5.3D-01, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.884837 2 C s 105 -2.118692 4 C s
10 -1.780800 1 C s 14 -1.500337 1 C s
55 1.501504 2 C dxz 41 -1.485243 2 C py
9 1.468341 1 C pz 57 -1.418678 2 C dyz
156 -1.306657 8 H s 106 1.187040 4 C px
Vector 147 Occ=0.000000D+00 E= 3.635306D+00
MO Center= -1.0D-01, -4.8D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.366350 2 C dxy 55 -2.119419 2 C dxz
105 1.560332 4 C s 25 1.394728 1 C dxy
107 1.278707 4 C py 26 -1.168063 1 C dxz
156 -1.138003 8 H s 48 -1.111077 2 C dxy
43 -1.079367 2 C s 176 -1.049060 10 H s
Vector 148 Occ=0.000000D+00 E= 3.654553D+00
MO Center= -4.3D-01, -4.7D-01, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.815528 10 H s 6 2.652231 1 C s
166 -2.651309 9 H s 146 -2.040198 7 H s
105 -1.940710 4 C s 35 1.927280 2 C s
39 1.841361 2 C s 27 1.782334 1 C dyy
107 -1.779075 4 C py 40 1.703559 2 C px
Vector 149 Occ=0.000000D+00 E= 3.686708D+00
MO Center= -1.0D+00, -3.5D-01, -5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.750910 8 H s 9 -2.887798 1 C pz
13 -2.231797 1 C pz 43 -2.140564 2 C s
166 -1.882350 9 H s 28 1.708702 1 C dyz
54 1.460788 2 C dxy 164 -1.421508 8 H pz
26 1.413058 1 C dxz 57 -1.391054 2 C dyz
Vector 150 Occ=0.000000D+00 E= 3.707239D+00
MO Center= -8.9D-01, -4.5D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.913391 9 H s 8 2.808018 1 C py
146 -2.794656 7 H s 126 2.396206 5 H s
43 -2.216964 2 C s 12 2.131279 1 C py
109 1.619303 4 C s 28 -1.567288 1 C dyz
25 -1.505510 1 C dxy 55 -1.270838 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.759933D+00
MO Center= -2.2D-01, -6.2D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.506255 2 C s 14 -4.103972 1 C s
109 -3.795254 4 C s 101 3.045132 4 C s
176 -2.987232 10 H s 126 -2.515326 5 H s
119 2.445965 4 C dxx 136 -2.443464 6 H s
58 2.394580 2 C dzz 39 -1.864994 2 C s
Vector 152 Occ=0.000000D+00 E= 3.814347D+00
MO Center= -1.4D+00, -6.5D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.632845 2 C s 102 1.473342 4 C px
136 -1.295680 6 H s 109 -1.226150 4 C s
126 1.044376 5 H s 120 -0.919001 4 C dxy
39 -0.912452 2 C s 123 0.852041 4 C dyz
14 -0.803116 1 C s 146 0.764878 7 H s
Vector 153 Occ=0.000000D+00 E= 3.839427D+00
MO Center= -4.8D-01, -9.5D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.139448 6 H s 102 -2.608654 4 C px
43 -2.269285 2 C s 119 -2.176749 4 C dxx
146 -2.052496 7 H s 109 2.003212 4 C s
120 1.699612 4 C dxy 39 1.500470 2 C s
8 1.271813 1 C py 54 1.276589 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.923607D+00
MO Center= -4.5D-01, -1.1D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.149487 2 C s 14 -1.440414 1 C s
39 1.402425 2 C s 109 -1.347657 4 C s
10 -0.986788 1 C s 105 -0.773566 4 C s
176 -0.700441 10 H s 25 -0.652700 1 C dxy
106 0.567612 4 C px 177 -0.569971 10 H s
Vector 155 Occ=0.000000D+00 E= 3.951607D+00
MO Center= -2.3D-01, -9.8D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.962694 1 C s 11 -1.229483 1 C px
105 1.234657 4 C s 43 -1.175545 2 C s
146 -0.900125 7 H s 7 -0.824813 1 C px
40 -0.822257 2 C px 10 -0.809495 1 C s
15 0.728620 1 C px 157 -0.730366 8 H s
Vector 156 Occ=0.000000D+00 E= 3.963750D+00
MO Center= 1.2D-01, -1.9D+00, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.767925 2 C s 14 -1.989403 1 C s
80 -0.919165 3 Cl s 131 0.823765 5 H pz
134 -0.735912 5 H pz 57 -0.730549 2 C dyz
130 0.635575 5 H py 39 0.621505 2 C s
108 0.595016 4 C pz 120 -0.466340 4 C dxy
Vector 157 Occ=0.000000D+00 E= 3.979808D+00
MO Center= 7.1D-01, -1.5D+00, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.167480 2 C s 109 -1.616200 4 C s
80 -1.528473 3 Cl s 46 1.107472 2 C pz
39 -0.943355 2 C s 110 0.908277 4 C px
141 -0.897709 6 H pz 121 -0.877798 4 C dxz
144 0.791108 6 H pz 11 -0.763135 1 C px
Vector 158 Occ=0.000000D+00 E= 4.048294D+00
MO Center= -1.4D+00, -5.4D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.056107 1 C s 39 -1.637924 2 C s
105 1.512736 4 C s 42 -1.239380 2 C pz
64 1.165302 3 Cl s 35 1.125878 2 C s
43 -1.117694 2 C s 176 -0.982523 10 H s
136 -0.954810 6 H s 58 0.865210 2 C dzz
Vector 159 Occ=0.000000D+00 E= 4.057021D+00
MO Center= -8.2D-01, -3.4D-01, -6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.498086 1 C s 43 -1.584924 2 C s
146 -1.071101 7 H s 11 -0.925133 1 C px
39 -0.891740 2 C s 54 0.838890 2 C dxy
6 0.826966 1 C s 106 -0.825140 4 C px
136 0.781642 6 H s 147 -0.774478 7 H s
Vector 160 Occ=0.000000D+00 E= 4.092685D+00
MO Center= -3.5D-02, -8.8D-01, -5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.812215 2 C s 105 -2.368302 4 C s
14 1.759300 1 C s 43 -1.631891 2 C s
107 -1.263762 4 C py 41 -1.233788 2 C py
176 1.113261 10 H s 35 -1.048223 2 C s
101 0.909128 4 C s 122 0.798533 4 C dyy
Vector 161 Occ=0.000000D+00 E= 4.110659D+00
MO Center= -3.6D-01, -2.3D-01, -9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.596133 2 C s 136 -1.450647 6 H s
119 1.256008 4 C dxx 41 1.157661 2 C py
40 1.003193 2 C px 166 0.951527 9 H s
101 0.873810 4 C s 146 0.788852 7 H s
102 0.730951 4 C px 142 0.636948 6 H px
Vector 162 Occ=0.000000D+00 E= 4.133592D+00
MO Center= -1.4D+00, -6.6D-03, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.085502 4 C s 41 1.072001 2 C py
42 -0.979649 2 C pz 13 0.899167 1 C pz
39 -0.762323 2 C s 151 0.751290 7 H pz
154 -0.744032 7 H pz 28 0.730625 1 C dyz
176 -0.606678 10 H s 26 -0.564384 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.145058D+00
MO Center= -5.6D-01, -2.7D-01, -6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.613733 1 C s 40 1.324084 2 C px
43 1.301955 2 C s 41 -1.252527 2 C py
14 -0.901023 1 C s 39 -0.879491 2 C s
13 0.792796 1 C pz 182 -0.745203 10 H px
179 0.670561 10 H px 12 0.637560 1 C py
Vector 164 Occ=0.000000D+00 E= 4.197199D+00
MO Center= -6.6D-01, -9.1D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330146 2 C s 10 -1.354749 1 C s
12 1.254263 1 C py 107 -1.075268 4 C py
136 -1.041208 6 H s 40 -0.974178 2 C px
119 0.876748 4 C dxx 106 0.827881 4 C px
14 -0.823254 1 C s 105 -0.810033 4 C s
Vector 165 Occ=0.000000D+00 E= 4.255520D+00
MO Center= -3.3D-01, -9.4D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.214185 2 C s 105 -3.470311 4 C s
43 2.875690 2 C s 126 1.810655 5 H s
10 -1.637978 1 C s 136 1.640219 6 H s
103 1.357649 4 C py 11 -1.127336 1 C px
35 -1.101566 2 C s 119 -1.054447 4 C dxx
Vector 166 Occ=0.000000D+00 E= 4.311916D+00
MO Center= -1.4D+00, -7.2D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.089627 1 C s 14 2.223028 1 C s
64 -1.643769 3 Cl s 136 1.362390 6 H s
109 -1.322212 4 C s 156 -1.327602 8 H s
119 -1.230277 4 C dxx 11 1.199474 1 C px
166 -1.076147 9 H s 7 -1.021167 1 C px
Vector 167 Occ=0.000000D+00 E= 4.529486D+00
MO Center= -3.2D-01, -8.2D-01, -4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.623692 1 C s 43 3.024020 2 C s
80 -2.652509 3 Cl s 64 1.930209 3 Cl s
177 -1.244113 10 H s 63 1.137538 3 Cl s
105 1.068639 4 C s 44 0.971981 2 C px
157 -0.949522 8 H s 6 0.924831 1 C s
Vector 168 Occ=0.000000D+00 E= 4.601972D+00
MO Center= 4.9D-01, 8.8D-01, 6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.174928 3 Cl s 63 6.830095 3 Cl s
90 -4.327766 3 Cl dxx 93 -4.290180 3 Cl dyy
95 -4.278812 3 Cl dzz 43 -3.757291 2 C s
62 -3.694644 3 Cl s 109 3.607495 4 C s
84 -3.212271 3 Cl dxx 87 -3.216663 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.808385D+00
MO Center= -1.7D-01, -9.7D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.566043 2 C px 7 1.325431 1 C px
40 1.286063 2 C px 103 -1.244493 4 C py
37 -0.958077 2 C py 6 0.932168 1 C s
24 0.911266 1 C dxx 44 -0.888955 2 C px
122 -0.871667 4 C dyy 64 -0.775228 3 Cl s
Vector 170 Occ=0.000000D+00 E= 4.916480D+00
MO Center= 3.1D-01, -1.4D+00, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.816961 2 C s 14 -1.561837 1 C s
103 -0.973811 4 C py 136 0.945402 6 H s
114 0.930834 4 C dxy 102 -0.912119 4 C px
39 -0.861447 2 C s 127 0.847786 5 H s
109 -0.840003 4 C s 176 0.808034 10 H s
Vector 171 Occ=0.000000D+00 E= 4.945989D+00
MO Center= 2.4D-01, -7.1D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.757417 2 C s 14 -1.659689 1 C s
64 1.046830 3 Cl s 177 -1.045651 10 H s
109 -1.016665 4 C s 80 -0.922263 3 Cl s
101 -0.920703 4 C s 102 0.911590 4 C px
119 -0.909687 4 C dxx 56 0.873057 2 C dyy
Vector 172 Occ=0.000000D+00 E= 5.025172D+00
MO Center= -1.7D+00, -6.3D-01, -5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.323859 1 C pz 43 -1.283313 2 C s
166 1.253124 9 H s 22 -1.162732 1 C dyz
80 0.902558 3 Cl s 8 0.856083 1 C py
55 0.818585 2 C dxz 20 -0.785028 1 C dxz
156 -0.782127 8 H s 126 -0.776546 5 H s
Vector 173 Occ=0.000000D+00 E= 5.056434D+00
MO Center= -1.6D+00, -6.7D-02, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.566014 2 C s 109 -2.369603 4 C s
8 1.395928 1 C py 146 -1.307558 7 H s
54 1.073497 2 C dxy 150 0.888282 7 H py
19 -0.819042 1 C dxy 9 -0.802124 1 C pz
14 -0.762136 1 C s 156 0.752430 8 H s
Vector 174 Occ=0.000000D+00 E= 8.666139D+00
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.320682 4 C s 105 5.220705 4 C s
39 4.394123 2 C s 43 -3.925841 2 C s
113 -2.890618 4 C dxx 116 -2.892617 4 C dyy
118 -2.876945 4 C dzz 35 2.538755 2 C s
14 2.369607 1 C s 119 -2.122128 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.790023D+00
MO Center= -4.2D-01, -4.4D-01, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.694975 2 C s 35 4.516280 2 C s
6 3.984817 1 C s 105 -3.846987 4 C s
43 -3.269742 2 C s 10 2.947251 1 C s
47 -2.525363 2 C dxx 52 -2.497548 2 C dzz
50 -2.461726 2 C dyy 53 -2.395782 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.821174D+00
MO Center= -1.1D+00, -4.2D-01, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.397340 1 C s 6 5.163349 1 C s
39 -5.121824 2 C s 105 2.826911 4 C s
21 -2.703396 1 C dyy 23 -2.705417 1 C dzz
18 -2.639451 1 C dxx 35 -2.476519 2 C s
27 -2.374689 1 C dyy 29 -2.371921 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441306D+01
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024129 3 Cl s 63 4.804685 3 Cl s
61 -3.154010 3 Cl s 84 -2.580210 3 Cl dxx
87 -2.582241 3 Cl dyy 89 -2.581655 3 Cl dzz
90 -2.007311 3 Cl dxx 93 -1.995838 3 Cl dyy
95 -1.998889 3 Cl dzz 109 1.453765 4 C s
Vector 178 Occ=0.000000D+00 E= 2.613281D+01
MO Center= 5.3D-01, 9.8D-01, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.677056 3 Cl pz 67 2.654115 3 Cl pz
69 -2.165714 3 Cl py 66 -2.147022 3 Cl py
73 -1.907817 3 Cl pz 72 1.540959 3 Cl py
43 1.386210 2 C s 76 1.044982 3 Cl pz
109 -0.965089 4 C s 39 -0.910209 2 C s
Vector 179 Occ=0.000000D+00 E= 2.616087D+01
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.217606 3 Cl px 65 3.190653 3 Cl px
71 -2.294685 3 Cl px 74 1.257134 3 Cl px
69 -1.147064 3 Cl py 66 -1.137609 3 Cl py
72 0.820027 3 Cl py 77 -0.592583 3 Cl px
70 -0.550248 3 Cl pz 67 -0.545775 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.724231D+01
MO Center= 5.3D-01, 9.5D-01, 6.8D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.516889 3 Cl py 69 2.512724 3 Cl py
67 2.185778 3 Cl pz 70 2.181982 3 Cl pz
72 -1.955898 3 Cl py 39 1.866722 2 C s
73 -1.701394 3 Cl pz 75 1.420932 3 Cl py
43 -1.285040 2 C s 65 1.269505 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.458110D+01
MO Center= 4.8D-01, -1.4D+00, -2.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.506625 4 C s 101 5.706729 4 C s
39 4.549254 2 C s 97 -4.110436 4 C s
43 -3.989179 2 C s 14 2.803634 1 C s
116 -2.489191 4 C dyy 118 -2.492205 4 C dzz
113 -2.452533 4 C dxx 96 2.337114 4 C s
Vector 182 Occ=0.000000D+00 E= 3.501528D+01
MO Center= -1.3D+00, -3.3D-01, -5.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.387966 1 C s 6 5.458292 1 C s
39 4.609482 2 C s 2 -4.086958 1 C s
18 -2.505611 1 C dxx 24 -2.504773 1 C dxx
21 -2.470088 1 C dyy 23 -2.478695 1 C dzz
43 -2.425736 2 C s 27 -2.396263 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533110D+01
MO Center= -2.4D-01, -4.7D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.298566 2 C s 10 -5.855746 1 C s
105 -4.803533 4 C s 35 3.885294 2 C s
31 -3.794739 2 C s 58 -2.936061 2 C dzz
53 -2.819899 2 C dxx 56 -2.821329 2 C dyy
43 -2.757900 2 C s 109 2.364165 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214142D+02
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978686 3 Cl s 61 -1.764370 3 Cl s
59 -1.555374 3 Cl s 64 1.153862 3 Cl s
63 1.091017 3 Cl s 62 0.778671 3 Cl s
84 -0.619314 3 Cl dxx 87 -0.619781 3 Cl dyy
89 -0.619602 3 Cl dzz 90 -0.455532 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026525D+02
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061672D+01
MO Center= -4.0D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566554 2 C s 31 0.453220 2 C s
39 0.071888 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056245D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452739 4 C s
105 0.053857 4 C s 101 0.034094 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054761D+01
MO Center= -1.6D+00, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453566 1 C s
10 0.054339 1 C s 6 0.030641 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795128D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615770 3 Cl s 61 0.498209 3 Cl s
60 -0.327479 3 Cl s 59 -0.121960 3 Cl s
64 0.025668 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518521D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.870944 3 Cl pz 66 0.755905 3 Cl py
65 0.450455 3 Cl px 70 0.236085 3 Cl pz
69 0.204910 3 Cl py 68 0.122104 3 Cl px
73 0.032554 3 Cl pz 72 0.028566 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513587D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.955346 3 Cl px 67 -0.737483 3 Cl pz
66 0.280476 3 Cl py 68 0.258859 3 Cl px
70 -0.199825 3 Cl pz 69 0.075999 3 Cl py
71 0.034446 3 Cl px 73 -0.026633 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513365D+00
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940098 3 Cl py 65 -0.647662 3 Cl px
67 -0.481465 3 Cl pz 69 0.254726 3 Cl py
68 -0.175485 3 Cl px 70 -0.130451 3 Cl pz
72 0.034200 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.565754D-01
MO Center= 7.4D-02, 1.5D-01, 1.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.434049 3 Cl s 35 0.319986 2 C s
62 -0.254102 3 Cl s 6 0.158623 1 C s
64 0.146353 3 Cl s 61 -0.132486 3 Cl s
101 0.125862 4 C s 31 -0.110133 2 C s
80 0.092136 3 Cl s 105 0.074208 4 C s
Vector 10 Occ=1.000000D+00 E=-8.480646D-01
MO Center= -2.4D-01, 1.4D-01, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.481413 3 Cl s 62 -0.281390 3 Cl s
6 -0.272182 1 C s 64 0.197057 3 Cl s
35 -0.176299 2 C s 61 -0.146785 3 Cl s
101 -0.127178 4 C s 2 0.096714 1 C s
10 -0.085622 1 C s 43 0.083399 2 C s
Vector 11 Occ=1.000000D+00 E=-7.741643D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.319387 4 C s 6 0.300551 1 C s
105 -0.156269 4 C s 35 -0.125398 2 C s
97 0.117643 4 C s 10 0.113428 1 C s
63 0.111071 3 Cl s 2 -0.105792 1 C s
36 -0.097321 2 C px 37 0.077306 2 C py
Vector 12 Occ=1.000000D+00 E=-6.623796D-01
MO Center= 1.2D-02, -7.3D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.303727 2 C s 101 -0.235207 4 C s
63 -0.144952 3 Cl s 6 -0.129279 1 C s
105 -0.118988 4 C s 176 0.116427 10 H s
175 0.108609 10 H s 126 -0.107841 5 H s
39 0.095642 2 C s 31 -0.094890 2 C s
Vector 13 Occ=1.000000D+00 E=-5.518680D-01
MO Center= -8.8D-02, -6.9D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.180118 2 C s 102 0.172678 4 C px
136 0.169421 6 H s 38 -0.140641 2 C pz
98 0.125947 4 C px 135 0.116496 6 H s
146 0.113442 7 H s 7 -0.103166 1 C px
9 -0.102459 1 C pz 42 -0.100613 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.184201D-01
MO Center= -7.9D-01, -2.3D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.170505 9 H s 8 0.169560 1 C py
9 0.148102 1 C pz 64 -0.145866 3 Cl s
75 -0.126328 3 Cl py 165 -0.126573 9 H s
74 -0.123212 3 Cl px 37 0.122294 2 C py
4 0.115920 1 C py 38 0.113590 2 C pz
Vector 15 Occ=1.000000D+00 E=-5.073614D-01
MO Center= -2.8D-01, -1.0D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.191843 5 H s 103 0.182008 4 C py
36 0.147485 2 C px 125 -0.134968 5 H s
99 0.129786 4 C py 156 0.125798 8 H s
7 -0.117776 1 C px 37 -0.101261 2 C py
105 -0.100363 4 C s 75 -0.096089 3 Cl py
Vector 16 Occ=1.000000D+00 E=-4.461100D-01
MO Center= -6.7D-01, -4.1D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.168911 8 H s 43 0.162542 2 C s
9 0.151951 1 C pz 76 -0.149987 3 Cl pz
155 0.125790 8 H s 176 0.125267 10 H s
13 0.118786 1 C pz 37 0.115988 2 C py
36 0.109393 2 C px 7 -0.108038 1 C px
Vector 17 Occ=1.000000D+00 E=-4.417062D-01
MO Center= -4.2D-01, -5.8D-01, -3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.180272 4 C px 36 -0.178970 2 C px
7 0.167257 1 C px 146 -0.167147 7 H s
136 0.158550 6 H s 8 -0.144745 1 C py
40 -0.137827 2 C px 106 0.137609 4 C px
98 0.127734 4 C px 145 -0.124154 7 H s
Vector 18 Occ=1.000000D+00 E=-4.284116D-01
MO Center= -4.0D-01, 8.3D-02, -8.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.259281 3 Cl py 76 0.223220 3 Cl pz
66 -0.165696 3 Cl py 166 -0.161018 9 H s
64 0.142759 3 Cl s 67 -0.142766 3 Cl pz
38 -0.139874 2 C pz 9 0.135140 1 C pz
37 -0.135729 2 C py 78 0.127412 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.594071D-01
MO Center= 4.3D-01, 7.7D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.409059 3 Cl px 75 -0.292499 3 Cl py
77 0.285869 3 Cl px 65 -0.251213 3 Cl px
78 -0.208489 3 Cl py 71 0.190838 3 Cl px
76 0.183106 3 Cl pz 66 0.179132 3 Cl py
43 -0.148398 2 C s 72 -0.135663 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.559652D-01
MO Center= 4.3D-01, 7.9D-01, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.363204 3 Cl pz 74 -0.320656 3 Cl px
79 0.257533 3 Cl pz 67 -0.222660 3 Cl pz
77 -0.223276 3 Cl px 75 -0.217549 3 Cl py
65 0.196988 3 Cl px 73 0.169405 3 Cl pz
71 -0.149947 3 Cl px 78 -0.144632 3 Cl py
Vector 21 Occ=0.000000D+00 E=-5.674780D-02
MO Center= 4.7D-01, -1.4D+00, -4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.028706 2 C s 80 -0.822794 3 Cl s
109 -0.665400 4 C s 105 -0.577965 4 C s
46 0.468982 2 C pz 108 0.378318 4 C pz
39 0.333983 2 C s 112 0.282903 4 C pz
110 0.245901 4 C px 82 0.235183 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.376435D-03
MO Center= -9.6D-01, -8.5D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.557874 1 C s 43 -2.952297 2 C s
109 2.092578 4 C s 168 -1.315743 9 H s
178 -1.228249 10 H s 44 0.980350 2 C px
148 -0.984327 7 H s 158 -0.911687 8 H s
128 -0.857074 5 H s 138 -0.827558 6 H s
Vector 23 Occ=0.000000D+00 E= 1.666888D-02
MO Center= -4.6D-01, -8.8D-01, -7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.341252 2 C s 14 -4.143585 1 C s
178 -3.282001 10 H s 128 1.909537 5 H s
158 1.412483 8 H s 46 -0.945528 2 C pz
109 -0.903060 4 C s 168 0.727901 9 H s
15 -0.717596 1 C px 45 0.659862 2 C py
Vector 24 Occ=0.000000D+00 E= 1.903949D-02
MO Center= 1.6D-01, -1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.389739 1 C s 138 2.683704 6 H s
148 -2.230080 7 H s 109 -1.637793 4 C s
43 -1.512374 2 C s 128 1.130495 5 H s
110 -1.043462 4 C px 168 -0.851605 9 H s
16 0.677545 1 C py 158 -0.631500 8 H s
Vector 25 Occ=0.000000D+00 E= 3.259257D-02
MO Center= -1.7D+00, -8.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.553092 9 H s 158 -2.564810 8 H s
148 -2.001502 7 H s 138 -1.439834 6 H s
80 -1.214990 3 Cl s 43 1.145457 2 C s
128 0.921107 5 H s 17 0.912038 1 C pz
16 0.794435 1 C py 46 0.797159 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.198735D-02
MO Center= -3.7D-02, -7.1D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.898765 2 C s 14 -4.213419 1 C s
109 -4.177165 4 C s 138 3.959915 6 H s
128 -3.079991 5 H s 178 -3.087055 10 H s
80 -2.169369 3 Cl s 148 1.986079 7 H s
111 -1.756637 4 C py 110 -1.709978 4 C px
Vector 27 Occ=0.000000D+00 E= 5.039106D-02
MO Center= -7.8D-01, -3.6D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.798586 2 C s 109 -6.687633 4 C s
148 4.026699 7 H s 158 -3.960963 8 H s
128 3.501398 5 H s 110 2.672996 4 C px
14 -2.449827 1 C s 45 -1.976923 2 C py
80 1.951227 3 Cl s 138 -1.774909 6 H s
Vector 28 Occ=0.000000D+00 E= 5.289857D-02
MO Center= 1.7D-02, 2.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.159365 1 C s 138 -2.852229 6 H s
80 -2.520905 3 Cl s 128 2.495672 5 H s
43 -2.398812 2 C s 168 -2.309523 9 H s
148 2.041099 7 H s 46 1.808415 2 C pz
15 1.308104 1 C px 16 -1.270701 1 C py
Vector 29 Occ=0.000000D+00 E= 7.238947D-02
MO Center= -2.4D-02, -4.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.208907 2 C s 109 -12.111464 4 C s
14 -9.657372 1 C s 15 -3.655864 1 C px
46 3.646989 2 C pz 178 3.517644 10 H s
168 -3.092002 9 H s 45 -2.956872 2 C py
44 -2.914634 2 C px 110 2.857708 4 C px
Vector 30 Occ=0.000000D+00 E= 8.081732D-02
MO Center= -1.4D-01, -8.8D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.460554 2 C s 45 -4.267218 2 C py
109 -4.074176 4 C s 14 -3.521515 1 C s
80 2.759849 3 Cl s 158 2.723040 8 H s
111 -2.611987 4 C py 128 -2.137996 5 H s
16 1.685068 1 C py 17 -1.164608 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.237212D-02
MO Center= -2.9D-02, -3.2D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.214650 2 C s 14 -11.920074 1 C s
109 -8.028790 4 C s 44 -4.056467 2 C px
15 -3.998926 1 C px 80 -3.790967 3 Cl s
46 3.031860 2 C pz 178 2.943877 10 H s
110 2.456746 4 C px 148 -2.020036 7 H s
Vector 32 Occ=0.000000D+00 E= 1.095781D-01
MO Center= -4.7D-01, 1.2D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.613508 2 C s 109 -12.329364 4 C s
45 -5.661049 2 C py 168 4.261760 9 H s
44 2.943732 2 C px 111 -2.884673 4 C py
158 -2.808514 8 H s 17 2.749991 1 C pz
16 2.645790 1 C py 138 -1.825815 6 H s
Vector 33 Occ=0.000000D+00 E= 1.131095D-01
MO Center= 2.8D-01, -1.3D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.539031 2 C s 128 -3.880100 5 H s
111 -2.650575 4 C py 158 1.673601 8 H s
14 -1.491506 1 C s 148 -1.391661 7 H s
45 1.228356 2 C py 168 1.229564 9 H s
109 1.048286 4 C s 44 -0.997624 2 C px
Vector 34 Occ=0.000000D+00 E= 1.143908D-01
MO Center= -7.8D-01, -8.3D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.040782 4 C s 14 -9.561588 1 C s
44 -7.387042 2 C px 15 -5.464573 1 C px
46 -4.600907 2 C pz 45 3.913669 2 C py
111 3.666461 4 C py 80 3.231573 3 Cl s
43 -3.047390 2 C s 158 -2.981876 8 H s
Vector 35 Occ=0.000000D+00 E= 1.271666D-01
MO Center= 1.9D-01, 5.8D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.832344 4 C s 14 -10.507021 1 C s
45 6.039515 2 C py 44 -3.567934 2 C px
16 -3.309806 1 C py 111 2.965966 4 C py
158 -2.830784 8 H s 15 -2.802523 1 C px
46 -2.427524 2 C pz 148 2.282826 7 H s
Vector 36 Occ=0.000000D+00 E= 1.321937D-01
MO Center= 3.4D-01, -1.5D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.424531 1 C s 43 -10.591281 2 C s
44 10.144386 2 C px 128 -6.579079 5 H s
111 -5.466242 4 C py 110 -4.517777 4 C px
15 3.867313 1 C px 112 2.307786 4 C pz
138 1.998227 6 H s 148 -1.888605 7 H s
Vector 37 Occ=0.000000D+00 E= 1.352636D-01
MO Center= 2.8D-02, -2.0D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.331092 2 C s 80 -11.310846 3 Cl s
46 7.478213 2 C pz 109 -6.763176 4 C s
17 -3.585047 1 C pz 14 -2.944823 1 C s
45 2.710117 2 C py 83 2.662861 3 Cl pz
112 -2.347945 4 C pz 15 -2.319386 1 C px
Vector 38 Occ=0.000000D+00 E= 1.389785D-01
MO Center= -7.9D-01, -9.4D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.599410 1 C s 43 -7.112700 2 C s
44 6.516153 2 C px 109 -4.170280 4 C s
168 -3.449164 9 H s 45 -2.858872 2 C py
15 2.657201 1 C px 112 2.335387 4 C pz
46 -2.222524 2 C pz 148 -1.723943 7 H s
Vector 39 Occ=0.000000D+00 E= 1.439887D-01
MO Center= 5.6D-02, -9.0D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.871844 2 C s 109 -6.518645 4 C s
46 -6.030532 2 C pz 178 -4.561344 10 H s
128 3.528360 5 H s 138 3.430084 6 H s
158 -3.293916 8 H s 17 3.219296 1 C pz
80 2.230406 3 Cl s 44 -1.902423 2 C px
Vector 40 Occ=0.000000D+00 E= 1.500147D-01
MO Center= -4.4D-02, -5.1D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.254543 10 H s 43 -4.591917 2 C s
46 4.067219 2 C pz 138 3.653656 6 H s
158 -3.435234 8 H s 110 -3.230082 4 C px
14 2.889270 1 C s 15 -2.726597 1 C px
44 -2.343364 2 C px 148 -2.262254 7 H s
Vector 41 Occ=0.000000D+00 E= 1.571676D-01
MO Center= 1.7D-01, -5.8D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.142639 1 C s 109 -9.373184 4 C s
110 7.816252 4 C px 138 -7.241288 6 H s
15 5.894051 1 C px 148 5.564133 7 H s
16 -4.584466 1 C py 111 -3.684988 4 C py
158 -3.525508 8 H s 17 3.371359 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.633567D-01
MO Center= -3.6D-01, -5.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.704403 2 C s 109 -19.382847 4 C s
14 -12.700393 1 C s 138 6.841747 6 H s
128 -6.767710 5 H s 111 -6.728264 4 C py
44 4.772093 2 C px 148 4.589958 7 H s
110 -4.540233 4 C px 178 -4.102476 10 H s
Vector 43 Occ=0.000000D+00 E= 1.856761D-01
MO Center= -8.2D-01, -8.7D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.952617 2 C s 109 -27.602336 4 C s
14 -18.577709 1 C s 110 7.767594 4 C px
46 6.517041 2 C pz 45 -6.441750 2 C py
44 -6.291191 2 C px 148 5.266648 7 H s
128 4.652443 5 H s 158 -4.383612 8 H s
Vector 44 Occ=0.000000D+00 E= 1.926126D-01
MO Center= -1.2D+00, -5.6D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.854421 2 C s 14 -16.506820 1 C s
80 -13.311540 3 Cl s 168 7.497330 9 H s
44 -4.348976 2 C px 16 3.711128 1 C py
46 3.345742 2 C pz 105 -3.303264 4 C s
17 3.270066 1 C pz 15 -3.188725 1 C px
Vector 45 Occ=0.000000D+00 E= 2.168455D-01
MO Center= -9.4D-01, -3.2D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.774624 4 C s 43 10.774468 2 C s
46 4.968822 2 C pz 45 -4.626644 2 C py
178 4.064431 10 H s 14 -3.489047 1 C s
111 -3.108496 4 C py 80 -2.733432 3 Cl s
147 2.532081 7 H s 157 -2.012918 8 H s
Vector 46 Occ=0.000000D+00 E= 2.257858D-01
MO Center= -4.2D-01, -7.7D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.350117 1 C s 43 -24.127292 2 C s
109 12.750606 4 C s 44 10.965042 2 C px
80 -7.863975 3 Cl s 15 7.167682 1 C px
45 4.925101 2 C py 110 -3.579865 4 C px
127 -3.378023 5 H s 178 -3.205432 10 H s
Vector 47 Occ=0.000000D+00 E= 2.387211D-01
MO Center= -5.3D-01, -1.8D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.286756 3 Cl s 109 -14.213410 4 C s
45 -8.389845 2 C py 43 -5.284403 2 C s
14 4.759362 1 C s 46 -3.699102 2 C pz
111 -3.369838 4 C py 167 -3.354068 9 H s
83 -3.188834 3 Cl pz 64 -3.129935 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.489635D-01
MO Center= 2.9D-02, -8.0D-01, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.705196 2 C s 109 -6.709138 4 C s
110 5.171748 4 C px 137 -4.069044 6 H s
105 4.029386 4 C s 14 3.522268 1 C s
138 -3.426989 6 H s 80 -3.400821 3 Cl s
147 2.820829 7 H s 16 -2.529075 1 C py
Vector 49 Occ=0.000000D+00 E= 2.738893D-01
MO Center= 2.5D-01, -7.1D-01, -4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.262206 2 C s 14 -17.150062 1 C s
109 -9.196626 4 C s 80 -8.201186 3 Cl s
177 -5.032088 10 H s 15 -3.771942 1 C px
110 -3.761533 4 C px 111 -3.376074 4 C py
178 -3.298696 10 H s 44 2.956658 2 C px
Vector 50 Occ=0.000000D+00 E= 3.032763D-01
MO Center= -2.0D-01, -6.7D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.386608 4 C s 43 -10.892144 2 C s
14 -6.400105 1 C s 45 4.714673 2 C py
111 4.197222 4 C py 110 -4.146887 4 C px
44 -4.124386 2 C px 15 -3.379223 1 C px
40 2.998239 2 C px 105 -2.751446 4 C s
Vector 51 Occ=0.000000D+00 E= 3.111423D-01
MO Center= -6.9D-01, -4.6D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.081194 1 C s 43 -23.012455 2 C s
39 -9.556930 2 C s 10 8.820567 1 C s
109 6.513514 4 C s 105 5.638028 4 C s
147 -3.871413 7 H s 44 3.851920 2 C px
15 3.707387 1 C px 178 3.698255 10 H s
Vector 52 Occ=0.000000D+00 E= 3.347536D-01
MO Center= -7.2D-01, -3.5D-01, -5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.300008 2 C s 109 -22.054352 4 C s
80 -16.771914 3 Cl s 14 7.520412 1 C s
177 -6.060586 10 H s 157 -5.781453 8 H s
46 5.375984 2 C pz 111 -4.864293 4 C py
167 -3.691899 9 H s 39 3.532215 2 C s
Vector 53 Occ=0.000000D+00 E= 4.174501D-01
MO Center= -4.9D-01, -5.6D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.367806 4 C s 10 -5.848426 1 C s
14 -4.294998 1 C s 101 -2.953181 4 C s
167 2.367695 9 H s 6 2.000423 1 C s
44 -1.904546 2 C px 39 -1.847353 2 C s
157 1.755344 8 H s 43 1.743089 2 C s
Vector 54 Occ=0.000000D+00 E= 4.236632D-01
MO Center= 1.0D-01, 2.4D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.878859 2 C s 14 -8.376731 1 C s
105 -5.554514 4 C s 10 -4.835908 1 C s
109 -4.170808 4 C s 80 -3.026369 3 Cl s
44 -2.990572 2 C px 39 -2.253773 2 C s
101 2.100502 4 C s 45 -1.996751 2 C py
Vector 55 Occ=0.000000D+00 E= 4.365945D-01
MO Center= -4.4D-01, 3.3D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.937256 2 C s 105 -4.030294 4 C s
39 3.549816 2 C s 44 -3.547508 2 C px
64 -3.509879 3 Cl s 46 3.468954 2 C pz
10 -3.424695 1 C s 110 3.034293 4 C px
80 -2.444666 3 Cl s 138 -2.349526 6 H s
Vector 56 Occ=0.000000D+00 E= 4.496645D-01
MO Center= -1.6D-01, -3.8D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.665516 4 C s 43 -14.778934 2 C s
14 6.512726 1 C s 10 5.046047 1 C s
45 4.606416 2 C py 111 3.500074 4 C py
46 -2.956542 2 C pz 147 -2.914571 7 H s
178 -2.488704 10 H s 137 -2.349193 6 H s
Vector 57 Occ=0.000000D+00 E= 4.612161D-01
MO Center= 6.1D-02, -3.8D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.828924 4 C s 43 6.255414 2 C s
39 -4.726230 2 C s 128 4.004022 5 H s
105 3.727775 4 C s 110 3.387115 4 C px
10 3.110964 1 C s 127 1.967459 5 H s
138 -1.867532 6 H s 147 -1.722830 7 H s
Vector 58 Occ=0.000000D+00 E= 4.775682D-01
MO Center= -1.1D-01, -3.6D-02, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.727681 2 C s 105 -6.425202 4 C s
39 2.485263 2 C s 17 2.380825 1 C pz
158 -2.111525 8 H s 101 1.986406 4 C s
64 -1.864568 3 Cl s 42 1.609355 2 C pz
128 -1.584915 5 H s 10 -1.468202 1 C s
Vector 59 Occ=0.000000D+00 E= 4.931633D-01
MO Center= -5.9D-02, 6.8D-01, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.799548 4 C s 10 6.589390 1 C s
39 -4.576142 2 C s 43 -3.937069 2 C s
14 -3.317397 1 C s 44 -2.909289 2 C px
45 1.861397 2 C py 6 -1.822002 1 C s
80 1.780182 3 Cl s 78 -1.662875 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.033792D-01
MO Center= 2.8D-01, 3.0D-01, 4.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.635462 1 C s 39 -4.943968 2 C s
14 -4.354942 1 C s 43 4.367048 2 C s
105 -2.561918 4 C s 138 -2.393961 6 H s
109 2.251914 4 C s 6 -2.097270 1 C s
110 2.087813 4 C px 40 2.046178 2 C px
Vector 61 Occ=0.000000D+00 E= 5.113298D-01
MO Center= -1.5D-01, -9.8D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.547360 2 C s 39 -10.712313 2 C s
109 -7.690026 4 C s 14 -7.078301 1 C s
46 7.000185 2 C pz 10 6.882142 1 C s
80 -5.565936 3 Cl s 35 3.088659 2 C s
178 2.986728 10 H s 44 -2.716984 2 C px
Vector 62 Occ=0.000000D+00 E= 5.304279D-01
MO Center= 6.5D-02, -1.9D-02, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.102088 2 C s 14 11.618325 1 C s
80 4.279906 3 Cl s 10 -3.973175 1 C s
44 2.908934 2 C px 138 -2.711464 6 H s
168 -2.318137 9 H s 15 2.298180 1 C px
40 -2.212371 2 C px 110 2.022863 4 C px
Vector 63 Occ=0.000000D+00 E= 5.344396D-01
MO Center= 1.7D-01, -3.7D-01, -9.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.563069 2 C s 39 -6.672627 2 C s
178 -2.549471 10 H s 128 -2.236552 5 H s
44 2.146735 2 C px 110 -2.032350 4 C px
111 -1.865488 4 C py 107 1.802379 4 C py
35 1.742561 2 C s 41 1.545403 2 C py
Vector 64 Occ=0.000000D+00 E= 5.425252D-01
MO Center= 4.6D-01, -9.7D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.996388 4 C s 109 -7.627273 4 C s
39 -5.130412 2 C s 80 4.322380 3 Cl s
14 3.904476 1 C s 64 -3.017133 3 Cl s
101 -2.967033 4 C s 45 -2.929441 2 C py
43 -2.801720 2 C s 177 1.810815 10 H s
Vector 65 Occ=0.000000D+00 E= 5.548420D-01
MO Center= -3.8D-01, -3.3D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.921105 2 C s 10 5.475363 1 C s
43 -4.213629 2 C s 177 2.859033 10 H s
14 -2.690054 1 C s 109 2.389074 4 C s
158 2.349163 8 H s 12 -2.068793 1 C py
16 1.912279 1 C py 35 1.909548 2 C s
Vector 66 Occ=0.000000D+00 E= 5.755712D-01
MO Center= -2.4D-01, -7.4D-01, -5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.826822 2 C s 105 -6.812832 4 C s
43 -3.705070 2 C s 35 -3.200135 2 C s
80 3.202586 3 Cl s 64 -2.975768 3 Cl s
10 -2.864309 1 C s 177 -2.810108 10 H s
110 -2.356011 4 C px 109 1.854232 4 C s
Vector 67 Occ=0.000000D+00 E= 5.813448D-01
MO Center= -1.0D+00, -8.4D-01, -8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.586121 2 C s 14 12.519310 1 C s
10 9.899216 1 C s 105 5.115428 4 C s
109 4.352954 4 C s 44 4.179120 2 C px
167 -4.096040 9 H s 15 3.620339 1 C px
6 -3.169948 1 C s 64 2.738168 3 Cl s
Vector 68 Occ=0.000000D+00 E= 5.913624D-01
MO Center= -1.3D+00, 5.2D-02, -6.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.022008 1 C s 147 -3.350688 7 H s
11 -2.759881 1 C px 12 2.591952 1 C py
148 2.490985 7 H s 40 -2.331755 2 C px
109 -1.914893 4 C s 137 1.874796 6 H s
6 -1.681974 1 C s 105 -1.498511 4 C s
Vector 69 Occ=0.000000D+00 E= 5.961234D-01
MO Center= 1.4D-01, -8.7D-01, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.177861 2 C s 80 -5.206712 3 Cl s
39 3.456744 2 C s 109 -3.017122 4 C s
41 2.434699 2 C py 44 2.436379 2 C px
105 -2.369132 4 C s 177 -2.378084 10 H s
10 2.124948 1 C s 128 -1.748644 5 H s
Vector 70 Occ=0.000000D+00 E= 6.095823D-01
MO Center= -1.2D+00, -4.8D-01, -3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.204176 2 C s 80 -4.154430 3 Cl s
105 -3.876221 4 C s 157 -3.339466 8 H s
13 2.874735 1 C pz 158 2.695863 8 H s
35 -2.478001 2 C s 109 2.432379 4 C s
14 2.313396 1 C s 64 2.283085 3 Cl s
Vector 71 Occ=0.000000D+00 E= 6.156551D-01
MO Center= -3.8D-01, -5.7D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.493928 2 C s 109 -6.342960 4 C s
105 -4.333266 4 C s 14 -4.006171 1 C s
39 -2.270526 2 C s 167 -2.237416 9 H s
110 2.192227 4 C px 127 2.177540 5 H s
44 -2.096238 2 C px 45 -2.027979 2 C py
Vector 72 Occ=0.000000D+00 E= 6.224534D-01
MO Center= 1.4D-01, -8.0D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.877061 2 C s 14 -11.671929 1 C s
10 -8.032372 1 C s 39 7.079878 2 C s
109 -4.378626 4 C s 105 -2.962775 4 C s
106 -2.851845 4 C px 137 2.697658 6 H s
157 2.670375 8 H s 6 2.404669 1 C s
Vector 73 Occ=0.000000D+00 E= 6.301225D-01
MO Center= -7.5D-04, -1.7D-01, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.759816 2 C s 109 -11.439741 4 C s
39 10.042253 2 C s 10 -6.683945 1 C s
14 -5.744545 1 C s 64 -5.491001 3 Cl s
177 -3.902300 10 H s 11 -3.113818 1 C px
40 -2.408572 2 C px 178 -2.255348 10 H s
Vector 74 Occ=0.000000D+00 E= 6.639452D-01
MO Center= -1.6D-01, -7.6D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.735804 1 C s 10 8.466625 1 C s
64 -6.308479 3 Cl s 109 -5.691445 4 C s
157 -3.128124 8 H s 167 -2.971359 9 H s
80 2.812836 3 Cl s 127 -2.716166 5 H s
40 2.668595 2 C px 137 2.300899 6 H s
Vector 75 Occ=0.000000D+00 E= 6.782264D-01
MO Center= 2.4D-01, -6.0D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.323925 2 C s 14 -8.758069 1 C s
109 -7.765830 4 C s 10 7.334741 1 C s
105 -6.246060 4 C s 80 -5.062402 3 Cl s
44 -4.507569 2 C px 64 -4.396319 3 Cl s
40 3.761404 2 C px 39 3.422567 2 C s
Vector 76 Occ=0.000000D+00 E= 6.856190D-01
MO Center= 8.7D-02, -7.7D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.123851 4 C s 39 8.414911 2 C s
105 -8.382259 4 C s 43 -7.560304 2 C s
45 5.015666 2 C py 80 -4.725830 3 Cl s
107 -4.162892 4 C py 41 -4.140741 2 C py
64 3.978325 3 Cl s 110 -3.899397 4 C px
Vector 77 Occ=0.000000D+00 E= 7.323626D-01
MO Center= -6.8D-01, -1.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.119983 1 C s 43 12.948838 2 C s
80 -10.743906 3 Cl s 109 -5.735509 4 C s
157 -4.304800 8 H s 64 4.270556 3 Cl s
46 3.589167 2 C pz 44 3.201084 2 C px
147 -3.161765 7 H s 11 -2.675972 1 C px
Vector 78 Occ=0.000000D+00 E= 7.370429D-01
MO Center= -4.1D-01, -4.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.312137 2 C s 39 -19.003486 2 C s
14 -13.158441 1 C s 109 -12.127616 4 C s
10 7.746461 1 C s 105 6.013394 4 C s
35 5.299435 2 C s 58 3.234608 2 C dzz
15 -2.886384 1 C px 80 -2.820937 3 Cl s
Vector 79 Occ=0.000000D+00 E= 7.963778D-01
MO Center= -1.5D-01, -5.3D-02, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.682982 2 C s 14 -9.059488 1 C s
39 -8.998210 2 C s 10 4.834346 1 C s
80 -3.547813 3 Cl s 35 2.504418 2 C s
64 2.306884 3 Cl s 109 -2.050601 4 C s
15 -2.032520 1 C px 11 1.982729 1 C px
Vector 80 Occ=0.000000D+00 E= 8.043119D-01
MO Center= -1.8D-01, -4.1D-01, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.758881 2 C s 109 -4.588492 4 C s
105 2.913992 4 C s 40 -2.733978 2 C px
106 2.637571 4 C px 12 -2.364375 1 C py
39 -2.161747 2 C s 10 -2.119987 1 C s
136 -1.909117 6 H s 107 1.654714 4 C py
Vector 81 Occ=0.000000D+00 E= 8.602961D-01
MO Center= -2.9D-01, -5.3D-01, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.105327 2 C s 10 3.974490 1 C s
14 -3.434111 1 C s 39 -2.266623 2 C s
105 -1.955741 4 C s 6 -1.419686 1 C s
101 1.118793 4 C s 109 -1.097400 4 C s
119 0.904789 4 C dxx 13 0.879832 1 C pz
Vector 82 Occ=0.000000D+00 E= 8.785624D-01
MO Center= 1.8D-01, 1.3D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.557527 3 Cl s 43 5.671762 2 C s
39 -5.428363 2 C s 80 -3.851754 3 Cl s
105 -2.869408 4 C s 63 -2.823880 3 Cl s
90 -1.781587 3 Cl dxx 10 1.765760 1 C s
78 -1.506909 3 Cl py 95 -1.419022 3 Cl dzz
Vector 83 Occ=0.000000D+00 E= 9.051837D-01
MO Center= -3.3D-01, -8.0D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.570672 2 C s 10 -3.404622 1 C s
64 -2.771170 3 Cl s 109 -2.295045 4 C s
40 -2.097194 2 C px 14 1.901257 1 C s
106 1.750992 4 C px 43 1.577439 2 C s
44 1.442869 2 C px 35 -1.392621 2 C s
Vector 84 Occ=0.000000D+00 E= 9.386980D-01
MO Center= -4.8D-01, -9.5D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.507505 1 C s 43 -5.514511 2 C s
39 -4.187738 2 C s 109 3.864563 4 C s
40 2.521588 2 C px 106 -1.717233 4 C px
11 1.589506 1 C px 6 -1.297972 1 C s
136 1.214993 6 H s 35 1.162222 2 C s
Vector 85 Occ=0.000000D+00 E= 9.912300D-01
MO Center= 3.6D-02, -9.8D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.751966 4 C s 39 3.566853 2 C s
109 3.180207 4 C s 64 -2.565664 3 Cl s
43 -2.062473 2 C s 10 1.780285 1 C s
40 1.645975 2 C px 35 -1.179857 2 C s
101 1.049957 4 C s 11 1.005130 1 C px
Vector 86 Occ=0.000000D+00 E= 1.014741D+00
MO Center= -3.5D-01, -3.9D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.567988 2 C pz 64 -3.283901 3 Cl s
105 -3.025516 4 C s 39 2.704934 2 C s
10 2.424885 1 C s 40 -2.404115 2 C px
176 2.333086 10 H s 106 2.164129 4 C px
177 2.145468 10 H s 6 -1.952761 1 C s
Vector 87 Occ=0.000000D+00 E= 1.021169D+00
MO Center= -8.0D-02, -1.2D+00, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.300607 2 C s 10 -4.064699 1 C s
105 -4.051036 4 C s 41 -2.995989 2 C py
64 2.635957 3 Cl s 43 -2.176542 2 C s
107 -2.025698 4 C py 14 1.421412 1 C s
110 -1.272179 4 C px 138 1.112426 6 H s
Vector 88 Occ=0.000000D+00 E= 1.063527D+00
MO Center= -3.6D-01, -4.6D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.283976 2 C s 64 -5.863175 3 Cl s
43 -2.675058 2 C s 105 -2.446005 4 C s
35 -1.901126 2 C s 63 1.902847 3 Cl s
80 1.687991 3 Cl s 46 -1.640303 2 C pz
109 1.627094 4 C s 42 1.574096 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.090608D+00
MO Center= -5.4D-01, -5.7D-01, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.214800 2 C s 105 -4.341690 4 C s
14 -3.126814 1 C s 109 -1.775135 4 C s
41 -1.732759 2 C py 46 1.534675 2 C pz
80 -1.410064 3 Cl s 110 -1.353452 4 C px
107 -1.213620 4 C py 138 1.161050 6 H s
Vector 90 Occ=0.000000D+00 E= 1.104213D+00
MO Center= -5.3D-01, -7.3D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.689412 4 C s 43 -4.150293 2 C s
39 2.829810 2 C s 64 -2.210448 3 Cl s
12 2.012918 1 C py 41 -2.021558 2 C py
40 1.858355 2 C px 46 -1.742542 2 C pz
146 -1.728625 7 H s 45 1.666126 2 C py
Vector 91 Occ=0.000000D+00 E= 1.154206D+00
MO Center= -7.8D-01, -4.7D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.984002 1 C pz 42 -3.928873 2 C pz
10 2.639068 1 C s 105 2.352806 4 C s
39 -1.913453 2 C s 123 1.421009 4 C dyz
166 1.388554 9 H s 17 -1.378613 1 C pz
14 1.315672 1 C s 158 1.316802 8 H s
Vector 92 Occ=0.000000D+00 E= 1.181613D+00
MO Center= -8.3D-01, -4.0D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.579705 2 C s 39 7.584007 2 C s
14 -5.433223 1 C s 105 -5.433768 4 C s
10 -5.009087 1 C s 64 -4.010964 3 Cl s
109 -3.341035 4 C s 27 2.470849 1 C dyy
80 -2.481111 3 Cl s 6 2.348368 1 C s
Vector 93 Occ=0.000000D+00 E= 1.195470D+00
MO Center= -2.7D-01, -5.6D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.093491 2 C s 41 -4.011243 2 C py
43 -3.285263 2 C s 101 -3.081014 4 C s
12 2.288585 1 C py 10 -2.206076 1 C s
119 -2.135672 4 C dxx 42 2.068405 2 C pz
122 -2.022144 4 C dyy 105 1.867184 4 C s
Vector 94 Occ=0.000000D+00 E= 1.226165D+00
MO Center= -4.7D-01, -7.7D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.448171 1 C s 43 -3.384085 2 C s
64 3.221494 3 Cl s 41 -2.430907 2 C py
109 2.069828 4 C s 6 -1.704630 1 C s
39 -1.709393 2 C s 42 -1.589704 2 C pz
156 1.560804 8 H s 29 -1.549759 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.235544D+00
MO Center= -4.4D-01, -7.4D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.653335 4 C s 43 -5.205903 2 C s
101 -4.264985 4 C s 10 -3.425061 1 C s
119 -3.274973 4 C dxx 124 -2.797492 4 C dzz
46 -2.255808 2 C pz 122 -2.054648 4 C dyy
109 1.982881 4 C s 6 1.658959 1 C s
Vector 96 Occ=0.000000D+00 E= 1.277715D+00
MO Center= -3.8D-01, -9.4D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.485806 2 C s 39 8.725467 2 C s
105 -8.634619 4 C s 14 -6.365134 1 C s
10 -5.869756 1 C s 107 -4.108969 4 C py
41 -2.506143 2 C py 11 -2.476894 1 C px
106 2.140897 4 C px 109 -2.149372 4 C s
Vector 97 Occ=0.000000D+00 E= 1.294454D+00
MO Center= -4.9D-01, -8.1D-01, -4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.745052 1 C s 109 7.397147 4 C s
105 -6.943604 4 C s 43 -5.741834 2 C s
39 5.005201 2 C s 11 3.371269 1 C px
40 3.245211 2 C px 29 -2.952220 1 C dzz
6 -2.790584 1 C s 35 -2.432460 2 C s
Vector 98 Occ=0.000000D+00 E= 1.317654D+00
MO Center= -8.2D-02, -8.2D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.650796 2 C s 40 -3.432736 2 C px
10 -3.168312 1 C s 109 -2.874147 4 C s
14 -2.604602 1 C s 11 -2.335606 1 C px
127 1.880198 5 H s 110 1.779789 4 C px
24 -1.717059 1 C dxx 41 -1.651433 2 C py
Vector 99 Occ=0.000000D+00 E= 1.334839D+00
MO Center= -8.7D-01, -4.0D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.730786 4 C s 64 -2.843635 3 Cl s
41 2.551934 2 C py 40 -2.361170 2 C px
109 -2.276461 4 C s 39 2.117489 2 C s
10 -2.059991 1 C s 44 1.900458 2 C px
107 1.839485 4 C py 28 1.670915 1 C dyz
Vector 100 Occ=0.000000D+00 E= 1.347743D+00
MO Center= -6.3D-01, -5.9D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.397190 2 C s 39 -6.113868 2 C s
109 -4.987794 4 C s 14 -4.382954 1 C s
40 3.213507 2 C px 58 2.486494 2 C dzz
35 2.308833 2 C s 44 -2.271264 2 C px
6 2.146811 1 C s 24 1.724696 1 C dxx
Vector 101 Occ=0.000000D+00 E= 1.382445D+00
MO Center= -8.1D-01, -4.4D-01, -6.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.827824 2 C s 10 3.458237 1 C s
14 -3.123409 1 C s 136 2.511703 6 H s
24 -2.471450 1 C dxx 119 -2.478470 4 C dxx
6 -2.339568 1 C s 27 -2.165156 1 C dyy
11 -1.994174 1 C px 101 -1.743649 4 C s
Vector 102 Occ=0.000000D+00 E= 1.394704D+00
MO Center= -5.1D-01, -5.0D-01, -5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.992182 3 Cl s 105 1.764654 4 C s
43 -1.656929 2 C s 25 -1.381166 1 C dxy
14 -1.265296 1 C s 57 1.259030 2 C dyz
109 -1.174430 4 C s 124 -1.152907 4 C dzz
147 1.099434 7 H s 45 -1.062819 2 C py
Vector 103 Occ=0.000000D+00 E= 1.419445D+00
MO Center= -4.8D-01, -6.2D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.392582 2 C s 10 -5.476834 1 C s
6 3.140064 1 C s 146 -3.057713 7 H s
27 2.771248 1 C dyy 80 -2.711869 3 Cl s
101 2.415626 4 C s 119 2.391865 4 C dxx
177 -2.213952 10 H s 57 2.084228 2 C dyz
Vector 104 Occ=0.000000D+00 E= 1.455849D+00
MO Center= -1.0D-01, -8.6D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.660082 2 C s 40 3.883616 2 C px
6 3.577008 1 C s 29 3.205503 1 C dzz
14 -3.162393 1 C s 24 2.962840 1 C dxx
39 -2.822854 2 C s 10 -2.769672 1 C s
44 -2.451599 2 C px 109 -2.398528 4 C s
Vector 105 Occ=0.000000D+00 E= 1.479539D+00
MO Center= -8.6D-01, -1.7D-01, -9.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.009177 2 C s 109 -6.291904 4 C s
39 6.018647 2 C s 14 -3.480592 1 C s
80 -3.463736 3 Cl s 177 -3.345372 10 H s
10 -3.244328 1 C s 28 -2.355388 1 C dyz
156 -2.113126 8 H s 166 1.827237 9 H s
Vector 106 Occ=0.000000D+00 E= 1.495981D+00
MO Center= -6.1D-01, -7.9D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.488843 2 C s 43 -6.383009 2 C s
109 4.803856 4 C s 12 2.995759 1 C py
105 -2.924874 4 C s 35 -2.582713 2 C s
146 -2.323635 7 H s 14 -2.282913 1 C s
166 2.124757 9 H s 167 2.079885 9 H s
Vector 107 Occ=0.000000D+00 E= 1.508820D+00
MO Center= -6.5D-01, -7.7D-01, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.999845 2 C s 10 6.329526 1 C s
109 -5.118284 4 C s 14 -4.194007 1 C s
156 3.973036 8 H s 6 -3.380940 1 C s
29 -3.262141 1 C dzz 35 3.122194 2 C s
176 -3.109557 10 H s 24 -2.479835 1 C dxx
Vector 108 Occ=0.000000D+00 E= 1.517258D+00
MO Center= -7.1D-02, -6.4D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.145553 1 C s 39 -8.059549 2 C s
14 -4.555216 1 C s 6 -3.884936 1 C s
166 3.552248 9 H s 27 -3.054410 1 C dyy
29 -2.926544 1 C dzz 11 2.662055 1 C px
56 2.670355 2 C dyy 40 2.539555 2 C px
Vector 109 Occ=0.000000D+00 E= 1.536021D+00
MO Center= -1.2D-01, -1.2D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.644869 2 C s 39 -7.316811 2 C s
10 6.579820 1 C s 35 3.520989 2 C s
6 -3.224601 1 C s 58 3.143711 2 C dzz
105 2.959478 4 C s 56 2.761330 2 C dyy
80 -2.727595 3 Cl s 126 -2.380154 5 H s
Vector 110 Occ=0.000000D+00 E= 1.583412D+00
MO Center= -2.6D-01, -6.9D-01, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.248481 4 C s 39 -6.467911 2 C s
109 -6.181862 4 C s 10 6.148424 1 C s
14 5.548565 1 C s 122 -3.201504 4 C dyy
124 -2.823702 4 C dzz 53 2.585105 2 C dxx
157 -2.555781 8 H s 101 -2.478094 4 C s
Vector 111 Occ=0.000000D+00 E= 1.596136D+00
MO Center= -5.8D-01, -6.0D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.720192 2 C s 10 -6.338610 1 C s
43 -5.199307 2 C s 109 3.334879 4 C s
56 -3.116441 2 C dyy 35 -2.820483 2 C s
58 -2.712686 2 C dzz 53 -2.482102 2 C dxx
167 2.028848 9 H s 64 1.861050 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.616952D+00
MO Center= -8.7D-01, -4.2D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.721213 2 C s 105 -5.823922 4 C s
10 5.101038 1 C s 109 -3.360211 4 C s
176 -2.875318 10 H s 39 2.771563 2 C s
80 -2.736405 3 Cl s 157 -2.590240 8 H s
55 -2.561066 2 C dxz 177 -2.485726 10 H s
Vector 113 Occ=0.000000D+00 E= 1.639340D+00
MO Center= -8.3D-01, -4.0D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.215625 2 C s 43 -11.189181 2 C s
14 10.106552 1 C s 35 -5.575447 2 C s
105 -5.140514 4 C s 58 -4.726944 2 C dzz
176 4.550339 10 H s 109 4.143343 4 C s
56 -3.392217 2 C dyy 55 3.113699 2 C dxz
Vector 114 Occ=0.000000D+00 E= 1.721665D+00
MO Center= -5.0D-01, -8.9D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.170335 1 C s 6 -5.159807 1 C s
136 -4.550287 6 H s 39 -4.370525 2 C s
27 -4.316754 1 C dyy 64 4.071748 3 Cl s
109 4.003893 4 C s 119 3.847542 4 C dxx
146 3.518921 7 H s 43 -2.981976 2 C s
Vector 115 Occ=0.000000D+00 E= 1.774533D+00
MO Center= -2.0D-02, -4.5D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.208858 1 C s 64 5.295239 3 Cl s
126 -4.334084 5 H s 80 -4.275272 3 Cl s
101 3.589395 4 C s 54 2.855189 2 C dxy
120 2.750956 4 C dxy 53 -2.689941 2 C dxx
119 2.580764 4 C dxx 6 2.533176 1 C s
Vector 116 Occ=0.000000D+00 E= 1.822591D+00
MO Center= 3.4D-01, 4.4D-01, 3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.728374 3 Cl s 39 -6.532964 2 C s
80 -5.298461 3 Cl s 95 -4.492918 3 Cl dzz
90 -4.454608 3 Cl dxx 93 -4.472148 3 Cl dyy
35 2.990214 2 C s 53 2.939891 2 C dxx
109 2.497673 4 C s 101 -2.468942 4 C s
Vector 117 Occ=0.000000D+00 E= 2.354791D+00
MO Center= 3.9D-01, 8.1D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.946362 1 C s 109 -1.865171 4 C s
74 1.796959 3 Cl px 71 -1.614540 3 Cl px
77 -1.062813 3 Cl px 75 -1.035662 3 Cl py
72 0.932666 3 Cl py 44 0.906866 2 C px
39 0.901422 2 C s 136 -0.714552 6 H s
Vector 118 Occ=0.000000D+00 E= 2.371510D+00
MO Center= 5.1D-01, 9.6D-01, 6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.830259 2 C s 39 -2.467719 2 C s
76 1.664638 3 Cl pz 73 -1.494556 3 Cl pz
109 -1.176148 4 C s 80 -1.144789 3 Cl s
75 -1.138062 3 Cl py 105 1.079307 4 C s
10 1.038458 1 C s 72 1.018099 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.454860D+00
MO Center= 4.2D-01, 7.9D-01, 5.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.977590 2 C s 43 2.887298 2 C s
14 -2.298349 1 C s 10 -2.077544 1 C s
105 -1.610836 4 C s 109 -1.126843 4 C s
85 0.988856 3 Cl dxy 6 0.889432 1 C s
46 0.865368 2 C pz 176 -0.722812 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474695D+00
MO Center= 4.8D-01, 8.9D-01, 5.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.036362 2 C s 105 -2.159235 4 C s
109 -1.753901 4 C s 80 -1.327612 3 Cl s
10 1.241673 1 C s 86 -0.888420 3 Cl dxz
107 -0.884187 4 C py 41 -0.818370 2 C py
46 0.810955 2 C pz 85 0.748133 3 Cl dxy
Vector 121 Occ=0.000000D+00 E= 2.489779D+00
MO Center= 4.5D-01, 7.2D-01, 5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.749417 3 Cl s 75 1.518952 3 Cl py
109 -1.486764 4 C s 42 1.270223 2 C pz
76 1.254880 3 Cl pz 45 -1.139261 2 C py
72 -1.141621 3 Cl py 73 -0.927541 3 Cl pz
39 0.789787 2 C s 86 -0.769306 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.541416D+00
MO Center= 9.5D-02, 6.1D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.688147 1 C s 43 -1.695972 2 C s
39 -1.602548 2 C s 40 1.574424 2 C px
156 -1.123184 8 H s 86 -1.094373 3 Cl dxz
101 -0.987250 4 C s 126 0.964389 5 H s
146 -0.923998 7 H s 166 0.917240 9 H s
Vector 123 Occ=0.000000D+00 E= 2.586900D+00
MO Center= 4.6D-01, 6.6D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822529 2 C s 39 -3.180455 2 C s
14 -2.751240 1 C s 109 -1.997779 4 C s
41 1.176146 2 C py 136 -1.009038 6 H s
105 0.944638 4 C s 95 -0.910311 3 Cl dzz
177 -0.842213 10 H s 89 0.828237 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.648987D+00
MO Center= -9.7D-01, -1.5D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.888727 2 C s 146 -2.629579 7 H s
176 2.606357 10 H s 39 -2.549170 2 C s
109 -2.403180 4 C s 14 -2.089703 1 C s
156 2.017050 8 H s 13 -1.978026 1 C pz
42 1.618657 2 C pz 166 -1.601596 9 H s
Vector 125 Occ=0.000000D+00 E= 2.734247D+00
MO Center= 2.8D-01, 1.9D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.445955 3 Cl s 43 -3.827389 2 C s
109 3.046966 4 C s 39 -2.666119 2 C s
126 2.093686 5 H s 90 -1.713856 3 Cl dxx
41 -1.677197 2 C py 63 -1.644040 3 Cl s
94 1.428055 3 Cl dyz 88 -1.211892 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748097D+00
MO Center= -2.6D-01, -6.7D-01, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.109204 6 H s 109 3.022973 4 C s
166 -2.683351 9 H s 126 1.678283 5 H s
101 -1.640439 4 C s 119 -1.381996 4 C dxx
12 -1.276186 1 C py 142 -1.181456 6 H px
80 -1.151634 3 Cl s 168 1.069379 9 H s
Vector 127 Occ=0.000000D+00 E= 2.792989D+00
MO Center= -3.6D-02, -1.2D+00, 4.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.228296 5 H s 64 -2.149534 3 Cl s
166 1.558186 9 H s 106 1.473830 4 C px
128 -1.404485 5 H s 39 1.391439 2 C s
110 -1.166266 4 C px 125 -1.160321 5 H s
108 -1.021727 4 C pz 138 0.967425 6 H s
Vector 128 Occ=0.000000D+00 E= 2.857114D+00
MO Center= 1.4D-02, -5.7D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.593717 6 H s 146 -2.935924 7 H s
106 -2.134552 4 C px 12 1.757725 1 C py
110 1.713962 4 C px 39 -1.624649 2 C s
138 -1.390590 6 H s 43 1.296740 2 C s
101 -1.282538 4 C s 142 -1.163737 6 H px
Vector 129 Occ=0.000000D+00 E= 2.903340D+00
MO Center= -8.6D-02, -9.9D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.218015 1 C s 10 -2.528424 1 C s
166 1.582635 9 H s 156 1.405255 8 H s
43 -1.210363 2 C s 176 1.137791 10 H s
104 1.022798 4 C pz 40 -1.014836 2 C px
64 0.946101 3 Cl s 136 0.837729 6 H s
Vector 130 Occ=0.000000D+00 E= 2.940129D+00
MO Center= -1.7D-01, -2.5D-01, -6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.108500 10 H s 156 -2.547606 8 H s
43 2.121880 2 C s 126 -1.886713 5 H s
35 -1.780583 2 C s 14 -1.626230 1 C s
42 1.594629 2 C pz 184 1.575138 10 H pz
41 -1.476299 2 C py 101 1.352746 4 C s
Vector 131 Occ=0.000000D+00 E= 3.001589D+00
MO Center= -3.9D-01, -9.9D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.346964 2 C s 14 5.776818 1 C s
166 3.007838 9 H s 109 2.669525 4 C s
156 2.107403 8 H s 126 2.062439 5 H s
6 -1.880863 1 C s 101 -1.852725 4 C s
10 -1.804507 1 C s 146 1.721460 7 H s
Vector 132 Occ=0.000000D+00 E= 3.039952D+00
MO Center= -4.0D-01, -7.0D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.663093 1 C s 156 -2.276205 8 H s
126 1.934453 5 H s 122 -1.183106 4 C dyy
166 -1.109785 9 H s 101 -1.009884 4 C s
105 -0.983694 4 C s 123 0.946560 4 C dyz
36 0.934164 2 C px 164 0.807724 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.166025D+00
MO Center= -5.9D-01, -5.1D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.566241 7 H s 10 -2.178780 1 C s
136 1.667507 6 H s 105 -1.280306 4 C s
12 -1.198087 1 C py 43 -1.025319 2 C s
109 0.915559 4 C s 25 0.775831 1 C dxy
177 0.760151 10 H s 8 -0.682686 1 C py
Vector 134 Occ=0.000000D+00 E= 3.213035D+00
MO Center= -1.3D+00, -4.5D-01, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.387633 2 C s 166 -2.263991 9 H s
156 1.625859 8 H s 13 -1.332181 1 C pz
28 1.261863 1 C dyz 176 1.227299 10 H s
26 1.189656 1 C dxz 80 -1.022100 3 Cl s
17 0.953097 1 C pz 14 -0.865639 1 C s
Vector 135 Occ=0.000000D+00 E= 3.244472D+00
MO Center= -9.1D-01, -3.6D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.919668 2 C s 109 -1.770818 4 C s
156 1.609133 8 H s 14 -1.208251 1 C s
146 -1.173756 7 H s 126 1.005246 5 H s
10 -0.922706 1 C s 176 -0.832949 10 H s
58 0.804880 2 C dzz 25 -0.785539 1 C dxy
Vector 136 Occ=0.000000D+00 E= 3.325408D+00
MO Center= 3.1D-01, -1.5D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.996294 2 C s 126 2.410899 5 H s
64 -1.641309 3 Cl s 120 -1.460359 4 C dxy
121 1.416323 4 C dxz 115 -1.058024 4 C dxz
80 -0.886340 3 Cl s 123 0.819720 4 C dyz
42 0.783461 2 C pz 166 0.739981 9 H s
Vector 137 Occ=0.000000D+00 E= 3.360792D+00
MO Center= 2.5D-01, -1.3D+00, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.945495 2 C s 10 -2.738067 1 C s
109 -2.693473 4 C s 39 2.155484 2 C s
40 -1.775330 2 C px 106 1.612335 4 C px
120 1.609856 4 C dxy 176 1.487014 10 H s
14 -1.266463 1 C s 41 -1.185332 2 C py
Vector 138 Occ=0.000000D+00 E= 3.385490D+00
MO Center= 3.9D-02, -5.6D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.351331 2 C s 35 1.839934 2 C s
136 1.751689 6 H s 53 1.656668 2 C dxx
109 -1.642843 4 C s 126 1.643226 5 H s
42 -1.597845 2 C pz 101 -1.581263 4 C s
64 1.488765 3 Cl s 10 -1.355388 1 C s
Vector 139 Occ=0.000000D+00 E= 3.431672D+00
MO Center= -5.0D-01, -5.1D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.517078 2 C s 10 -3.122658 1 C s
6 2.686665 1 C s 146 -2.444841 7 H s
156 -1.997492 8 H s 27 1.973440 1 C dyy
57 1.836897 2 C dyz 29 1.646724 1 C dzz
11 -1.638486 1 C px 166 -1.329333 9 H s
Vector 140 Occ=0.000000D+00 E= 3.447236D+00
MO Center= -3.3D-01, -9.1D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.076713 1 C s 109 2.639946 4 C s
43 -2.368538 2 C s 105 -2.130451 4 C s
11 2.072837 1 C px 40 1.375327 2 C px
14 1.198897 1 C s 39 -1.196649 2 C s
29 -1.133849 1 C dzz 137 -1.046103 6 H s
Vector 141 Occ=0.000000D+00 E= 3.479427D+00
MO Center= -1.6D-02, -8.8D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.206481 4 C s 39 2.969605 2 C s
6 -1.880065 1 C s 101 1.872436 4 C s
146 1.423856 7 H s 124 1.358645 4 C dzz
27 -1.187810 1 C dyy 24 -1.131231 1 C dxx
57 1.100550 2 C dyz 119 1.091562 4 C dxx
Vector 142 Occ=0.000000D+00 E= 3.507114D+00
MO Center= -2.9D-01, -8.3D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.593868 2 C py 136 -1.511494 6 H s
101 1.199754 4 C s 25 -1.106355 1 C dxy
119 0.988438 4 C dxx 105 0.958428 4 C s
117 -0.836573 4 C dyz 57 0.808012 2 C dyz
122 0.746996 4 C dyy 126 -0.728483 5 H s
Vector 143 Occ=0.000000D+00 E= 3.525692D+00
MO Center= -1.2D+00, -4.7D-01, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.915307 2 C s 43 -2.704955 2 C s
42 2.398820 2 C pz 176 1.801214 10 H s
105 -1.768462 4 C s 26 -1.746882 1 C dxz
10 -1.486140 1 C s 41 -1.448009 2 C py
109 1.270181 4 C s 13 -1.188216 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.531084D+00
MO Center= -3.9D-01, -5.1D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.326862 1 C s 40 3.028659 2 C px
39 -2.420455 2 C s 11 2.343516 1 C px
109 1.732650 4 C s 53 -1.332714 2 C dxx
42 1.285426 2 C pz 7 1.215513 1 C px
24 1.220432 1 C dxx 44 -1.181232 2 C px
Vector 145 Occ=0.000000D+00 E= 3.577750D+00
MO Center= -6.0D-01, -6.3D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.208128 4 C s 176 2.022696 10 H s
156 1.769706 8 H s 57 1.703452 2 C dyz
105 -1.684890 4 C s 9 -1.322985 1 C pz
38 1.327933 2 C pz 41 -1.286227 2 C py
43 -1.277114 2 C s 10 1.192337 1 C s
Vector 146 Occ=0.000000D+00 E= 3.588942D+00
MO Center= -2.5D-01, -5.5D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.343336 2 C s 105 -2.948390 4 C s
41 -2.067819 2 C py 109 2.071501 4 C s
55 1.767296 2 C dxz 14 -1.372918 1 C s
107 -1.324317 4 C py 106 1.256278 4 C px
176 1.232466 10 H s 12 1.203489 1 C py
Vector 147 Occ=0.000000D+00 E= 3.640803D+00
MO Center= -1.6D-01, -4.5D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.467471 2 C dxz 54 -1.928134 2 C dxy
176 1.930242 10 H s 156 1.826487 8 H s
6 -1.762075 1 C s 166 1.581169 9 H s
105 -1.482320 4 C s 26 1.196668 1 C dxz
29 -1.091613 1 C dzz 25 -1.083271 1 C dxy
Vector 148 Occ=0.000000D+00 E= 3.664838D+00
MO Center= -3.1D-01, -6.3D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.859248 4 C s 39 -2.571111 2 C s
166 2.352474 9 H s 107 2.218352 4 C py
176 2.135007 10 H s 6 -2.062238 1 C s
146 1.980992 7 H s 40 -1.762634 2 C px
35 -1.680768 2 C s 54 1.640751 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.689658D+00
MO Center= -9.2D-01, -3.9D-01, -5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.559296 8 H s 9 -2.746246 1 C pz
13 -2.101794 1 C pz 166 -1.916097 9 H s
54 1.898259 2 C dxy 105 1.868463 4 C s
43 -1.712521 2 C s 28 1.682200 1 C dyz
39 -1.605451 2 C s 26 1.381295 1 C dxz
Vector 150 Occ=0.000000D+00 E= 3.709253D+00
MO Center= -9.4D-01, -4.8D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.922033 7 H s 8 2.878527 1 C py
166 2.818525 9 H s 126 2.363277 5 H s
12 2.226710 1 C py 43 -2.029658 2 C s
28 -1.543786 1 C dyz 109 1.545407 4 C s
25 -1.436956 1 C dxy 55 -1.309686 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.770381D+00
MO Center= -1.7D-01, -6.9D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.488111 2 C s 14 -4.181699 1 C s
109 -3.589416 4 C s 101 3.097271 4 C s
176 -2.802270 10 H s 126 -2.773750 5 H s
119 2.446236 4 C dxx 136 -2.346157 6 H s
58 2.281144 2 C dzz 120 1.799239 4 C dxy
Vector 152 Occ=0.000000D+00 E= 3.818979D+00
MO Center= -1.6D+00, -5.0D-01, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.262921 2 C s 102 0.920429 4 C px
109 -0.834819 4 C s 126 0.779969 5 H s
14 -0.765050 1 C s 136 -0.667754 6 H s
160 -0.654660 8 H py 151 0.645175 7 H pz
123 0.614854 4 C dyz 42 -0.573691 2 C pz
Vector 153 Occ=0.000000D+00 E= 3.852631D+00
MO Center= -2.1D-01, -1.1D+00, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.513613 6 H s 43 -3.098188 2 C s
102 -2.910665 4 C px 119 -2.422130 4 C dxx
109 2.356756 4 C s 146 -2.001671 7 H s
120 1.714132 4 C dxy 39 1.505209 2 C s
142 -1.384518 6 H px 123 -1.314281 4 C dyz
Vector 154 Occ=0.000000D+00 E= 3.937152D+00
MO Center= -7.3D-01, -9.9D-01, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.872535 2 C s 14 -1.932544 1 C s
39 1.588808 2 C s 105 -1.111882 4 C s
109 -0.924682 4 C s 176 -0.757441 10 H s
10 -0.692243 1 C s 25 -0.687775 1 C dxy
177 -0.660425 10 H s 136 0.634901 6 H s
Vector 155 Occ=0.000000D+00 E= 3.958914D+00
MO Center= -5.5D-01, -7.6D-01, -5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.092600 1 C s 11 -1.476970 1 C px
109 -1.188428 4 C s 146 -1.099167 7 H s
40 -1.087408 2 C px 10 -1.074281 1 C s
105 1.004052 4 C s 7 -0.988678 1 C px
157 -0.885840 8 H s 57 0.847811 2 C dyz
Vector 156 Occ=0.000000D+00 E= 3.995454D+00
MO Center= 3.8D-01, -1.8D+00, 4.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.275978 2 C s 14 1.229184 1 C s
131 -0.710416 5 H pz 39 -0.689808 2 C s
141 -0.692951 6 H pz 134 0.644746 5 H pz
57 0.638495 2 C dyz 144 0.614038 6 H pz
108 -0.571580 4 C pz 130 -0.564565 5 H py
Vector 157 Occ=0.000000D+00 E= 4.029219D+00
MO Center= 8.4D-01, -1.8D+00, -5.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.153681 2 C s 80 -1.674232 3 Cl s
109 -1.471871 4 C s 14 -1.104666 1 C s
46 1.014548 2 C pz 121 -0.861222 4 C dxz
115 0.854728 4 C dxz 141 -0.784881 6 H pz
39 -0.759006 2 C s 144 0.682805 6 H pz
Vector 158 Occ=0.000000D+00 E= 4.049078D+00
MO Center= -1.3D+00, -6.1D-01, -2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.153765 1 C s 39 -1.587886 2 C s
105 1.527622 4 C s 42 -1.200802 2 C pz
64 1.158433 3 Cl s 43 -1.141041 2 C s
35 1.112102 2 C s 176 -0.940433 10 H s
136 -0.832555 6 H s 58 0.827581 2 C dzz
Vector 159 Occ=0.000000D+00 E= 4.058604D+00
MO Center= -7.1D-01, -3.9D-01, -7.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.194495 1 C s 43 -1.539126 2 C s
146 -0.941669 7 H s 39 -0.811752 2 C s
106 -0.805129 4 C px 11 -0.793533 1 C px
54 0.776850 2 C dxy 183 -0.765984 10 H py
41 0.749856 2 C py 6 0.729241 1 C s
Vector 160 Occ=0.000000D+00 E= 4.104519D+00
MO Center= -3.3D-01, -4.0D-01, -7.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.373428 2 C s 43 -2.113441 2 C s
105 -2.107464 4 C s 14 1.696839 1 C s
41 -1.650552 2 C py 176 1.124102 10 H s
35 -1.054671 2 C s 136 0.806827 6 H s
107 -0.795552 4 C py 40 -0.779827 2 C px
Vector 161 Occ=0.000000D+00 E= 4.115186D+00
MO Center= -2.2D-01, -4.7D-01, -8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.220913 6 H s 119 -1.062182 4 C dxx
101 -1.032315 4 C s 40 -0.912972 2 C px
43 -0.911854 2 C s 107 0.891580 4 C py
105 0.875079 4 C s 13 -0.782579 1 C pz
157 0.779193 8 H s 166 -0.770839 9 H s
Vector 162 Occ=0.000000D+00 E= 4.134035D+00
MO Center= -1.4D+00, -8.1D-03, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.113164 4 C s 41 1.070429 2 C py
42 -0.976210 2 C pz 13 0.881587 1 C pz
39 -0.770498 2 C s 151 0.740183 7 H pz
154 -0.727605 7 H pz 28 0.714370 1 C dyz
176 -0.585413 10 H s 26 -0.565110 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.148226D+00
MO Center= -5.8D-01, -4.2D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.553023 2 C s 10 1.462051 1 C s
40 1.224895 2 C px 41 -1.212820 2 C py
14 -1.148617 1 C s 39 -0.914337 2 C s
12 0.774848 1 C py 13 0.671988 1 C pz
163 -0.660061 8 H py 160 0.630019 8 H py
Vector 164 Occ=0.000000D+00 E= 4.213549D+00
MO Center= -6.0D-01, -9.7D-01, -4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.546022 2 C s 10 -1.550722 1 C s
105 -1.535256 4 C s 40 -1.267501 2 C px
12 1.229959 1 C py 107 -1.162928 4 C py
106 0.934676 4 C px 41 -0.869788 2 C py
35 -0.830530 2 C s 43 0.619616 2 C s
Vector 165 Occ=0.000000D+00 E= 4.286329D+00
MO Center= -3.4D-01, -9.0D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.728174 2 C s 105 -3.336615 4 C s
43 3.308524 2 C s 126 1.741209 5 H s
10 -1.636599 1 C s 136 1.509186 6 H s
103 1.341147 4 C py 11 -1.288187 1 C px
80 -1.172713 3 Cl s 177 -1.048508 10 H s
Vector 166 Occ=0.000000D+00 E= 4.317887D+00
MO Center= -1.3D+00, -7.8D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.099694 1 C s 14 2.337014 1 C s
64 -1.706732 3 Cl s 136 1.534714 6 H s
109 -1.497166 4 C s 156 -1.368902 8 H s
119 -1.327154 4 C dxx 43 1.274992 2 C s
166 -1.158353 9 H s 146 -1.085757 7 H s
Vector 167 Occ=0.000000D+00 E= 4.563463D+00
MO Center= -2.4D-01, -6.2D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.160860 3 Cl s 14 3.753593 1 C s
80 -3.019321 3 Cl s 63 2.450845 3 Cl s
43 1.915470 2 C s 93 -1.665834 3 Cl dyy
95 -1.631483 3 Cl dzz 90 -1.591053 3 Cl dxx
62 -1.355061 3 Cl s 105 1.326724 4 C s
Vector 168 Occ=0.000000D+00 E= 4.605144D+00
MO Center= 4.2D-01, 6.9D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.550447 3 Cl s 63 6.480320 3 Cl s
43 -4.164148 2 C s 90 -4.088980 3 Cl dxx
93 -4.030409 3 Cl dyy 95 -4.030980 3 Cl dzz
109 3.683784 4 C s 62 -3.495047 3 Cl s
84 -3.036410 3 Cl dxx 87 -3.048172 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.843554D+00
MO Center= -1.9D-01, -8.3D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.561183 2 C px 7 1.380775 1 C px
43 -1.376152 2 C s 40 1.198391 2 C px
24 0.952198 1 C dxx 80 0.939834 3 Cl s
6 0.933087 1 C s 103 -0.917788 4 C py
44 -0.890825 2 C px 64 -0.886789 3 Cl s
Vector 170 Occ=0.000000D+00 E= 4.952203D+00
MO Center= 1.5D-01, -7.6D-01, -6.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.322777 2 C s 14 -2.373493 1 C s
109 -1.360435 4 C s 103 -1.253637 4 C py
37 -1.221645 2 C py 101 -1.193158 4 C s
119 -1.089016 4 C dxx 56 1.076216 2 C dyy
38 0.980401 2 C pz 177 -0.967920 10 H s
Vector 171 Occ=0.000000D+00 E= 4.992707D+00
MO Center= -1.6D-01, -1.2D+00, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.046272 4 C px 9 0.892240 1 C pz
110 -0.872633 4 C px 137 0.865538 6 H s
139 0.803231 6 H px 156 -0.755427 8 H s
127 -0.678734 5 H s 161 0.606319 8 H pz
20 -0.588662 1 C dxz 114 -0.552634 4 C dxy
Vector 172 Occ=0.000000D+00 E= 5.031196D+00
MO Center= -1.4D+00, -6.9D-01, -6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.239629 9 H s 8 1.113719 1 C py
22 -1.108635 1 C dyz 9 0.974806 1 C pz
126 -0.939816 5 H s 80 0.867946 3 Cl s
64 -0.849115 3 Cl s 19 -0.700917 1 C dxy
55 0.686071 2 C dxz 170 0.640068 9 H py
Vector 173 Occ=0.000000D+00 E= 5.063563D+00
MO Center= -1.2D+00, -3.7D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.672770 2 C s 109 -2.282258 4 C s
146 -1.215779 7 H s 8 1.198946 1 C py
54 1.035893 2 C dxy 9 -0.888642 1 C pz
14 -0.795583 1 C s 102 0.788637 4 C px
150 0.771665 7 H py 55 -0.766401 2 C dxz
Vector 174 Occ=0.000000D+00 E= 8.713986D+00
MO Center= 2.7D-01, -9.7D-01, -3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.943567 2 C s 101 5.307840 4 C s
43 -4.568727 2 C s 35 3.943003 2 C s
105 3.529903 4 C s 14 2.468081 1 C s
116 -2.346843 4 C dyy 113 -2.334387 4 C dxx
118 -2.321217 4 C dzz 50 -2.274753 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.800466D+00
MO Center= -1.0D+00, -4.5D-01, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.775896 1 C s 6 5.648983 1 C s
39 4.219312 2 C s 105 -3.278561 4 C s
18 -2.694351 1 C dxx 35 2.697291 2 C s
21 -2.683670 1 C dyy 23 -2.691517 1 C dzz
43 -2.251732 2 C s 27 -2.158024 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.837309D+00
MO Center= -2.9D-01, -7.8D-01, -3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.221185 2 C s 10 -5.368187 1 C s
105 -5.117713 4 C s 101 -3.855486 4 C s
6 -3.270117 1 C s 35 3.191578 2 C s
113 1.944550 4 C dxx 118 1.940873 4 C dzz
116 1.901664 4 C dyy 52 -1.837483 2 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441406D+01
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022475 3 Cl s 63 4.803783 3 Cl s
61 -3.153943 3 Cl s 84 -2.579742 3 Cl dxx
87 -2.582122 3 Cl dyy 89 -2.581353 3 Cl dzz
90 -2.006408 3 Cl dxx 93 -1.994773 3 Cl dyy
95 -1.997834 3 Cl dzz 80 -1.446288 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613522D+01
MO Center= 5.3D-01, 9.8D-01, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.688121 3 Cl pz 67 2.665117 3 Cl pz
69 -2.145279 3 Cl py 66 -2.126686 3 Cl py
73 -1.915959 3 Cl pz 72 1.525957 3 Cl py
43 1.383991 2 C s 76 1.050063 3 Cl pz
109 -0.957545 4 C s 39 -0.912791 2 C s
Vector 179 Occ=0.000000D+00 E= 2.616411D+01
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.216031 3 Cl px 65 3.189108 3 Cl px
71 -2.293706 3 Cl px 74 1.256955 3 Cl px
69 -1.170901 3 Cl py 66 -1.161154 3 Cl py
72 0.836450 3 Cl py 77 -0.591976 3 Cl px
70 -0.507475 3 Cl pz 67 -0.503306 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.725059D+01
MO Center= 5.3D-01, 9.5D-01, 6.8D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.523279 3 Cl py 69 2.519206 3 Cl py
67 2.182533 3 Cl pz 70 2.178728 3 Cl pz
72 -1.960268 3 Cl py 39 1.867895 2 C s
73 -1.698946 3 Cl pz 75 1.423012 3 Cl py
43 -1.284966 2 C s 65 1.262204 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.464100D+01
MO Center= 4.6D-01, -1.4D+00, -2.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.269974 4 C s 101 5.654463 4 C s
39 5.065969 2 C s 43 -4.160185 2 C s
97 -4.030092 4 C s 14 2.859553 1 C s
116 -2.447146 4 C dyy 118 -2.445817 4 C dzz
113 -2.408515 4 C dxx 96 2.289008 4 C s
Vector 182 Occ=0.000000D+00 E= 3.501610D+01
MO Center= -1.3D+00, -3.4D-01, -5.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.443428 1 C s 6 5.454750 1 C s
39 4.435045 2 C s 2 -4.096001 1 C s
18 -2.509758 1 C dxx 24 -2.514877 1 C dxx
21 -2.475384 1 C dyy 23 -2.484770 1 C dzz
27 -2.413879 1 C dyy 105 -2.424480 4 C s
Vector 183 Occ=0.000000D+00 E= 3.533554D+01
MO Center= -2.1D-01, -5.1D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.125300 2 C s 10 -5.779579 1 C s
105 -5.063362 4 C s 35 3.823588 2 C s
31 -3.731281 2 C s 58 -2.887567 2 C dzz
53 -2.767040 2 C dxx 56 -2.760868 2 C dyy
43 -2.611615 2 C s 109 2.399703 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214164D+02
MO Center= 5.4D-01, 9.8D-01, 7.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978686 3 Cl s 61 -1.764355 3 Cl s
59 -1.555373 3 Cl s 64 1.153795 3 Cl s
63 1.090978 3 Cl s 62 0.778677 3 Cl s
84 -0.619294 3 Cl dxx 87 -0.619762 3 Cl dyy
89 -0.619583 3 Cl dzz 90 -0.455504 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.978 0.978 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.962 0.967 0.992 0.926 0.918 0.984 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.987 0.988 0.985 0.972 0.985 0.932 0.924 0.970 0.903
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 38 37 36 40 40
overlap 0.862 0.878 0.952 0.637 0.668 0.593 0.901 0.736 0.610 0.703
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 50
overlap 0.653 0.884 0.959 0.973 0.980 0.969 0.985 0.987 0.988 0.940
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.940 0.991 0.954 0.955 0.966 0.949 0.976 0.994 0.992 0.985
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 63 64 65 66 67 69 68 70
overlap 0.983 0.723 0.659 0.891 0.985 0.650 0.693 0.855 0.941 0.853
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.878 0.866 0.912 0.920 0.897 0.945 0.982 0.988 0.994 0.990
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.997 0.994 0.992 0.983 0.930 0.915 0.990 0.994 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 0.990 0.998 0.986 0.991 0.989 0.993 0.991 0.989 0.993 0.993
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 0.997 0.997 0.994 0.998 0.980 0.832 0.809 0.939 0.909
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.901 0.976 0.995 0.996 0.996 0.999 0.999 1.000 0.998 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 0.998 0.999 0.999 0.999 0.984 0.973 0.975 0.991 0.964 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.975 0.997 0.993 0.986 0.979 0.969 0.910 0.843 0.790 0.853
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.626 0.802 0.945 0.915 0.888 0.904 0.961 0.950 0.983 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 0.992 0.979 0.977 0.973 0.927 0.924 0.921 0.993 0.993 0.898
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.901 0.999 0.986 0.965 0.967 0.990 0.969 0.979 0.967 0.743
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.721 0.936 0.961 0.955 0.906 0.908 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 1.000 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7562 (Exact = 0.7500)
center of mass
--------------
x = 0.06024527 y = 0.07520951 z = 0.17499027
moments of inertia (a.u.)
------------------
372.626675740529 -44.773858705195 -86.022748015088
-44.773858705195 304.410607655551 -109.398103185735
-86.022748015088 -109.398103185735 476.012505659882
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.328574 0.207984 1.232505 -1.769063
1 0 1 0 -0.614123 2.265284 -0.314822 -2.564585
1 0 0 1 -0.510980 -1.784340 -2.141997 3.415357
2 2 0 0 -23.767508 -75.889727 -74.252750 126.374969
2 1 1 0 -0.431856 -8.989230 -11.555350 20.112724
2 1 0 1 -0.227028 -23.378855 -23.560029 46.711856
2 0 2 0 -24.764665 -93.845700 -83.494944 152.575979
2 0 1 1 -0.919414 -28.524585 -26.155965 53.761135
2 0 0 2 -24.729885 -43.027673 -40.559941 58.857729
Line search:
step= 1.00 grad=-4.9D-04 hess= 1.4D-04 energy= -578.047799 mode=downhill
new step= 1.78 predicted energy= -578.047883
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55829495 -0.30384611 -0.52968725
2 C 6.0000 -0.04184649 -0.29834992 -0.53006931
3 Cl 17.0000 0.53540775 0.96224511 0.71693114
4 C 6.0000 0.55430219 -1.59152860 -0.17342036
5 H 1.0000 -0.02374131 -2.31095592 0.38853363
6 H 1.0000 1.62545638 -1.69294057 -0.18556274
7 H 1.0000 -1.95213953 0.67066059 -0.80626800
8 H 1.0000 -1.93146311 -0.56253368 0.46123775
9 H 1.0000 -1.91034713 -1.04664834 -1.24934142
10 H 1.0000 0.36461205 0.09411818 -1.46098907
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0277905235
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8910987155 -3.1227357414 3.6592240709
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2542.2
Time prior to 1st pass: 2542.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0474192081 -7.34D+02 2.19D-04 5.30D-04 2564.6
1.76D-04 3.79D-04
d= 0,ls=0.0,diis 2 -578.0478152252 -3.96D-04 5.63D-05 1.92D-05 2587.0
5.10D-05 2.82D-05
d= 0,ls=0.0,diis 3 -578.0478579992 -4.28D-05 3.15D-05 2.68D-06 2609.4
2.81D-05 6.22D-06
d= 0,ls=0.0,diis 4 -578.0478664479 -8.45D-06 1.76D-05 1.34D-06 2631.8
1.83D-05 1.93D-06
d= 0,ls=0.0,diis 5 -578.0478686248 -2.18D-06 5.23D-06 7.72D-08 2654.2
4.55D-06 1.28D-07
d= 0,ls=0.0,diis 6 -578.0478687754 -1.51D-07 1.96D-06 3.21D-08 2676.5
1.39D-06 3.06D-08
Total DFT energy = -578.047868775438
One electron energy = -1102.514179714046
Coulomb energy = 415.100239872114
Exchange-Corr. energy = -46.661719456987
Nuclear repulsion energy = 156.027790523481
Numeric. integr. density = 40.999986631642
Total iterative time = 134.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026539D+02
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411435 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061668D+01
MO Center= -4.2D-02, -3.0D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566545 2 C s 31 0.453157 2 C s
39 0.072409 2 C s 43 -0.026345 2 C s
35 0.025020 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056929D+01
MO Center= 5.5D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566441 4 C s 97 0.453589 4 C s
105 0.049711 4 C s 101 0.031334 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054790D+01
MO Center= -1.6D+00, -3.0D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566363 1 C s 2 0.453568 1 C s
10 0.053997 1 C s 6 0.030614 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795540D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615731 3 Cl s 61 0.498402 3 Cl s
60 -0.327517 3 Cl s 59 -0.121973 3 Cl s
64 0.025011 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521668D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.922784 3 Cl py 67 0.772725 3 Cl pz
65 0.291421 3 Cl px 69 0.250173 3 Cl py
70 0.209490 3 Cl pz 68 0.079010 3 Cl px
72 0.034092 3 Cl py 73 0.028810 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514248D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.767907 3 Cl py 65 0.731459 3 Cl px
67 0.640720 3 Cl pz 69 -0.208071 3 Cl py
68 0.198197 3 Cl px 70 0.173610 3 Cl pz
72 -0.027515 3 Cl py 71 0.026438 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.513906D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.956611 3 Cl px 67 -0.725759 3 Cl pz
66 0.305652 3 Cl py 68 0.259200 3 Cl px
70 -0.196645 3 Cl pz 69 0.082820 3 Cl py
71 0.034476 3 Cl px 73 -0.026180 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.646511D-01
MO Center= 1.0D-01, 6.1D-02, 7.6D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.424780 3 Cl s 35 0.311995 2 C s
62 -0.248203 3 Cl s 101 0.167547 4 C s
6 0.149375 1 C s 64 0.137579 3 Cl s
61 -0.129114 3 Cl s 31 -0.108828 2 C s
105 0.091508 4 C s 80 0.086022 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.582292D-01
MO Center= 9.6D-03, 5.6D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.499363 3 Cl s 62 -0.291054 3 Cl s
6 -0.216335 1 C s 101 -0.205993 4 C s
64 0.194805 3 Cl s 35 -0.165402 2 C s
61 -0.151745 3 Cl s 105 -0.100567 4 C s
43 0.097688 2 C s 109 -0.097219 4 C s
Vector 11 Occ=1.000000D+00 E=-7.959836D-01
MO Center= -5.1D-01, -8.4D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341197 4 C s 6 0.333113 1 C s
105 -0.165485 4 C s 10 0.132039 1 C s
2 -0.118294 1 C s 97 0.118870 4 C s
36 -0.097610 2 C px 1 -0.077256 1 C s
96 0.076766 4 C s 135 -0.069934 6 H s
Vector 12 Occ=1.000000D+00 E=-6.746141D-01
MO Center= -7.9D-02, -6.0D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.337152 2 C s 101 -0.205984 4 C s
6 -0.158763 1 C s 63 -0.157827 3 Cl s
176 0.118604 10 H s 175 0.111988 10 H s
105 -0.110769 4 C s 31 -0.102878 2 C s
64 -0.097275 3 Cl s 103 0.096005 4 C py
Vector 13 Occ=1.000000D+00 E=-5.609022D-01
MO Center= -3.8D-02, -7.5D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.193660 4 C px 43 0.175467 2 C s
136 0.154657 6 H s 38 -0.140628 2 C pz
98 0.134507 4 C px 135 0.114000 6 H s
146 0.105753 7 H s 42 -0.105042 2 C pz
7 -0.098418 1 C px 106 0.098392 4 C px
Vector 14 Occ=1.000000D+00 E=-5.250177D-01
MO Center= -5.8D-01, -2.2D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.162313 3 Cl s 75 0.160789 3 Cl py
9 -0.145945 1 C pz 8 -0.144243 1 C py
166 0.144918 9 H s 38 -0.131038 2 C pz
76 0.124399 3 Cl pz 37 -0.109202 2 C py
165 0.109133 9 H s 74 0.108274 3 Cl px
Vector 15 Occ=1.000000D+00 E=-5.146610D-01
MO Center= -2.4D-01, -1.0D+00, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.209341 4 C py 126 -0.175848 5 H s
99 0.142549 4 C py 36 0.135535 2 C px
37 -0.128446 2 C py 125 -0.128292 5 H s
7 -0.111401 1 C px 107 0.109903 4 C py
8 -0.105515 1 C py 156 0.103901 8 H s
Vector 16 Occ=1.000000D+00 E=-4.485580D-01
MO Center= -6.6D-01, -3.9D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.163140 3 Cl pz 156 0.163260 8 H s
43 0.161337 2 C s 9 0.135272 1 C pz
36 0.133220 2 C px 7 -0.126685 1 C px
176 0.124510 10 H s 155 0.120668 8 H s
40 0.118923 2 C px 8 -0.116474 1 C py
Vector 17 Occ=1.000000D+00 E=-4.480799D-01
MO Center= -5.0D-01, -4.1D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.165814 3 Cl py 36 -0.158321 2 C px
7 0.150840 1 C px 102 0.149922 4 C px
146 -0.141096 7 H s 9 0.138529 1 C pz
40 -0.121268 2 C px 136 0.118689 6 H s
106 0.114825 4 C px 13 0.106689 1 C pz
Vector 18 Occ=1.000000D+00 E=-4.399912D-01
MO Center= -6.3D-01, -2.3D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.202310 3 Cl py 8 0.162954 1 C py
166 -0.159117 9 H s 76 0.149777 3 Cl pz
12 0.129540 1 C py 66 -0.130068 3 Cl py
37 -0.123786 2 C py 9 0.121162 1 C pz
146 0.118071 7 H s 165 -0.115468 9 H s
Vector 19 Occ=1.000000D+00 E=-3.658492D-01
MO Center= 4.3D-01, 6.7D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.361381 3 Cl px 75 -0.270573 3 Cl py
76 0.264633 3 Cl pz 77 0.245348 3 Cl px
65 -0.222373 3 Cl px 78 -0.197962 3 Cl py
79 0.171423 3 Cl pz 71 0.168894 3 Cl px
66 0.166330 3 Cl py 67 -0.163377 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.589751D-01
MO Center= 4.1D-01, 7.8D-01, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.377384 3 Cl px 76 -0.330163 3 Cl pz
77 0.260463 3 Cl px 65 -0.232231 3 Cl px
79 -0.232778 3 Cl pz 67 0.202248 3 Cl pz
75 0.182521 3 Cl py 71 0.177146 3 Cl px
73 -0.154002 3 Cl pz 176 -0.136347 10 H s
Vector 21 Occ=1.000000D+00 E=-2.877068D-01
MO Center= 5.1D-01, -1.1D+00, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.365576 4 C pz 104 0.332602 4 C pz
75 0.264415 3 Cl py 100 0.217488 4 C pz
78 0.187556 3 Cl py 107 0.186461 4 C py
80 -0.174218 3 Cl s 103 0.169400 4 C py
43 0.162308 2 C s 66 -0.156968 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.089703D-03
MO Center= -7.5D-01, -1.1D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.896525 1 C s 109 3.537612 4 C s
43 -2.955024 2 C s 178 -1.742575 10 H s
168 -1.509231 9 H s 128 -1.391469 5 H s
44 1.256377 2 C px 46 -1.021539 2 C pz
138 -0.969709 6 H s 148 -0.889447 7 H s
Vector 23 Occ=0.000000D+00 E= 1.331330D-02
MO Center= -4.2D-01, -1.1D+00, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.011290 2 C s 14 -3.793812 1 C s
178 -3.469001 10 H s 128 2.398075 5 H s
109 -1.846819 4 C s 158 1.203964 8 H s
46 -0.867205 2 C pz 45 0.713567 2 C py
15 -0.708740 1 C px 168 0.632362 9 H s
Vector 24 Occ=0.000000D+00 E= 1.596451D-02
MO Center= 2.1D-01, -1.2D+00, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.302505 4 C s 14 3.243897 1 C s
138 3.036367 6 H s 148 -2.016622 7 H s
168 -1.113087 9 H s 128 1.107320 5 H s
110 -1.016089 4 C px 158 -0.954046 8 H s
16 0.598144 1 C py 43 -0.524047 2 C s
Vector 25 Occ=0.000000D+00 E= 3.023597D-02
MO Center= -1.9D+00, -8.0D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.989503 9 H s 158 -2.767809 8 H s
148 -2.224973 7 H s 138 -1.569553 6 H s
128 1.329251 5 H s 43 1.241061 2 C s
17 1.058222 1 C pz 178 1.052666 10 H s
110 1.013348 4 C px 16 0.982787 1 C py
Vector 26 Occ=0.000000D+00 E= 3.894794D-02
MO Center= -3.0D-02, -7.3D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.641464 2 C s 14 -4.529962 1 C s
138 3.923376 6 H s 109 -3.598342 4 C s
128 -3.389879 5 H s 80 -2.984234 3 Cl s
178 -2.955757 10 H s 110 -1.778737 4 C px
168 1.724289 9 H s 111 -1.651158 4 C py
Vector 27 Occ=0.000000D+00 E= 4.780796D-02
MO Center= 1.4D-02, 5.6D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132925 2 C s 109 -7.217737 4 C s
14 -4.062887 1 C s 148 3.206183 7 H s
80 3.181401 3 Cl s 158 -2.860314 8 H s
45 -2.564238 2 C py 178 -1.624661 10 H s
110 1.467100 4 C px 44 -1.452078 2 C px
Vector 28 Occ=0.000000D+00 E= 4.877472D-02
MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.073846 5 H s 148 3.552966 7 H s
138 -3.371013 6 H s 158 -3.065787 8 H s
109 -3.031924 4 C s 43 2.986225 2 C s
110 2.511620 4 C px 168 -2.134652 9 H s
14 1.956805 1 C s 80 -1.957044 3 Cl s
Vector 29 Occ=0.000000D+00 E= 7.232157D-02
MO Center= 1.7D-02, -5.3D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.786284 2 C s 109 -11.316073 4 C s
14 -10.094743 1 C s 178 3.773074 10 H s
15 -3.720778 1 C px 45 -3.590358 2 C py
46 3.488413 2 C pz 168 -3.459312 9 H s
44 -2.894840 2 C px 111 -2.772604 4 C py
Vector 30 Occ=0.000000D+00 E= 8.477851D-02
MO Center= -3.9D-01, -5.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.866430 2 C s 109 -8.366939 4 C s
45 -4.673532 2 C py 14 -3.600619 1 C s
111 -3.035411 4 C py 158 2.637187 8 H s
16 2.261732 1 C py 80 1.686581 3 Cl s
148 -1.510891 7 H s 128 -1.309941 5 H s
Vector 31 Occ=0.000000D+00 E= 9.118136D-02
MO Center= -5.9D-01, -3.2D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.309738 2 C s 14 -11.384335 1 C s
44 -5.175625 2 C px 15 -4.594550 1 C px
80 -2.491430 3 Cl s 109 -2.150833 4 C s
178 1.737082 10 H s 168 -1.373572 9 H s
148 -1.366188 7 H s 46 1.333583 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.058373D-01
MO Center= -9.9D-02, 3.7D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.443193 2 C s 109 -10.950635 4 C s
14 -7.751925 1 C s 45 -4.230074 2 C py
111 -3.409848 4 C py 168 3.360446 9 H s
15 -3.125870 1 C px 158 -2.295133 8 H s
17 2.281779 1 C pz 16 2.266796 1 C py
Vector 33 Occ=0.000000D+00 E= 1.129840D-01
MO Center= 1.4D-01, -1.8D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.326228 2 C s 14 -4.014742 1 C s
128 -3.056425 5 H s 44 -2.907971 2 C px
109 2.747459 4 C s 45 2.504678 2 C py
158 2.226017 8 H s 80 -1.959895 3 Cl s
16 -1.671326 1 C py 111 -1.598080 4 C py
Vector 34 Occ=0.000000D+00 E= 1.255243D-01
MO Center= -4.6D-01, -9.4D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.238606 4 C s 43 -11.559312 2 C s
14 -11.461706 1 C s 44 -7.995844 2 C px
46 -7.725023 2 C pz 45 6.294804 2 C py
80 5.613279 3 Cl s 158 -5.187142 8 H s
111 4.903287 4 C py 17 4.762807 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.278789D-01
MO Center= 7.3D-01, -3.1D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.701025 1 C s 44 6.296050 2 C px
109 -4.963866 4 C s 112 2.725026 4 C pz
81 -2.275131 3 Cl px 15 2.090465 1 C px
111 -2.053303 4 C py 128 -2.033923 5 H s
168 1.671223 9 H s 46 -1.444862 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.303115D-01
MO Center= -7.6D-01, -8.1D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.835020 1 C s 44 8.467839 2 C px
43 -6.933315 2 C s 111 -4.561303 4 C py
128 -4.410230 5 H s 15 3.658343 1 C px
46 -3.238680 2 C pz 109 -3.058966 4 C s
112 2.801292 4 C pz 178 -2.588093 10 H s
Vector 37 Occ=0.000000D+00 E= 1.321237D-01
MO Center= 1.4D-01, 8.7D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.611912 2 C s 80 -11.243900 3 Cl s
46 6.265611 2 C pz 109 -5.719123 4 C s
14 -4.674295 1 C s 45 4.390708 2 C py
83 3.499841 3 Cl pz 15 -2.663216 1 C px
17 -2.673446 1 C pz 111 -2.118218 4 C py
Vector 38 Occ=0.000000D+00 E= 1.366033D-01
MO Center= -5.6D-02, -1.1D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.486257 2 C px 128 -4.144416 5 H s
168 4.075576 9 H s 111 -3.897257 4 C py
109 -3.554148 4 C s 110 -3.426708 4 C px
138 2.717525 6 H s 15 2.129514 1 C px
16 1.962823 1 C py 105 1.849696 4 C s
Vector 39 Occ=0.000000D+00 E= 1.494800D-01
MO Center= -2.8D-01, -7.0D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.411466 1 C s 43 -7.234316 2 C s
178 6.229744 10 H s 46 4.448427 2 C pz
128 -3.833758 5 H s 109 -3.492351 4 C s
111 -3.466767 4 C py 44 3.326204 2 C px
15 2.908621 1 C px 16 -2.356386 1 C py
Vector 40 Occ=0.000000D+00 E= 1.509458D-01
MO Center= -5.8D-02, -6.0D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.656925 2 C s 138 -6.396639 6 H s
148 6.121636 7 H s 14 -6.002725 1 C s
110 5.987587 4 C px 16 -3.729825 1 C py
109 -2.844614 4 C s 111 -2.730985 4 C py
15 2.652938 1 C px 178 -2.351572 10 H s
Vector 41 Occ=0.000000D+00 E= 1.602033D-01
MO Center= 3.2D-01, -7.0D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.332991 4 C s 14 -11.802422 1 C s
43 -8.054728 2 C s 44 -6.677243 2 C px
111 4.323219 4 C py 178 4.099284 10 H s
46 4.049179 2 C pz 15 -3.937824 1 C px
148 -3.402381 7 H s 138 -2.928963 6 H s
Vector 42 Occ=0.000000D+00 E= 1.691956D-01
MO Center= -1.6D-01, -1.1D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.163579 2 C s 14 -20.714136 1 C s
138 8.472921 6 H s 110 -7.397638 4 C px
128 -6.788535 5 H s 109 -6.708088 4 C s
15 -5.107176 1 C px 178 -3.276171 10 H s
158 3.021483 8 H s 111 -2.992410 4 C py
Vector 43 Occ=0.000000D+00 E= 1.838781D-01
MO Center= -9.5D-01, -9.5D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.277027 2 C s 109 -28.037615 4 C s
14 -10.092740 1 C s 110 7.957465 4 C px
45 -6.798437 2 C py 148 6.454794 7 H s
46 5.561049 2 C pz 128 4.889680 5 H s
158 -4.443881 8 H s 111 -4.407172 4 C py
Vector 44 Occ=0.000000D+00 E= 1.907127D-01
MO Center= -1.2D+00, -6.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.596454 2 C s 14 -19.897873 1 C s
80 -12.481708 3 Cl s 109 -9.066790 4 C s
168 6.931393 9 H s 44 -6.070846 2 C px
46 4.518975 2 C pz 15 -4.054179 1 C px
158 -3.850525 8 H s 17 3.578314 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.152606D-01
MO Center= -7.2D-01, -4.0D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.184775 4 C s 43 -11.621353 2 C s
45 5.279790 2 C py 46 -5.134771 2 C pz
178 -3.998332 10 H s 111 3.576453 4 C py
80 3.052759 3 Cl s 14 2.682211 1 C s
147 -2.448751 7 H s 177 -2.008200 10 H s
Vector 46 Occ=0.000000D+00 E= 2.264909D-01
MO Center= -6.0D-01, -8.8D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.285726 2 C s 14 -23.258872 1 C s
109 -16.265411 4 C s 44 -10.321544 2 C px
15 -6.393253 1 C px 45 -4.446949 2 C py
110 4.417897 4 C px 80 4.004943 3 Cl s
178 3.296019 10 H s 127 3.200102 5 H s
Vector 47 Occ=0.000000D+00 E= 2.353254D-01
MO Center= -3.4D-01, -8.9D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.604457 3 Cl s 109 -14.688975 4 C s
45 -8.441245 2 C py 43 -4.906294 2 C s
46 -4.432085 2 C pz 83 -3.581765 3 Cl pz
82 -3.423239 3 Cl py 64 -3.335760 3 Cl s
167 -3.277133 9 H s 111 -2.996461 4 C py
Vector 48 Occ=0.000000D+00 E= 2.479769D-01
MO Center= -7.5D-02, -7.9D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.685907 2 C s 110 5.586809 4 C px
109 -5.460682 4 C s 14 4.661100 1 C s
137 -4.167942 6 H s 138 -3.997327 6 H s
105 3.331192 4 C s 147 3.018707 7 H s
16 -2.778381 1 C py 80 -2.452018 3 Cl s
Vector 49 Occ=0.000000D+00 E= 2.709839D-01
MO Center= 1.4D-01, -6.9D-01, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.441756 2 C s 14 -15.271350 1 C s
80 -7.519497 3 Cl s 109 -7.356678 4 C s
177 -4.623737 10 H s 110 -3.809602 4 C px
15 -3.498130 1 C px 111 -3.183747 4 C py
44 3.163353 2 C px 178 -2.888475 10 H s
Vector 50 Occ=0.000000D+00 E= 2.957532D-01
MO Center= -2.1D-01, -6.0D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.762444 1 C s 109 -8.033199 4 C s
43 -4.849233 2 C s 44 4.783694 2 C px
15 4.676589 1 C px 45 -4.354955 2 C py
39 -4.037288 2 C s 105 3.781607 4 C s
110 3.393530 4 C px 111 -3.105380 4 C py
Vector 51 Occ=0.000000D+00 E= 3.063238D-01
MO Center= -6.3D-01, -3.5D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.703810 2 C s 14 -23.844417 1 C s
109 -13.907496 4 C s 10 -8.863165 1 C s
39 7.958234 2 C s 178 -4.207204 10 H s
105 -3.638260 4 C s 148 3.629099 7 H s
147 3.497991 7 H s 177 -3.148272 10 H s
Vector 52 Occ=0.000000D+00 E= 3.376621D-01
MO Center= -7.9D-01, -3.9D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.348895 2 C s 109 -22.611834 4 C s
80 -17.387513 3 Cl s 14 8.599471 1 C s
46 6.462005 2 C pz 157 -6.013246 8 H s
177 -5.671336 10 H s 111 -5.165707 4 C py
167 -3.987807 9 H s 147 -3.627496 7 H s
Vector 53 Occ=0.000000D+00 E= 4.171089D-01
MO Center= -5.0D-01, -5.5D-01, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.658641 4 C s 10 -5.177086 1 C s
14 -2.933118 1 C s 101 -2.664204 4 C s
167 2.378770 9 H s 6 1.822680 1 C s
44 -1.799817 2 C px 168 1.767780 9 H s
16 1.630064 1 C py 110 1.591567 4 C px
Vector 54 Occ=0.000000D+00 E= 4.214456D-01
MO Center= 6.9D-02, 2.9D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.248399 2 C s 14 -7.361349 1 C s
105 -4.915893 4 C s 10 -4.702676 1 C s
80 -4.130586 3 Cl s 109 -4.135638 4 C s
44 -2.608065 2 C px 39 -2.422202 2 C s
46 2.059671 2 C pz 6 1.942227 1 C s
Vector 55 Occ=0.000000D+00 E= 4.373666D-01
MO Center= -2.7D-01, 3.6D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.369819 4 C s 43 -3.832168 2 C s
39 -3.676474 2 C s 64 3.649865 3 Cl s
46 -3.416126 2 C pz 44 2.897032 2 C px
110 -2.772588 4 C px 80 2.695763 3 Cl s
138 2.393210 6 H s 157 2.336516 8 H s
Vector 56 Occ=0.000000D+00 E= 4.443304D-01
MO Center= -9.2D-02, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -17.735559 4 C s 43 17.087964 2 C s
14 -7.915831 1 C s 10 -5.877655 1 C s
45 -4.688813 2 C py 46 3.044370 2 C pz
111 -3.037322 4 C py 147 2.581229 7 H s
178 2.377523 10 H s 137 2.351812 6 H s
Vector 57 Occ=0.000000D+00 E= 4.552851D-01
MO Center= -2.7D-02, -4.4D-01, 2.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.112077 2 C s 109 -4.043410 4 C s
39 -4.002885 2 C s 128 3.787562 5 H s
10 3.459742 1 C s 110 3.128778 4 C px
105 2.477086 4 C s 127 2.176468 5 H s
138 -2.047785 6 H s 147 -2.010120 7 H s
Vector 58 Occ=0.000000D+00 E= 4.775326D-01
MO Center= -2.1D-01, -1.2D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.857772 2 C s 105 -6.088085 4 C s
39 3.484499 2 C s 10 -2.828450 1 C s
17 2.449180 1 C pz 64 -2.263503 3 Cl s
158 -2.189942 8 H s 101 1.914231 4 C s
128 -1.759688 5 H s 42 1.737533 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.910615D-01
MO Center= -1.1D-01, 6.9D-01, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.392343 1 C s 109 6.305302 4 C s
39 -4.452624 2 C s 43 -3.138118 2 C s
44 -2.660796 2 C px 14 -2.618035 1 C s
6 -1.799188 1 C s 78 -1.665717 3 Cl py
80 1.548538 3 Cl s 45 1.454278 2 C py
Vector 60 Occ=0.000000D+00 E= 5.015361D-01
MO Center= 3.7D-01, 3.2D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.289859 1 C s 109 3.069418 4 C s
39 -2.812636 2 C s 14 -2.446744 1 C s
138 -2.335365 6 H s 110 2.032305 4 C px
77 -1.934319 3 Cl px 137 -1.875954 6 H s
40 1.843883 2 C px 148 1.791381 7 H s
Vector 61 Occ=0.000000D+00 E= 5.082617D-01
MO Center= -2.2D-01, -1.3D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.106504 2 C s 39 -11.165774 2 C s
109 -8.358775 4 C s 46 7.906257 2 C pz
10 7.816362 1 C s 14 -7.482421 1 C s
80 -6.407317 3 Cl s 178 3.653544 10 H s
35 3.143733 2 C s 44 -2.905918 2 C px
Vector 62 Occ=0.000000D+00 E= 5.262413D-01
MO Center= -2.9D-02, -3.8D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.552071 2 C s 14 -10.299204 1 C s
80 -4.509060 3 Cl s 105 -3.202517 4 C s
178 -2.617484 10 H s 109 2.420909 4 C s
15 -2.349352 1 C px 110 -2.319707 4 C px
177 -2.281391 10 H s 10 2.180647 1 C s
Vector 63 Occ=0.000000D+00 E= 5.280400D-01
MO Center= 5.0D-01, -1.9D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.286948 1 C s 39 -7.227320 2 C s
105 4.885595 4 C s 44 4.364467 2 C px
43 -3.710488 2 C s 80 3.304195 3 Cl s
109 -3.125659 4 C s 111 -2.341193 4 C py
45 -2.101668 2 C py 64 -1.960505 3 Cl s
Vector 64 Occ=0.000000D+00 E= 5.411069D-01
MO Center= 3.0D-01, -1.1D+00, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.390621 4 C s 109 -6.296726 4 C s
138 3.074624 6 H s 101 -2.441318 4 C s
110 -1.939100 4 C px 43 1.795174 2 C s
45 -1.750077 2 C py 80 1.569724 3 Cl s
10 1.546365 1 C s 122 -1.530457 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.536665D-01
MO Center= -3.3D-01, -3.9D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.005782 2 C s 10 -5.949601 1 C s
14 3.153309 1 C s 177 -3.057303 10 H s
43 2.600619 2 C s 35 -2.486863 2 C s
158 -2.232939 8 H s 80 -2.050336 3 Cl s
12 1.944133 1 C py 16 -1.912809 1 C py
Vector 66 Occ=0.000000D+00 E= 5.740938D-01
MO Center= -7.8D-02, -8.2D-01, -4.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.358301 4 C s 14 7.095533 1 C s
10 6.346222 1 C s 80 -6.183058 3 Cl s
39 -4.843318 2 C s 64 4.774460 3 Cl s
43 -3.329360 2 C s 127 -3.295748 5 H s
15 2.664718 1 C px 109 2.483007 4 C s
Vector 67 Occ=0.000000D+00 E= 5.774397D-01
MO Center= -7.5D-01, -8.5D-01, -7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.542058 2 C s 14 -10.550683 1 C s
39 -6.609198 2 C s 10 -5.528948 1 C s
109 -5.525068 4 C s 167 3.507725 9 H s
44 -3.023849 2 C px 15 -2.401491 1 C px
6 2.052112 1 C s 13 2.000317 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.843640D-01
MO Center= 1.8D-01, -1.1D+00, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.138031 2 C s 105 -5.373672 4 C s
39 4.400220 2 C s 80 -3.133813 3 Cl s
109 -2.698431 4 C s 10 2.453270 1 C s
14 -2.306178 1 C s 168 2.169154 9 H s
177 -2.143304 10 H s 128 -2.070585 5 H s
Vector 69 Occ=0.000000D+00 E= 5.902350D-01
MO Center= -1.4D+00, 2.5D-01, -6.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.320461 1 C s 43 -3.711231 2 C s
39 -3.451452 2 C s 147 -3.406842 7 H s
148 2.718673 7 H s 12 2.670037 1 C py
14 2.500689 1 C s 11 -2.330390 1 C px
6 -2.248770 1 C s 15 1.915827 1 C px
Vector 70 Occ=0.000000D+00 E= 6.104251D-01
MO Center= -1.2D+00, -7.0D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.211890 2 C s 14 4.267523 1 C s
157 -3.866862 8 H s 105 -3.678439 4 C s
13 2.943681 1 C pz 10 2.811462 1 C s
158 2.817819 8 H s 43 -2.798664 2 C s
80 -2.489463 3 Cl s 15 2.143644 1 C px
Vector 71 Occ=0.000000D+00 E= 6.115434D-01
MO Center= -6.1D-01, -2.4D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.199885 2 C s 109 -4.933656 4 C s
39 -4.708223 2 C s 14 -4.502112 1 C s
44 -2.980296 2 C px 80 2.826724 3 Cl s
105 -2.778783 4 C s 110 2.427627 4 C px
177 2.261852 10 H s 167 -2.178005 9 H s
Vector 72 Occ=0.000000D+00 E= 6.201728D-01
MO Center= 2.9D-01, -7.8D-01, -2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.113204 1 C s 10 4.420718 1 C s
39 -3.906158 2 C s 137 -3.267067 6 H s
106 2.892562 4 C px 109 -2.310908 4 C s
167 -2.241358 9 H s 105 2.151983 4 C s
6 -1.553134 1 C s 157 -1.466726 8 H s
Vector 73 Occ=0.000000D+00 E= 6.264969D-01
MO Center= -2.6D-01, -1.1D-01, -5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.860286 2 C s 39 14.057036 2 C s
109 -12.522990 4 C s 14 -10.924132 1 C s
10 -8.953069 1 C s 64 -5.419799 3 Cl s
177 -5.215166 10 H s 105 -3.785894 4 C s
11 -3.538716 1 C px 80 -3.052662 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.560079D-01
MO Center= -2.7D-03, -1.1D+00, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.426274 1 C s 43 -8.449192 2 C s
10 4.337859 1 C s 80 3.799022 3 Cl s
64 -3.207743 3 Cl s 127 -3.024639 5 H s
44 2.906753 2 C px 137 2.618292 6 H s
110 -2.296139 4 C px 167 -2.142566 9 H s
Vector 75 Occ=0.000000D+00 E= 6.718037D-01
MO Center= -7.3D-02, -2.1D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.051883 2 C s 109 -11.827241 4 C s
10 10.330869 1 C s 64 -7.158774 3 Cl s
157 -4.225414 8 H s 40 3.937125 2 C px
105 -3.638456 4 C s 177 -3.196068 10 H s
44 -3.115977 2 C px 80 -2.832405 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.897319D-01
MO Center= 4.8D-02, -5.7D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.461849 4 C s 105 9.734144 4 C s
39 -7.823993 2 C s 80 7.464340 3 Cl s
45 -5.006116 2 C py 41 4.340916 2 C py
107 4.193557 4 C py 64 -4.114144 3 Cl s
10 -3.481443 1 C s 110 2.936572 4 C px
Vector 77 Occ=0.000000D+00 E= 7.317832D-01
MO Center= -6.5D-01, -2.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.863433 2 C s 14 12.719135 1 C s
80 -10.195290 3 Cl s 109 -8.204370 4 C s
157 -4.272751 8 H s 46 3.914990 2 C pz
64 3.823721 3 Cl s 39 -3.382739 2 C s
44 3.313688 2 C px 147 -2.920448 7 H s
Vector 78 Occ=0.000000D+00 E= 7.383998D-01
MO Center= -4.6D-01, -4.5D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.164516 2 C s 39 -19.547260 2 C s
14 -13.002249 1 C s 109 -11.833492 4 C s
10 8.310525 1 C s 105 6.312790 4 C s
35 5.361505 2 C s 58 3.244364 2 C dzz
15 -2.838586 1 C px 40 2.713461 2 C px
Vector 79 Occ=0.000000D+00 E= 7.934381D-01
MO Center= -2.0D-01, -2.1D-02, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.289303 2 C s 39 -8.904971 2 C s
14 -8.568219 1 C s 10 5.056388 1 C s
80 -3.284178 3 Cl s 35 2.506283 2 C s
11 2.057582 1 C px 64 2.052755 3 Cl s
15 -2.030962 1 C px 105 1.664762 4 C s
Vector 80 Occ=0.000000D+00 E= 8.103017D-01
MO Center= -9.9D-02, -4.5D-01, -4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.340780 2 C s 39 -5.173580 2 C s
109 -4.309255 4 C s 105 3.717313 4 C s
14 -2.891994 1 C s 106 2.511334 4 C px
40 -2.130618 2 C px 12 -2.101283 1 C py
136 -1.789073 6 H s 107 1.719543 4 C py
Vector 81 Occ=0.000000D+00 E= 8.555663D-01
MO Center= -3.7D-01, -4.6D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.584631 2 C s 14 -4.289783 1 C s
10 4.239006 1 C s 39 -3.150159 2 C s
6 -1.523370 1 C s 105 -1.504798 4 C s
109 -1.295976 4 C s 15 -1.004971 1 C px
101 0.998617 4 C s 11 0.981048 1 C px
Vector 82 Occ=0.000000D+00 E= 8.757884D-01
MO Center= 2.2D-01, 1.8D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.886699 3 Cl s 39 -5.975466 2 C s
43 5.686419 2 C s 80 -3.916756 3 Cl s
105 -3.065626 4 C s 63 -2.941018 3 Cl s
10 2.340167 1 C s 90 -1.857612 3 Cl dxx
35 1.517385 2 C s 78 -1.516647 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.053790D-01
MO Center= -4.7D-01, -7.7D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.323248 2 C s 10 -2.761140 1 C s
109 -2.355213 4 C s 43 2.327337 2 C s
40 -2.008727 2 C px 14 1.651296 1 C s
106 1.632917 4 C px 44 1.466424 2 C px
64 -1.414828 3 Cl s 41 1.389362 2 C py
Vector 84 Occ=0.000000D+00 E= 9.494246D-01
MO Center= -4.3D-01, -9.4D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.108370 1 C s 43 -5.757637 2 C s
109 4.229953 4 C s 39 -3.612082 2 C s
40 2.617894 2 C px 106 -1.705069 4 C px
11 1.682676 1 C px 6 -1.549915 1 C s
80 1.364493 3 Cl s 136 1.369535 6 H s
Vector 85 Occ=0.000000D+00 E= 9.855543D-01
MO Center= 6.3D-02, -9.8D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.525474 2 C s 105 -3.429687 4 C s
109 3.156694 4 C s 64 -2.869848 3 Cl s
10 2.273581 1 C s 43 -2.277170 2 C s
40 1.731221 2 C px 11 1.122906 1 C px
35 -1.104063 2 C s 146 1.106489 7 H s
Vector 86 Occ=0.000000D+00 E= 1.015679D+00
MO Center= -2.5D-01, -5.0D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.927919 2 C s 42 4.808867 2 C pz
105 -4.738960 4 C s 64 -3.165670 3 Cl s
106 2.944902 4 C px 41 -2.897972 2 C py
40 -2.616756 2 C px 176 2.428753 10 H s
177 2.043899 10 H s 43 -1.712637 2 C s
Vector 87 Occ=0.000000D+00 E= 1.026761D+00
MO Center= -1.8D-01, -1.1D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.636471 2 C s 10 -3.650920 1 C s
105 -3.380293 4 C s 43 -3.356993 2 C s
64 2.913885 3 Cl s 41 -2.269526 2 C py
107 -1.963417 4 C py 14 1.866095 1 C s
110 -1.360559 4 C px 46 -1.346999 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.062909D+00
MO Center= -2.4D-01, -5.4D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.326004 2 C s 64 -5.872018 3 Cl s
43 -2.854323 2 C s 63 1.900393 3 Cl s
14 1.890760 1 C s 35 -1.859829 2 C s
46 -1.763830 2 C pz 109 1.721759 4 C s
80 1.579519 3 Cl s 28 1.466758 1 C dyz
Vector 89 Occ=0.000000D+00 E= 1.088139D+00
MO Center= -5.9D-01, -5.9D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.974406 2 C s 105 -4.273708 4 C s
14 -3.428208 1 C s 109 -2.123574 4 C s
46 1.520954 2 C pz 80 -1.407517 3 Cl s
41 -1.265889 2 C py 110 -1.203742 4 C px
107 -1.180467 4 C py 12 -1.133491 1 C py
Vector 90 Occ=0.000000D+00 E= 1.105439D+00
MO Center= -5.2D-01, -8.0D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.027125 4 C s 43 -2.482882 2 C s
39 2.407926 2 C s 64 -2.214823 3 Cl s
40 1.877512 2 C px 12 1.835098 1 C py
146 -1.710555 7 H s 41 -1.646031 2 C py
45 1.409161 2 C py 10 1.393631 1 C s
Vector 91 Occ=0.000000D+00 E= 1.155404D+00
MO Center= -7.2D-01, -5.0D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.229190 2 C pz 13 4.096893 1 C pz
10 2.334133 1 C s 105 1.913482 4 C s
39 -1.726934 2 C s 176 -1.519039 10 H s
123 1.433914 4 C dyz 17 -1.370623 1 C pz
108 1.356979 4 C pz 46 1.325645 2 C pz
Vector 92 Occ=0.000000D+00 E= 1.180159D+00
MO Center= -8.5D-01, -3.8D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.017223 2 C s 39 7.620698 2 C s
14 -5.740606 1 C s 105 -5.465207 4 C s
10 -5.168158 1 C s 64 -4.037373 3 Cl s
109 -3.593589 4 C s 80 -2.550438 3 Cl s
44 -2.508030 2 C px 27 2.490862 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197526D+00
MO Center= -2.9D-01, -5.3D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.603763 2 C s 41 -4.106043 2 C py
101 -2.767364 4 C s 43 -2.558415 2 C s
12 2.434440 1 C py 42 2.115485 2 C pz
10 -2.008528 1 C s 119 -1.861501 4 C dxx
122 -1.843549 4 C dyy 64 -1.681111 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.221145D+00
MO Center= -4.2D-01, -8.3D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.646625 2 C s 64 -3.291729 3 Cl s
10 -2.835021 1 C s 109 -2.655187 4 C s
41 2.631516 2 C py 105 -2.051940 4 C s
119 1.816462 4 C dxx 45 -1.681779 2 C py
101 1.603779 4 C s 39 1.581887 2 C s
Vector 95 Occ=0.000000D+00 E= 1.236934D+00
MO Center= -5.0D-01, -6.9D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.002197 4 C s 43 -4.703038 2 C s
101 -3.916014 4 C s 10 -3.665108 1 C s
119 -2.907228 4 C dxx 124 -2.532761 4 C dzz
46 -2.502722 2 C pz 109 2.130712 4 C s
6 1.871523 1 C s 122 -1.852321 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.276706D+00
MO Center= -3.4D-01, -9.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.499049 2 C s 105 -9.798674 4 C s
39 8.943263 2 C s 14 -6.140577 1 C s
10 -5.270928 1 C s 107 -4.151904 4 C py
41 -2.605458 2 C py 11 -2.398279 1 C px
106 2.397591 4 C px 80 -2.175636 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.288255D+00
MO Center= -4.7D-01, -8.1D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.581835 1 C s 105 -6.379346 4 C s
109 5.788256 4 C s 39 3.907601 2 C s
43 -3.787219 2 C s 11 3.095980 1 C px
6 -3.001560 1 C s 29 -2.986454 1 C dzz
40 2.722164 2 C px 35 -2.130089 2 C s
Vector 98 Occ=0.000000D+00 E= 1.314148D+00
MO Center= -9.2D-02, -8.3D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.682207 2 C s 10 -4.209694 1 C s
40 -3.700099 2 C px 109 -3.546692 4 C s
11 -2.479528 1 C px 39 -2.468750 2 C s
105 2.430789 4 C s 107 1.851188 4 C py
14 -1.806801 1 C s 127 1.796967 5 H s
Vector 99 Occ=0.000000D+00 E= 1.333173D+00
MO Center= -9.2D-01, -4.3D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.474704 4 C s 64 -2.957474 3 Cl s
41 2.648093 2 C py 40 -2.627836 2 C px
10 -2.486638 1 C s 109 -2.460723 4 C s
107 2.204087 4 C py 44 1.996426 2 C px
39 1.807158 2 C s 80 1.701221 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.344366D+00
MO Center= -6.2D-01, -6.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.154319 2 C s 39 -5.708438 2 C s
109 -5.592178 4 C s 14 -4.601872 1 C s
40 2.699840 2 C px 58 2.427660 2 C dzz
35 2.363221 2 C s 6 2.087826 1 C s
41 2.022086 2 C py 44 -1.967375 2 C px
Vector 101 Occ=0.000000D+00 E= 1.377943D+00
MO Center= -9.4D-01, -4.3D-01, -6.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.474550 2 C s 14 3.343002 1 C s
10 -2.996788 1 C s 119 2.512530 4 C dxx
136 -2.493300 6 H s 24 2.439719 1 C dxx
6 2.229750 1 C s 11 2.093137 1 C px
27 2.059591 1 C dyy 101 1.782241 4 C s
Vector 102 Occ=0.000000D+00 E= 1.391744D+00
MO Center= -3.2D-01, -5.0D-01, -5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.875429 2 C s 25 1.448463 1 C dxy
57 -1.439773 2 C dyz 80 -1.415590 3 Cl s
10 1.211735 1 C s 58 -1.202562 2 C dzz
6 -1.186143 1 C s 24 -1.108346 1 C dxx
64 -1.053965 3 Cl s 53 1.043950 2 C dxx
Vector 103 Occ=0.000000D+00 E= 1.416593D+00
MO Center= -4.6D-01, -6.6D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.145431 2 C s 10 -4.558803 1 C s
80 -3.083589 3 Cl s 146 -2.891762 7 H s
101 2.729833 4 C s 6 2.695742 1 C s
119 2.608192 4 C dxx 27 2.533071 1 C dyy
105 -2.320555 4 C s 177 -2.282940 10 H s
Vector 104 Occ=0.000000D+00 E= 1.452243D+00
MO Center= -1.2D-01, -8.7D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.690433 2 C s 40 3.872963 2 C px
6 3.771777 1 C s 29 3.275631 1 C dzz
10 -3.236514 1 C s 24 3.050630 1 C dxx
14 -2.979097 1 C s 44 -2.349324 2 C px
39 -2.098370 2 C s 56 1.965090 2 C dyy
Vector 105 Occ=0.000000D+00 E= 1.476902D+00
MO Center= -7.5D-01, -1.7D-01, -9.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.942643 2 C s 109 -6.931615 4 C s
39 4.647223 2 C s 14 -3.838483 1 C s
80 -3.484012 3 Cl s 177 -3.434519 10 H s
28 -2.268044 1 C dyz 10 -2.171155 1 C s
156 -1.913312 8 H s 166 1.705715 9 H s
Vector 106 Occ=0.000000D+00 E= 1.491486D+00
MO Center= -4.1D-01, -8.9D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.442137 2 C s 43 -6.249230 2 C s
109 3.834138 4 C s 35 -2.678905 2 C s
12 2.537914 1 C py 56 -2.526023 2 C dyy
105 -2.314197 4 C s 126 2.320895 5 H s
146 -2.048596 7 H s 120 -1.984056 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.505730D+00
MO Center= -6.4D-01, -9.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.140256 2 C s 10 6.107310 1 C s
109 -4.045333 4 C s 14 -3.878252 1 C s
156 3.593805 8 H s 29 -2.967157 1 C dzz
6 -2.927523 1 C s 35 2.879008 2 C s
39 -2.875602 2 C s 101 -2.613120 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510322D+00
MO Center= -3.9D-02, -7.2D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.909478 1 C s 39 -4.915774 2 C s
105 -4.851120 4 C s 14 -4.545316 1 C s
109 3.660117 4 C s 166 3.233197 9 H s
6 -2.625358 1 C s 27 -2.403859 1 C dyy
40 2.369210 2 C px 11 2.178785 1 C px
Vector 109 Occ=0.000000D+00 E= 1.529778D+00
MO Center= -4.3D-01, -9.7D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.757301 1 C s 43 8.342797 2 C s
39 -6.715661 2 C s 6 -4.424749 1 C s
35 3.515759 2 C s 29 -3.452867 1 C dzz
14 -3.087215 1 C s 58 3.083153 2 C dzz
105 3.012461 4 C s 156 2.977837 8 H s
Vector 110 Occ=0.000000D+00 E= 1.581688D+00
MO Center= -1.8D-01, -7.7D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.910599 4 C s 14 5.285726 1 C s
109 -4.479254 4 C s 10 3.879638 1 C s
39 -3.635695 2 C s 122 -3.087696 4 C dyy
124 -2.854034 4 C dzz 57 2.740470 2 C dyz
101 -2.241412 4 C s 166 2.242453 9 H s
Vector 111 Occ=0.000000D+00 E= 1.593907D+00
MO Center= -7.3D-01, -4.7D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.504175 2 C s 10 -9.167852 1 C s
43 -8.991333 2 C s 109 5.956271 4 C s
35 -4.343604 2 C s 58 -3.876626 2 C dzz
56 -3.833079 2 C dyy 53 -3.693135 2 C dxx
105 -3.237610 4 C s 157 2.480927 8 H s
Vector 112 Occ=0.000000D+00 E= 1.614698D+00
MO Center= -8.2D-01, -3.2D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.749851 2 C s 105 -5.109141 4 C s
10 4.566933 1 C s 39 4.272987 2 C s
109 -3.167941 4 C s 176 -2.971996 10 H s
55 -2.916883 2 C dxz 80 -2.700096 3 Cl s
26 -2.649700 1 C dxz 177 -2.600705 10 H s
Vector 113 Occ=0.000000D+00 E= 1.637767D+00
MO Center= -9.0D-01, -3.4D-01, -4.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.910406 2 C s 43 -10.646200 2 C s
14 9.850660 1 C s 35 -5.865393 2 C s
105 -5.851653 4 C s 58 -4.878871 2 C dzz
176 4.692653 10 H s 109 3.971809 4 C s
56 -3.496943 2 C dyy 53 -3.303453 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.720665D+00
MO Center= -5.0D-01, -8.7D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.071893 1 C s 6 -5.019916 1 C s
136 -4.543521 6 H s 109 4.334626 4 C s
27 -4.271108 1 C dyy 64 4.214405 3 Cl s
39 -3.987479 2 C s 119 3.952152 4 C dxx
146 3.510037 7 H s 43 -3.348299 2 C s
Vector 115 Occ=0.000000D+00 E= 1.766503D+00
MO Center= -1.1D-01, -5.6D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.071015 1 C s 126 -4.432325 5 H s
101 3.753688 4 C s 80 -3.725538 3 Cl s
64 3.526071 3 Cl s 54 3.065230 2 C dxy
53 -3.028395 2 C dxx 120 2.739495 4 C dxy
122 2.687637 4 C dyy 6 2.660603 1 C s
Vector 116 Occ=0.000000D+00 E= 1.817928D+00
MO Center= 3.6D-01, 5.5D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.167296 3 Cl s 39 -6.390970 2 C s
80 -5.708415 3 Cl s 95 -4.662682 3 Cl dzz
90 -4.611712 3 Cl dxx 93 -4.631533 3 Cl dyy
35 2.988305 2 C s 53 2.666543 2 C dxx
109 2.510611 4 C s 58 2.323201 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.349862D+00
MO Center= 4.1D-01, 7.8D-01, 6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.887188 4 C s 14 1.766126 1 C s
74 1.696785 3 Cl px 71 -1.530423 3 Cl px
75 -1.168346 3 Cl py 72 1.045264 3 Cl py
77 -1.009705 3 Cl px 44 0.831087 2 C px
39 0.757146 2 C s 78 0.742901 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.370132D+00
MO Center= 5.0D-01, 9.4D-01, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.105074 2 C s 39 -2.726914 2 C s
76 1.632227 3 Cl pz 73 -1.467119 3 Cl pz
80 -1.209794 3 Cl s 109 -1.160081 4 C s
105 1.128905 4 C s 10 1.114826 1 C s
75 -1.054553 3 Cl py 74 -0.995005 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.451097D+00
MO Center= 4.2D-01, 7.7D-01, 5.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.306313 2 C s 39 2.857537 2 C s
14 -2.597346 1 C s 10 -2.042326 1 C s
105 -1.630688 4 C s 109 -1.152804 4 C s
85 1.030586 3 Cl dxy 46 0.943790 2 C pz
6 0.883212 1 C s 80 -0.808986 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.472695D+00
MO Center= 4.8D-01, 8.6D-01, 5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.063358 2 C s 105 -2.155411 4 C s
109 -1.734590 4 C s 80 -1.334495 3 Cl s
10 1.301736 1 C s 107 -0.868523 4 C py
46 0.857067 2 C pz 41 -0.813920 2 C py
86 -0.801813 3 Cl dxz 88 0.730115 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.481968D+00
MO Center= 4.5D-01, 7.2D-01, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.623667 3 Cl s 109 -1.546548 4 C s
75 1.462707 3 Cl py 42 1.262405 2 C pz
76 1.225195 3 Cl pz 39 1.150943 2 C s
45 -1.112294 2 C py 72 -1.094538 3 Cl py
73 -0.901080 3 Cl pz 86 -0.859341 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.532797D+00
MO Center= 1.5D-01, 5.8D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.742587 2 C s 10 -1.550301 1 C s
39 1.522161 2 C s 40 -1.478678 2 C px
86 1.104064 3 Cl dxz 156 1.059054 8 H s
126 -1.040358 5 H s 101 1.021542 4 C s
92 -0.886925 3 Cl dxz 136 -0.874043 6 H s
Vector 123 Occ=0.000000D+00 E= 2.578700D+00
MO Center= 4.2D-01, 6.1D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.580788 2 C s 39 3.274406 2 C s
14 2.929635 1 C s 109 1.914335 4 C s
41 -1.139310 2 C py 105 -0.980451 4 C s
136 0.978745 6 H s 46 0.919314 2 C pz
95 0.873043 3 Cl dzz 177 0.850582 10 H s
Vector 124 Occ=0.000000D+00 E= 2.644032D+00
MO Center= -9.3D-01, -1.9D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.698644 2 C s 176 2.621719 10 H s
146 -2.578585 7 H s 39 -2.375291 2 C s
109 -2.373352 4 C s 156 2.050913 8 H s
13 -1.955831 1 C pz 14 -1.845575 1 C s
42 1.684610 2 C pz 166 -1.542754 9 H s
Vector 125 Occ=0.000000D+00 E= 2.730082D+00
MO Center= 3.4D-01, 3.3D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.439643 3 Cl s 43 -3.947840 2 C s
39 -2.975664 2 C s 109 2.541866 4 C s
90 -1.756180 3 Cl dxx 126 1.708518 5 H s
63 -1.623431 3 Cl s 41 -1.538217 2 C py
94 1.511759 3 Cl dyz 88 -1.261778 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.739337D+00
MO Center= -2.1D-01, -8.8D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.199857 4 C s 136 2.908056 6 H s
166 -2.536870 9 H s 126 2.208131 5 H s
101 -1.693673 4 C s 64 1.413974 3 Cl s
119 -1.321211 4 C dxx 80 -1.243597 3 Cl s
142 -1.141923 6 H px 12 -1.116796 1 C py
Vector 127 Occ=0.000000D+00 E= 2.770195D+00
MO Center= 7.1D-02, -1.2D+00, -1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.741670 5 H s 64 -2.020509 3 Cl s
166 1.840984 9 H s 106 1.578491 4 C px
136 -1.439604 6 H s 128 -1.370209 5 H s
14 1.252585 1 C s 110 -1.254331 4 C px
39 1.154873 2 C s 44 1.104806 2 C px
Vector 128 Occ=0.000000D+00 E= 2.850032D+00
MO Center= -2.1D-01, -4.2D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.266479 6 H s 146 -3.057708 7 H s
12 1.868515 1 C py 106 -1.743861 4 C px
43 1.696593 2 C s 101 -1.397995 4 C s
110 1.403111 4 C px 14 -1.259330 1 C s
39 -1.260761 2 C s 138 -1.102412 6 H s
Vector 129 Occ=0.000000D+00 E= 2.872155D+00
MO Center= 1.0D-01, -1.1D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.352292 1 C s 14 -1.579776 1 C s
176 -1.277303 10 H s 104 -1.221831 4 C pz
126 1.173828 5 H s 110 -1.121460 4 C px
166 -1.060232 9 H s 109 1.039319 4 C s
156 -1.019954 8 H s 138 0.979802 6 H s
Vector 130 Occ=0.000000D+00 E= 2.930066D+00
MO Center= -1.3D-01, -2.5D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.021390 10 H s 156 -2.287091 8 H s
35 -1.721719 2 C s 126 -1.714658 5 H s
42 1.670240 2 C pz 41 -1.598179 2 C py
43 1.558978 2 C s 184 1.524249 10 H pz
178 -1.350079 10 H s 175 -1.338994 10 H s
Vector 131 Occ=0.000000D+00 E= 2.980109D+00
MO Center= -6.1D-01, -8.8D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.574373 2 C s 14 6.317124 1 C s
166 3.239366 9 H s 156 2.555715 8 H s
109 2.445432 4 C s 10 -2.291565 1 C s
6 -1.922825 1 C s 101 -1.886529 4 C s
126 1.878522 5 H s 136 1.755251 6 H s
Vector 132 Occ=0.000000D+00 E= 3.029606D+00
MO Center= -3.5D-01, -7.4D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.489864 1 C s 156 -2.242059 8 H s
126 2.058571 5 H s 105 -1.287742 4 C s
122 -1.189846 4 C dyy 123 1.039238 4 C dyz
101 -0.915913 4 C s 36 0.908901 2 C px
106 0.880348 4 C px 166 -0.866473 9 H s
Vector 133 Occ=0.000000D+00 E= 3.149361D+00
MO Center= -5.5D-01, -5.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.612200 7 H s 105 -1.932135 4 C s
136 1.860165 6 H s 10 -1.845621 1 C s
109 1.341129 4 C s 12 -1.226573 1 C py
43 -1.143156 2 C s 126 0.759597 5 H s
25 0.715532 1 C dxy 8 -0.693247 1 C py
Vector 134 Occ=0.000000D+00 E= 3.207385D+00
MO Center= -1.2D+00, -5.1D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.264398 2 C s 166 -2.220419 9 H s
156 1.448209 8 H s 176 1.414594 10 H s
13 -1.307758 1 C pz 28 1.235280 1 C dyz
42 1.099906 2 C pz 26 1.066870 1 C dxz
109 -0.962243 4 C s 17 0.915146 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.235398D+00
MO Center= -7.3D-01, -4.5D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.747164 4 C s 156 -1.653591 8 H s
43 -1.595240 2 C s 14 1.464389 1 C s
146 1.106343 7 H s 39 0.885763 2 C s
176 0.885849 10 H s 10 0.860944 1 C s
41 -0.792562 2 C py 58 -0.793318 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.264955D+00
MO Center= 2.8D-01, -1.5D+00, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.628396 5 H s 43 2.218250 2 C s
105 -1.443986 4 C s 120 -1.448189 4 C dxy
121 1.403880 4 C dxz 64 -1.230576 3 Cl s
123 1.063982 4 C dyz 166 0.962573 9 H s
115 -0.942015 4 C dxz 80 -0.849929 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.302183D+00
MO Center= 3.0D-01, -1.3D+00, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.707622 1 C s 39 -2.379124 2 C s
109 2.116812 4 C s 43 -1.862613 2 C s
176 -1.663964 10 H s 42 -1.626208 2 C pz
136 1.529400 6 H s 40 1.519157 2 C px
106 -1.463316 4 C px 64 1.370889 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.350295D+00
MO Center= 8.1D-02, -8.5D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.619510 2 C s 109 -2.025659 4 C s
10 -1.723321 1 C s 35 1.396673 2 C s
40 -1.343423 2 C px 126 1.349823 5 H s
42 -1.342189 2 C pz 101 -1.337077 4 C s
41 -1.308869 2 C py 80 -1.278162 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.413857D+00
MO Center= -6.7D-02, -1.1D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.483512 4 C s 10 -2.615637 1 C s
39 -2.315203 2 C s 109 -2.089167 4 C s
43 1.830591 2 C s 42 -1.202693 2 C pz
137 1.156932 6 H s 35 1.122886 2 C s
11 -0.995427 1 C px 120 -0.961534 4 C dxy
Vector 140 Occ=0.000000D+00 E= 3.423781D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.340845 1 C s 6 -2.846053 1 C s
39 -2.816159 2 C s 146 2.405378 7 H s
11 2.205226 1 C px 105 -2.065538 4 C s
27 -2.034225 1 C dyy 29 -1.973708 1 C dzz
43 -1.913308 2 C s 109 1.773171 4 C s
Vector 141 Occ=0.000000D+00 E= 3.436754D+00
MO Center= -3.2D-02, -7.2D-01, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.941365 2 C s 105 -2.300572 4 C s
39 1.885284 2 C s 53 1.397908 2 C dxx
109 -1.389245 4 C s 6 -1.133484 1 C s
24 -1.113660 1 C dxx 156 1.114689 8 H s
11 -1.103186 1 C px 41 -1.033794 2 C py
Vector 142 Occ=0.000000D+00 E= 3.484579D+00
MO Center= -3.7D-01, -5.6D-01, -4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.583916 2 C s 136 -2.482118 6 H s
101 2.350356 4 C s 119 1.841853 4 C dxx
57 1.586706 2 C dyz 126 -1.405770 5 H s
41 1.391538 2 C py 25 -1.167812 1 C dxy
142 1.092051 6 H px 105 -1.049606 4 C s
Vector 143 Occ=0.000000D+00 E= 3.519698D+00
MO Center= -7.2D-01, -5.1D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.443320 2 C s 10 -3.075439 1 C s
40 -2.201736 2 C px 43 -2.201005 2 C s
105 -1.946009 4 C s 11 -1.851078 1 C px
41 -1.420351 2 C py 42 1.391183 2 C pz
176 1.173462 10 H s 26 -1.092624 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.530126D+00
MO Center= -9.1D-01, -3.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.355989 2 C pz 109 2.061974 4 C s
176 2.065173 10 H s 40 2.001605 2 C px
10 1.690647 1 C s 11 1.655815 1 C px
53 -1.465755 2 C dxx 13 -1.437089 1 C pz
26 -1.385673 1 C dxz 43 -1.380300 2 C s
Vector 145 Occ=0.000000D+00 E= 3.561549D+00
MO Center= -6.5D-01, -5.6D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.881629 4 C s 109 -2.473976 4 C s
39 -2.136650 2 C s 41 2.020390 2 C py
107 1.754395 4 C py 176 -1.753660 10 H s
40 -1.705393 2 C px 45 -1.345808 2 C py
156 -1.323522 8 H s 38 -1.285587 2 C pz
Vector 146 Occ=0.000000D+00 E= 3.580595D+00
MO Center= -4.6D-01, -5.4D-01, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.076439 2 C s 105 -2.297840 4 C s
41 -1.719013 2 C py 10 -1.676232 1 C s
55 1.493943 2 C dxz 9 1.431464 1 C pz
57 -1.322426 2 C dyz 106 1.233758 4 C px
14 -1.211972 1 C s 102 1.203751 4 C px
Vector 147 Occ=0.000000D+00 E= 3.633558D+00
MO Center= -9.2D-02, -4.9D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.460993 2 C dxy 55 -2.020079 2 C dxz
105 1.921147 4 C s 43 -1.748813 2 C s
107 1.500798 4 C py 25 1.454396 1 C dxy
48 -1.161765 2 C dxy 26 -1.140571 1 C dxz
156 -1.075124 8 H s 39 -0.990125 2 C s
Vector 148 Occ=0.000000D+00 E= 3.655113D+00
MO Center= -4.0D-01, -4.4D-01, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.868968 10 H s 6 2.807836 1 C s
166 -2.618492 9 H s 43 2.037953 2 C s
156 -1.976305 8 H s 35 1.934725 2 C s
105 -1.826596 4 C s 29 1.764109 1 C dzz
40 1.761660 2 C px 146 -1.746125 7 H s
Vector 149 Occ=0.000000D+00 E= 3.686225D+00
MO Center= -1.1D+00, -3.5D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.491700 8 H s 9 -2.946511 1 C pz
43 -2.819861 2 C s 13 -2.344189 1 C pz
166 -2.276998 9 H s 28 1.955905 1 C dyz
57 -1.640303 2 C dyz 27 1.343863 1 C dyy
164 -1.309844 8 H pz 146 -1.302205 7 H s
Vector 150 Occ=0.000000D+00 E= 3.706263D+00
MO Center= -7.9D-01, -4.6D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.188994 2 C s 146 2.681494 7 H s
126 -2.660338 5 H s 166 -2.672071 9 H s
8 -2.641662 1 C py 109 -2.037730 4 C s
12 -1.878970 1 C py 25 1.593817 1 C dxy
28 1.400744 1 C dyz 55 1.324561 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.749299D+00
MO Center= -3.4D-01, -5.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.868500 2 C s 14 -3.945221 1 C s
109 -3.492778 4 C s 176 -3.063553 10 H s
101 2.807148 4 C s 58 2.381037 2 C dzz
136 -2.305548 6 H s 119 2.201140 4 C dxx
146 -2.132054 7 H s 126 -2.054542 5 H s
Vector 152 Occ=0.000000D+00 E= 3.816852D+00
MO Center= -1.6D+00, -5.7D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.279390 2 C s 102 1.001853 4 C px
109 -0.944878 4 C s 39 -0.906835 2 C s
14 -0.821970 1 C s 136 -0.799039 6 H s
126 0.742264 5 H s 160 -0.633752 8 H py
151 0.621748 7 H pz 35 0.615449 2 C s
Vector 153 Occ=0.000000D+00 E= 3.840046D+00
MO Center= -2.6D-01, -1.1D+00, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.328541 6 H s 102 -2.828921 4 C px
43 -2.382424 2 C s 119 -2.244089 4 C dxx
146 -2.188083 7 H s 109 2.120540 4 C s
120 1.879589 4 C dxy 39 1.675059 2 C s
126 -1.440530 5 H s 123 -1.409868 4 C dyz
Vector 154 Occ=0.000000D+00 E= 3.923309D+00
MO Center= -4.8D-01, -1.1D+00, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886248 2 C s 14 -1.421834 1 C s
39 1.428926 2 C s 109 -1.118398 4 C s
10 -0.885559 1 C s 105 -0.768334 4 C s
176 -0.687003 10 H s 25 -0.679316 1 C dxy
177 -0.567534 10 H s 106 0.522714 4 C px
Vector 155 Occ=0.000000D+00 E= 3.956904D+00
MO Center= -1.9D-01, -9.4D-01, -4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.255907 1 C s 43 -1.429198 2 C s
11 -1.231164 1 C px 105 1.227459 4 C s
146 -0.937374 7 H s 7 -0.808091 1 C px
40 -0.807307 2 C px 10 -0.802710 1 C s
15 0.785541 1 C px 157 -0.765270 8 H s
Vector 156 Occ=0.000000D+00 E= 3.967060D+00
MO Center= 1.8D-01, -2.0D+00, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.992403 2 C s 14 -1.623590 1 C s
80 -1.074522 3 Cl s 131 0.833953 5 H pz
134 -0.748349 5 H pz 130 0.697708 5 H py
108 0.588139 4 C pz 46 0.566850 2 C pz
57 -0.551975 2 C dyz 133 -0.518640 5 H py
Vector 157 Occ=0.000000D+00 E= 3.980401D+00
MO Center= 6.2D-01, -1.4D+00, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.865067 2 C s 109 -1.650713 4 C s
80 -1.432788 3 Cl s 39 -1.136220 2 C s
46 1.121823 2 C pz 110 0.962381 4 C px
141 -0.894782 6 H pz 121 -0.878853 4 C dxz
11 -0.827563 1 C px 144 0.789390 6 H pz
Vector 158 Occ=0.000000D+00 E= 4.043871D+00
MO Center= -1.3D+00, -5.1D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.802531 1 C s 39 -1.429702 2 C s
105 1.325214 4 C s 42 -1.289294 2 C pz
43 -1.109792 2 C s 64 1.108798 3 Cl s
136 -1.076547 6 H s 35 1.034634 2 C s
176 -1.014583 10 H s 58 0.817519 2 C dzz
Vector 159 Occ=0.000000D+00 E= 4.056130D+00
MO Center= -8.7D-01, -3.5D-01, -6.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.734622 1 C s 43 -1.476784 2 C s
39 -1.140636 2 C s 11 -1.082837 1 C px
146 -1.029087 7 H s 105 0.861965 4 C s
147 -0.855283 7 H s 6 0.849054 1 C s
106 -0.844940 4 C px 41 0.803969 2 C py
Vector 160 Occ=0.000000D+00 E= 4.095101D+00
MO Center= -2.3D-01, -6.1D-01, -6.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.725554 2 C s 105 -2.298102 4 C s
43 -1.747964 2 C s 14 1.725836 1 C s
41 -1.424908 2 C py 176 1.122832 10 H s
35 -1.072005 2 C s 107 -1.056471 4 C py
40 -0.802446 2 C px 122 0.764399 4 C dyy
Vector 161 Occ=0.000000D+00 E= 4.104570D+00
MO Center= -2.6D-01, -4.4D-01, -8.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.297323 2 C s 136 -1.260034 6 H s
119 1.161502 4 C dxx 101 1.019362 4 C s
107 -0.905297 4 C py 166 0.909540 9 H s
40 0.828303 2 C px 41 0.814330 2 C py
105 -0.763003 4 C s 146 0.698810 7 H s
Vector 162 Occ=0.000000D+00 E= 4.133894D+00
MO Center= -1.2D+00, -2.2D-02, -7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.229214 4 C s 41 1.091413 2 C py
42 -1.053932 2 C pz 13 0.756557 1 C pz
39 -0.719602 2 C s 28 0.703841 1 C dyz
151 0.678956 7 H pz 154 -0.668562 7 H pz
176 -0.598408 10 H s 26 -0.544137 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.144878D+00
MO Center= -7.4D-01, -2.4D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.573255 1 C s 43 1.436374 2 C s
40 1.294749 2 C px 41 -1.153621 2 C py
13 0.845920 1 C pz 14 -0.819737 1 C s
12 0.730315 1 C py 39 -0.690056 2 C s
105 -0.679046 4 C s 182 -0.679616 10 H px
Vector 164 Occ=0.000000D+00 E= 4.193967D+00
MO Center= -6.2D-01, -9.8D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.568014 2 C s 10 -1.457065 1 C s
12 1.230579 1 C py 107 -1.181976 4 C py
105 -1.038859 4 C s 136 -1.019474 6 H s
40 -0.965860 2 C px 119 0.884383 4 C dxx
106 0.866512 4 C px 41 -0.808665 2 C py
Vector 165 Occ=0.000000D+00 E= 4.251051D+00
MO Center= -2.7D-01, -9.8D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.914364 2 C s 105 -3.369290 4 C s
43 2.734646 2 C s 126 1.791801 5 H s
136 1.668597 6 H s 10 -1.559902 1 C s
103 1.375635 4 C py 11 -1.120764 1 C px
121 1.083113 4 C dxz 109 -1.046813 4 C s
Vector 166 Occ=0.000000D+00 E= 4.307026D+00
MO Center= -1.4D+00, -6.7D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.924108 1 C s 14 2.048172 1 C s
64 -1.708814 3 Cl s 109 -1.456721 4 C s
156 -1.313674 8 H s 136 1.279892 6 H s
43 1.203053 2 C s 11 1.164058 1 C px
119 -1.164854 4 C dxx 40 -1.067771 2 C px
Vector 167 Occ=0.000000D+00 E= 4.526956D+00
MO Center= -3.2D-01, -8.4D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.491706 2 C s 14 3.438374 1 C s
80 -2.650711 3 Cl s 64 1.470739 3 Cl s
177 -1.280268 10 H s 109 -1.056307 4 C s
105 0.975623 4 C s 157 -0.955010 8 H s
44 0.930677 2 C px 6 0.905973 1 C s
Vector 168 Occ=0.000000D+00 E= 4.601128D+00
MO Center= 5.0D-01, 8.8D-01, 6.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.218121 3 Cl s 63 6.875711 3 Cl s
90 -4.349632 3 Cl dxx 93 -4.318229 3 Cl dyy
95 -4.300561 3 Cl dzz 62 -3.716487 3 Cl s
43 -3.541595 2 C s 109 3.547488 4 C s
84 -3.232145 3 Cl dxx 87 -3.234485 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.803269D+00
MO Center= -2.0D-01, -9.6D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.549914 2 C px 7 1.329270 1 C px
40 1.252305 2 C px 103 -1.250095 4 C py
37 -0.969497 2 C py 64 -0.934142 3 Cl s
6 0.926629 1 C s 24 0.905474 1 C dxx
122 -0.867834 4 C dyy 44 -0.859243 2 C px
Vector 170 Occ=0.000000D+00 E= 4.919511D+00
MO Center= 2.6D-01, -1.3D+00, -3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.862653 2 C s 14 -1.514403 1 C s
103 -0.973921 4 C py 136 0.913772 6 H s
39 -0.880229 2 C s 114 0.872070 4 C dxy
109 -0.863829 4 C s 102 -0.850658 4 C px
176 0.839817 10 H s 127 0.807626 5 H s
Vector 171 Occ=0.000000D+00 E= 4.947570D+00
MO Center= 2.5D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.625673 2 C s 14 -1.620575 1 C s
177 -1.011702 10 H s 109 -0.976009 4 C s
64 0.944352 3 Cl s 102 0.938248 4 C px
80 -0.856691 3 Cl s 56 0.833658 2 C dyy
101 -0.827855 4 C s 119 -0.822833 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.024053D+00
MO Center= -1.6D+00, -6.4D-01, -6.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.304946 1 C pz 166 1.267115 9 H s
22 -1.161258 1 C dyz 43 -1.073911 2 C s
80 0.883512 3 Cl s 8 0.874022 1 C py
55 0.848904 2 C dxz 126 -0.843161 5 H s
64 -0.804485 3 Cl s 156 -0.764603 8 H s
Vector 173 Occ=0.000000D+00 E= 5.053451D+00
MO Center= -1.5D+00, -7.9D-02, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.692216 2 C s 109 -2.400279 4 C s
8 1.351490 1 C py 146 -1.274700 7 H s
54 1.066553 2 C dxy 150 0.877146 7 H py
9 -0.834927 1 C pz 14 -0.824749 1 C s
19 -0.809737 1 C dxy 156 0.757976 8 H s
Vector 174 Occ=0.000000D+00 E= 8.666885D+00
MO Center= 4.4D-01, -1.3D+00, -2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.325690 4 C s 105 5.217496 4 C s
39 4.446921 2 C s 43 -4.011159 2 C s
113 -2.894090 4 C dxx 116 -2.895635 4 C dyy
118 -2.881573 4 C dzz 35 2.516934 2 C s
14 2.374702 1 C s 119 -2.127913 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.787226D+00
MO Center= -4.9D-01, -4.3D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.453576 2 C s 35 4.365721 2 C s
6 4.216525 1 C s 105 -3.753289 4 C s
43 -3.294428 2 C s 10 3.271016 1 C s
47 -2.449841 2 C dxx 52 -2.417804 2 C dzz
50 -2.383344 2 C dyy 53 -2.330069 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.821647D+00
MO Center= -9.9D-01, -4.2D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.215049 1 C s 39 -5.477692 2 C s
6 4.983425 1 C s 105 2.901334 4 C s
35 -2.713623 2 C s 21 -2.621327 1 C dyy
23 -2.622104 1 C dzz 18 -2.554680 1 C dxx
27 -2.309590 1 C dyy 29 -2.312973 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441327D+01
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.017819 3 Cl s 63 4.806097 3 Cl s
61 -3.154002 3 Cl s 84 -2.580142 3 Cl dxx
87 -2.582064 3 Cl dyy 89 -2.581683 3 Cl dzz
90 -2.006394 3 Cl dxx 93 -1.995358 3 Cl dyy
95 -1.997018 3 Cl dzz 109 1.455954 4 C s
Vector 178 Occ=0.000000D+00 E= 2.613356D+01
MO Center= 5.3D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.550918 3 Cl pz 67 2.529059 3 Cl pz
69 -2.330286 3 Cl py 66 -2.310208 3 Cl py
73 -1.817834 3 Cl pz 72 1.658432 3 Cl py
43 1.423094 2 C s 109 -1.020965 4 C s
76 0.994797 3 Cl pz 75 -0.905474 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615954D+01
MO Center= 5.4D-01, 9.6D-01, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.226624 3 Cl px 65 3.199549 3 Cl px
71 -2.300803 3 Cl px 74 1.259972 3 Cl px
70 -0.931988 3 Cl pz 67 -0.924335 3 Cl pz
69 -0.831260 3 Cl py 66 -0.824443 3 Cl py
73 0.666942 3 Cl pz 39 0.614834 2 C s
Vector 180 Occ=0.000000D+00 E= 2.723422D+01
MO Center= 5.2D-01, 9.4D-01, 6.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.491468 3 Cl py 69 2.487550 3 Cl py
67 2.208113 3 Cl pz 70 2.204452 3 Cl pz
39 1.981539 2 C s 72 -1.934605 3 Cl py
73 -1.717553 3 Cl pz 75 1.400532 3 Cl py
43 -1.350243 2 C s 65 1.278036 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.458204D+01
MO Center= 4.7D-01, -1.4D+00, -2.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.457412 4 C s 101 5.688653 4 C s
39 4.706068 2 C s 43 -4.086928 2 C s
97 -4.104890 4 C s 14 2.799940 1 C s
116 -2.487652 4 C dyy 118 -2.487993 4 C dzz
113 -2.449795 4 C dxx 96 2.333834 4 C s
Vector 182 Occ=0.000000D+00 E= 3.500078D+01
MO Center= -1.3D+00, -3.4D-01, -5.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.219294 1 C s 6 5.408428 1 C s
39 4.823872 2 C s 2 -4.044113 1 C s
18 -2.479892 1 C dxx 24 -2.477753 1 C dxx
105 -2.489094 4 C s 21 -2.443259 1 C dyy
23 -2.452165 1 C dzz 43 -2.387522 2 C s
Vector 183 Occ=0.000000D+00 E= 3.533386D+01
MO Center= -2.7D-01, -4.7D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.174197 2 C s 10 -5.989320 1 C s
105 -4.680480 4 C s 35 3.847825 2 C s
31 -3.759285 2 C s 43 -3.012921 2 C s
58 -2.917061 2 C dzz 53 -2.783344 2 C dxx
56 -2.791222 2 C dyy 109 2.444036 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214143D+02
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978685 3 Cl s 61 -1.764368 3 Cl s
59 -1.555374 3 Cl s 64 1.152304 3 Cl s
63 1.091334 3 Cl s 62 0.778703 3 Cl s
84 -0.619284 3 Cl dxx 87 -0.619728 3 Cl dyy
89 -0.619600 3 Cl dzz 90 -0.455296 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026523D+02
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061727D+01
MO Center= -4.2D-02, -3.0D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566554 2 C s 31 0.453218 2 C s
39 0.072096 2 C s 43 -0.026095 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056261D+01
MO Center= 5.5D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452739 4 C s
105 0.053533 4 C s 101 0.034046 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054785D+01
MO Center= -1.6D+00, -3.0D-01, -5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453567 1 C s
10 0.054012 1 C s 6 0.030619 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794870D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498207 3 Cl s
60 -0.327479 3 Cl s 59 -0.121960 3 Cl s
64 0.025646 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518201D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.891163 3 Cl pz 66 0.730664 3 Cl py
65 0.452558 3 Cl px 70 0.241564 3 Cl pz
69 0.198068 3 Cl py 68 0.122674 3 Cl px
73 0.033307 3 Cl pz 72 0.027639 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513330D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.956121 3 Cl px 67 -0.729654 3 Cl pz
66 0.297783 3 Cl py 68 0.259070 3 Cl px
70 -0.197703 3 Cl pz 69 0.080689 3 Cl py
71 0.034474 3 Cl px 73 -0.026348 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513081D+00
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.954630 3 Cl py 65 -0.645050 3 Cl px
67 -0.455663 3 Cl pz 69 0.258664 3 Cl py
68 -0.174777 3 Cl px 70 -0.123460 3 Cl pz
72 0.034744 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.562770D-01
MO Center= 6.7D-02, 1.3D-01, 1.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.430957 3 Cl s 35 0.320657 2 C s
62 -0.252279 3 Cl s 6 0.160276 1 C s
64 0.145093 3 Cl s 61 -0.131580 3 Cl s
101 0.127322 4 C s 31 -0.110364 2 C s
80 0.091832 3 Cl s 105 0.074714 4 C s
Vector 10 Occ=1.000000D+00 E=-8.478946D-01
MO Center= -2.3D-01, 1.5D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.484300 3 Cl s 62 -0.283151 3 Cl s
6 -0.272113 1 C s 64 0.198551 3 Cl s
35 -0.174855 2 C s 61 -0.147729 3 Cl s
101 -0.124835 4 C s 2 0.096589 1 C s
10 -0.083858 1 C s 43 0.082955 2 C s
Vector 11 Occ=1.000000D+00 E=-7.739427D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.320232 4 C s 6 0.299082 1 C s
105 -0.154874 4 C s 35 -0.124069 2 C s
97 0.117859 4 C s 10 0.114380 1 C s
63 0.113317 3 Cl s 2 -0.105387 1 C s
36 -0.097190 2 C px 37 0.077421 2 C py
Vector 12 Occ=1.000000D+00 E=-6.628165D-01
MO Center= 8.0D-03, -7.3D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.305780 2 C s 101 -0.233711 4 C s
63 -0.142540 3 Cl s 6 -0.130205 1 C s
105 -0.116360 4 C s 176 0.116744 10 H s
126 -0.108687 5 H s 175 0.109221 10 H s
31 -0.095092 2 C s 125 -0.092168 5 H s
Vector 13 Occ=1.000000D+00 E=-5.527450D-01
MO Center= -1.1D-01, -6.8D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.181749 2 C s 102 0.169608 4 C px
136 0.166063 6 H s 38 -0.141831 2 C pz
98 0.123613 4 C px 135 0.114887 6 H s
146 0.113203 7 H s 7 -0.105206 1 C px
9 -0.103888 1 C pz 42 -0.101697 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.178693D-01
MO Center= -8.1D-01, -2.4D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175581 1 C py 166 -0.172778 9 H s
9 0.142979 1 C pz 64 -0.142981 3 Cl s
37 0.131093 2 C py 165 -0.127986 9 H s
74 -0.124373 3 Cl px 4 0.119993 1 C py
76 -0.118118 3 Cl pz 75 -0.115708 3 Cl py
Vector 15 Occ=1.000000D+00 E=-5.062046D-01
MO Center= -2.7D-01, -1.0D+00, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.191672 5 H s 103 0.177876 4 C py
36 0.147180 2 C px 125 -0.135263 5 H s
156 0.130173 8 H s 99 0.126827 4 C py
7 -0.117961 1 C px 75 -0.102122 3 Cl py
9 0.099459 1 C pz 105 -0.098579 4 C s
Vector 16 Occ=1.000000D+00 E=-4.459358D-01
MO Center= -6.7D-01, -4.2D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.168159 8 H s 43 0.164193 2 C s
9 0.148235 1 C pz 76 -0.145826 3 Cl pz
176 0.125965 10 H s 155 0.124661 8 H s
13 0.116105 1 C pz 37 0.116376 2 C py
8 -0.111723 1 C py 36 0.111460 2 C px
Vector 17 Occ=1.000000D+00 E=-4.418740D-01
MO Center= -3.9D-01, -5.9D-01, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.179983 4 C px 36 -0.178378 2 C px
7 0.167193 1 C px 146 -0.162623 7 H s
136 0.159461 6 H s 40 -0.137489 2 C px
106 0.138119 4 C px 8 -0.136744 1 C py
98 0.127520 4 C px 145 -0.120933 7 H s
Vector 18 Occ=1.000000D+00 E=-4.273435D-01
MO Center= -4.0D-01, 7.1D-02, -9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.251782 3 Cl py 76 0.225172 3 Cl pz
66 -0.160866 3 Cl py 166 -0.161231 9 H s
67 -0.143914 3 Cl pz 64 0.141750 3 Cl s
38 -0.140731 2 C pz 37 -0.135909 2 C py
9 0.132591 1 C pz 42 -0.123624 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.594451D-01
MO Center= 4.4D-01, 7.6D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.385350 3 Cl px 75 -0.310254 3 Cl py
77 0.269280 3 Cl px 65 -0.236585 3 Cl px
78 -0.220592 3 Cl py 76 0.204476 3 Cl pz
66 0.190075 3 Cl py 71 0.179663 3 Cl px
43 -0.149326 2 C s 72 -0.143909 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.562475D-01
MO Center= 4.2D-01, 7.8D-01, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.349483 3 Cl px 76 -0.346928 3 Cl pz
79 -0.246417 3 Cl pz 77 0.243340 3 Cl px
65 -0.214778 3 Cl px 67 0.212628 3 Cl pz
75 0.201869 3 Cl py 71 0.163467 3 Cl px
73 -0.161723 3 Cl pz 176 -0.137829 10 H s
Vector 21 Occ=0.000000D+00 E=-5.748770D-02
MO Center= 4.5D-01, -1.4D+00, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.958524 2 C s 80 -0.777556 3 Cl s
109 -0.698105 4 C s 105 -0.608370 4 C s
46 0.462495 2 C pz 108 0.370785 4 C pz
39 0.344003 2 C s 112 0.264098 4 C pz
110 0.260675 4 C px 82 0.222846 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.059380D-03
MO Center= -9.6D-01, -7.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.511175 1 C s 43 -2.949577 2 C s
109 2.125756 4 C s 168 -1.305265 9 H s
178 -1.258019 10 H s 148 -1.020536 7 H s
44 0.964641 2 C px 158 -0.910259 8 H s
128 -0.827554 5 H s 138 -0.826647 6 H s
Vector 23 Occ=0.000000D+00 E= 1.648992D-02
MO Center= -4.6D-01, -8.8D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.066660 2 C s 14 -3.969578 1 C s
178 -3.308327 10 H s 128 1.837516 5 H s
158 1.425652 8 H s 46 -0.958997 2 C pz
109 -0.803341 4 C s 45 0.721942 2 C py
168 0.721030 9 H s 15 -0.672214 1 C px
Vector 24 Occ=0.000000D+00 E= 1.903175D-02
MO Center= 1.9D-01, -1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.315935 1 C s 138 2.688312 6 H s
148 -2.223563 7 H s 109 -1.697892 4 C s
43 -1.490704 2 C s 128 1.154056 5 H s
110 -1.028631 4 C px 168 -0.815624 9 H s
16 0.685361 1 C py 158 -0.644732 8 H s
Vector 25 Occ=0.000000D+00 E= 3.259455D-02
MO Center= -1.7D+00, -8.2D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.631949 9 H s 158 -2.487579 8 H s
148 -2.010847 7 H s 43 1.444596 2 C s
80 -1.344769 3 Cl s 138 -1.204482 6 H s
17 0.911734 1 C pz 16 0.833972 1 C py
46 0.808830 2 C pz 128 0.670847 5 H s
Vector 26 Occ=0.000000D+00 E= 4.194288D-02
MO Center= -3.3D-02, -7.1D-01, -6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.826630 2 C s 14 -4.281107 1 C s
109 -4.104452 4 C s 138 4.021197 6 H s
128 -3.155578 5 H s 178 -3.105179 10 H s
148 2.093077 7 H s 80 -2.024717 3 Cl s
110 -1.738429 4 C px 111 -1.741612 4 C py
Vector 27 Occ=0.000000D+00 E= 5.049717D-02
MO Center= -7.8D-01, -3.9D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.472661 4 C s 43 6.269798 2 C s
158 -4.073250 8 H s 148 3.945582 7 H s
128 3.513373 5 H s 110 2.613299 4 C px
14 -2.087525 1 C s 80 1.924588 3 Cl s
45 -1.844802 2 C py 138 -1.780168 6 H s
Vector 28 Occ=0.000000D+00 E= 5.287173D-02
MO Center= -8.6D-04, 1.9D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.316309 1 C s 138 -2.912338 6 H s
43 -2.744754 2 C s 80 -2.464711 3 Cl s
128 2.460572 5 H s 168 -2.276185 9 H s
148 2.055872 7 H s 46 1.797338 2 C pz
109 1.463572 4 C s 15 1.362090 1 C px
Vector 29 Occ=0.000000D+00 E= 7.269578D-02
MO Center= 5.8D-03, -4.7D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.031086 2 C s 109 -12.044804 4 C s
14 -9.509678 1 C s 46 3.735365 2 C pz
15 -3.611940 1 C px 178 3.581416 10 H s
168 -3.135948 9 H s 45 -2.922718 2 C py
44 -2.876197 2 C px 110 2.782543 4 C px
Vector 30 Occ=0.000000D+00 E= 8.140668D-02
MO Center= -1.7D-01, -8.1D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.841172 2 C s 45 -4.254224 2 C py
109 -4.025891 4 C s 14 -3.385823 1 C s
80 2.952518 3 Cl s 158 2.747610 8 H s
111 -2.466043 4 C py 128 -1.998966 5 H s
16 1.653192 1 C py 17 -1.135324 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.196163D-02
MO Center= -7.0D-02, -3.4D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.881298 2 C s 14 -12.127156 1 C s
109 -8.431591 4 C s 44 -4.108157 2 C px
15 -4.072876 1 C px 80 -3.853033 3 Cl s
46 3.197946 2 C pz 178 3.015035 10 H s
110 2.513336 4 C px 148 -2.093078 7 H s
Vector 32 Occ=0.000000D+00 E= 1.090776D-01
MO Center= -4.5D-01, 1.3D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.737300 2 C s 109 -12.197158 4 C s
45 -5.603119 2 C py 168 4.169282 9 H s
44 2.866187 2 C px 111 -2.876306 4 C py
158 -2.823497 8 H s 17 2.734284 1 C pz
16 2.538648 1 C py 138 -1.888034 6 H s
Vector 33 Occ=0.000000D+00 E= 1.123131D-01
MO Center= 2.9D-01, -1.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.492708 2 C s 128 -4.108355 5 H s
109 3.338625 4 C s 14 -2.915121 1 C s
111 -2.325213 4 C py 44 -1.875673 2 C px
45 1.535990 2 C py 148 -1.480950 7 H s
158 1.367202 8 H s 112 1.118138 4 C pz
Vector 34 Occ=0.000000D+00 E= 1.149255D-01
MO Center= -7.7D-01, -8.5D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.566826 4 C s 14 -8.956760 1 C s
44 -6.984108 2 C px 15 -5.382732 1 C px
46 -4.980282 2 C pz 43 -4.074327 2 C s
111 3.924788 4 C py 45 3.652068 2 C py
80 3.635976 3 Cl s 158 -3.172692 8 H s
Vector 35 Occ=0.000000D+00 E= 1.271882D-01
MO Center= 2.0D-01, 6.0D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.836336 4 C s 14 -9.735389 1 C s
45 6.149408 2 C py 16 -3.196522 1 C py
44 -3.177872 2 C px 158 -2.914565 8 H s
111 2.872881 4 C py 15 -2.618279 1 C px
46 -2.615530 2 C pz 17 2.192294 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.315681D-01
MO Center= 3.5D-01, -1.1D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.690216 1 C s 43 -11.252190 2 C s
44 10.309562 2 C px 128 -6.494899 5 H s
111 -5.494839 4 C py 110 -4.431352 4 C px
15 4.125552 1 C px 112 2.672262 4 C pz
109 -2.354989 4 C s 138 2.074237 6 H s
Vector 37 Occ=0.000000D+00 E= 1.355002D-01
MO Center= -3.1D-02, -1.7D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.223720 2 C s 80 -10.897466 3 Cl s
46 7.278669 2 C pz 109 -6.495857 4 C s
17 -3.643199 1 C pz 83 2.660413 3 Cl pz
45 2.571817 2 C py 15 -2.170316 1 C px
39 -2.142359 2 C s 82 2.143470 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.393296D-01
MO Center= -8.4D-01, -9.2D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.720908 1 C s 43 -9.018337 2 C s
44 6.254520 2 C px 109 -3.393178 4 C s
168 -3.331945 9 H s 46 -2.797980 2 C pz
45 -2.716461 2 C py 15 2.607493 1 C px
112 2.402572 4 C pz 80 2.090382 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.453203D-01
MO Center= 2.0D-01, -1.0D+00, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.437454 2 C s 109 -7.190767 4 C s
46 -5.582330 2 C pz 178 -4.715522 10 H s
138 3.954946 6 H s 128 3.508100 5 H s
158 -3.102808 8 H s 17 3.044691 1 C pz
14 -2.903806 1 C s 15 -2.069844 1 C px
Vector 40 Occ=0.000000D+00 E= 1.498951D-01
MO Center= -4.4D-02, -5.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.212204 10 H s 46 4.013120 2 C pz
43 -3.964086 2 C s 138 3.558640 6 H s
158 -3.487358 8 H s 110 -3.151541 4 C px
15 -2.776492 1 C px 44 -2.482445 2 C px
14 2.451543 1 C s 148 -2.169546 7 H s
Vector 41 Occ=0.000000D+00 E= 1.574088D-01
MO Center= -5.5D-02, -4.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.975491 1 C s 109 -12.214619 4 C s
110 7.204491 4 C px 138 -6.224186 6 H s
148 6.165752 7 H s 15 5.770264 1 C px
16 -4.965355 1 C py 111 -4.464567 4 C py
44 3.503363 2 C px 158 -3.376367 8 H s
Vector 42 Occ=0.000000D+00 E= 1.633384D-01
MO Center= -2.4D-01, -5.9D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.964564 2 C s 109 -16.690814 4 C s
14 -14.508328 1 C s 138 7.710014 6 H s
128 -7.021285 5 H s 111 -5.899675 4 C py
110 -5.655254 4 C px 44 4.327399 2 C px
178 -4.265410 10 H s 112 3.695930 4 C pz
Vector 43 Occ=0.000000D+00 E= 1.855548D-01
MO Center= -8.5D-01, -8.3D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.827803 2 C s 109 -28.031262 4 C s
14 -18.578506 1 C s 110 7.582969 4 C px
46 6.678248 2 C pz 45 -6.553187 2 C py
44 -6.153497 2 C px 148 5.448207 7 H s
111 -4.429711 4 C py 128 4.417298 5 H s
Vector 44 Occ=0.000000D+00 E= 1.925816D-01
MO Center= -1.2D+00, -6.1D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.485406 2 C s 14 -18.071625 1 C s
80 -13.196019 3 Cl s 168 7.399080 9 H s
44 -4.731214 2 C px 109 -4.116678 4 C s
46 3.697670 2 C pz 16 3.618309 1 C py
15 -3.529622 1 C px 105 -3.413849 4 C s
Vector 45 Occ=0.000000D+00 E= 2.164538D-01
MO Center= -8.9D-01, -3.2D-01, -2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.118571 2 C s 109 -12.855881 4 C s
46 5.338944 2 C pz 45 -5.131926 2 C py
14 -5.038256 1 C s 178 4.371378 10 H s
111 -3.238384 4 C py 80 -2.790263 3 Cl s
147 2.559372 7 H s 157 -1.955423 8 H s
Vector 46 Occ=0.000000D+00 E= 2.279595D-01
MO Center= -5.0D-01, -8.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.488273 1 C s 43 -21.990558 2 C s
109 10.855840 4 C s 44 10.373597 2 C px
80 -6.847251 3 Cl s 15 6.649044 1 C px
45 3.696936 2 C py 127 -3.473294 5 H s
110 -3.265117 4 C px 178 -2.780586 10 H s
Vector 47 Occ=0.000000D+00 E= 2.379122D-01
MO Center= -4.6D-01, -1.2D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.073270 3 Cl s 109 -14.510632 4 C s
45 -8.396065 2 C py 46 -3.965289 2 C pz
43 -3.871813 2 C s 83 -3.400281 3 Cl pz
167 -3.302375 9 H s 64 -3.269482 3 Cl s
111 -3.181782 4 C py 82 -3.106814 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.501631D-01
MO Center= 1.5D-02, -7.9D-01, -4.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.009665 2 C s 109 -6.970822 4 C s
110 5.126803 4 C px 137 -4.099989 6 H s
80 -4.071644 3 Cl s 105 3.968800 4 C s
138 -3.400947 6 H s 14 3.119750 1 C s
147 2.879387 7 H s 44 2.625708 2 C px
Vector 49 Occ=0.000000D+00 E= 2.744143D-01
MO Center= 2.8D-01, -7.3D-01, -4.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.308100 2 C s 14 -17.066204 1 C s
109 -8.864555 4 C s 80 -8.302426 3 Cl s
177 -5.066654 10 H s 15 -3.915436 1 C px
110 -3.816611 4 C px 111 -3.278236 4 C py
178 -3.207119 10 H s 44 2.783202 2 C px
Vector 50 Occ=0.000000D+00 E= 3.026306D-01
MO Center= -2.5D-01, -6.5D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.518392 4 C s 43 14.699549 2 C s
45 -4.472590 2 C py 111 -4.311191 4 C py
110 4.008692 4 C px 44 3.830279 2 C px
10 -3.408832 1 C s 40 -3.197813 2 C px
15 2.877405 1 C px 127 2.637594 5 H s
Vector 51 Occ=0.000000D+00 E= 3.084595D-01
MO Center= -6.0D-01, -4.0D-01, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.372293 1 C s 43 -20.076483 2 C s
39 -9.846929 2 C s 10 8.367331 1 C s
105 5.989235 4 C s 15 3.973391 1 C px
178 3.948034 10 H s 109 3.865329 4 C s
44 3.840212 2 C px 147 -3.709817 7 H s
Vector 52 Occ=0.000000D+00 E= 3.356006D-01
MO Center= -7.6D-01, -3.7D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.777047 2 C s 109 -22.794756 4 C s
80 -17.372490 3 Cl s 14 8.121865 1 C s
46 6.384695 2 C pz 157 -5.889229 8 H s
177 -5.745163 10 H s 111 -5.039493 4 C py
167 -3.823660 9 H s 147 -3.500178 7 H s
Vector 53 Occ=0.000000D+00 E= 4.169473D-01
MO Center= -6.0D-01, -4.8D-01, -3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -7.239271 4 C s 10 6.586011 1 C s
14 5.166103 1 C s 43 -3.729096 2 C s
101 2.519144 4 C s 167 -2.365328 9 H s
6 -2.320008 1 C s 44 2.323656 2 C px
39 2.105710 2 C s 109 1.930812 4 C s
Vector 54 Occ=0.000000D+00 E= 4.238460D-01
MO Center= 2.1D-01, 2.1D-01, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.305320 2 C s 14 -7.208257 1 C s
105 -6.786352 4 C s 109 -4.318728 4 C s
10 -3.710110 1 C s 80 -3.454928 3 Cl s
101 2.523538 4 C s 44 -2.439971 2 C px
39 -2.125540 2 C s 45 -2.111168 2 C py
Vector 55 Occ=0.000000D+00 E= 4.371743D-01
MO Center= -4.5D-01, 3.0D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.570573 2 C s 105 -4.280044 4 C s
46 3.820046 2 C pz 39 3.580780 2 C s
64 -3.374872 3 Cl s 10 -3.329931 1 C s
44 -3.320440 2 C px 110 2.982121 4 C px
80 -2.872223 3 Cl s 109 -2.686949 4 C s
Vector 56 Occ=0.000000D+00 E= 4.507512D-01
MO Center= -2.0D-01, -4.5D-01, -2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.653522 4 C s 43 -13.058714 2 C s
14 6.684723 1 C s 10 5.222878 1 C s
45 4.436056 2 C py 111 3.468778 4 C py
147 -3.070871 7 H s 46 -2.848849 2 C pz
178 -2.603664 10 H s 137 -2.393296 6 H s
Vector 57 Occ=0.000000D+00 E= 4.602683D-01
MO Center= 1.2D-01, -3.4D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.450305 4 C s 43 -7.428299 2 C s
39 4.937489 2 C s 105 -4.030680 4 C s
128 -3.842940 5 H s 110 -3.261102 4 C px
10 -2.707357 1 C s 127 -2.023195 5 H s
64 -1.955882 3 Cl s 158 1.835490 8 H s
Vector 58 Occ=0.000000D+00 E= 4.792947D-01
MO Center= -1.6D-01, -8.5D-02, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.577464 2 C s 105 -6.482478 4 C s
39 3.039971 2 C s 17 2.386667 1 C pz
10 -2.157271 1 C s 158 -2.086987 8 H s
64 -2.014793 3 Cl s 101 1.973901 4 C s
128 -1.719869 5 H s 42 1.663205 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.933145D-01
MO Center= -7.7D-02, 7.3D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.436480 4 C s 10 6.287985 1 C s
43 -4.426740 2 C s 39 -4.118111 2 C s
14 -2.943982 1 C s 44 -2.756069 2 C px
80 2.026743 3 Cl s 45 1.808991 2 C py
6 -1.743274 1 C s 78 -1.695780 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.039413D-01
MO Center= 3.4D-01, 2.7D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088520 1 C s 14 -3.804119 1 C s
39 -3.792348 2 C s 109 3.521068 4 C s
105 -2.744182 4 C s 138 -2.406203 6 H s
43 2.304370 2 C s 40 2.024325 2 C px
6 -1.937673 1 C s 110 1.945067 4 C px
Vector 61 Occ=0.000000D+00 E= 5.105498D-01
MO Center= -1.8D-01, -9.0D-02, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.972816 2 C s 39 -10.672325 2 C s
14 -8.469082 1 C s 10 7.744755 1 C s
46 7.373998 2 C pz 109 -7.386096 4 C s
80 -5.871455 3 Cl s 44 -3.330931 2 C px
178 3.325596 10 H s 35 3.060328 2 C s
Vector 62 Occ=0.000000D+00 E= 5.303075D-01
MO Center= 1.2D-01, -1.9D-02, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.880104 2 C s 14 12.090779 1 C s
80 4.789306 3 Cl s 10 -3.308160 1 C s
44 2.986847 2 C px 138 -2.558786 6 H s
168 -2.366160 9 H s 15 2.311525 1 C px
40 -2.206052 2 C px 39 -2.127573 2 C s
Vector 63 Occ=0.000000D+00 E= 5.340072D-01
MO Center= 1.5D-01, -4.3D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.322225 2 C s 39 -7.283940 2 C s
178 -2.447904 10 H s 14 -2.202159 1 C s
128 -2.131835 5 H s 110 -1.982441 4 C px
35 1.916886 2 C s 111 -1.839616 4 C py
107 1.796710 4 C py 44 1.728229 2 C px
Vector 64 Occ=0.000000D+00 E= 5.422711D-01
MO Center= 4.3D-01, -9.9D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.828338 4 C s 109 -7.847103 4 C s
39 -4.678282 2 C s 80 3.511033 3 Cl s
14 3.186384 1 C s 45 -2.912958 2 C py
101 -2.876794 4 C s 64 -2.851878 3 Cl s
138 1.959928 6 H s 122 -1.707334 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.544461D-01
MO Center= -3.9D-01, -3.4D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.911168 2 C s 10 -5.902813 1 C s
43 3.908960 2 C s 177 -3.116785 10 H s
14 2.626700 1 C s 158 -2.218501 8 H s
35 -2.179330 2 C s 12 2.054256 1 C py
16 -1.862163 1 C py 6 1.812366 1 C s
Vector 66 Occ=0.000000D+00 E= 5.739152D-01
MO Center= -3.3D-01, -7.5D-01, -6.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.662482 2 C s 105 -6.403568 4 C s
43 -5.575809 2 C s 80 3.312238 3 Cl s
35 -3.163342 2 C s 64 -2.697999 3 Cl s
110 -2.652714 4 C px 177 -2.643026 10 H s
109 2.357288 4 C s 10 -2.005910 1 C s
Vector 67 Occ=0.000000D+00 E= 5.808872D-01
MO Center= -1.0D+00, -7.7D-01, -8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.675037 1 C s 43 -10.372797 2 C s
10 10.047734 1 C s 105 5.066140 4 C s
167 -3.985045 9 H s 44 3.961577 2 C px
109 3.803980 4 C s 15 3.448374 1 C px
80 -3.282348 3 Cl s 6 -3.195734 1 C s
Vector 68 Occ=0.000000D+00 E= 5.920689D-01
MO Center= -1.3D+00, 1.8D-02, -6.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.962686 1 C s 147 -3.525147 7 H s
11 -2.892420 1 C px 12 2.538426 1 C py
40 -2.387035 2 C px 148 2.233215 7 H s
109 -2.179917 4 C s 137 2.093833 6 H s
105 -1.914477 4 C s 6 -1.715183 1 C s
Vector 69 Occ=0.000000D+00 E= 5.976861D-01
MO Center= 2.5D-01, -8.8D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.317199 2 C s 80 -4.790874 3 Cl s
39 3.313989 2 C s 109 -3.269575 4 C s
14 -2.851922 1 C s 105 -2.806521 4 C s
177 -2.628232 10 H s 41 2.416323 2 C py
112 1.599915 4 C pz 45 -1.571782 2 C py
Vector 70 Occ=0.000000D+00 E= 6.098549D-01
MO Center= -1.2D+00, -4.5D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.767758 2 C s 80 -4.416336 3 Cl s
105 -4.001483 4 C s 157 -3.353229 8 H s
13 2.749570 1 C pz 158 2.671492 8 H s
64 2.363851 3 Cl s 35 -2.338482 2 C s
11 -2.164901 1 C px 109 1.969160 4 C s
Vector 71 Occ=0.000000D+00 E= 6.171191D-01
MO Center= -3.4D-01, -5.7D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.704259 2 C s 109 -6.883019 4 C s
105 -4.184094 4 C s 14 -3.948129 1 C s
39 -2.483392 2 C s 110 2.341535 4 C px
167 -2.271024 9 H s 127 2.246829 5 H s
44 -2.105298 2 C px 45 -2.105705 2 C py
Vector 72 Occ=0.000000D+00 E= 6.232643D-01
MO Center= 2.0D-01, -8.4D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.086802 2 C s 14 11.623365 1 C s
10 7.551883 1 C s 39 -6.269437 2 C s
109 3.416254 4 C s 105 2.992406 4 C s
137 -2.945259 6 H s 106 2.867755 4 C px
157 -2.735424 8 H s 6 -2.335030 1 C s
Vector 73 Occ=0.000000D+00 E= 6.285618D-01
MO Center= -7.7D-02, -1.5D-01, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.027383 2 C s 109 -11.665183 4 C s
39 10.322780 2 C s 10 -6.902115 1 C s
14 -6.393905 1 C s 64 -5.418579 3 Cl s
177 -4.096514 10 H s 11 -3.200262 1 C px
40 -2.340199 2 C px 111 -2.267974 4 C py
Vector 74 Occ=0.000000D+00 E= 6.649636D-01
MO Center= -2.0D-01, -7.2D-01, -9.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.420903 1 C s 10 8.047347 1 C s
109 -6.520340 4 C s 64 -6.343558 3 Cl s
43 3.448548 2 C s 157 -3.301469 8 H s
167 -3.007986 9 H s 127 -2.523298 5 H s
40 2.466818 2 C px 80 2.342525 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.754742D-01
MO Center= 2.3D-01, -5.6D-01, -8.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.352319 2 C s 14 -8.800962 1 C s
109 -8.387085 4 C s 10 7.588018 1 C s
105 -5.740226 4 C s 80 -4.722904 3 Cl s
64 -4.625525 3 Cl s 44 -4.557601 2 C px
40 3.777934 2 C px 46 2.717207 2 C pz
Vector 76 Occ=0.000000D+00 E= 6.860280D-01
MO Center= 1.0D-01, -7.8D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.526403 4 C s 39 8.812485 2 C s
105 -8.555294 4 C s 43 -5.908973 2 C s
80 -5.172174 3 Cl s 45 4.820761 2 C py
107 -4.279975 4 C py 41 -4.118922 2 C py
110 -3.731712 4 C px 64 3.691457 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.318921D-01
MO Center= -5.7D-01, -1.4D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.343344 2 C s 80 -11.305038 3 Cl s
14 10.364374 1 C s 109 -8.303960 4 C s
39 -4.531069 2 C s 64 4.284374 3 Cl s
157 -4.209625 8 H s 46 4.154911 2 C pz
147 -2.973665 7 H s 44 2.737983 2 C px
Vector 78 Occ=0.000000D+00 E= 7.382532D-01
MO Center= -4.9D-01, -5.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.579450 2 C s 39 -18.561278 2 C s
14 -14.376653 1 C s 109 -10.560342 4 C s
10 8.121935 1 C s 105 5.777138 4 C s
35 4.972781 2 C s 15 -3.083108 1 C px
58 3.037964 2 C dzz 11 2.895307 1 C px
Vector 79 Occ=0.000000D+00 E= 7.949002D-01
MO Center= -2.2D-01, -1.8D-02, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.897659 2 C s 14 -8.506836 1 C s
39 -8.491802 2 C s 10 4.932991 1 C s
80 -3.157553 3 Cl s 35 2.397225 2 C s
15 -2.039021 1 C px 11 2.022959 1 C px
64 2.013017 3 Cl s 167 1.470744 9 H s
Vector 80 Occ=0.000000D+00 E= 8.043910D-01
MO Center= -1.2D-01, -4.8D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.914272 2 C s 39 -4.764645 2 C s
109 -4.776597 4 C s 14 -3.429810 1 C s
105 3.201943 4 C s 106 2.637286 4 C px
40 -2.244523 2 C px 12 -2.082073 1 C py
136 -1.941621 6 H s 80 -1.658295 3 Cl s
Vector 81 Occ=0.000000D+00 E= 8.612287D-01
MO Center= -3.6D-01, -5.2D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.039048 2 C s 10 4.847711 1 C s
14 -4.153400 1 C s 39 -2.773532 2 C s
105 -2.543276 4 C s 6 -1.635491 1 C s
101 1.162108 4 C s 11 1.107111 1 C px
15 -1.055682 1 C px 110 -0.981587 4 C px
Vector 82 Occ=0.000000D+00 E= 8.774784D-01
MO Center= 1.8D-01, 1.8D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.760928 3 Cl s 39 -5.650130 2 C s
43 5.559011 2 C s 80 -3.944675 3 Cl s
105 -2.998774 4 C s 63 -2.900743 3 Cl s
10 1.983048 1 C s 90 -1.823603 3 Cl dxx
78 -1.478324 3 Cl py 35 1.448409 2 C s
Vector 83 Occ=0.000000D+00 E= 9.046258D-01
MO Center= -3.0D-01, -8.3D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.345986 2 C s 10 -2.540287 1 C s
109 -2.114652 4 C s 43 2.094661 2 C s
64 -2.073678 3 Cl s 40 -1.897997 2 C px
106 1.713561 4 C px 14 1.596583 1 C s
44 1.406279 2 C px 136 -1.333596 6 H s
Vector 84 Occ=0.000000D+00 E= 9.436814D-01
MO Center= -4.5D-01, -9.6D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.023474 2 C s 10 5.715452 1 C s
109 4.331571 4 C s 39 -3.295790 2 C s
40 2.539676 2 C px 11 1.623328 1 C px
106 -1.507918 4 C px 6 -1.418829 1 C s
80 1.371478 3 Cl s 136 1.231514 6 H s
Vector 85 Occ=0.000000D+00 E= 9.889479D-01
MO Center= 5.1D-02, -1.0D+00, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.008172 2 C s 105 -3.870729 4 C s
109 3.205571 4 C s 43 -2.683241 2 C s
64 -2.494664 3 Cl s 10 1.618953 1 C s
40 1.508914 2 C px 35 -1.261724 2 C s
101 1.032599 4 C s 106 0.996362 4 C px
Vector 86 Occ=0.000000D+00 E= 1.012000D+00
MO Center= -3.2D-01, -4.4D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479855 2 C s 42 4.864458 2 C pz
105 -4.336944 4 C s 41 -2.909966 2 C py
40 -2.701973 2 C px 64 -2.583205 3 Cl s
106 2.582585 4 C px 176 2.540585 10 H s
177 2.106358 10 H s 43 -1.637490 2 C s
Vector 87 Occ=0.000000D+00 E= 1.026551D+00
MO Center= -1.7D-01, -1.0D+00, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.322828 1 C s 39 -4.070081 2 C s
64 -3.599504 3 Cl s 105 2.893076 4 C s
43 2.295226 2 C s 41 2.159830 2 C py
107 1.884399 4 C py 14 -1.626695 1 C s
6 -1.500484 1 C s 63 1.303443 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.063940D+00
MO Center= -3.4D-01, -5.0D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.816103 2 C s 64 -5.732678 3 Cl s
43 -2.754085 2 C s 35 -1.866797 2 C s
63 1.859645 3 Cl s 14 1.700740 1 C s
105 -1.705964 4 C s 109 1.694004 4 C s
46 -1.683055 2 C pz 80 1.531081 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.088761D+00
MO Center= -5.6D-01, -5.4D-01, -5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.509828 2 C s 105 -4.075143 4 C s
14 -3.357853 1 C s 109 -1.877403 4 C s
41 -1.626697 2 C py 46 1.585296 2 C pz
80 -1.409693 3 Cl s 110 -1.258123 4 C px
107 -1.154677 4 C py 138 1.095763 6 H s
Vector 90 Occ=0.000000D+00 E= 1.105239D+00
MO Center= -5.0D-01, -7.6D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.671697 4 C s 43 -4.034367 2 C s
39 2.631914 2 C s 64 -2.281845 3 Cl s
12 1.958585 1 C py 41 -1.882159 2 C py
40 1.835078 2 C px 146 -1.672192 7 H s
46 -1.644207 2 C pz 45 1.610728 2 C py
Vector 91 Occ=0.000000D+00 E= 1.155187D+00
MO Center= -7.9D-01, -4.5D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.979532 1 C pz 42 -3.791811 2 C pz
10 2.519179 1 C s 105 1.996368 4 C s
41 -1.435325 2 C py 123 1.419587 4 C dyz
12 1.396423 1 C py 166 1.362666 9 H s
17 -1.325043 1 C pz 39 -1.320810 2 C s
Vector 92 Occ=0.000000D+00 E= 1.180842D+00
MO Center= -8.4D-01, -4.0D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.132730 2 C s 39 7.464689 2 C s
105 -5.791366 4 C s 14 -5.664092 1 C s
10 -4.886511 1 C s 64 -4.066064 3 Cl s
109 -3.540384 4 C s 80 -2.583183 3 Cl s
27 2.444101 1 C dyy 44 -2.428649 2 C px
Vector 93 Occ=0.000000D+00 E= 1.196697D+00
MO Center= -2.2D-01, -5.7D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.310146 2 C s 41 -3.952812 2 C py
43 -3.401713 2 C s 101 -3.203946 4 C s
10 -2.433474 1 C s 42 2.331601 2 C pz
119 -2.186680 4 C dxx 12 2.151263 1 C py
122 -2.098309 4 C dyy 105 2.044129 4 C s
Vector 94 Occ=0.000000D+00 E= 1.223238D+00
MO Center= -4.2D-01, -8.2D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822682 2 C s 64 -3.343648 3 Cl s
10 -3.095108 1 C s 41 2.527324 2 C py
109 -2.392921 4 C s 13 1.566251 1 C pz
156 -1.559817 8 H s 39 1.547193 2 C s
45 -1.511593 2 C py 6 1.499418 1 C s
Vector 95 Occ=0.000000D+00 E= 1.236446D+00
MO Center= -5.0D-01, -7.0D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.141965 4 C s 43 -4.035441 2 C s
101 -3.927841 4 C s 10 -3.848130 1 C s
119 -2.944000 4 C dxx 124 -2.602033 4 C dzz
46 -2.372944 2 C pz 122 -1.874766 4 C dyy
6 1.848304 1 C s 109 1.560866 4 C s
Vector 96 Occ=0.000000D+00 E= 1.276810D+00
MO Center= -3.5D-01, -9.5D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.896048 2 C s 105 -9.515433 4 C s
39 9.073789 2 C s 14 -5.845084 1 C s
10 -5.082455 1 C s 107 -4.147265 4 C py
41 -2.539304 2 C py 106 2.270440 4 C px
11 -2.197167 1 C px 178 -2.110403 10 H s
Vector 97 Occ=0.000000D+00 E= 1.290825D+00
MO Center= -5.1D-01, -7.9D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.974334 1 C s 109 6.452337 4 C s
105 -5.852899 4 C s 43 -5.030219 2 C s
39 3.618694 2 C s 11 3.357060 1 C px
40 3.059104 2 C px 29 -2.970247 1 C dzz
6 -2.928931 1 C s 35 -2.243735 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316686D+00
MO Center= -9.8D-02, -8.1D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.057311 2 C s 10 -3.742719 1 C s
40 -3.674003 2 C px 109 -3.374350 4 C s
11 -2.537274 1 C px 14 -1.969835 1 C s
127 1.810711 5 H s 110 1.658721 4 C px
24 -1.644802 1 C dxx 53 1.545986 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.335650D+00
MO Center= -9.0D-01, -4.2D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.560164 4 C s 64 -2.875403 3 Cl s
109 -2.857067 4 C s 41 2.837378 2 C py
10 -2.221310 1 C s 40 -2.078139 2 C px
107 1.970918 4 C py 28 1.736455 1 C dyz
44 1.722721 2 C px 54 1.625587 2 C dxy
Vector 100 Occ=0.000000D+00 E= 1.347662D+00
MO Center= -6.5D-01, -5.9D-01, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.158503 2 C s 39 -6.157390 2 C s
109 -5.320947 4 C s 14 -4.777807 1 C s
40 3.241806 2 C px 58 2.664790 2 C dzz
35 2.536273 2 C s 44 -2.339408 2 C px
6 2.220867 1 C s 80 -1.875683 3 Cl s
Vector 101 Occ=0.000000D+00 E= 1.380915D+00
MO Center= -9.1D-01, -4.2D-01, -6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -3.579836 1 C s 10 3.523859 1 C s
39 3.402331 2 C s 119 -2.557659 4 C dxx
136 2.525289 6 H s 24 -2.415106 1 C dxx
6 -2.295561 1 C s 27 -2.184838 1 C dyy
11 -1.902188 1 C px 101 -1.867985 4 C s
Vector 102 Occ=0.000000D+00 E= 1.393818D+00
MO Center= -3.6D-01, -5.2D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.756805 2 C s 80 -1.645522 3 Cl s
25 1.479987 1 C dxy 105 -1.398853 4 C s
43 1.377263 2 C s 57 -1.382873 2 C dyz
58 -1.089815 2 C dzz 53 1.070626 2 C dxx
45 0.972605 2 C py 183 -0.975786 10 H py
Vector 103 Occ=0.000000D+00 E= 1.418845D+00
MO Center= -5.2D-01, -6.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514327 2 C s 10 -4.911723 1 C s
146 -3.006120 7 H s 80 -2.927379 3 Cl s
6 2.887191 1 C s 27 2.633827 1 C dyy
101 2.519281 4 C s 119 2.432777 4 C dxx
177 -2.263018 10 H s 11 -2.015533 1 C px
Vector 104 Occ=0.000000D+00 E= 1.456462D+00
MO Center= -1.2D-01, -8.6D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.227255 2 C s 40 3.828584 2 C px
6 3.562829 1 C s 29 3.200153 1 C dzz
24 2.968258 1 C dxx 14 -2.912972 1 C s
39 -2.761433 2 C s 10 -2.729423 1 C s
44 -2.302585 2 C px 56 2.243036 2 C dyy
Vector 105 Occ=0.000000D+00 E= 1.476696D+00
MO Center= -7.3D-01, -1.6D-01, -9.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.760154 2 C s 109 -6.979359 4 C s
39 5.318121 2 C s 14 -3.664672 1 C s
80 -3.496269 3 Cl s 177 -3.489546 10 H s
10 -2.526304 1 C s 28 -2.229438 1 C dyz
156 -1.783661 8 H s 166 1.667174 9 H s
Vector 106 Occ=0.000000D+00 E= 1.497440D+00
MO Center= -6.4D-01, -8.0D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.549670 2 C s 43 -7.369429 2 C s
109 5.198753 4 C s 105 -3.144534 4 C s
12 2.875844 1 C py 35 -2.738016 2 C s
166 2.474396 9 H s 167 2.183051 9 H s
146 -2.093843 7 H s 56 -2.051127 2 C dyy
Vector 107 Occ=0.000000D+00 E= 1.507235D+00
MO Center= -7.6D-01, -7.4D-01, -6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.621712 2 C s 109 -4.442672 4 C s
156 3.869491 8 H s 10 3.414932 1 C s
105 3.294662 4 C s 176 -2.935156 10 H s
13 -2.541822 1 C pz 29 -2.444610 1 C dzz
14 -2.425822 1 C s 122 -2.407270 4 C dyy
Vector 108 Occ=0.000000D+00 E= 1.516956D+00
MO Center= -1.1D-01, -6.3D-01, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.964240 1 C s 39 -9.118166 2 C s
14 -5.705550 1 C s 43 5.134335 2 C s
6 -4.830170 1 C s 29 -3.883039 1 C dzz
27 -3.421095 1 C dyy 35 3.328320 2 C s
166 3.149019 9 H s 56 2.986177 2 C dyy
Vector 109 Occ=0.000000D+00 E= 1.537757D+00
MO Center= -1.0D-02, -1.3D+00, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.399448 2 C s 39 -6.038892 2 C s
10 5.684808 1 C s 35 3.126236 2 C s
105 3.075829 4 C s 6 -3.043808 1 C s
58 2.859721 2 C dzz 80 -2.768100 3 Cl s
56 2.353858 2 C dyy 156 2.323091 8 H s
Vector 110 Occ=0.000000D+00 E= 1.584758D+00
MO Center= -3.9D-01, -5.7D-01, -3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.132464 4 C s 39 9.337483 2 C s
10 -7.145963 1 C s 109 6.790689 4 C s
14 -5.502983 1 C s 43 -3.701787 2 C s
53 -3.075554 2 C dxx 122 2.865259 4 C dyy
35 -2.839234 2 C s 157 2.780732 8 H s
Vector 111 Occ=0.000000D+00 E= 1.597942D+00
MO Center= -4.1D-01, -6.9D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.550181 2 C s 43 -4.917775 2 C s
10 -4.786901 1 C s 56 -2.942664 2 C dyy
35 -2.449444 2 C s 58 -2.394928 2 C dzz
26 -2.216523 1 C dxz 109 2.218375 4 C s
53 -1.997361 2 C dxx 166 1.888451 9 H s
Vector 112 Occ=0.000000D+00 E= 1.616190D+00
MO Center= -9.4D-01, -4.0D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.209804 2 C s 105 -6.018004 4 C s
10 5.414704 1 C s 109 -3.340972 4 C s
39 3.261889 2 C s 80 -2.842064 3 Cl s
157 -2.736791 8 H s 176 -2.684436 10 H s
55 -2.425176 2 C dxz 177 -2.349000 10 H s
Vector 113 Occ=0.000000D+00 E= 1.639135D+00
MO Center= -8.0D-01, -4.0D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.186360 2 C s 43 -11.281178 2 C s
14 9.897420 1 C s 35 -5.770082 2 C s
176 4.876687 10 H s 58 -4.817786 2 C dzz
105 -4.832162 4 C s 109 4.135722 4 C s
56 -3.451501 2 C dyy 55 3.321146 2 C dxz
Vector 114 Occ=0.000000D+00 E= 1.725258D+00
MO Center= -5.3D-01, -8.7D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.915247 1 C s 6 -5.205975 1 C s
39 -4.746825 2 C s 27 -4.316510 1 C dyy
136 -4.316175 6 H s 64 4.050584 3 Cl s
109 3.962002 4 C s 119 3.629109 4 C dxx
146 3.534623 7 H s 14 -3.373086 1 C s
Vector 115 Occ=0.000000D+00 E= 1.770727D+00
MO Center= -4.3D-02, -5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.880034 1 C s 64 4.547769 3 Cl s
126 -4.310568 5 H s 80 -4.099832 3 Cl s
101 3.778179 4 C s 119 2.844893 4 C dxx
54 2.823671 2 C dxy 136 -2.760267 6 H s
53 -2.745296 2 C dxx 120 2.570230 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.820278D+00
MO Center= 3.5D-01, 4.8D-01, 4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.962157 3 Cl s 39 -6.291743 2 C s
80 -5.518791 3 Cl s 95 -4.582276 3 Cl dzz
90 -4.540732 3 Cl dxx 93 -4.552736 3 Cl dyy
35 2.948144 2 C s 53 2.728619 2 C dxx
109 2.472418 4 C s 58 2.287564 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.353742D+00
MO Center= 4.0D-01, 7.9D-01, 6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.883708 4 C s 14 1.837845 1 C s
74 1.735338 3 Cl px 71 -1.561545 3 Cl px
75 -1.119573 3 Cl py 77 -1.026918 3 Cl px
72 1.009268 3 Cl py 44 0.842797 2 C px
39 0.803217 2 C s 78 0.723406 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.372427D+00
MO Center= 5.0D-01, 9.4D-01, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.095695 2 C s 39 -2.687088 2 C s
76 1.650478 3 Cl pz 73 -1.482175 3 Cl pz
109 -1.205445 4 C s 80 -1.182872 3 Cl s
105 1.126598 4 C s 10 1.108406 1 C s
75 -1.061858 3 Cl py 79 -0.996575 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 2.454655D+00
MO Center= 4.2D-01, 7.7D-01, 5.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.212571 2 C s 39 2.784819 2 C s
14 -2.562396 1 C s 10 -2.025341 1 C s
105 -1.560470 4 C s 109 -1.206932 4 C s
85 1.022753 3 Cl dxy 46 0.898066 2 C pz
6 0.873297 1 C s 176 -0.723888 10 H s
Vector 120 Occ=0.000000D+00 E= 2.476275D+00
MO Center= 4.8D-01, 8.7D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.085039 2 C s 105 -2.181410 4 C s
109 -1.813717 4 C s 80 -1.285692 3 Cl s
10 1.275811 1 C s 107 -0.895548 4 C py
86 -0.873821 3 Cl dxz 46 0.863328 2 C pz
41 -0.828295 2 C py 40 0.737068 2 C px
Vector 121 Occ=0.000000D+00 E= 2.489291D+00
MO Center= 4.5D-01, 7.1D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.756428 3 Cl s 75 1.519949 3 Cl py
109 -1.417605 4 C s 42 1.297160 2 C pz
76 1.252181 3 Cl pz 72 -1.145851 3 Cl py
45 -1.089260 2 C py 39 1.046707 2 C s
73 -0.923845 3 Cl pz 86 -0.800438 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.540579D+00
MO Center= 1.0D-01, 5.9D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.778034 2 C s 39 -1.708883 2 C s
10 1.620592 1 C s 40 1.505330 2 C px
156 -1.105671 8 H s 86 -1.074502 3 Cl dxz
101 -1.031808 4 C s 126 1.022547 5 H s
146 -0.922899 7 H s 109 0.904417 4 C s
Vector 123 Occ=0.000000D+00 E= 2.586080D+00
MO Center= 4.4D-01, 6.3D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.814164 2 C s 39 -3.156231 2 C s
14 -2.957448 1 C s 109 -2.026027 4 C s
41 1.160999 2 C py 136 -1.034036 6 H s
105 0.937384 4 C s 46 -0.902574 2 C pz
177 -0.873594 10 H s 95 -0.862683 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.648035D+00
MO Center= -9.7D-01, -1.8D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.699286 2 C s 146 -2.616122 7 H s
176 2.627399 10 H s 39 -2.392795 2 C s
109 -2.272522 4 C s 156 2.037232 8 H s
13 -1.991930 1 C pz 14 -1.902385 1 C s
42 1.660916 2 C pz 166 -1.636705 9 H s
Vector 125 Occ=0.000000D+00 E= 2.735272D+00
MO Center= 3.5D-01, 3.7D-01, 3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.351643 3 Cl s 43 -3.978353 2 C s
39 -2.960425 2 C s 109 2.479233 4 C s
90 -1.732476 3 Cl dxx 63 -1.621797 3 Cl s
126 1.603112 5 H s 94 1.515943 3 Cl dyz
41 -1.491095 2 C py 14 1.301774 1 C s
Vector 126 Occ=0.000000D+00 E= 2.750312D+00
MO Center= -3.1D-01, -8.0D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.586148 4 C s 136 3.228243 6 H s
166 -2.820246 9 H s 64 1.837264 3 Cl s
126 1.793452 5 H s 101 -1.645378 4 C s
119 -1.363460 4 C dxx 12 -1.313356 1 C py
80 -1.293689 3 Cl s 142 -1.211078 6 H px
Vector 127 Occ=0.000000D+00 E= 2.786464D+00
MO Center= 3.8D-02, -1.3D+00, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.447027 5 H s 64 -1.817844 3 Cl s
106 1.468800 4 C px 128 -1.467065 5 H s
166 1.367389 9 H s 39 1.351043 2 C s
110 -1.271259 4 C px 125 -1.226979 5 H s
108 -1.132509 4 C pz 14 1.048607 1 C s
Vector 128 Occ=0.000000D+00 E= 2.857476D+00
MO Center= -1.0D-01, -4.7D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.412161 6 H s 146 -3.073149 7 H s
106 -1.984060 4 C px 12 1.827712 1 C py
43 1.715515 2 C s 110 1.611770 4 C px
39 -1.428708 2 C s 14 -1.329590 1 C s
138 -1.288886 6 H s 101 -1.212323 4 C s
Vector 129 Occ=0.000000D+00 E= 2.903821D+00
MO Center= -5.9D-02, -9.8D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.992479 1 C s 10 -2.617531 1 C s
166 1.717312 9 H s 176 1.600391 10 H s
156 1.215705 8 H s 40 -1.158973 2 C px
104 1.001158 4 C pz 136 0.887226 6 H s
43 -0.877180 2 C s 44 0.818463 2 C px
Vector 130 Occ=0.000000D+00 E= 2.936297D+00
MO Center= -1.8D-01, -2.2D-01, -6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.031899 10 H s 156 -2.517020 8 H s
43 2.001540 2 C s 35 -1.830827 2 C s
42 1.713345 2 C pz 126 -1.695395 5 H s
14 -1.668434 1 C s 41 -1.601954 2 C py
184 1.534787 10 H pz 178 -1.361638 10 H s
Vector 131 Occ=0.000000D+00 E= 3.002960D+00
MO Center= -3.9D-01, -1.0D+00, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.156805 2 C s 14 5.669144 1 C s
166 3.038016 9 H s 109 2.546570 4 C s
156 2.279541 8 H s 6 -1.935092 1 C s
126 1.870526 5 H s 10 -1.820602 1 C s
101 -1.786140 4 C s 146 1.686492 7 H s
Vector 132 Occ=0.000000D+00 E= 3.041235D+00
MO Center= -4.0D-01, -7.1D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.651260 1 C s 156 -2.315309 8 H s
126 2.057416 5 H s 122 -1.186291 4 C dyy
105 -1.073514 4 C s 101 -1.031694 4 C s
123 0.979927 4 C dyz 166 -0.974617 9 H s
36 0.906983 2 C px 106 0.826361 4 C px
Vector 133 Occ=0.000000D+00 E= 3.164700D+00
MO Center= -6.2D-01, -5.2D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.586494 7 H s 10 -2.129797 1 C s
136 1.681931 6 H s 105 -1.259751 4 C s
12 -1.182986 1 C py 43 -1.040476 2 C s
109 0.930941 4 C s 25 0.770820 1 C dxy
177 0.749264 10 H s 8 -0.682421 1 C py
Vector 134 Occ=0.000000D+00 E= 3.212877D+00
MO Center= -1.3D+00, -4.4D-01, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.290288 2 C s 166 -2.259825 9 H s
156 1.609084 8 H s 13 -1.336681 1 C pz
28 1.262793 1 C dyz 26 1.188758 1 C dxz
176 1.144822 10 H s 80 -0.995237 3 Cl s
17 0.951378 1 C pz 20 -0.793548 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.246557D+00
MO Center= -8.7D-01, -3.7D-01, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.869942 2 C s 109 -1.717177 4 C s
156 1.548559 8 H s 14 -1.275894 1 C s
146 -1.091254 7 H s 126 0.954195 5 H s
58 0.830425 2 C dzz 10 -0.816526 1 C s
176 -0.816714 10 H s 54 0.795253 2 C dxy
Vector 136 Occ=0.000000D+00 E= 3.324569D+00
MO Center= 2.7D-01, -1.5D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.957121 2 C s 126 2.318857 5 H s
120 -1.484365 4 C dxy 64 -1.379942 3 Cl s
121 1.352054 4 C dxz 115 -0.994030 4 C dxz
80 -0.901046 3 Cl s 123 0.866400 4 C dyz
117 -0.720525 4 C dyz 127 -0.704336 5 H s
Vector 137 Occ=0.000000D+00 E= 3.368179D+00
MO Center= 2.3D-01, -1.2D+00, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.093893 2 C s 109 -2.766584 4 C s
10 -2.722318 1 C s 39 2.020981 2 C s
40 -1.839821 2 C px 106 1.653424 4 C px
120 1.491610 4 C dxy 176 1.407287 10 H s
41 -1.160928 2 C py 42 1.072440 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.383100D+00
MO Center= 5.8D-02, -5.7D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.884063 2 C s 35 1.960567 2 C s
136 1.833465 6 H s 53 1.748888 2 C dxx
42 -1.708293 2 C pz 64 1.673217 3 Cl s
126 1.562235 5 H s 101 -1.548567 4 C s
39 -1.530808 2 C s 109 -1.452821 4 C s
Vector 139 Occ=0.000000D+00 E= 3.429223D+00
MO Center= -6.5D-01, -4.8D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.046111 1 C s 39 -3.787912 2 C s
6 -2.697561 1 C s 146 2.353300 7 H s
11 2.117718 1 C px 27 -1.947434 1 C dyy
57 -1.899811 2 C dyz 29 -1.840911 1 C dzz
156 1.796275 8 H s 176 -1.406835 10 H s
Vector 140 Occ=0.000000D+00 E= 3.448247D+00
MO Center= -1.8D-01, -9.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.023761 1 C s 109 2.316080 4 C s
43 -2.144062 2 C s 105 -2.130373 4 C s
11 1.506480 1 C px 14 1.135445 1 C s
137 -1.097254 6 H s 35 -0.974558 2 C s
40 0.917318 2 C px 53 -0.917966 2 C dxx
Vector 141 Occ=0.000000D+00 E= 3.483150D+00
MO Center= -6.9D-02, -8.8D-01, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.117940 4 C s 39 -2.622183 2 C s
101 -1.886641 4 C s 6 1.850240 1 C s
146 -1.429139 7 H s 124 -1.376292 4 C dzz
27 1.197272 1 C dyy 136 1.131380 6 H s
119 -1.114175 4 C dxx 42 -1.074931 2 C pz
Vector 142 Occ=0.000000D+00 E= 3.507203D+00
MO Center= -1.7D-01, -9.2D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.782720 2 C py 136 -1.607875 6 H s
105 1.278319 4 C s 101 1.248107 4 C s
25 -1.140492 1 C dxy 119 0.987466 4 C dxx
117 -0.846351 4 C dyz 122 0.843969 4 C dyy
57 0.809310 2 C dyz 43 0.762599 2 C s
Vector 143 Occ=0.000000D+00 E= 3.527421D+00
MO Center= -7.0D-01, -5.2D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.006445 2 C s 10 -3.273609 1 C s
40 -2.431022 2 C px 43 -2.001135 2 C s
11 -1.879306 1 C px 42 1.358105 2 C pz
26 -1.341346 1 C dxz 105 -1.319948 4 C s
14 1.125045 1 C s 176 1.050063 10 H s
Vector 144 Occ=0.000000D+00 E= 3.532375D+00
MO Center= -8.7D-01, -4.1D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.257833 2 C pz 40 2.098050 2 C px
109 2.016155 4 C s 10 1.903938 1 C s
176 1.881921 10 H s 11 1.708043 1 C px
13 -1.505234 1 C pz 43 -1.472254 2 C s
53 -1.350543 2 C dxx 26 -1.322080 1 C dxz
Vector 145 Occ=0.000000D+00 E= 3.575273D+00
MO Center= -6.7D-01, -6.0D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.862576 8 H s 57 1.785150 2 C dyz
109 1.682370 4 C s 9 -1.577741 1 C pz
176 1.548998 10 H s 10 1.437506 1 C s
105 -1.284076 4 C s 126 -1.105934 5 H s
11 1.058969 1 C px 38 1.023910 2 C pz
Vector 146 Occ=0.000000D+00 E= 3.588779D+00
MO Center= -2.2D-01, -5.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.395831 2 C s 105 -3.123645 4 C s
109 2.539286 4 C s 41 -2.322977 2 C py
55 1.580832 2 C dxz 176 1.538467 10 H s
107 -1.429729 4 C py 43 -1.356676 2 C s
45 1.347014 2 C py 12 1.331241 1 C py
Vector 147 Occ=0.000000D+00 E= 3.640342D+00
MO Center= -1.6D-01, -4.6D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.439134 2 C dxz 156 2.021332 8 H s
54 -1.980720 2 C dxy 105 -1.920885 4 C s
176 1.794571 10 H s 6 -1.587444 1 C s
166 1.434897 9 H s 107 -1.259440 4 C py
26 1.214963 1 C dxz 39 1.139761 2 C s
Vector 148 Occ=0.000000D+00 E= 3.664923D+00
MO Center= -2.4D-01, -6.3D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.958654 4 C s 39 -2.590546 2 C s
166 2.311864 9 H s 107 2.289152 4 C py
6 -2.268574 1 C s 176 2.186386 10 H s
40 -1.931665 2 C px 146 1.758999 7 H s
35 -1.720384 2 C s 54 1.714806 2 C dxy
Vector 149 Occ=0.000000D+00 E= 3.689064D+00
MO Center= -1.0D+00, -3.7D-01, -5.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.332131 8 H s 9 -2.862534 1 C pz
166 -2.422326 9 H s 43 -2.263077 2 C s
13 -2.242931 1 C pz 28 1.990093 1 C dyz
105 1.736950 4 C s 54 1.632590 2 C dxy
57 -1.595145 2 C dyz 39 -1.344641 2 C s
Vector 150 Occ=0.000000D+00 E= 3.708403D+00
MO Center= -8.5D-01, -4.9D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.974124 2 C s 146 -2.890348 7 H s
8 2.748482 1 C py 126 2.646104 5 H s
166 2.510920 9 H s 12 2.011375 1 C py
109 1.918866 4 C s 25 -1.522874 1 C dxy
55 -1.430175 2 C dxz 28 -1.318520 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.758415D+00
MO Center= -2.6D-01, -6.6D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.095627 2 C s 14 -4.082982 1 C s
109 -3.421357 4 C s 101 2.921439 4 C s
176 -2.898490 10 H s 126 -2.376258 5 H s
58 2.280915 2 C dzz 136 -2.291182 6 H s
119 2.276311 4 C dxx 146 -2.022140 7 H s
Vector 152 Occ=0.000000D+00 E= 3.820378D+00
MO Center= -1.7D+00, -4.7D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.964934 2 C s 14 -0.740236 1 C s
151 0.650809 7 H pz 160 -0.648565 8 H py
109 -0.631033 4 C s 39 -0.586754 2 C s
102 0.546456 4 C px 171 -0.534582 9 H pz
126 0.529774 5 H s 170 0.528096 9 H py
Vector 153 Occ=0.000000D+00 E= 3.853891D+00
MO Center= -1.2D-01, -1.2D+00, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.542372 6 H s 102 -2.995438 4 C px
43 -2.951744 2 C s 119 -2.374752 4 C dxx
109 2.335280 4 C s 146 -2.067235 7 H s
120 1.833750 4 C dxy 39 1.631240 2 C s
123 -1.465730 4 C dyz 126 -1.458598 5 H s
Vector 154 Occ=0.000000D+00 E= 3.936428D+00
MO Center= -7.3D-01, -9.9D-01, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.532988 2 C s 14 -1.794917 1 C s
39 1.622558 2 C s 105 -1.069737 4 C s
136 0.781711 6 H s 25 -0.722571 1 C dxy
109 -0.713308 4 C s 176 -0.708567 10 H s
102 -0.674786 4 C px 177 -0.633447 10 H s
Vector 155 Occ=0.000000D+00 E= 3.964291D+00
MO Center= -5.4D-01, -7.6D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.267217 1 C s 11 -1.493046 1 C px
109 -1.225741 4 C s 146 -1.099808 7 H s
40 -1.054814 2 C px 105 1.044824 4 C s
10 -1.034123 1 C s 7 -0.977548 1 C px
157 -0.930887 8 H s 57 0.861028 2 C dyz
Vector 156 Occ=0.000000D+00 E= 3.999833D+00
MO Center= 4.1D-01, -1.8D+00, 5.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.501554 2 C s 14 -1.199703 1 C s
39 0.741310 2 C s 141 0.707086 6 H pz
131 0.671663 5 H pz 144 -0.625737 6 H pz
134 -0.620980 5 H pz 64 -0.605424 3 Cl s
130 0.601597 5 H py 57 -0.585832 2 C dyz
Vector 157 Occ=0.000000D+00 E= 4.027929D+00
MO Center= 6.8D-01, -1.7D+00, -2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.016133 2 C s 80 -1.623060 3 Cl s
109 -1.405948 4 C s 39 -1.049675 2 C s
46 0.954807 2 C pz 14 -0.943316 1 C s
121 -0.887011 4 C dxz 115 0.816970 4 C dxz
141 -0.715872 6 H pz 110 0.669830 4 C px
Vector 158 Occ=0.000000D+00 E= 4.045285D+00
MO Center= -1.1D+00, -6.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.027648 1 C s 43 -1.601793 2 C s
105 1.382567 4 C s 39 -1.279958 2 C s
42 -1.244695 2 C pz 64 1.049353 3 Cl s
176 -0.977916 10 H s 35 0.967265 2 C s
136 -0.924794 6 H s 46 -0.892329 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.057173D+00
MO Center= -7.6D-01, -3.9D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.437402 1 C s 43 -1.366739 2 C s
39 -1.091497 2 C s 11 -0.979151 1 C px
146 -0.910091 7 H s 106 -0.842166 4 C px
41 0.834601 2 C py 147 -0.816807 7 H s
6 0.764001 1 C s 105 0.757170 4 C s
Vector 160 Occ=0.000000D+00 E= 4.101341D+00
MO Center= -4.7D-01, -1.1D-01, -9.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.159708 2 C s 39 -1.801384 2 C s
41 1.659824 2 C py 105 1.516315 4 C s
14 -1.431601 1 C s 136 -1.139234 6 H s
40 1.065048 2 C px 176 -0.961775 10 H s
35 0.875868 2 C s 119 0.870521 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.113515D+00
MO Center= -1.8D-01, -7.1D-01, -7.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.764041 4 C s 39 -1.543097 2 C s
107 1.127172 4 C py 101 -1.074491 4 C s
157 0.941175 8 H s 13 -0.880366 1 C pz
14 -0.859674 1 C s 182 0.748302 10 H px
119 -0.711280 4 C dxx 136 0.711759 6 H s
Vector 162 Occ=0.000000D+00 E= 4.134133D+00
MO Center= -1.2D+00, -2.7D-02, -7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.198326 4 C s 41 1.070515 2 C py
42 -1.033106 2 C pz 13 0.762585 1 C pz
28 0.690815 1 C dyz 39 -0.680187 2 C s
151 0.679454 7 H pz 154 -0.665308 7 H pz
176 -0.557086 10 H s 26 -0.547423 1 C dxz
Vector 163 Occ=0.000000D+00 E= 4.147825D+00
MO Center= -7.5D-01, -3.9D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.610058 2 C s 10 1.401468 1 C s
40 1.189781 2 C px 41 -1.124306 2 C py
14 -1.052072 1 C s 12 0.882177 1 C py
39 -0.719883 2 C s 163 -0.716299 8 H py
13 0.703726 1 C pz 160 0.685704 8 H py
Vector 164 Occ=0.000000D+00 E= 4.211178D+00
MO Center= -5.1D-01, -1.1D+00, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.745127 2 C s 105 -1.752387 4 C s
10 -1.651239 1 C s 40 -1.267524 2 C px
107 -1.265650 4 C py 12 1.177226 1 C py
106 0.958738 4 C px 41 -0.913515 2 C py
35 -0.898552 2 C s 176 0.590758 10 H s
Vector 165 Occ=0.000000D+00 E= 4.283639D+00
MO Center= -3.0D-01, -9.2D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.386348 2 C s 43 3.194309 2 C s
105 -3.207289 4 C s 126 1.718264 5 H s
10 -1.559097 1 C s 136 1.519285 6 H s
103 1.341887 4 C py 11 -1.275080 1 C px
80 -1.085724 3 Cl s 109 -1.091024 4 C s
Vector 166 Occ=0.000000D+00 E= 4.312514D+00
MO Center= -1.3D+00, -7.3D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.923346 1 C s 14 2.148386 1 C s
64 -1.793584 3 Cl s 43 1.705317 2 C s
109 -1.666148 4 C s 136 1.475489 6 H s
156 -1.356005 8 H s 119 -1.276321 4 C dxx
166 -1.090228 9 H s 146 -1.076388 7 H s
Vector 167 Occ=0.000000D+00 E= 4.561281D+00
MO Center= -2.7D-01, -7.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.572583 1 C s 64 3.411846 3 Cl s
80 -2.960853 3 Cl s 43 2.509969 2 C s
63 1.979467 3 Cl s 93 -1.376055 3 Cl dyy
95 -1.343271 3 Cl dzz 90 -1.297485 3 Cl dxx
105 1.253435 4 C s 62 -1.102827 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.603522D+00
MO Center= 4.6D-01, 7.5D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.790635 3 Cl s 63 6.643562 3 Cl s
90 -4.186592 3 Cl dxx 93 -4.136125 3 Cl dyy
95 -4.128409 3 Cl dzz 43 -3.978084 2 C s
109 3.661112 4 C s 62 -3.581384 3 Cl s
84 -3.112844 3 Cl dxx 87 -3.121930 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838189D+00
MO Center= -2.1D-01, -8.4D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.551366 2 C px 7 1.378153 1 C px
43 -1.380547 2 C s 40 1.172405 2 C px
64 -0.980429 3 Cl s 80 0.978022 3 Cl s
24 0.947668 1 C dxx 6 0.933449 1 C s
103 -0.936583 4 C py 44 -0.872847 2 C px
Vector 170 Occ=0.000000D+00 E= 4.952157D+00
MO Center= 1.2D-01, -7.3D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.245252 2 C s 14 -2.282473 1 C s
109 -1.343649 4 C s 103 -1.255849 4 C py
37 -1.214600 2 C py 101 -1.131433 4 C s
56 1.060600 2 C dyy 119 -1.033591 4 C dxx
38 0.992308 2 C pz 177 -0.979578 10 H s
Vector 171 Occ=0.000000D+00 E= 4.993303D+00
MO Center= -2.9D-01, -1.2D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.984059 4 C px 9 0.978895 1 C pz
137 0.831849 6 H s 156 -0.832232 8 H s
110 -0.818160 4 C px 139 0.776225 6 H px
161 0.640406 8 H pz 127 -0.632260 5 H s
20 -0.625332 1 C dxz 157 0.561489 8 H s
Vector 172 Occ=0.000000D+00 E= 5.031282D+00
MO Center= -1.3D+00, -6.6D-01, -6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.221498 9 H s 8 1.175819 1 C py
22 -1.072862 1 C dyz 126 -0.973997 5 H s
64 -0.870633 3 Cl s 9 0.856191 1 C pz
109 -0.832093 4 C s 80 0.799907 3 Cl s
19 -0.762365 1 C dxy 55 0.652192 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.061937D+00
MO Center= -1.0D+00, -4.7D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.777813 2 C s 109 -2.248216 4 C s
146 -1.153196 7 H s 8 1.096062 1 C py
54 1.009978 2 C dxy 9 -0.935520 1 C pz
14 -0.883319 1 C s 102 0.850208 4 C px
55 -0.829769 2 C dxz 156 0.763492 8 H s
Vector 174 Occ=0.000000D+00 E= 8.714431D+00
MO Center= 2.7D-01, -9.7D-01, -3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.010154 2 C s 101 5.309627 4 C s
43 -4.724746 2 C s 35 3.933548 2 C s
105 3.522198 4 C s 14 2.509357 1 C s
116 -2.347589 4 C dyy 113 -2.335446 4 C dxx
118 -2.323135 4 C dzz 50 -2.280829 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.797601D+00
MO Center= -1.0D+00, -4.6D-01, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792515 1 C s 6 5.655916 1 C s
39 4.091503 2 C s 105 -3.359410 4 C s
18 -2.701750 1 C dxx 21 -2.692214 1 C dyy
23 -2.700088 1 C dzz 35 2.595599 2 C s
27 -2.171554 1 C dyy 24 -2.122105 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.837590D+00
MO Center= -2.9D-01, -7.6D-01, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.278374 2 C s 10 -5.322476 1 C s
105 -5.040053 4 C s 101 -3.799384 4 C s
6 -3.263279 1 C s 35 3.252835 2 C s
113 1.918804 4 C dxx 118 1.916103 4 C dzz
52 -1.869088 2 C dzz 116 1.876417 4 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441432D+01
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.016144 3 Cl s 63 4.805159 3 Cl s
61 -3.153932 3 Cl s 84 -2.579662 3 Cl dxx
87 -2.581941 3 Cl dyy 89 -2.581382 3 Cl dzz
90 -2.005471 3 Cl dxx 93 -1.994276 3 Cl dyy
95 -1.995931 3 Cl dzz 109 1.454281 4 C s
Vector 178 Occ=0.000000D+00 E= 2.613624D+01
MO Center= 5.3D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.574111 3 Cl pz 67 2.552101 3 Cl pz
69 -2.307490 3 Cl py 66 -2.287515 3 Cl py
73 -1.834723 3 Cl pz 72 1.641641 3 Cl py
43 1.426591 2 C s 109 -1.014491 4 C s
76 1.004893 3 Cl pz 75 -0.895262 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616281D+01
MO Center= 5.4D-01, 9.6D-01, 7.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.231724 3 Cl px 65 3.204619 3 Cl px
71 -2.304559 3 Cl px 74 1.262329 3 Cl px
69 -0.872616 3 Cl py 70 -0.874672 3 Cl pz
66 -0.865363 3 Cl py 67 -0.867449 3 Cl pz
72 0.623732 3 Cl py 73 0.625694 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.724289D+01
MO Center= 5.2D-01, 9.4D-01, 6.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.498400 3 Cl py 69 2.494580 3 Cl py
67 2.204630 3 Cl pz 70 2.200959 3 Cl pz
39 1.982654 2 C s 72 -1.939356 3 Cl py
73 -1.714927 3 Cl pz 75 1.402814 3 Cl py
43 -1.350394 2 C s 65 1.270308 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.464155D+01
MO Center= 4.5D-01, -1.3D+00, -2.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.209406 4 C s 101 5.631304 4 C s
39 5.239851 2 C s 43 -4.275690 2 C s
97 -4.019898 4 C s 14 2.862479 1 C s
116 -2.442865 4 C dyy 118 -2.438729 4 C dzz
113 -2.403002 4 C dxx 96 2.283108 4 C s
Vector 182 Occ=0.000000D+00 E= 3.500205D+01
MO Center= -1.3D+00, -3.5D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.285766 1 C s 6 5.402657 1 C s
39 4.608962 2 C s 2 -4.053946 1 C s
105 -2.675108 4 C s 18 -2.484233 1 C dxx
24 -2.489334 1 C dxx 21 -2.449036 1 C dyy
23 -2.458838 1 C dzz 27 -2.387480 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533808D+01
MO Center= -2.4D-01, -5.0D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.004269 2 C s 10 -5.908791 1 C s
105 -4.937609 4 C s 35 3.790200 2 C s
31 -3.698611 2 C s 43 -2.868022 2 C s
58 -2.869592 2 C dzz 53 -2.732505 2 C dxx
56 -2.732404 2 C dyy 109 2.478189 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214166D+02
MO Center= 5.4D-01, 9.6D-01, 7.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978686 3 Cl s 61 -1.764351 3 Cl s
59 -1.555373 3 Cl s 64 1.152235 3 Cl s
63 1.091293 3 Cl s 62 0.778710 3 Cl s
84 -0.619263 3 Cl dxx 87 -0.619708 3 Cl dyy
89 -0.619580 3 Cl dzz 90 -0.455267 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.975 0.975 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.964 0.969 0.992 0.930 0.918 0.983 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.905 0.986 0.989 0.985 0.972 0.983 0.858 0.860 0.975 0.907
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 40 40
overlap 0.859 0.879 0.937 0.630 0.626 0.615 0.911 0.709 0.635 0.675
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 50
overlap 0.636 0.897 0.961 0.973 0.985 0.972 0.986 0.988 0.987 0.871
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.869 0.992 0.965 0.968 0.979 0.950 0.964 0.993 0.992 0.983
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.981 0.701 0.728 0.887 0.989 0.659 0.715 0.868 0.907 0.940
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.922 0.847 0.898 0.889 0.875 0.953 0.980 0.989 0.999 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 0.992 0.997 0.993 0.993 0.984 0.990 0.990 0.989 0.992 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 0.990 0.997 0.986 0.994 0.993 0.993 0.994 0.990 0.990 0.990
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 0.997 0.997 0.994 0.997 0.971 0.922 0.871 0.932 0.877
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.861 0.974 0.994 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.999 0.980 0.971 0.990 0.964 0.996
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.973 0.996 0.994 0.989 0.982 0.970 0.883 0.819 0.886 0.981
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.685 0.773 0.973 0.992 0.851 0.859 0.945 0.944 0.983 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.992 0.987 0.986 0.979 0.932 0.925 0.876 0.986 0.995 0.822
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.813 0.999 0.984 0.963 0.966 0.989 0.974 0.984 0.971 0.776
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.744 0.915 0.944 0.954 0.918 0.922 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7563 (Exact = 0.7500)
center of mass
--------------
x = 0.05680157 y = 0.05981281 z = 0.18150959
moments of inertia (a.u.)
------------------
372.004165604758 -43.906236172380 -87.354137700808
-43.906236172380 307.186411571859 -110.043131062276
-87.354137700808 -110.043131062276 471.046223946731
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.327680 0.279838 1.283580 -1.891099
1 0 1 0 -0.603831 2.550880 -0.031975 -3.122736
1 0 0 1 -0.515209 -1.905649 -2.268783 3.659224
2 2 0 0 -23.787026 -75.661619 -74.053256 125.927850
2 1 1 0 -0.450666 -8.797401 -11.276605 19.623339
2 1 0 1 -0.242430 -23.723928 -23.872438 47.353936
2 0 2 0 -24.804930 -92.815584 -82.343589 150.354243
2 0 1 1 -0.982519 -28.674796 -26.175162 53.867439
2 0 0 2 -24.690403 -43.971695 -41.537782 60.819074
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.944750 -0.574186 -1.000964 -0.001803 -0.000291 0.001433
2 C -0.079078 -0.563800 -1.001686 0.002173 0.000840 -0.001426
3 Cl 1.011774 1.818380 1.354803 0.000792 0.000950 0.001397
4 C 1.047479 -3.007553 -0.327717 -0.000152 -0.002816 -0.002365
5 H -0.044865 -4.367073 0.734222 0.000294 -0.000227 0.000396
6 H 3.071667 -3.199194 -0.350663 -0.001981 0.001838 0.001791
7 H -3.689009 1.267365 -1.523626 0.000363 -0.000564 0.000014
8 H -3.649936 -1.063035 0.871613 -0.000176 0.000536 0.000640
9 H -3.610033 -1.977879 -2.360913 0.000202 -0.000599 -0.000695
10 H 0.689017 0.177858 -2.760869 0.000289 0.000333 -0.001186
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.91 |
----------------------------------------
| WALL | 0.06 | 35.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -578.04786878 -4.2D-04 0.00216 0.00068 0.05066 0.18998 2754.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51646 0.00142
2 Stretch 1 7 1.08686 -0.00064
3 Stretch 1 8 1.09000 0.00051
4 Stretch 1 9 1.09252 0.00080
5 Stretch 2 3 1.86476 0.00182
6 Stretch 2 4 1.46796 0.00027
7 Stretch 2 10 1.08897 0.00124
8 Stretch 4 5 1.08051 0.00020
9 Stretch 4 6 1.07601 -0.00216
10 Bend 1 2 3 108.17009 0.00024
11 Bend 1 2 4 113.75650 -0.00107
12 Bend 1 2 10 112.01012 0.00051
13 Bend 2 1 7 111.04196 -0.00010
14 Bend 2 1 8 110.08673 0.00010
15 Bend 2 1 9 108.93741 -0.00034
16 Bend 2 4 5 119.71246 0.00056
17 Bend 2 4 6 118.98354 -0.00099
18 Bend 3 2 4 107.89886 0.00014
19 Bend 3 2 10 102.26797 -0.00007
20 Bend 4 2 10 111.93824 0.00035
21 Bend 5 4 6 118.40323 0.00017
22 Bend 7 1 8 108.66773 -0.00004
23 Bend 7 1 9 108.97874 0.00014
24 Bend 8 1 9 109.09633 0.00025
25 Torsion 1 2 4 5 -21.97325 -0.00001
26 Torsion 1 2 4 6 177.60046 0.00082
27 Torsion 3 2 1 7 60.56875 0.00031
28 Torsion 3 2 1 8 -59.81839 0.00037
29 Torsion 3 2 1 9 -179.40564 0.00022
30 Torsion 3 2 4 5 98.03940 -0.00027
31 Torsion 3 2 4 6 -62.38689 0.00055
32 Torsion 4 2 1 7 -179.57195 -0.00001
33 Torsion 4 2 1 8 60.04091 0.00004
34 Torsion 4 2 1 9 -59.54634 -0.00011
35 Torsion 5 4 2 10 -150.19526 -0.00010
36 Torsion 6 4 2 10 49.37845 0.00072
37 Torsion 7 1 2 10 -51.38679 -0.00001
38 Torsion 8 1 2 10 -171.77393 0.00005
39 Torsion 9 1 2 10 68.63882 -0.00010
Restricting large step in mode 1 eval= 9.8D-05 step=-1.8D+00 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2753.6
Time prior to 1st pass: 2753.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0473232927 -7.34D+02 2.54D-04 9.26D-04 2776.0
2.12D-04 6.05D-04
d= 0,ls=0.0,diis 2 -578.0479776991 -6.54D-04 6.09D-05 2.75D-05 2798.4
5.89D-05 5.03D-05
d= 0,ls=0.0,diis 3 -578.0480524697 -7.48D-05 3.24D-05 4.84D-06 2820.8
3.18D-05 1.21D-05
d= 0,ls=0.0,diis 4 -578.0480674629 -1.50D-05 1.62D-05 5.34D-06 2843.2
1.93D-05 6.54D-06
d= 0,ls=0.0,diis 5 -578.0480727347 -5.27D-06 6.40D-06 1.26D-07 2865.6
7.22D-06 2.33D-07
d= 0,ls=0.0,diis 6 -578.0480730771 -3.42D-07 2.10D-06 4.84D-08 2888.0
2.10D-06 4.57D-08
Total DFT energy = -578.048073077116
One electron energy = -1102.769400011437
Coulomb energy = 415.227016457595
Exchange-Corr. energy = -46.664420196728
Nuclear repulsion energy = 156.158730673455
Numeric. integr. density = 40.999985297707
Total iterative time = 134.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026542D+02
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411435 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061575D+01
MO Center= -4.5D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566540 2 C s 31 0.453163 2 C s
39 0.072890 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056958D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566443 4 C s 97 0.453592 4 C s
105 0.049404 4 C s 101 0.031357 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054745D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453572 1 C s
10 0.053675 1 C s 6 0.030722 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795926D+00
MO Center= 5.2D-01, 9.5D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615730 3 Cl s 61 0.498400 3 Cl s
60 -0.327516 3 Cl s 59 -0.121972 3 Cl s
64 0.025031 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522079D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.925502 3 Cl py 67 0.772575 3 Cl pz
65 0.283079 3 Cl px 69 0.250909 3 Cl py
70 0.209450 3 Cl pz 68 0.076749 3 Cl px
72 0.034193 3 Cl py 73 0.028800 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514637D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.758010 3 Cl py 65 0.747804 3 Cl px
67 0.633595 3 Cl pz 69 -0.205389 3 Cl py
68 0.202626 3 Cl px 70 0.171680 3 Cl pz
71 0.027026 3 Cl px 72 -0.027159 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514282D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.946426 3 Cl px 67 -0.732144 3 Cl pz
66 0.321704 3 Cl py 68 0.256440 3 Cl px
70 -0.198375 3 Cl pz 69 0.087169 3 Cl py
71 0.034110 3 Cl px 73 -0.026410 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.657067D-01
MO Center= 9.9D-02, 6.5D-02, 1.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.426699 3 Cl s 35 0.311448 2 C s
62 -0.249306 3 Cl s 101 0.165884 4 C s
6 0.148562 1 C s 64 0.137816 3 Cl s
61 -0.129663 3 Cl s 31 -0.108881 2 C s
105 0.090247 4 C s 80 0.088637 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.583719D-01
MO Center= -6.9D-04, 4.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.497503 3 Cl s 62 -0.289987 3 Cl s
6 -0.217434 1 C s 101 -0.206427 4 C s
64 0.194533 3 Cl s 35 -0.166807 2 C s
61 -0.151155 3 Cl s 105 -0.099672 4 C s
109 -0.094744 4 C s 43 0.089562 2 C s
Vector 11 Occ=1.000000D+00 E=-7.964220D-01
MO Center= -5.1D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341530 4 C s 6 0.332754 1 C s
105 -0.165555 4 C s 10 0.130895 1 C s
97 0.119021 4 C s 2 -0.118098 1 C s
36 -0.098128 2 C px 1 -0.077133 1 C s
96 0.076858 4 C s 135 -0.069411 6 H s
Vector 12 Occ=1.000000D+00 E=-6.742501D-01
MO Center= -8.5D-02, -6.0D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335701 2 C s 101 -0.206296 4 C s
6 -0.159432 1 C s 63 -0.157946 3 Cl s
176 0.117913 10 H s 105 -0.111174 4 C s
175 0.111543 10 H s 31 -0.102362 2 C s
64 -0.097949 3 Cl s 103 0.095679 4 C py
Vector 13 Occ=1.000000D+00 E=-5.615342D-01
MO Center= -2.9D-02, -7.5D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.190491 4 C px 43 0.180040 2 C s
136 0.154272 6 H s 38 -0.143331 2 C pz
98 0.132232 4 C px 135 0.113397 6 H s
42 -0.106960 2 C pz 146 0.103056 7 H s
9 -0.097601 1 C pz 106 0.096399 4 C px
Vector 14 Occ=1.000000D+00 E=-5.247199D-01
MO Center= -6.1D-01, -2.1D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.161275 3 Cl s 8 0.159186 1 C py
166 -0.151203 9 H s 75 -0.148774 3 Cl py
9 0.133943 1 C pz 76 -0.133041 3 Cl pz
37 0.131016 2 C py 38 0.115927 2 C pz
74 -0.116130 3 Cl px 165 -0.113477 9 H s
Vector 15 Occ=1.000000D+00 E=-5.138320D-01
MO Center= -2.2D-01, -1.0D+00, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.205260 4 C py 126 -0.172933 5 H s
36 0.140399 2 C px 99 0.139358 4 C py
125 -0.127761 5 H s 156 0.119274 8 H s
7 -0.117128 1 C px 107 0.109000 4 C py
37 -0.108338 2 C py 75 -0.098101 3 Cl py
Vector 16 Occ=1.000000D+00 E=-4.509070D-01
MO Center= -2.7D-01, -4.8D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181938 2 C px 7 0.171444 1 C px
75 0.166765 3 Cl py 102 0.146971 4 C px
40 -0.142989 2 C px 76 0.134817 3 Cl pz
136 0.120289 6 H s 32 -0.116694 2 C px
106 0.116996 4 C px 3 0.114041 1 C px
Vector 17 Occ=1.000000D+00 E=-4.471557D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.166572 8 H s 8 0.158038 1 C py
43 -0.156663 2 C s 76 0.152263 3 Cl pz
9 -0.146828 1 C pz 146 0.137858 7 H s
12 0.131556 1 C py 37 -0.129092 2 C py
155 -0.124239 8 H s 103 0.121298 4 C py
Vector 18 Occ=1.000000D+00 E=-4.393904D-01
MO Center= -6.3D-01, -2.8D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.199592 3 Cl py 166 -0.153760 9 H s
8 0.148930 1 C py 9 0.133386 1 C pz
66 -0.128193 3 Cl py 102 -0.126996 4 C px
76 0.121284 3 Cl pz 12 0.116926 1 C py
165 -0.111231 9 H s 146 0.108940 7 H s
Vector 19 Occ=1.000000D+00 E=-3.661567D-01
MO Center= 4.1D-01, 6.6D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.362147 3 Cl px 75 -0.267315 3 Cl py
76 0.265322 3 Cl pz 77 0.245522 3 Cl px
65 -0.222876 3 Cl px 78 -0.195519 3 Cl py
79 0.171728 3 Cl pz 71 0.169311 3 Cl px
66 0.164245 3 Cl py 67 -0.163876 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.588981D-01
MO Center= 4.0D-01, 7.7D-01, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.376072 3 Cl px 76 -0.330154 3 Cl pz
77 0.259739 3 Cl px 79 -0.232501 3 Cl pz
65 -0.231331 3 Cl px 67 0.202251 3 Cl pz
75 0.180772 3 Cl py 71 0.176475 3 Cl px
73 -0.154023 3 Cl pz 176 -0.139169 10 H s
Vector 21 Occ=1.000000D+00 E=-2.882661D-01
MO Center= 5.1D-01, -1.1D+00, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.357244 4 C pz 104 0.325452 4 C pz
75 0.266644 3 Cl py 100 0.212870 4 C pz
107 0.191043 4 C py 78 0.188963 3 Cl py
80 -0.181940 3 Cl s 43 0.178366 2 C s
103 0.175004 4 C py 66 -0.158362 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.015735D-03
MO Center= -6.9D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.602998 1 C s 109 3.355197 4 C s
43 -2.522636 2 C s 178 -1.681269 10 H s
168 -1.519543 9 H s 128 -1.302004 5 H s
44 1.144755 2 C px 138 -1.033298 6 H s
46 -0.926057 2 C pz 148 -0.882082 7 H s
Vector 23 Occ=0.000000D+00 E= 1.353884D-02
MO Center= -4.3D-01, -1.1D+00, -6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.912352 2 C s 14 -3.818053 1 C s
178 -3.491223 10 H s 128 2.341705 5 H s
109 -1.678708 4 C s 158 1.278026 8 H s
46 -0.872903 2 C pz 45 0.751070 2 C py
168 0.668257 9 H s 15 -0.637674 1 C px
Vector 24 Occ=0.000000D+00 E= 1.587994D-02
MO Center= 2.0D-01, -1.2D+00, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.208033 1 C s 109 -3.221663 4 C s
138 3.011416 6 H s 148 -2.003880 7 H s
128 1.196712 5 H s 168 -1.055470 9 H s
110 -1.007912 4 C px 158 -0.926784 8 H s
16 0.587223 1 C py 43 -0.580735 2 C s
Vector 25 Occ=0.000000D+00 E= 3.070356D-02
MO Center= -2.0D+00, -8.2D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.186044 9 H s 158 -2.696606 8 H s
148 -2.255134 7 H s 43 1.611884 2 C s
138 -1.257585 6 H s 17 1.075312 1 C pz
16 1.044506 1 C py 128 1.048590 5 H s
44 -0.831040 2 C px 110 0.816709 4 C px
Vector 26 Occ=0.000000D+00 E= 3.913475D-02
MO Center= -8.4D-03, -8.1D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.904911 2 C s 14 -4.946133 1 C s
138 4.140535 6 H s 109 -3.721024 4 C s
128 -3.522533 5 H s 178 -3.238278 10 H s
80 -2.616990 3 Cl s 110 -1.837501 4 C px
111 -1.637490 4 C py 148 1.617135 7 H s
Vector 27 Occ=0.000000D+00 E= 4.808105D-02
MO Center= -5.0D-01, 2.0D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.125632 2 C s 109 -7.691992 4 C s
148 4.006353 7 H s 158 -3.558325 8 H s
14 -3.133362 1 C s 80 2.706419 3 Cl s
128 2.466063 5 H s 45 -2.453159 2 C py
110 2.130309 4 C px 16 -1.467614 1 C py
Vector 28 Occ=0.000000D+00 E= 4.887601D-02
MO Center= -2.1D-01, 1.5D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.422842 5 H s 138 -3.204584 6 H s
80 -3.174721 3 Cl s 14 3.038089 1 C s
148 2.483298 7 H s 158 -2.419128 8 H s
46 2.258921 2 C pz 110 1.963669 4 C px
168 -1.600301 9 H s 16 -1.485162 1 C py
Vector 29 Occ=0.000000D+00 E= 7.295828D-02
MO Center= 1.5D-01, -5.6D-01, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.558920 2 C s 109 -10.947881 4 C s
14 -9.257409 1 C s 178 3.722422 10 H s
168 -3.557204 9 H s 15 -3.459601 1 C px
45 -3.476540 2 C py 46 3.311833 2 C pz
111 -2.798499 4 C py 44 -2.568639 2 C px
Vector 30 Occ=0.000000D+00 E= 8.536633D-02
MO Center= -4.5D-01, -5.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.292391 4 C s 43 8.122289 2 C s
45 -4.766593 2 C py 14 -3.186764 1 C s
111 -2.940402 4 C py 158 2.621030 8 H s
16 2.322982 1 C py 80 1.857634 3 Cl s
148 -1.497639 7 H s 110 1.270327 4 C px
Vector 31 Occ=0.000000D+00 E= 9.080313D-02
MO Center= -6.4D-01, -3.7D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.035181 2 C s 14 -11.790876 1 C s
44 -5.376750 2 C px 15 -4.757431 1 C px
109 -2.660793 4 C s 80 -2.316197 3 Cl s
178 1.892761 10 H s 148 -1.470068 7 H s
168 -1.362858 9 H s 46 1.315496 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.060747D-01
MO Center= -1.0D-01, 3.1D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.600378 2 C s 109 -11.024873 4 C s
14 -6.868486 1 C s 45 -4.451723 2 C py
111 -3.602086 4 C py 168 3.415958 9 H s
15 -2.877844 1 C px 17 2.342864 1 C pz
16 2.310795 1 C py 158 -2.230010 8 H s
Vector 33 Occ=0.000000D+00 E= 1.122771D-01
MO Center= 1.2D-01, -2.5D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.871297 2 C s 14 -3.513672 1 C s
128 -3.269635 5 H s 44 -2.568045 2 C px
158 2.378135 8 H s 45 2.357134 2 C py
109 2.183200 4 C s 80 -2.050692 3 Cl s
111 -1.894313 4 C py 16 -1.577295 1 C py
Vector 34 Occ=0.000000D+00 E= 1.257116D-01
MO Center= -4.1D-01, -1.1D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.936181 4 C s 43 -11.618845 2 C s
14 -10.963944 1 C s 46 -7.836388 2 C pz
44 -7.427277 2 C px 45 6.286370 2 C py
80 5.544691 3 Cl s 158 -5.077580 8 H s
17 4.730925 1 C pz 111 4.653073 4 C py
Vector 35 Occ=0.000000D+00 E= 1.286335D-01
MO Center= 6.5D-01, -2.4D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.272286 4 C s 44 -6.357085 2 C px
14 -6.055765 1 C s 43 -4.131090 2 C s
112 -2.337318 4 C pz 80 2.314767 3 Cl s
81 2.224062 3 Cl px 111 2.084519 4 C py
15 -2.012417 1 C px 128 1.402919 5 H s
Vector 36 Occ=0.000000D+00 E= 1.302132D-01
MO Center= -5.6D-01, -7.1D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.888475 1 C s 44 9.357609 2 C px
111 -4.990743 4 C py 109 -4.885101 4 C s
128 -4.264516 5 H s 15 3.726684 1 C px
43 -3.699571 2 C s 178 -2.836839 10 H s
112 2.793196 4 C pz 46 -2.536650 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.320116D-01
MO Center= 1.1D-01, -1.5D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.252265 2 C s 80 -11.492702 3 Cl s
14 -8.796223 1 C s 46 6.563129 2 C pz
45 4.739131 2 C py 109 -4.753432 4 C s
15 -3.558908 1 C px 83 3.483166 3 Cl pz
17 -2.676210 1 C pz 112 -2.527926 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364091D-01
MO Center= -1.3D-01, -1.6D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.992753 2 C px 109 -4.525622 4 C s
128 -4.010199 5 H s 168 4.001502 9 H s
111 -3.955150 4 C py 110 -3.103808 4 C px
138 2.576594 6 H s 15 2.458543 1 C px
105 1.945171 4 C s 158 1.885820 8 H s
Vector 39 Occ=0.000000D+00 E= 1.497447D-01
MO Center= -3.3D-01, -6.5D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.096768 1 C s 43 -7.989358 2 C s
178 6.459388 10 H s 46 4.463537 2 C pz
128 -3.602707 5 H s 109 -3.440684 4 C s
44 3.260537 2 C px 111 -3.069619 4 C py
15 2.457476 1 C px 45 -2.378319 2 C py
Vector 40 Occ=0.000000D+00 E= 1.508110D-01
MO Center= -4.8D-02, -6.2D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.703427 2 C s 138 -6.632959 6 H s
148 6.363846 7 H s 110 6.288572 4 C px
16 -4.104000 1 C py 109 -3.960740 4 C s
14 -3.750979 1 C s 15 3.098214 1 C px
111 -3.107400 4 C py 158 1.781531 8 H s
Vector 41 Occ=0.000000D+00 E= 1.601668D-01
MO Center= 3.8D-01, -7.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.794177 4 C s 14 -11.343886 1 C s
44 -6.793761 2 C px 43 -6.717218 2 C s
46 4.577781 2 C pz 178 4.464049 10 H s
111 3.826216 4 C py 15 -3.576790 1 C px
138 -3.568471 6 H s 148 -3.208012 7 H s
Vector 42 Occ=0.000000D+00 E= 1.698914D-01
MO Center= -2.8D-01, -1.1D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.507292 2 C s 14 -22.507527 1 C s
138 8.236352 6 H s 110 -7.152142 4 C px
128 -6.903886 5 H s 109 -6.224465 4 C s
15 -5.432939 1 C px 178 -3.354126 10 H s
112 3.164460 4 C pz 158 3.048944 8 H s
Vector 43 Occ=0.000000D+00 E= 1.835713D-01
MO Center= -9.5D-01, -9.5D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.117908 2 C s 109 -29.152776 4 C s
14 -10.860428 1 C s 110 8.056647 4 C px
45 -6.897679 2 C py 148 6.503624 7 H s
46 5.454695 2 C pz 128 4.897601 5 H s
111 -4.707541 4 C py 158 -4.683233 8 H s
Vector 44 Occ=0.000000D+00 E= 1.888588D-01
MO Center= -1.2D+00, -6.3D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.734337 2 C s 14 -18.612341 1 C s
80 -11.782372 3 Cl s 109 -8.378901 4 C s
168 7.145332 9 H s 44 -5.824273 2 C px
46 3.835671 2 C pz 158 -3.805964 8 H s
17 3.780132 1 C pz 15 -3.616348 1 C px
Vector 45 Occ=0.000000D+00 E= 2.155959D-01
MO Center= -7.2D-01, -4.4D-01, -3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.015569 4 C s 43 -10.549749 2 C s
45 6.121448 2 C py 46 -4.458766 2 C pz
178 -4.204508 10 H s 111 3.631658 4 C py
14 3.238122 1 C s 147 -2.494205 7 H s
177 -2.091780 10 H s 127 1.888061 5 H s
Vector 46 Occ=0.000000D+00 E= 2.283122D-01
MO Center= -7.7D-01, -9.3D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.728182 2 C s 14 -20.070302 1 C s
109 -11.506516 4 C s 44 -9.348702 2 C px
15 -5.322405 1 C px 110 4.228314 4 C px
127 3.221317 5 H s 128 2.765696 5 H s
178 2.539631 10 H s 39 -2.463927 2 C s
Vector 47 Occ=0.000000D+00 E= 2.363216D-01
MO Center= -3.0D-01, 2.2D-02, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.576997 3 Cl s 109 -17.013957 4 C s
45 -9.044321 2 C py 46 -4.552507 2 C pz
83 -3.777375 3 Cl pz 82 -3.663357 3 Cl py
64 -3.556760 3 Cl s 167 -3.198794 9 H s
168 -3.172201 9 H s 111 -3.088418 4 C py
Vector 48 Occ=0.000000D+00 E= 2.478209D-01
MO Center= -1.9D-02, -7.5D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.720479 2 C s 80 -6.442719 3 Cl s
110 5.424720 4 C px 109 -5.004509 4 C s
137 -4.257937 6 H s 138 -4.073260 6 H s
105 3.093349 4 C s 46 3.035848 2 C pz
147 2.897628 7 H s 14 2.479669 1 C s
Vector 49 Occ=0.000000D+00 E= 2.720513D-01
MO Center= 1.6D-01, -7.8D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.106820 2 C s 14 -15.378788 1 C s
109 -7.382333 4 C s 80 -7.130201 3 Cl s
177 -4.415090 10 H s 110 -4.046247 4 C px
15 -3.739184 1 C px 111 -3.042653 4 C py
16 2.867381 1 C py 44 2.733314 2 C px
Vector 50 Occ=0.000000D+00 E= 2.969920D-01
MO Center= -1.9D-01, -6.0D-01, -1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.806692 1 C s 109 -8.375099 4 C s
43 -4.892818 2 C s 44 4.906412 2 C px
15 4.800763 1 C px 45 -4.417263 2 C py
39 -3.806529 2 C s 105 3.814124 4 C s
110 3.643651 4 C px 111 -3.179696 4 C py
Vector 51 Occ=0.000000D+00 E= 3.041038D-01
MO Center= -6.7D-01, -2.8D-01, -4.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.338617 2 C s 14 -23.048458 1 C s
109 -12.695015 4 C s 10 -9.101658 1 C s
39 8.141604 2 C s 178 -4.659757 10 H s
147 3.663352 7 H s 148 3.658688 7 H s
105 -3.479884 4 C s 177 -3.308366 10 H s
Vector 52 Occ=0.000000D+00 E= 3.386906D-01
MO Center= -7.5D-01, -3.9D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.469474 2 C s 109 -22.608461 4 C s
80 -17.864650 3 Cl s 14 8.033699 1 C s
46 6.424969 2 C pz 157 -5.946647 8 H s
177 -5.810840 10 H s 111 -5.133457 4 C py
167 -3.895283 9 H s 147 -3.530893 7 H s
Vector 53 Occ=0.000000D+00 E= 4.168090D-01
MO Center= -5.5D-01, -5.2D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.278858 4 C s 10 -5.551848 1 C s
14 -3.246924 1 C s 101 -2.506360 4 C s
167 2.367091 9 H s 44 -2.010185 2 C px
6 1.985167 1 C s 168 1.710143 9 H s
16 1.684034 1 C py 110 1.520206 4 C px
Vector 54 Occ=0.000000D+00 E= 4.214007D-01
MO Center= 1.5D-01, 2.8D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.637893 2 C s 14 -6.805154 1 C s
105 -5.561142 4 C s 109 -4.722841 4 C s
10 -4.608882 1 C s 80 -4.226951 3 Cl s
44 -2.360107 2 C px 39 -2.276576 2 C s
46 2.131992 2 C pz 101 2.103266 4 C s
Vector 55 Occ=0.000000D+00 E= 4.376988D-01
MO Center= -3.8D-01, 3.3D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.566266 2 C s 105 -4.206647 4 C s
46 3.696740 2 C pz 39 3.557742 2 C s
64 -3.491890 3 Cl s 110 2.914865 4 C px
80 -2.787080 3 Cl s 44 -2.692946 2 C px
157 -2.578442 8 H s 138 -2.419642 6 H s
Vector 56 Occ=0.000000D+00 E= 4.460558D-01
MO Center= -1.6D-01, -5.1D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.727463 4 C s 43 -12.463574 2 C s
14 7.228631 1 C s 10 6.108534 1 C s
45 4.461253 2 C py 111 3.137238 4 C py
147 -3.044730 7 H s 137 -2.653186 6 H s
178 -2.307627 10 H s 148 -2.244437 7 H s
Vector 57 Occ=0.000000D+00 E= 4.535084D-01
MO Center= 9.9D-02, -3.4D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.334781 2 C s 109 -7.873550 4 C s
39 -4.255299 2 C s 128 3.690073 5 H s
110 3.186142 4 C px 105 2.895316 4 C s
10 2.479294 1 C s 127 2.344632 5 H s
64 2.024959 3 Cl s 17 1.927866 1 C pz
Vector 58 Occ=0.000000D+00 E= 4.774762D-01
MO Center= -1.7D-01, -1.1D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.959595 2 C s 105 -6.138783 4 C s
39 4.479189 2 C s 10 -3.880096 1 C s
17 2.358496 1 C pz 64 -2.353457 3 Cl s
158 -1.997132 8 H s 101 1.907313 4 C s
128 -1.899105 5 H s 42 1.835848 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.917188D-01
MO Center= -1.8D-01, 6.6D-01, 6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.368715 1 C s 109 6.191727 4 C s
39 -4.160842 2 C s 14 -3.166412 1 C s
43 -2.848263 2 C s 44 -2.862079 2 C px
80 1.997369 3 Cl s 6 -1.808298 1 C s
78 -1.650490 3 Cl py 45 1.403755 2 C py
Vector 60 Occ=0.000000D+00 E= 4.999109D-01
MO Center= 4.6D-01, 3.5D-01, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.258254 1 C s 109 3.477075 4 C s
138 -2.215348 6 H s 43 -2.097583 2 C s
77 -2.044869 3 Cl px 80 1.844347 3 Cl s
110 1.809088 4 C px 137 -1.794497 6 H s
148 1.792412 7 H s 16 -1.574519 1 C py
Vector 61 Occ=0.000000D+00 E= 5.072824D-01
MO Center= -2.4D-01, -7.6D-02, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.820511 2 C s 39 -11.215433 2 C s
10 8.629786 1 C s 14 -8.656066 1 C s
109 -8.135654 4 C s 46 7.642858 2 C pz
80 -6.013994 3 Cl s 178 3.685087 10 H s
44 -3.400905 2 C px 35 3.188082 2 C s
Vector 62 Occ=0.000000D+00 E= 5.242776D-01
MO Center= 3.3D-02, -3.4D-01, -2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541428 2 C s 14 -12.086945 1 C s
80 -5.341566 3 Cl s 105 -4.370068 4 C s
109 3.342818 4 C s 15 -2.572915 1 C px
177 -2.299562 10 H s 178 -2.299190 10 H s
44 -2.277845 2 C px 10 2.152796 1 C s
Vector 63 Occ=0.000000D+00 E= 5.279115D-01
MO Center= 4.0D-01, -3.8D-01, -1.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.704210 2 C s 14 -6.827975 1 C s
105 -3.827196 4 C s 44 -3.787124 2 C px
109 3.288804 4 C s 111 2.371403 4 C py
45 2.028495 2 C py 35 -2.005948 2 C s
107 -1.913339 4 C py 80 -1.730055 3 Cl s
Vector 64 Occ=0.000000D+00 E= 5.425056D-01
MO Center= 2.4D-01, -1.0D+00, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.998107 4 C s 105 5.942420 4 C s
43 3.137403 2 C s 138 3.151784 6 H s
101 -2.229530 4 C s 110 -2.066916 4 C px
45 -1.687071 2 C py 16 1.629001 1 C py
122 -1.400913 4 C dyy 168 1.405800 9 H s
Vector 65 Occ=0.000000D+00 E= 5.536817D-01
MO Center= -3.3D-01, -4.0D-01, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.512162 2 C s 10 -6.263550 1 C s
14 3.488426 1 C s 177 -3.056275 10 H s
35 -2.619680 2 C s 43 2.262940 2 C s
158 -2.197013 8 H s 80 -2.174209 3 Cl s
12 1.913262 1 C py 16 -1.919074 1 C py
Vector 66 Occ=0.000000D+00 E= 5.730612D-01
MO Center= -1.2D-01, -8.3D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -7.023606 4 C s 80 6.629982 3 Cl s
10 -5.818229 1 C s 14 -5.168718 1 C s
39 4.917096 2 C s 64 -4.276781 3 Cl s
127 3.224385 5 H s 15 -2.226886 1 C px
137 2.205078 6 H s 101 1.801298 4 C s
Vector 67 Occ=0.000000D+00 E= 5.775065D-01
MO Center= -8.5D-01, -7.8D-01, -8.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.012048 2 C s 14 -9.940077 1 C s
39 -6.700058 2 C s 10 -5.331792 1 C s
109 -4.695729 4 C s 167 3.581702 9 H s
44 -2.926991 2 C px 13 2.139150 1 C pz
15 -2.144126 1 C px 6 2.004628 1 C s
Vector 68 Occ=0.000000D+00 E= 5.848400D-01
MO Center= 1.5D-01, -1.0D+00, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.020222 2 C s 105 -5.095936 4 C s
10 3.846907 1 C s 14 -2.693227 1 C s
80 -2.493593 3 Cl s 109 -2.472134 4 C s
137 2.461403 6 H s 39 2.353848 2 C s
128 -2.107386 5 H s 168 2.003474 9 H s
Vector 69 Occ=0.000000D+00 E= 5.915621D-01
MO Center= -1.2D+00, 1.2D-01, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.935476 2 C s 10 -5.309053 1 C s
14 -3.871283 1 C s 39 3.329101 2 C s
147 3.208669 7 H s 148 -2.796855 7 H s
12 -2.694445 1 C py 105 -2.640832 4 C s
11 2.039124 1 C px 177 -2.037761 10 H s
Vector 70 Occ=0.000000D+00 E= 6.107127D-01
MO Center= -1.3D+00, -7.0D-01, 9.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.268052 2 C s 14 5.578769 1 C s
157 -3.904818 8 H s 43 -3.498831 2 C s
105 -3.197649 4 C s 80 -3.014237 3 Cl s
13 2.967749 1 C pz 158 2.869271 8 H s
10 2.572786 1 C s 15 2.527995 1 C px
Vector 71 Occ=0.000000D+00 E= 6.122419D-01
MO Center= -6.2D-01, -2.2D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.201791 4 C s 43 4.915205 2 C s
14 -3.907356 1 C s 80 3.184293 3 Cl s
105 -3.195803 4 C s 39 -2.972813 2 C s
44 -2.581506 2 C px 110 2.477930 4 C px
167 -2.290807 9 H s 127 2.207285 5 H s
Vector 72 Occ=0.000000D+00 E= 6.205029D-01
MO Center= 2.5D-01, -6.7D-01, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.004724 1 C s 109 -3.732095 4 C s
137 -3.242639 6 H s 43 2.556846 2 C s
106 2.465716 4 C px 167 -2.129600 9 H s
10 2.118401 1 C s 44 1.901707 2 C px
105 1.890798 4 C s 64 -1.742670 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.284705D-01
MO Center= -2.2D-01, -2.0D-01, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.701065 2 C s 39 15.030447 2 C s
14 -12.396003 1 C s 109 -11.428613 4 C s
10 -9.719277 1 C s 177 -5.627436 10 H s
64 -5.177559 3 Cl s 105 -4.114172 4 C s
11 -3.325384 1 C px 35 -3.125241 2 C s
Vector 74 Occ=0.000000D+00 E= 6.571457D-01
MO Center= 1.0D-01, -1.1D+00, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.126973 2 C s 14 9.837790 1 C s
80 3.946103 3 Cl s 44 2.988963 2 C px
127 -2.944511 5 H s 137 2.789472 6 H s
110 -2.500268 4 C px 10 2.438335 1 C s
64 -2.300097 3 Cl s 106 -2.188443 4 C px
Vector 75 Occ=0.000000D+00 E= 6.699550D-01
MO Center= -1.9D-01, -1.6D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.918868 2 C s 109 -11.799292 4 C s
10 10.560999 1 C s 64 -7.756276 3 Cl s
157 -4.520002 8 H s 40 3.679193 2 C px
177 -3.305672 10 H s 105 -2.933468 4 C s
167 -2.812111 9 H s 63 2.763753 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.919156D-01
MO Center= 5.8D-02, -5.9D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.560138 4 C s 105 10.010134 4 C s
39 -8.508474 2 C s 80 8.017315 3 Cl s
45 -5.087750 2 C py 41 4.429234 2 C py
107 4.338007 4 C py 64 -3.921517 3 Cl s
10 -3.652258 1 C s 40 -2.793750 2 C px
Vector 77 Occ=0.000000D+00 E= 7.332865D-01
MO Center= -4.9D-01, -2.4D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.267242 2 C s 80 -10.800701 3 Cl s
109 -10.833823 4 C s 14 9.025380 1 C s
39 -7.362280 2 C s 46 4.164678 2 C pz
157 -4.084884 8 H s 64 3.952390 3 Cl s
105 3.962405 4 C s 35 2.964212 2 C s
Vector 78 Occ=0.000000D+00 E= 7.400152D-01
MO Center= -5.6D-01, -5.1D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.792713 2 C s 39 -17.909480 2 C s
14 -14.339087 1 C s 109 -9.375285 4 C s
10 9.136934 1 C s 105 5.135787 4 C s
35 4.715630 2 C s 40 3.389797 2 C px
11 3.195879 1 C px 15 -3.097635 1 C px
Vector 79 Occ=0.000000D+00 E= 7.939679D-01
MO Center= -1.7D-01, -2.8D-02, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.724070 2 C s 39 -9.635509 2 C s
14 -8.878669 1 C s 10 4.760557 1 C s
80 -3.188910 3 Cl s 35 2.704727 2 C s
105 2.451662 4 C s 64 2.105312 3 Cl s
11 2.026217 1 C px 15 -2.020081 1 C px
Vector 80 Occ=0.000000D+00 E= 8.103804D-01
MO Center= -1.9D-01, -5.2D-01, -4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.076796 2 C s 39 -4.480696 2 C s
109 -3.922727 4 C s 105 3.406010 4 C s
14 -2.872253 1 C s 106 2.506011 4 C px
40 -2.196727 2 C px 12 -2.122109 1 C py
136 -1.839412 6 H s 107 1.655868 4 C py
Vector 81 Occ=0.000000D+00 E= 8.539705D-01
MO Center= -3.4D-01, -4.2D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.135033 2 C s 10 4.843941 1 C s
14 -4.668558 1 C s 39 -3.465186 2 C s
105 -2.018120 4 C s 6 -1.656502 1 C s
11 1.154237 1 C px 15 -1.097309 1 C px
101 1.078595 4 C s 110 -1.022676 4 C px
Vector 82 Occ=0.000000D+00 E= 8.760495D-01
MO Center= 2.0D-01, 2.2D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.945658 3 Cl s 39 -6.271869 2 C s
43 5.982969 2 C s 80 -4.047101 3 Cl s
63 -2.958247 3 Cl s 105 -2.887645 4 C s
10 2.501773 1 C s 90 -1.865819 3 Cl dxx
35 1.582261 2 C s 109 1.539156 4 C s
Vector 83 Occ=0.000000D+00 E= 9.064542D-01
MO Center= -4.6D-01, -7.8D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.523390 2 C s 10 2.319722 1 C s
109 2.215757 4 C s 39 -2.184216 2 C s
40 2.038630 2 C px 106 -1.604212 4 C px
44 -1.523254 2 C px 14 -1.454865 1 C s
41 -1.415995 2 C py 136 1.411333 6 H s
Vector 84 Occ=0.000000D+00 E= 9.520617D-01
MO Center= -4.7D-01, -8.9D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.868913 1 C s 43 -5.881660 2 C s
109 4.309886 4 C s 39 -2.706745 2 C s
40 2.555026 2 C px 106 -1.623740 4 C px
11 1.603481 1 C px 6 -1.519200 1 C s
80 1.487834 3 Cl s 136 1.362127 6 H s
Vector 85 Occ=0.000000D+00 E= 9.818933D-01
MO Center= 2.3D-01, -1.1D+00, -8.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.176707 2 C s 105 -3.946033 4 C s
43 -3.735310 2 C s 109 3.604743 4 C s
64 -3.009968 3 Cl s 10 2.527782 1 C s
40 1.429169 2 C px 106 1.420255 4 C px
35 -1.255373 2 C s 126 1.073805 5 H s
Vector 86 Occ=0.000000D+00 E= 1.013729D+00
MO Center= -3.4D-01, -5.2D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.884573 2 C s 42 4.711585 2 C pz
105 -4.735005 4 C s 41 -3.381497 2 C py
43 -2.987119 2 C s 106 2.796321 4 C px
40 -2.666137 2 C px 176 2.552164 10 H s
177 2.000066 10 H s 64 -1.799353 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.033295D+00
MO Center= -2.8D-01, -9.0D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.538695 3 Cl s 10 3.479708 1 C s
39 -3.385257 2 C s 43 2.958242 2 C s
105 2.713686 4 C s 41 1.875859 2 C py
107 1.796775 4 C py 46 1.531212 2 C pz
6 -1.517028 1 C s 14 -1.523017 1 C s
Vector 88 Occ=0.000000D+00 E= 1.063125D+00
MO Center= -1.6D-01, -5.6D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.099150 2 C s 64 -5.871421 3 Cl s
43 -2.894101 2 C s 14 2.641389 1 C s
35 -1.925520 2 C s 63 1.892951 3 Cl s
46 -1.731897 2 C pz 109 1.706763 4 C s
177 -1.435513 10 H s 41 1.419066 2 C py
Vector 89 Occ=0.000000D+00 E= 1.090013D+00
MO Center= -6.8D-01, -5.0D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.183998 2 C s 105 -4.335051 4 C s
14 -3.025522 1 C s 109 -2.491139 4 C s
39 1.726373 2 C s 12 -1.620324 1 C py
46 1.481921 2 C pz 80 -1.468120 3 Cl s
107 -1.349584 4 C py 101 1.308571 4 C s
Vector 90 Occ=0.000000D+00 E= 1.104865D+00
MO Center= -3.9D-01, -9.3D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.332077 4 C s 39 2.477104 2 C s
64 -2.344564 3 Cl s 40 1.925117 2 C px
105 -1.826213 4 C s 41 -1.783863 2 C py
12 1.642614 1 C py 146 -1.574131 7 H s
10 1.239339 1 C s 128 -1.235737 5 H s
Vector 91 Occ=0.000000D+00 E= 1.155380D+00
MO Center= -7.8D-01, -4.6D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.199869 2 C pz 13 4.083006 1 C pz
10 2.594229 1 C s 39 -1.825379 2 C s
105 1.713103 4 C s 176 -1.483667 10 H s
166 1.430565 9 H s 17 -1.422010 1 C pz
108 1.377160 4 C pz 123 1.378646 4 C dyz
Vector 92 Occ=0.000000D+00 E= 1.182395D+00
MO Center= -8.9D-01, -3.7D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.627579 2 C s 39 7.471788 2 C s
14 -5.802668 1 C s 10 -5.266728 1 C s
105 -4.681847 4 C s 64 -3.991017 3 Cl s
109 -3.385889 4 C s 44 -2.531721 2 C px
27 2.512083 1 C dyy 6 2.452848 1 C s
Vector 93 Occ=0.000000D+00 E= 1.199118D+00
MO Center= -2.5D-01, -5.9D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.676312 2 C s 41 4.238029 2 C py
39 -3.536007 2 C s 101 3.140342 4 C s
12 -2.580585 1 C py 109 -2.187681 4 C s
119 2.181115 4 C dxx 105 -2.028572 4 C s
122 2.021428 4 C dyy 42 -1.930124 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.217258D+00
MO Center= -4.3D-01, -8.5D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.378805 2 C s 64 -3.557233 3 Cl s
10 -3.080591 1 C s 109 -2.516428 4 C s
105 -2.270537 4 C s 41 2.205831 2 C py
39 2.181399 2 C s 119 1.824883 4 C dxx
13 1.722109 1 C pz 45 -1.565579 2 C py
Vector 95 Occ=0.000000D+00 E= 1.236987D+00
MO Center= -5.0D-01, -7.1D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.863298 4 C s 43 -4.503324 2 C s
101 -3.668318 4 C s 10 -3.188216 1 C s
119 -2.677177 4 C dxx 46 -2.422839 2 C pz
124 -2.430121 4 C dzz 109 2.018888 4 C s
6 1.790464 1 C s 122 -1.676713 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.275249D+00
MO Center= -2.9D-01, -9.5D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.422180 2 C s 105 -10.135709 4 C s
39 9.210909 2 C s 14 -5.251344 1 C s
107 -4.105098 4 C py 10 -3.669461 1 C s
41 -2.477619 2 C py 106 2.434266 4 C px
101 2.229449 4 C s 178 -2.198893 10 H s
Vector 97 Occ=0.000000D+00 E= 1.285137D+00
MO Center= -6.0D-01, -7.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.351962 1 C s 109 5.260867 4 C s
105 -4.693480 4 C s 43 -4.499434 2 C s
11 3.532498 1 C px 6 -3.150584 1 C s
29 -3.030733 1 C dzz 40 2.719947 2 C px
14 2.240418 1 C s 27 -2.185637 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.315076D+00
MO Center= -4.9D-02, -8.3D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.827915 2 C px 10 3.714549 1 C s
43 -3.105411 2 C s 109 2.923451 4 C s
105 -2.695538 4 C s 39 2.594353 2 C s
11 2.353661 1 C px 107 -1.985393 4 C py
64 -1.829757 3 Cl s 127 -1.731907 5 H s
Vector 99 Occ=0.000000D+00 E= 1.333487D+00
MO Center= -8.9D-01, -4.8D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.935513 4 C s 40 -3.035162 2 C px
64 -2.795123 3 Cl s 41 2.616704 2 C py
10 -2.542884 1 C s 107 2.520510 4 C py
44 2.351569 2 C px 14 2.183484 1 C s
80 2.174247 3 Cl s 39 1.965378 2 C s
Vector 100 Occ=0.000000D+00 E= 1.342620D+00
MO Center= -6.2D-01, -6.0D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.409355 2 C s 109 -5.987827 4 C s
39 -5.923490 2 C s 14 -4.032953 1 C s
105 3.088683 4 C s 41 2.455692 2 C py
58 2.264850 2 C dzz 35 2.182815 2 C s
106 -1.905000 4 C px 40 1.824577 2 C px
Vector 101 Occ=0.000000D+00 E= 1.379082D+00
MO Center= -1.0D+00, -3.7D-01, -6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.992862 1 C s 39 -2.627182 2 C s
119 2.429121 4 C dxx 10 -2.364502 1 C s
136 -2.360747 6 H s 11 1.997757 1 C px
24 1.895347 1 C dxx 101 1.856628 4 C s
27 1.679842 1 C dyy 6 1.580999 1 C s
Vector 102 Occ=0.000000D+00 E= 1.395110D+00
MO Center= -2.1D-01, -5.2D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.981380 2 C s 10 2.278141 1 C s
6 -1.955933 1 C s 24 -1.814462 1 C dxx
146 1.487577 7 H s 25 1.444881 1 C dxy
58 -1.429584 2 C dzz 57 -1.417939 2 C dyz
64 -1.361054 3 Cl s 27 -1.246798 1 C dyy
Vector 103 Occ=0.000000D+00 E= 1.420521D+00
MO Center= -5.2D-01, -6.2D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.898180 2 C s 10 -4.622759 1 C s
80 -3.156247 3 Cl s 146 -2.984109 7 H s
6 2.835386 1 C s 101 2.670910 4 C s
27 2.653841 1 C dyy 119 2.560512 4 C dxx
105 -2.342026 4 C s 177 -2.284870 10 H s
Vector 104 Occ=0.000000D+00 E= 1.450727D+00
MO Center= -1.2D-01, -9.1D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.699730 2 C s 6 3.884410 1 C s
40 3.754844 2 C px 10 -3.511189 1 C s
29 3.381948 1 C dzz 24 3.171388 1 C dxx
39 -2.488581 2 C s 14 -2.407435 1 C s
44 -2.233443 2 C px 109 -2.095948 4 C s
Vector 105 Occ=0.000000D+00 E= 1.478857D+00
MO Center= -6.6D-01, -1.7D-01, -9.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.503375 2 C s 109 -6.847440 4 C s
39 5.182319 2 C s 14 -3.841400 1 C s
177 -3.545800 10 H s 80 -3.337217 3 Cl s
28 -2.292729 1 C dyz 10 -1.923121 1 C s
166 1.733021 9 H s 156 -1.538900 8 H s
Vector 106 Occ=0.000000D+00 E= 1.493061D+00
MO Center= -2.9D-01, -9.3D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.310262 2 C s 43 -7.141224 2 C s
109 4.040811 4 C s 35 -2.405831 2 C s
56 -2.376069 2 C dyy 12 2.337534 1 C py
126 2.283357 5 H s 121 2.097630 4 C dxz
146 -1.996952 7 H s 120 -1.948572 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.502423D+00
MO Center= -8.9D-01, -8.5D-01, -6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486496 2 C s 109 -4.532069 4 C s
10 4.486367 1 C s 156 3.768941 8 H s
105 3.634210 4 C s 176 -2.846467 10 H s
35 2.815826 2 C s 101 -2.632887 4 C s
13 -2.521639 1 C pz 29 -2.514062 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.510567D+00
MO Center= 1.7D-02, -7.9D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.763321 1 C s 14 -5.118760 1 C s
39 -4.629316 2 C s 105 -4.060612 4 C s
6 -3.157381 1 C s 109 3.077784 4 C s
166 2.962729 9 H s 29 -2.674027 1 C dzz
27 -2.546054 1 C dyy 40 2.384560 2 C px
Vector 109 Occ=0.000000D+00 E= 1.529670D+00
MO Center= -3.7D-01, -1.0D+00, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.999240 2 C s 10 8.339464 1 C s
39 -6.458644 2 C s 6 -4.255842 1 C s
35 3.380805 2 C s 29 -3.234941 1 C dzz
14 -3.064157 1 C s 105 3.050640 4 C s
80 -2.998335 3 Cl s 58 2.958996 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.580631D+00
MO Center= -2.0D-01, -7.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.035070 4 C s 14 4.611877 1 C s
109 -3.959486 4 C s 122 -2.888603 4 C dyy
57 2.717252 2 C dyz 124 -2.717729 4 C dzz
166 2.407272 9 H s 26 -2.249019 1 C dxz
28 -2.151123 1 C dyz 10 2.086500 1 C s
Vector 111 Occ=0.000000D+00 E= 1.592614D+00
MO Center= -7.8D-01, -4.3D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.276140 2 C s 10 -10.070984 1 C s
43 -8.781450 2 C s 109 6.338952 4 C s
35 -4.635024 2 C s 105 -4.419299 4 C s
58 -4.076100 2 C dzz 53 -3.950673 2 C dxx
56 -3.925244 2 C dyy 157 2.792996 8 H s
Vector 112 Occ=0.000000D+00 E= 1.617285D+00
MO Center= -7.4D-01, -3.2D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.086257 2 C s 105 -5.374577 4 C s
10 4.275338 1 C s 39 3.753366 2 C s
176 -3.244835 10 H s 55 -3.157694 2 C dxz
26 -2.833022 1 C dxz 109 -2.739637 4 C s
177 -2.719798 10 H s 80 -2.558437 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.635170D+00
MO Center= -9.9D-01, -3.3D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.533346 2 C s 14 9.898749 1 C s
43 -9.746226 2 C s 105 -6.025073 4 C s
35 -5.822084 2 C s 58 -4.834414 2 C dzz
176 4.385785 10 H s 56 -3.543392 2 C dyy
109 3.500051 4 C s 53 -3.301768 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.722125D+00
MO Center= -4.4D-01, -8.8D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.806226 1 C s 136 -4.734339 6 H s
6 -4.585462 1 C s 109 4.423292 4 C s
64 4.374596 3 Cl s 119 4.148655 4 C dxx
27 -4.051260 1 C dyy 43 -3.476609 2 C s
146 3.313950 7 H s 39 -3.255662 2 C s
Vector 115 Occ=0.000000D+00 E= 1.761748D+00
MO Center= -1.5D-01, -5.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.815237 1 C s 126 -4.263139 5 H s
80 -4.019227 3 Cl s 101 3.530019 4 C s
54 3.269645 2 C dxy 53 -3.054125 2 C dxx
6 2.958081 1 C s 64 2.914862 3 Cl s
120 2.678150 4 C dxy 123 -2.586024 4 C dyz
Vector 116 Occ=0.000000D+00 E= 1.818946D+00
MO Center= 3.5D-01, 5.5D-01, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.281090 3 Cl s 39 -6.256569 2 C s
80 -5.885128 3 Cl s 95 -4.686798 3 Cl dzz
90 -4.642740 3 Cl dxx 93 -4.657041 3 Cl dyy
35 2.958268 2 C s 53 2.619003 2 C dxx
109 2.490475 4 C s 58 2.297030 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.351007D+00
MO Center= 3.9D-01, 7.7D-01, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.034719 4 C s 14 -1.814327 1 C s
74 -1.681127 3 Cl px 71 1.513497 3 Cl px
75 1.190791 3 Cl py 72 -1.063290 3 Cl py
77 0.999390 3 Cl px 44 -0.858942 2 C px
43 -0.848192 2 C s 78 -0.753684 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.370134D+00
MO Center= 4.8D-01, 9.3D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.117856 2 C s 39 -2.599965 2 C s
76 1.620975 3 Cl pz 73 -1.455513 3 Cl pz
80 -1.237153 3 Cl s 109 -1.088786 4 C s
10 1.082420 1 C s 105 1.085250 4 C s
74 -1.041525 3 Cl px 75 -1.032964 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.452210D+00
MO Center= 4.1D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.381230 2 C s 39 2.995050 2 C s
14 -2.680044 1 C s 10 -2.081820 1 C s
105 -1.724751 4 C s 109 -1.222409 4 C s
85 1.058347 3 Cl dxy 6 0.885121 1 C s
46 0.875847 2 C pz 176 -0.723041 10 H s
Vector 120 Occ=0.000000D+00 E= 2.471663D+00
MO Center= 4.6D-01, 8.6D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.707097 2 C s 105 -2.088229 4 C s
109 -1.840623 4 C s 10 1.292165 1 C s
80 -1.036528 3 Cl s 107 -0.914562 4 C py
86 -0.853647 3 Cl dxz 40 0.751097 2 C px
46 0.748045 2 C pz 101 0.746301 4 C s
Vector 121 Occ=0.000000D+00 E= 2.483058D+00
MO Center= 4.4D-01, 7.2D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.857974 3 Cl s 75 1.480679 3 Cl py
109 -1.367594 4 C s 76 1.264012 3 Cl pz
42 1.244506 2 C pz 45 -1.103023 2 C py
72 -1.105504 3 Cl py 39 0.976825 2 C s
73 -0.927816 3 Cl pz 86 -0.762839 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.532599D+00
MO Center= 1.4D-01, 5.6D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.588274 2 C s 10 1.509275 1 C s
40 1.507303 2 C px 39 -1.414316 2 C s
86 -1.116712 3 Cl dxz 126 1.063910 5 H s
156 -1.046939 8 H s 101 -1.026713 4 C s
136 0.946198 6 H s 109 0.908176 4 C s
Vector 123 Occ=0.000000D+00 E= 2.579237D+00
MO Center= 4.1D-01, 6.1D-01, 4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.590169 2 C s 39 -3.193752 2 C s
14 -3.065931 1 C s 109 -2.009574 4 C s
41 1.135467 2 C py 105 0.950738 4 C s
46 -0.923918 2 C pz 136 -0.910657 6 H s
177 -0.842791 10 H s 85 -0.833914 3 Cl dxy
Vector 124 Occ=0.000000D+00 E= 2.642627D+00
MO Center= -9.1D-01, -2.3D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.704896 2 C s 39 -2.684055 2 C s
176 2.661345 10 H s 146 -2.573066 7 H s
109 -2.400051 4 C s 156 2.069973 8 H s
13 -1.922500 1 C pz 14 -1.727043 1 C s
42 1.688097 2 C pz 166 -1.442217 9 H s
Vector 125 Occ=0.000000D+00 E= 2.733531D+00
MO Center= 2.8D-01, 3.0D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.129115 3 Cl s 43 -3.501971 2 C s
39 -2.872428 2 C s 90 -1.488899 3 Cl dxx
94 1.491220 3 Cl dyz 14 1.479648 1 C s
136 -1.415950 6 H s 42 -1.306319 2 C pz
63 -1.277020 3 Cl s 88 -1.214947 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.741313D+00
MO Center= -2.3D-01, -8.0D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.419881 3 Cl s 109 4.092495 4 C s
136 2.631456 6 H s 166 -2.637456 9 H s
126 2.333889 5 H s 43 -2.191273 2 C s
101 -1.561850 4 C s 80 -1.314335 3 Cl s
45 1.283618 2 C py 95 -1.204497 3 Cl dzz
Vector 127 Occ=0.000000D+00 E= 2.764720D+00
MO Center= 1.0D-01, -1.3D+00, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.055646 5 H s 64 -1.812464 3 Cl s
166 1.628927 9 H s 14 1.505510 1 C s
128 -1.419835 5 H s 106 1.408404 4 C px
110 -1.279208 4 C px 108 -1.212622 4 C pz
44 1.148381 2 C px 125 -1.130583 5 H s
Vector 128 Occ=0.000000D+00 E= 2.853507D+00
MO Center= -2.3D-01, -4.0D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.213594 6 H s 146 -3.055559 7 H s
12 1.861470 1 C py 43 1.863600 2 C s
106 -1.683674 4 C px 14 -1.586132 1 C s
101 -1.371445 4 C s 39 -1.323070 2 C s
110 1.287481 4 C px 142 -1.077694 6 H px
Vector 129 Occ=0.000000D+00 E= 2.871679D+00
MO Center= 1.4D-01, -1.2D+00, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.533872 1 C s 14 -1.650257 1 C s
104 -1.230183 4 C pz 110 -1.201558 4 C px
176 -1.192212 10 H s 126 1.171924 5 H s
166 -1.114664 9 H s 106 1.076745 4 C px
109 1.055651 4 C s 138 1.048960 6 H s
Vector 130 Occ=0.000000D+00 E= 2.924903D+00
MO Center= -1.7D-01, -2.6D-01, -6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.005278 10 H s 156 -2.361371 8 H s
126 -1.730258 5 H s 35 -1.720306 2 C s
41 -1.648200 2 C py 42 1.655946 2 C pz
184 1.510372 10 H pz 43 1.500953 2 C s
178 -1.373779 10 H s 175 -1.325356 10 H s
Vector 131 Occ=0.000000D+00 E= 2.979855D+00
MO Center= -5.7D-01, -8.7D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.200858 2 C s 14 5.953660 1 C s
166 3.204058 9 H s 156 2.549973 8 H s
109 2.340423 4 C s 10 -2.237053 1 C s
6 -1.914655 1 C s 101 -1.859642 4 C s
136 1.866219 6 H s 146 1.745809 7 H s
Vector 132 Occ=0.000000D+00 E= 3.030540D+00
MO Center= -3.5D-01, -7.4D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.467084 1 C s 156 -2.198377 8 H s
126 2.083678 5 H s 105 -1.274737 4 C s
122 -1.129174 4 C dyy 123 1.020714 4 C dyz
36 0.922392 2 C px 106 0.911374 4 C px
101 -0.836923 4 C s 166 -0.804227 9 H s
Vector 133 Occ=0.000000D+00 E= 3.145421D+00
MO Center= -5.1D-01, -5.7D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.561351 7 H s 105 -1.989725 4 C s
136 1.874071 6 H s 10 -1.643901 1 C s
109 1.446112 4 C s 43 -1.385159 2 C s
12 -1.246874 1 C py 120 0.758747 4 C dxy
25 0.723163 1 C dxy 8 -0.705435 1 C py
Vector 134 Occ=0.000000D+00 E= 3.209088D+00
MO Center= -1.1D+00, -5.1D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.822548 2 C s 166 -2.291932 9 H s
176 1.404453 10 H s 156 1.345655 8 H s
13 -1.272258 1 C pz 28 1.255131 1 C dyz
26 1.075262 1 C dxz 42 1.079372 2 C pz
17 0.898789 1 C pz 80 -0.868620 3 Cl s
Vector 135 Occ=0.000000D+00 E= 3.236247D+00
MO Center= -7.5D-01, -4.8D-01, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.868677 4 C s 43 -1.753387 2 C s
156 -1.640363 8 H s 14 1.605627 1 C s
146 1.179440 7 H s 39 1.064066 2 C s
176 0.982431 10 H s 58 -0.811319 2 C dzz
26 -0.802201 1 C dxz 42 0.749899 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.266374D+00
MO Center= 2.4D-01, -1.5D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.505870 5 H s 43 2.117040 2 C s
105 -1.572007 4 C s 120 -1.336248 4 C dxy
121 1.332624 4 C dxz 123 1.115853 4 C dyz
64 -0.949042 3 Cl s 115 -0.898151 4 C dxz
117 -0.828957 4 C dyz 156 0.825804 8 H s
Vector 137 Occ=0.000000D+00 E= 3.304294D+00
MO Center= 3.0D-01, -1.3D+00, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.792965 1 C s 39 -2.326980 2 C s
109 1.759217 4 C s 176 -1.607155 10 H s
42 -1.545498 2 C pz 40 1.520870 2 C px
136 1.505172 6 H s 106 -1.384032 4 C px
43 -1.285154 2 C s 64 1.223866 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.356042D+00
MO Center= 1.3D-01, -8.9D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.387081 2 C s 109 -1.919640 4 C s
10 -1.735533 1 C s 40 -1.467254 2 C px
41 -1.441787 2 C py 35 1.368740 2 C s
42 -1.353057 2 C pz 80 -1.346236 3 Cl s
126 1.279818 5 H s 101 -1.254906 4 C s
Vector 139 Occ=0.000000D+00 E= 3.408583D+00
MO Center= -2.9D-02, -1.1D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.765834 4 C s 10 -2.892185 1 C s
39 -2.042692 2 C s 109 -2.001915 4 C s
43 1.489631 2 C s 137 1.195424 6 H s
42 -1.063526 2 C pz 120 -1.042659 4 C dxy
11 -1.024102 1 C px 106 -1.019842 4 C px
Vector 140 Occ=0.000000D+00 E= 3.423441D+00
MO Center= -7.1D-01, -5.3D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.367314 1 C s 39 -2.991532 2 C s
43 -2.461764 2 C s 6 -2.449342 1 C s
11 2.365244 1 C px 146 2.111222 7 H s
109 1.981430 4 C s 27 -1.833846 1 C dyy
126 -1.831798 5 H s 29 -1.814189 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.436464D+00
MO Center= 1.3D-02, -6.8D-01, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.499079 2 C s 105 -1.932355 4 C s
6 -1.590334 1 C s 156 1.482917 8 H s
53 1.470594 2 C dxx 35 1.244217 2 C s
109 -1.245386 4 C s 41 -1.199014 2 C py
24 -1.153180 1 C dxx 64 1.075177 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.493224D+00
MO Center= -4.5D-01, -5.4D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.446526 6 H s 101 -2.279916 4 C s
39 -2.073497 2 C s 119 -1.769214 4 C dxx
41 -1.700242 2 C py 57 -1.485866 2 C dyz
126 1.411549 5 H s 43 -1.371628 2 C s
25 1.267709 1 C dxy 142 -1.081101 6 H px
Vector 143 Occ=0.000000D+00 E= 3.519532D+00
MO Center= -8.8D-01, -5.1D-01, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.358025 2 C s 43 -2.601489 2 C s
105 -2.362697 4 C s 42 2.193142 2 C pz
10 -2.119406 1 C s 176 1.911609 10 H s
26 -1.540837 1 C dxz 40 -1.445778 2 C px
41 -1.420959 2 C py 11 -1.138580 1 C px
Vector 144 Occ=0.000000D+00 E= 3.528206D+00
MO Center= -7.5D-01, -3.6D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.668488 1 C s 40 2.483374 2 C px
11 2.193979 1 C px 42 1.807382 2 C pz
39 -1.761258 2 C s 53 -1.604025 2 C dxx
109 1.606779 4 C s 176 1.593321 10 H s
7 1.306951 1 C px 24 1.186569 1 C dxx
Vector 145 Occ=0.000000D+00 E= 3.564994D+00
MO Center= -6.7D-01, -5.5D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.758756 4 C s 109 -2.366599 4 C s
39 -1.936584 2 C s 41 1.857587 2 C py
40 -1.791902 2 C px 107 1.704676 4 C py
176 -1.662454 10 H s 156 -1.502892 8 H s
14 1.389457 1 C s 57 -1.387263 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.581390D+00
MO Center= -4.0D-01, -5.8D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.191399 2 C s 105 -2.382180 4 C s
41 -1.817815 2 C py 109 1.776400 4 C s
10 -1.447357 1 C s 55 1.453887 2 C dxz
9 1.293798 1 C pz 106 1.293923 4 C px
102 1.273983 4 C px 107 -1.216847 4 C py
Vector 147 Occ=0.000000D+00 E= 3.634426D+00
MO Center= -8.4D-02, -5.3D-01, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.503059 2 C dxy 43 2.353755 2 C s
105 -2.311467 4 C s 55 1.994597 2 C dxz
107 -1.729279 4 C py 39 1.530822 2 C s
25 -1.483547 1 C dxy 48 1.157641 2 C dxy
103 -1.134345 4 C py 26 1.114155 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.658589D+00
MO Center= -4.4D-01, -4.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.194088 10 H s 6 3.025511 1 C s
166 -2.779306 9 H s 43 2.488594 2 C s
35 2.061434 2 C s 156 -2.069903 8 H s
14 -1.878048 1 C s 29 1.837929 1 C dzz
146 -1.843871 7 H s 27 1.812450 1 C dyy
Vector 149 Occ=0.000000D+00 E= 3.687183D+00
MO Center= -1.1D+00, -3.5D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.588775 8 H s 9 -2.935097 1 C pz
43 -2.867530 2 C s 13 -2.349476 1 C pz
166 -2.100888 9 H s 28 1.880866 1 C dyz
57 -1.592084 2 C dyz 146 -1.451095 7 H s
27 1.354925 1 C dyy 164 -1.334361 8 H pz
Vector 150 Occ=0.000000D+00 E= 3.710033D+00
MO Center= -7.3D-01, -4.5D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.508561 2 C s 126 -2.719041 5 H s
146 2.618764 7 H s 166 -2.586563 9 H s
8 -2.529787 1 C py 109 -2.147550 4 C s
12 -1.725487 1 C py 25 1.645054 1 C dxy
101 1.439780 4 C s 28 1.417072 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.742154D+00
MO Center= -4.0D-01, -5.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.524034 2 C s 14 -3.711347 1 C s
109 -3.322838 4 C s 176 -2.813699 10 H s
101 2.712840 4 C s 136 -2.314447 6 H s
58 2.197607 2 C dzz 119 2.147825 4 C dxx
146 -2.139469 7 H s 54 1.958909 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816856D+00
MO Center= -1.7D+00, -4.9D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.894944 2 C s 14 -0.726230 1 C s
109 -0.661788 4 C s 151 0.649812 7 H pz
160 -0.633639 8 H py 39 -0.541729 2 C s
170 0.534266 9 H py 171 -0.528684 9 H pz
173 -0.514830 9 H py 154 -0.482859 7 H pz
Vector 153 Occ=0.000000D+00 E= 3.833059D+00
MO Center= -1.6D-01, -1.1D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.317134 6 H s 102 -2.860670 4 C px
43 -2.346697 2 C s 119 -2.205968 4 C dxx
146 -2.168158 7 H s 109 2.107690 4 C s
120 2.007756 4 C dxy 123 -1.585982 4 C dyz
126 -1.593655 5 H s 39 1.547828 2 C s
Vector 154 Occ=0.000000D+00 E= 3.925424D+00
MO Center= -3.8D-01, -1.2D+00, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.569330 2 C s 39 1.199317 2 C s
14 -1.186257 1 C s 109 -0.900136 4 C s
25 -0.774745 1 C dxy 105 -0.706260 4 C s
176 -0.694415 10 H s 136 0.674268 6 H s
102 -0.669859 4 C px 10 -0.660469 1 C s
Vector 155 Occ=0.000000D+00 E= 3.957470D+00
MO Center= -6.8D-03, -1.0D+00, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.664621 1 C s 43 -2.106873 2 C s
105 1.182988 4 C s 11 -1.102423 1 C px
146 -0.891105 7 H s 15 0.856522 1 C px
57 0.789300 2 C dyz 7 -0.740183 1 C px
40 -0.738502 2 C px 157 -0.737384 8 H s
Vector 156 Occ=0.000000D+00 E= 3.971949D+00
MO Center= 2.6D-01, -2.1D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.168600 2 C s 80 -1.222163 3 Cl s
14 -1.022999 1 C s 131 0.813474 5 H pz
134 -0.720581 5 H pz 130 0.710074 5 H py
46 0.686906 2 C pz 39 0.622437 2 C s
108 0.615053 4 C pz 64 -0.575201 3 Cl s
Vector 157 Occ=0.000000D+00 E= 3.979504D+00
MO Center= 3.7D-01, -1.3D+00, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.931992 2 C s 109 -1.381095 4 C s
39 -1.283048 2 C s 80 -1.217205 3 Cl s
46 1.084522 2 C pz 110 1.003793 4 C px
14 0.915264 1 C s 11 -0.884166 1 C px
121 -0.874425 4 C dxz 141 -0.837884 6 H pz
Vector 158 Occ=0.000000D+00 E= 4.045514D+00
MO Center= -1.2D+00, -4.2D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.344967 2 C pz 39 1.211958 2 C s
105 -1.164407 4 C s 176 1.150764 10 H s
136 1.144797 6 H s 14 -1.022138 1 C s
64 -0.978115 3 Cl s 35 -0.947572 2 C s
58 -0.823514 2 C dzz 177 0.813846 10 H s
Vector 159 Occ=0.000000D+00 E= 4.055649D+00
MO Center= -1.0D+00, -4.1D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.025941 1 C s 43 -1.539360 2 C s
39 -1.275256 2 C s 11 -1.192568 1 C px
105 1.018847 4 C s 146 -0.946907 7 H s
147 -0.882512 7 H s 6 0.874385 1 C s
106 -0.857457 4 C px 29 0.800361 1 C dzz
Vector 160 Occ=0.000000D+00 E= 4.096065D+00
MO Center= -2.2D-01, -6.1D-01, -6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.702154 2 C s 105 -2.322225 4 C s
43 -1.804482 2 C s 14 1.632622 1 C s
41 -1.455908 2 C py 107 -1.051889 4 C py
176 1.051325 10 H s 35 -1.037872 2 C s
64 0.817131 3 Cl s 40 -0.806761 2 C px
Vector 161 Occ=0.000000D+00 E= 4.104609D+00
MO Center= -2.0D-01, -4.8D-01, -7.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -1.105777 6 H s 119 1.084470 4 C dxx
101 1.013512 4 C s 107 -0.957572 4 C py
43 0.932590 2 C s 166 0.867656 9 H s
41 0.860793 2 C py 39 0.756980 2 C s
105 -0.739621 4 C s 13 0.723311 1 C pz
Vector 162 Occ=0.000000D+00 E= 4.135083D+00
MO Center= -1.1D+00, -3.1D-02, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.328256 4 C s 41 1.105348 2 C py
42 -1.067051 2 C pz 39 -0.707165 2 C s
28 0.685926 1 C dyz 13 0.642849 1 C pz
151 0.636265 7 H pz 154 -0.631467 7 H pz
176 -0.627288 10 H s 179 -0.593139 10 H px
Vector 163 Occ=0.000000D+00 E= 4.145045D+00
MO Center= -8.1D-01, -2.3D-01, -5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.485771 1 C s 43 1.320474 2 C s
40 1.294636 2 C px 41 -1.112212 2 C py
13 0.881935 1 C pz 39 -0.774293 2 C s
12 0.749292 1 C py 163 -0.678476 8 H py
182 -0.668083 10 H px 14 -0.655358 1 C s
Vector 164 Occ=0.000000D+00 E= 4.191176D+00
MO Center= -6.8D-01, -9.6D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.568088 2 C s 10 -1.377970 1 C s
12 1.251396 1 C py 107 -1.161443 4 C py
105 -1.087316 4 C s 40 -0.919035 2 C px
136 -0.907053 6 H s 106 0.852912 4 C px
119 0.815776 4 C dxx 41 -0.766580 2 C py
Vector 165 Occ=0.000000D+00 E= 4.250399D+00
MO Center= -2.2D-01, -1.0D+00, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.524877 2 C s 105 -3.251252 4 C s
43 2.424849 2 C s 126 1.780400 5 H s
136 1.637509 6 H s 10 -1.407413 1 C s
103 1.385327 4 C py 121 1.250451 4 C dxz
11 -1.103965 1 C px 37 1.067562 2 C py
Vector 166 Occ=0.000000D+00 E= 4.305319D+00
MO Center= -1.5D+00, -6.1D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.711998 1 C s 14 1.982243 1 C s
64 -1.769383 3 Cl s 109 -1.446268 4 C s
43 1.438850 2 C s 136 1.310525 6 H s
156 -1.261836 8 H s 119 -1.175589 4 C dxx
40 -1.124343 2 C px 11 1.101379 1 C px
Vector 167 Occ=0.000000D+00 E= 4.526579D+00
MO Center= -3.0D-01, -8.4D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.986617 2 C s 14 3.234633 1 C s
80 -2.872801 3 Cl s 64 1.509925 3 Cl s
177 -1.314314 10 H s 109 -1.102992 4 C s
157 -0.960781 8 H s 6 0.894924 1 C s
105 0.890972 4 C s 63 0.879126 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.601019D+00
MO Center= 4.9D-01, 8.8D-01, 6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.238725 3 Cl s 63 6.871500 3 Cl s
90 -4.353651 3 Cl dxx 93 -4.317470 3 Cl dyy
95 -4.298920 3 Cl dzz 62 -3.716159 3 Cl s
109 3.447650 4 C s 43 -3.255132 2 C s
84 -3.231010 3 Cl dxx 87 -3.234503 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.804802D+00
MO Center= -2.1D-01, -9.5D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.568738 2 C px 7 1.343289 1 C px
103 -1.256505 4 C py 40 1.236183 2 C px
37 -0.989663 2 C py 6 0.919498 1 C s
64 -0.916561 3 Cl s 24 0.907316 1 C dxx
122 -0.883145 4 C dyy 44 -0.815842 2 C px
Vector 170 Occ=0.000000D+00 E= 4.922383D+00
MO Center= 3.4D-01, -1.5D+00, -1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.179279 2 C s 14 -1.057202 1 C s
102 -0.963776 4 C px 127 0.860105 5 H s
103 -0.854160 4 C py 114 0.858276 4 C dxy
136 0.852564 6 H s 176 0.792867 10 H s
39 -0.765125 2 C s 137 -0.750743 6 H s
Vector 171 Occ=0.000000D+00 E= 4.948434D+00
MO Center= 1.9D-01, -5.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.111026 2 C s 14 -1.945647 1 C s
177 -1.120824 10 H s 109 -1.086151 4 C s
56 0.930822 2 C dyy 64 0.915969 3 Cl s
37 -0.888684 2 C py 80 -0.883915 3 Cl s
101 -0.871499 4 C s 119 -0.870719 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.027574D+00
MO Center= -1.6D+00, -6.4D-01, -6.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.319675 1 C pz 166 1.279511 9 H s
22 -1.158979 1 C dyz 43 -0.999580 2 C s
55 0.879849 2 C dxz 126 -0.883994 5 H s
80 0.872539 3 Cl s 8 0.851703 1 C py
64 -0.831212 3 Cl s 20 -0.773826 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.050782D+00
MO Center= -1.6D+00, -6.8D-02, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.646551 2 C s 109 -2.405488 4 C s
8 1.360228 1 C py 146 -1.266510 7 H s
54 1.064539 2 C dxy 150 0.881903 7 H py
9 -0.823514 1 C pz 19 -0.807390 1 C dxy
14 -0.785802 1 C s 39 -0.779944 2 C s
Vector 174 Occ=0.000000D+00 E= 8.665444D+00
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.341752 4 C s 105 5.168724 4 C s
39 4.460171 2 C s 43 -3.655723 2 C s
113 -2.893273 4 C dxx 116 -2.895583 4 C dyy
118 -2.883156 4 C dzz 35 2.528042 2 C s
14 2.223961 1 C s 119 -2.117921 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.785390D+00
MO Center= -5.5D-01, -4.3D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.247792 2 C s 6 4.413513 1 C s
35 4.239177 2 C s 105 -3.683775 4 C s
10 3.524626 1 C s 43 -3.115255 2 C s
47 -2.381477 2 C dxx 52 -2.347442 2 C dzz
50 -2.313630 2 C dyy 53 -2.266718 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.823174D+00
MO Center= -9.3D-01, -4.3D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.045750 1 C s 39 -5.736231 2 C s
6 4.833322 1 C s 105 2.980403 4 C s
35 -2.913122 2 C s 21 -2.547945 1 C dyy
23 -2.548770 1 C dzz 18 -2.480122 1 C dxx
27 -2.246628 1 C dyy 29 -2.254787 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441275D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022731 3 Cl s 63 4.805014 3 Cl s
61 -3.154023 3 Cl s 84 -2.579966 3 Cl dxx
87 -2.582032 3 Cl dyy 89 -2.581800 3 Cl dzz
90 -2.007401 3 Cl dxx 93 -1.995654 3 Cl dyy
95 -1.996558 3 Cl dzz 80 -1.480582 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613401D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.575869 3 Cl pz 67 2.553823 3 Cl pz
69 -2.306789 3 Cl py 66 -2.286936 3 Cl py
73 -1.835862 3 Cl pz 72 1.641865 3 Cl py
43 1.508960 2 C s 109 -1.037865 4 C s
76 1.005639 3 Cl pz 75 -0.896662 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616079D+01
MO Center= 5.3D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.234736 3 Cl px 65 3.207650 3 Cl px
71 -2.307020 3 Cl px 74 1.264303 3 Cl px
69 -0.927192 3 Cl py 66 -0.919588 3 Cl py
70 -0.805387 3 Cl pz 67 -0.798803 3 Cl pz
72 0.663322 3 Cl py 77 -0.593408 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723861D+01
MO Center= 5.1D-01, 9.3D-01, 7.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.479400 3 Cl py 69 2.475351 3 Cl py
67 2.230570 3 Cl pz 70 2.226756 3 Cl pz
72 -1.926526 3 Cl py 39 1.893007 2 C s
73 -1.735948 3 Cl pz 75 1.399497 3 Cl py
43 -1.322659 2 C s 65 1.264388 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.457508D+01
MO Center= 4.7D-01, -1.4D+00, -2.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.349336 4 C s 101 5.687933 4 C s
39 4.843352 2 C s 97 -4.089978 4 C s
43 -3.692185 2 C s 14 2.656896 1 C s
116 -2.479181 4 C dyy 118 -2.476526 4 C dzz
113 -2.442311 4 C dxx 96 2.325626 4 C s
Vector 182 Occ=0.000000D+00 E= 3.499093D+01
MO Center= -1.2D+00, -3.5D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.192393 1 C s 6 5.414629 1 C s
39 4.778563 2 C s 2 -4.043867 1 C s
105 -2.705098 4 C s 18 -2.477890 1 C dxx
24 -2.470017 1 C dxx 21 -2.442232 1 C dyy
23 -2.451735 1 C dzz 27 -2.363675 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.533987D+01
MO Center= -2.7D-01, -4.7D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.195318 2 C s 10 -5.968156 1 C s
105 -4.647345 4 C s 35 3.870553 2 C s
31 -3.769724 2 C s 43 -3.048596 2 C s
58 -2.920225 2 C dzz 56 -2.798898 2 C dyy
53 -2.781061 2 C dxx 109 2.436939 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214139D+02
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978685 3 Cl s 61 -1.764368 3 Cl s
59 -1.555374 3 Cl s 64 1.153602 3 Cl s
63 1.091102 3 Cl s 62 0.778691 3 Cl s
84 -0.619267 3 Cl dxx 87 -0.619739 3 Cl dyy
89 -0.619643 3 Cl dzz 90 -0.455560 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026526D+02
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061633D+01
MO Center= -4.6D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566548 2 C s 31 0.453225 2 C s
39 0.072564 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056287D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566421 4 C s 97 0.452737 4 C s
105 0.053225 4 C s 101 0.034103 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054739D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566359 1 C s 2 0.453571 1 C s
10 0.053694 1 C s 6 0.030728 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795247D+00
MO Center= 5.2D-01, 9.5D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498202 3 Cl s
60 -0.327478 3 Cl s 59 -0.121960 3 Cl s
64 0.025674 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518571D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.891510 3 Cl pz 66 0.731755 3 Cl py
65 0.450097 3 Cl px 70 0.241659 3 Cl pz
69 0.198364 3 Cl py 68 0.122007 3 Cl px
73 0.033318 3 Cl pz 72 0.027686 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513696D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.940108 3 Cl px 67 -0.739681 3 Cl pz
66 0.322957 3 Cl py 68 0.254731 3 Cl px
70 -0.200420 3 Cl pz 69 0.087510 3 Cl py
71 0.033899 3 Cl px 73 -0.026707 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513443D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.945556 3 Cl py 65 -0.669834 3 Cl px
67 -0.438488 3 Cl pz 69 0.256205 3 Cl py
68 -0.181492 3 Cl px 70 -0.118806 3 Cl pz
72 0.034428 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.573740D-01
MO Center= 6.2D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.432281 3 Cl s 35 0.319923 2 C s
62 -0.253045 3 Cl s 6 0.159373 1 C s
64 0.145169 3 Cl s 61 -0.131954 3 Cl s
101 0.126218 4 C s 31 -0.110435 2 C s
80 0.094668 3 Cl s 105 0.073936 4 C s
Vector 10 Occ=1.000000D+00 E=-8.479311D-01
MO Center= -2.4D-01, 1.4D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.482812 3 Cl s 62 -0.282340 3 Cl s
6 -0.273447 1 C s 64 0.198654 3 Cl s
35 -0.175643 2 C s 61 -0.147281 3 Cl s
101 -0.124436 4 C s 2 0.096956 1 C s
80 0.085468 3 Cl s 10 -0.082464 1 C s
Vector 11 Occ=1.000000D+00 E=-7.743099D-01
MO Center= -3.5D-01, -8.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.320853 4 C s 6 0.297974 1 C s
105 -0.154145 4 C s 35 -0.123999 2 C s
97 0.118004 4 C s 10 0.114930 1 C s
63 0.113109 3 Cl s 2 -0.105078 1 C s
36 -0.097678 2 C px 37 0.077821 2 C py
Vector 12 Occ=1.000000D+00 E=-6.625885D-01
MO Center= 2.5D-03, -7.3D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.304660 2 C s 101 -0.233121 4 C s
63 -0.142715 3 Cl s 6 -0.131153 1 C s
105 -0.116841 4 C s 176 0.116195 10 H s
126 -0.109444 5 H s 175 0.109153 10 H s
31 -0.094487 2 C s 125 -0.092309 5 H s
Vector 13 Occ=1.000000D+00 E=-5.534968D-01
MO Center= -1.0D-01, -6.8D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194924 2 C s 102 0.167382 4 C px
136 0.165114 6 H s 38 -0.144586 2 C pz
98 0.121818 4 C px 135 0.114213 6 H s
146 0.109830 7 H s 9 -0.106485 1 C pz
42 -0.104047 2 C pz 7 -0.102448 1 C px
Vector 14 Occ=1.000000D+00 E=-5.180944D-01
MO Center= -8.0D-01, -2.7D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182549 1 C py 166 -0.172345 9 H s
37 0.144202 2 C py 64 -0.137980 3 Cl s
9 0.129104 1 C pz 74 -0.127461 3 Cl px
165 -0.127506 9 H s 4 0.124788 1 C py
76 -0.121150 3 Cl pz 12 0.113466 1 C py
Vector 15 Occ=1.000000D+00 E=-5.047997D-01
MO Center= -3.0D-01, -9.8D-01, -8.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.185111 5 H s 103 -0.167482 4 C py
36 -0.148398 2 C px 156 -0.140393 8 H s
125 0.131494 5 H s 7 0.121530 1 C px
99 -0.119222 4 C py 9 -0.117068 1 C pz
75 0.114352 3 Cl py 38 -0.097687 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.444772D-01
MO Center= -4.5D-01, -5.0D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.168524 3 Cl pz 43 0.155201 2 C s
156 0.147604 8 H s 36 0.139258 2 C px
7 -0.135239 1 C px 126 0.123585 5 H s
40 0.122626 2 C px 176 0.119826 10 H s
9 0.116512 1 C pz 37 0.115071 2 C py
Vector 17 Occ=1.000000D+00 E=-4.437147D-01
MO Center= -5.6D-01, -4.8D-01, -3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -0.174545 7 H s 102 0.161219 4 C px
36 -0.154695 2 C px 8 -0.148166 1 C py
136 0.146286 6 H s 7 0.142375 1 C px
145 -0.129208 7 H s 106 0.121666 4 C px
40 -0.116667 2 C px 12 -0.115425 1 C py
Vector 18 Occ=1.000000D+00 E=-4.275941D-01
MO Center= -4.5D-01, 3.1D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.247428 3 Cl py 76 0.208645 3 Cl pz
166 -0.161427 9 H s 66 -0.158170 3 Cl py
38 -0.142735 2 C pz 9 0.136174 1 C pz
64 0.136202 3 Cl s 67 -0.133568 3 Cl pz
37 -0.131426 2 C py 42 -0.126077 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.596823D-01
MO Center= 4.3D-01, 7.5D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.384890 3 Cl px 75 -0.308337 3 Cl py
77 0.268591 3 Cl px 65 -0.236304 3 Cl px
78 -0.219095 3 Cl py 76 0.206890 3 Cl pz
66 0.188862 3 Cl py 71 0.179454 3 Cl px
43 -0.158184 2 C s 72 -0.142968 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.561960D-01
MO Center= 4.1D-01, 7.7D-01, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.349692 3 Cl px 76 -0.345883 3 Cl pz
79 -0.245493 3 Cl pz 77 0.243670 3 Cl px
65 -0.214836 3 Cl px 67 0.211984 3 Cl pz
75 0.199756 3 Cl py 71 0.163525 3 Cl px
73 -0.161236 3 Cl pz 176 -0.140194 10 H s
Vector 21 Occ=0.000000D+00 E=-5.794788D-02
MO Center= 4.3D-01, -1.4D+00, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.853688 2 C s 80 -0.749652 3 Cl s
109 -0.713249 4 C s 105 -0.631129 4 C s
46 0.455331 2 C pz 39 0.359887 2 C s
108 0.361238 4 C pz 110 0.287595 4 C px
112 0.242808 4 C pz 127 0.221521 5 H s
Vector 22 Occ=0.000000D+00 E=-9.170943D-04
MO Center= -9.0D-01, -7.3D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.308958 1 C s 43 -2.601490 2 C s
109 1.981986 4 C s 168 -1.288640 9 H s
178 -1.249164 10 H s 148 -1.030452 7 H s
44 0.905273 2 C px 158 -0.904544 8 H s
138 -0.858013 6 H s 128 -0.774027 5 H s
Vector 23 Occ=0.000000D+00 E= 1.652751D-02
MO Center= -4.8D-01, -8.7D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.967609 2 C s 14 -3.987425 1 C s
178 -3.330549 10 H s 128 1.743610 5 H s
158 1.520659 8 H s 46 -0.956321 2 C pz
45 0.760468 2 C py 168 0.734203 9 H s
109 -0.658109 4 C s 15 -0.600220 1 C px
Vector 24 Occ=0.000000D+00 E= 1.893427D-02
MO Center= 1.8D-01, -1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.194318 1 C s 138 2.638962 6 H s
148 -2.213317 7 H s 109 -1.631729 4 C s
43 -1.504464 2 C s 128 1.254833 5 H s
110 -1.000968 4 C px 168 -0.740488 9 H s
16 0.673302 1 C py 158 -0.612891 8 H s
Vector 25 Occ=0.000000D+00 E= 3.301699D-02
MO Center= -1.8D+00, -8.3D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.764217 9 H s 158 -2.416471 8 H s
148 -2.046532 7 H s 43 1.792234 2 C s
80 -1.445423 3 Cl s 138 -1.001360 6 H s
17 0.921745 1 C pz 16 0.884616 1 C py
46 0.755069 2 C pz 109 0.501129 4 C s
Vector 26 Occ=0.000000D+00 E= 4.220198D-02
MO Center= -3.5D-02, -7.9D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.079197 2 C s 14 -4.596785 1 C s
109 -4.242197 4 C s 138 4.147271 6 H s
178 -3.304039 10 H s 128 -3.219559 5 H s
148 2.174010 7 H s 110 -1.740530 4 C px
111 -1.724988 4 C py 80 -1.701102 3 Cl s
Vector 27 Occ=0.000000D+00 E= 5.050106D-02
MO Center= -8.9D-01, -5.5D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.150043 4 C s 43 5.631408 2 C s
158 -4.188543 8 H s 148 4.045912 7 H s
128 3.804958 5 H s 110 2.765534 4 C px
138 -2.220261 6 H s 16 -1.745613 1 C py
45 -1.660678 2 C py 80 1.649907 3 Cl s
Vector 28 Occ=0.000000D+00 E= 5.293770D-02
MO Center= 1.3D-01, 4.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.691123 1 C s 43 -3.102579 2 C s
80 -2.973787 3 Cl s 138 -2.537406 6 H s
109 2.249749 4 C s 168 -1.949193 9 H s
46 1.902798 2 C pz 128 1.867391 5 H s
148 1.630505 7 H s 45 1.593357 2 C py
Vector 29 Occ=0.000000D+00 E= 7.327956D-02
MO Center= 1.3D-01, -5.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.280714 2 C s 109 -11.886188 4 C s
14 -8.950147 1 C s 46 3.610672 2 C pz
178 3.542639 10 H s 15 -3.424083 1 C px
168 -3.244110 9 H s 45 -2.894641 2 C py
110 2.642731 4 C px 44 -2.606444 2 C px
Vector 30 Occ=0.000000D+00 E= 8.197272D-02
MO Center= -2.3D-01, -7.2D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.820998 2 C s 45 -4.268004 2 C py
109 -3.823048 4 C s 80 3.173840 3 Cl s
14 -2.956254 1 C s 158 2.725361 8 H s
111 -2.273435 4 C py 128 -1.873339 5 H s
16 1.701130 1 C py 17 -1.063492 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.130518D-02
MO Center= -1.4D-01, -3.8D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.117305 2 C s 14 -12.330756 1 C s
109 -8.610587 4 C s 44 -4.266778 2 C px
15 -4.156272 1 C px 80 -3.681587 3 Cl s
46 3.090025 2 C pz 178 3.056392 10 H s
110 2.676266 4 C px 148 -2.155774 7 H s
Vector 32 Occ=0.000000D+00 E= 1.091717D-01
MO Center= -4.3D-01, 1.2D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.893834 2 C s 109 -11.952837 4 C s
45 -5.630772 2 C py 168 4.151295 9 H s
44 3.048294 2 C px 111 -2.870513 4 C py
158 -2.824315 8 H s 17 2.795058 1 C pz
16 2.541320 1 C py 138 -1.899413 6 H s
Vector 33 Occ=0.000000D+00 E= 1.115284D-01
MO Center= 3.1D-01, -3.2D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.727119 2 C s 128 -4.375376 5 H s
111 -2.763912 4 C py 109 2.241291 4 C s
14 -2.021444 1 C s 158 1.630175 8 H s
148 -1.580379 7 H s 112 1.481420 4 C pz
44 -1.241480 2 C px 45 1.138651 2 C py
Vector 34 Occ=0.000000D+00 E= 1.149946D-01
MO Center= -7.3D-01, -8.7D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.715369 4 C s 14 -9.079596 1 C s
44 -7.149539 2 C px 15 -5.304577 1 C px
46 -5.089232 2 C pz 43 -4.309056 2 C s
80 3.885606 3 Cl s 111 3.794666 4 C py
45 3.607458 2 C py 158 -2.947139 8 H s
Vector 35 Occ=0.000000D+00 E= 1.274218D-01
MO Center= 1.8D-01, 6.2D-01, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.883433 4 C s 14 -10.293933 1 C s
45 6.271482 2 C py 44 -3.461212 2 C px
16 -3.202710 1 C py 158 -3.000064 8 H s
111 2.910091 4 C py 15 -2.870398 1 C px
46 -2.616300 2 C pz 17 2.189314 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.311670D-01
MO Center= 3.6D-01, -4.0D-02, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.335730 1 C s 43 -10.969144 2 C s
44 10.621046 2 C px 128 -6.161913 5 H s
111 -5.451058 4 C py 15 4.333391 1 C px
110 -4.092990 4 C px 109 -3.269008 4 C s
112 2.797864 4 C pz 138 1.886435 6 H s
Vector 37 Occ=0.000000D+00 E= 1.355485D-01
MO Center= -9.3D-02, -7.6D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.546617 2 C s 80 -10.854073 3 Cl s
46 6.939608 2 C pz 109 -6.749002 4 C s
17 -3.520222 1 C pz 83 2.617210 3 Cl pz
15 -2.533662 1 C px 45 2.528604 2 C py
148 -2.270546 7 H s 82 2.225965 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.392839D-01
MO Center= -8.5D-01, -9.2D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.682395 1 C s 43 -10.011417 2 C s
44 6.085714 2 C px 109 -3.710602 4 C s
46 -3.389249 2 C pz 168 -3.134664 9 H s
45 -2.858176 2 C py 80 2.776807 3 Cl s
15 2.596000 1 C px 112 2.512587 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.472734D-01
MO Center= 2.6D-01, -1.1D+00, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.223035 2 C s 109 -6.329119 4 C s
46 -6.108268 2 C pz 178 -5.558079 10 H s
14 -5.308047 1 C s 138 4.069179 6 H s
128 3.370117 5 H s 17 3.124054 1 C pz
158 -2.566469 8 H s 105 2.148893 4 C s
Vector 40 Occ=0.000000D+00 E= 1.500485D-01
MO Center= 8.9D-02, -6.6D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.442317 10 H s 138 4.533699 6 H s
110 -4.040079 4 C px 15 -3.621353 1 C px
158 -3.521996 8 H s 44 -3.257667 2 C px
46 3.051500 2 C pz 43 -2.990571 2 C s
148 -2.794757 7 H s 168 -1.416118 9 H s
Vector 41 Occ=0.000000D+00 E= 1.578814D-01
MO Center= -2.6D-01, -2.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -14.302488 4 C s 14 13.076959 1 C s
110 6.298742 4 C px 148 6.266099 7 H s
43 6.030345 2 C s 16 -5.006373 1 C py
15 4.889328 1 C px 138 -4.900897 6 H s
111 -4.720379 4 C py 158 -3.564004 8 H s
Vector 42 Occ=0.000000D+00 E= 1.638416D-01
MO Center= -1.9D-01, -6.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.310822 2 C s 14 -15.945679 1 C s
109 -14.214103 4 C s 138 8.274039 6 H s
128 -7.309409 5 H s 110 -6.450711 4 C px
111 -5.116407 4 C py 178 -4.520128 10 H s
112 4.182255 4 C pz 44 4.033237 2 C px
Vector 43 Occ=0.000000D+00 E= 1.844425D-01
MO Center= -8.6D-01, -7.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.582894 2 C s 109 -28.736777 4 C s
14 -20.431369 1 C s 110 7.408495 4 C px
45 -6.630769 2 C py 46 6.519165 2 C pz
44 -6.460388 2 C px 148 5.326693 7 H s
111 -4.792591 4 C py 80 -4.316690 3 Cl s
Vector 44 Occ=0.000000D+00 E= 1.912146D-01
MO Center= -1.1D+00, -6.6D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.625278 2 C s 14 -16.432506 1 C s
80 -11.878178 3 Cl s 168 7.465884 9 H s
44 -4.299625 2 C px 16 3.914224 1 C py
105 -3.585832 4 C s 17 3.154792 1 C pz
15 -3.073861 1 C px 148 -3.081459 7 H s
Vector 45 Occ=0.000000D+00 E= 2.167692D-01
MO Center= -8.7D-01, -3.5D-01, -3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.886817 4 C s 43 -10.634577 2 C s
45 5.735638 2 C py 14 4.604735 1 C s
46 -4.589419 2 C pz 178 -4.505728 10 H s
111 3.214047 4 C py 147 -2.576051 7 H s
177 -2.050112 10 H s 158 -2.030963 8 H s
Vector 46 Occ=0.000000D+00 E= 2.300585D-01
MO Center= -6.4D-01, -9.5D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.288510 1 C s 43 -18.423513 2 C s
44 9.402676 2 C px 109 7.186585 4 C s
15 5.630578 1 C px 80 -4.683201 3 Cl s
127 -3.542068 5 H s 110 -3.094212 4 C px
105 2.485085 4 C s 178 -2.110178 10 H s
Vector 47 Occ=0.000000D+00 E= 2.385081D-01
MO Center= -4.2D-01, 2.6D-02, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.558203 3 Cl s 109 -15.867785 4 C s
45 -8.911639 2 C py 46 -4.370138 2 C pz
83 -3.679222 3 Cl pz 64 -3.511099 3 Cl s
82 -3.444555 3 Cl py 167 -3.305240 9 H s
111 -3.177039 4 C py 168 -2.559930 9 H s
Vector 48 Occ=0.000000D+00 E= 2.496703D-01
MO Center= 4.0D-02, -7.4D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.171518 2 C s 80 -7.779608 3 Cl s
109 -7.047673 4 C s 110 5.041609 4 C px
137 -4.148592 6 H s 105 3.780342 4 C s
138 -3.467000 6 H s 46 3.286312 2 C pz
147 2.774277 7 H s 111 -2.660650 4 C py
Vector 49 Occ=0.000000D+00 E= 2.758632D-01
MO Center= 3.1D-01, -8.3D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.920153 2 C s 14 -17.102539 1 C s
109 -8.980522 4 C s 80 -7.700215 3 Cl s
177 -4.915127 10 H s 15 -4.139532 1 C px
110 -4.047293 4 C px 111 -3.167821 4 C py
137 3.066971 6 H s 178 -2.950622 10 H s
Vector 50 Occ=0.000000D+00 E= 3.025519D-01
MO Center= -4.3D-01, -5.2D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.587538 2 C s 109 -15.157009 4 C s
10 -6.372612 1 C s 14 -6.100872 1 C s
111 -3.928616 4 C py 39 3.501384 2 C s
45 -3.516011 2 C py 40 -3.380906 2 C px
110 3.203412 4 C px 44 3.147552 2 C px
Vector 51 Occ=0.000000D+00 E= 3.074997D-01
MO Center= -4.3D-01, -4.6D-01, -3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.859450 1 C s 43 -12.910058 2 C s
39 -9.278546 2 C s 10 6.678079 1 C s
105 6.176411 4 C s 15 4.561833 1 C px
44 4.345360 2 C px 46 4.358369 2 C pz
157 -3.845902 8 H s 178 3.742996 10 H s
Vector 52 Occ=0.000000D+00 E= 3.367662D-01
MO Center= -7.4D-01, -3.7D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.624893 2 C s 109 -22.693025 4 C s
80 -17.903538 3 Cl s 14 7.809096 1 C s
46 6.382987 2 C pz 157 -5.844198 8 H s
177 -5.853233 10 H s 111 -5.014899 4 C py
167 -3.743135 9 H s 158 -3.525608 8 H s
Vector 53 Occ=0.000000D+00 E= 4.163955D-01
MO Center= -6.2D-01, -4.2D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.909510 4 C s 10 6.826789 1 C s
14 5.101596 1 C s 43 -3.239486 2 C s
6 -2.422808 1 C s 44 2.414846 2 C px
101 2.383838 4 C s 167 -2.368211 9 H s
39 2.139618 2 C s 157 -1.909919 8 H s
Vector 54 Occ=0.000000D+00 E= 4.237715D-01
MO Center= 2.5D-01, 1.6D-01, 9.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.509164 2 C s 105 -7.210252 4 C s
14 -6.408567 1 C s 109 -4.695911 4 C s
80 -3.640747 3 Cl s 10 -3.584894 1 C s
101 2.665781 4 C s 45 -2.337351 2 C py
44 -2.181332 2 C px 46 2.077272 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.374785D-01
MO Center= -5.2D-01, 3.0D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.748664 2 C s 105 -4.076140 4 C s
46 3.853123 2 C pz 39 3.597529 2 C s
64 -3.387866 3 Cl s 10 -3.070172 1 C s
110 3.011672 4 C px 44 -2.925843 2 C px
80 -2.895361 3 Cl s 109 -2.862454 4 C s
Vector 56 Occ=0.000000D+00 E= 4.515088D-01
MO Center= -3.1D-01, -6.3D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.970051 4 C s 43 -7.983723 2 C s
14 6.027202 1 C s 10 5.672327 1 C s
45 3.978915 2 C py 147 -3.331485 7 H s
111 3.245184 4 C py 178 -2.596368 10 H s
137 -2.502468 6 H s 138 -2.412338 6 H s
Vector 57 Occ=0.000000D+00 E= 4.597038D-01
MO Center= 2.5D-01, -1.9D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.627383 4 C s 43 -10.132782 2 C s
39 5.183705 2 C s 105 -4.632168 4 C s
128 -3.291041 5 H s 110 -2.983197 4 C px
64 -2.513565 3 Cl s 45 2.244786 2 C py
17 -2.015516 1 C pz 127 -1.972187 5 H s
Vector 58 Occ=0.000000D+00 E= 4.794338D-01
MO Center= -1.4D-01, -9.1D-02, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.425948 4 C s 43 5.924925 2 C s
39 3.900058 2 C s 10 -3.189598 1 C s
17 2.312111 1 C pz 64 -2.074191 3 Cl s
101 1.943772 4 C s 158 -1.917835 8 H s
128 -1.900744 5 H s 46 -1.863575 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.937465D-01
MO Center= -1.3D-01, 7.0D-01, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.462709 4 C s 10 6.367714 1 C s
43 -4.265972 2 C s 39 -3.903527 2 C s
14 -3.400748 1 C s 44 -2.932985 2 C px
80 2.446360 3 Cl s 6 -1.783109 1 C s
45 1.789693 2 C py 78 -1.682350 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.027202D-01
MO Center= 4.5D-01, 3.1D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.676121 1 C s 109 3.997318 4 C s
105 -2.719560 4 C s 138 -2.366014 6 H s
77 -2.017762 3 Cl px 14 -1.857211 1 C s
110 1.769725 4 C px 40 1.700531 2 C px
137 -1.670382 6 H s 148 1.617251 7 H s
Vector 61 Occ=0.000000D+00 E= 5.092162D-01
MO Center= -2.2D-01, -7.3D-02, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.869030 2 C s 39 -11.154845 2 C s
14 -9.818971 1 C s 10 9.047946 1 C s
46 7.160878 2 C pz 109 -6.692343 4 C s
80 -5.641785 3 Cl s 44 -3.858100 2 C px
178 3.322970 10 H s 35 3.195435 2 C s
Vector 62 Occ=0.000000D+00 E= 5.290845D-01
MO Center= 3.7D-02, 3.4D-03, 1.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.800056 2 C s 14 12.638462 1 C s
80 5.131896 3 Cl s 44 2.930209 2 C px
10 -2.819495 1 C s 168 -2.435027 9 H s
15 2.370935 1 C px 138 -2.354005 6 H s
105 2.329609 4 C s 64 -2.254172 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.335668D-01
MO Center= 2.5D-01, -6.1D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.394152 2 C s 39 -7.012910 2 C s
178 -2.048672 10 H s 107 1.914269 4 C py
128 -1.913881 5 H s 35 1.814935 2 C s
111 -1.778199 4 C py 44 1.706911 2 C px
110 -1.465403 4 C px 41 1.325764 2 C py
Vector 64 Occ=0.000000D+00 E= 5.431091D-01
MO Center= 3.3D-01, -8.8D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.234523 4 C s 109 -7.974531 4 C s
39 -5.096592 2 C s 45 -2.901873 2 C py
64 -2.804125 3 Cl s 80 2.714861 3 Cl s
101 -2.563366 4 C s 43 2.324792 2 C s
138 2.291059 6 H s 14 1.630506 1 C s
Vector 65 Occ=0.000000D+00 E= 5.542729D-01
MO Center= -4.0D-01, -3.5D-01, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.316186 2 C s 10 -6.205264 1 C s
43 3.853415 2 C s 177 -3.112742 10 H s
14 2.900549 1 C s 35 -2.296314 2 C s
158 -2.186754 8 H s 80 -2.132963 3 Cl s
12 2.047331 1 C py 6 1.887477 1 C s
Vector 66 Occ=0.000000D+00 E= 5.729324D-01
MO Center= -3.2D-01, -7.8D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.142078 2 C s 105 -6.403114 4 C s
43 -6.127966 2 C s 80 3.611936 3 Cl s
35 -3.042773 2 C s 110 -2.896336 4 C px
109 2.579012 4 C s 177 -2.576445 10 H s
64 -2.524400 3 Cl s 10 -2.460973 1 C s
Vector 67 Occ=0.000000D+00 E= 5.808663D-01
MO Center= -1.1D+00, -7.7D-01, -8.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.394086 1 C s 10 9.374465 1 C s
43 -7.784580 2 C s 105 4.526018 4 C s
167 -3.979398 9 H s 80 -3.635619 3 Cl s
44 3.481492 2 C px 6 -3.031667 1 C s
15 2.980262 1 C px 109 2.754944 4 C s
Vector 68 Occ=0.000000D+00 E= 5.919197D-01
MO Center= -1.2D+00, -3.4D-02, -6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.123404 1 C s 147 -3.572128 7 H s
11 -2.753893 1 C px 12 2.469345 1 C py
40 -2.250195 2 C px 137 2.185343 6 H s
105 -2.173929 4 C s 148 2.046699 7 H s
109 -1.942492 4 C s 44 1.885106 2 C px
Vector 69 Occ=0.000000D+00 E= 6.001452D-01
MO Center= 2.5D-01, -8.6D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.419518 2 C s 80 -4.597638 3 Cl s
14 -3.972250 1 C s 105 -3.089165 4 C s
39 2.772929 2 C s 109 -2.641131 4 C s
177 -2.619053 10 H s 41 2.324428 2 C py
16 1.594603 1 C py 46 1.536467 2 C pz
Vector 70 Occ=0.000000D+00 E= 6.105048D-01
MO Center= -1.3D+00, -4.6D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.080404 2 C s 80 -4.215903 3 Cl s
105 -3.998102 4 C s 157 -3.446242 8 H s
13 2.614653 1 C pz 158 2.594897 8 H s
14 2.515948 1 C s 11 -2.461609 1 C px
35 -2.356678 2 C s 15 2.059899 1 C px
Vector 71 Occ=0.000000D+00 E= 6.174762D-01
MO Center= -3.8D-01, -5.3D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.438991 2 C s 109 -7.060571 4 C s
14 -4.011677 1 C s 105 -3.960802 4 C s
80 2.586453 3 Cl s 64 -2.522569 3 Cl s
110 2.459209 4 C px 167 -2.350725 9 H s
127 2.255853 5 H s 45 -2.052155 2 C py
Vector 72 Occ=0.000000D+00 E= 6.247216D-01
MO Center= 3.2D-01, -8.0D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.668576 1 C s 43 -4.198386 2 C s
10 3.918641 1 C s 137 -3.480499 6 H s
105 2.981291 4 C s 44 2.838134 2 C px
106 2.717959 4 C px 15 2.419014 1 C px
157 -2.215123 8 H s 39 -2.140150 2 C s
Vector 73 Occ=0.000000D+00 E= 6.291925D-01
MO Center= -1.9D-01, -1.6D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.591784 2 C s 39 12.614008 2 C s
109 -11.315573 4 C s 14 -10.567898 1 C s
10 -9.441659 1 C s 64 -5.458070 3 Cl s
177 -4.853856 10 H s 11 -3.167231 1 C px
35 -2.504661 2 C s 178 -2.320566 10 H s
Vector 74 Occ=0.000000D+00 E= 6.669460D-01
MO Center= -2.6D-01, -6.5D-01, -9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.169483 1 C s 10 7.628364 1 C s
109 -7.204361 4 C s 64 -6.655935 3 Cl s
43 4.776140 2 C s 157 -3.478785 8 H s
167 -3.028724 9 H s 39 2.467490 2 C s
177 -2.375020 10 H s 63 2.349835 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.729311D-01
MO Center= 2.5D-01, -5.9D-01, 4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.468967 2 C s 109 -8.992013 4 C s
14 -7.770954 1 C s 10 7.272200 1 C s
64 -4.930388 3 Cl s 105 -4.376857 4 C s
44 -4.161271 2 C px 80 -4.153594 3 Cl s
40 3.254610 2 C px 110 2.895395 4 C px
Vector 76 Occ=0.000000D+00 E= 6.878046D-01
MO Center= 1.3D-01, -8.1D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.987975 4 C s 39 9.755726 2 C s
105 -9.353732 4 C s 80 -6.002491 3 Cl s
45 4.820916 2 C py 107 -4.658049 4 C py
41 -4.341860 2 C py 43 -3.410108 2 C s
110 -3.335302 4 C px 64 3.067774 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.330569D-01
MO Center= -4.6D-01, -9.6D-02, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.075281 2 C s 80 -11.771641 3 Cl s
109 -10.024466 4 C s 14 7.347515 1 C s
39 -7.252813 2 C s 64 4.380970 3 Cl s
46 4.297689 2 C pz 157 -4.013036 8 H s
35 3.050623 2 C s 177 -2.874541 10 H s
Vector 78 Occ=0.000000D+00 E= 7.403062D-01
MO Center= -5.4D-01, -5.8D-01, -3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.619792 2 C s 39 -17.098913 2 C s
14 -14.712027 1 C s 10 8.710817 1 C s
109 -8.662623 4 C s 105 4.975739 4 C s
35 4.404484 2 C s 11 3.241446 1 C px
40 3.249945 2 C px 15 -3.129779 1 C px
Vector 79 Occ=0.000000D+00 E= 7.953110D-01
MO Center= -1.7D-01, -3.3D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.733853 2 C s 39 -9.333267 2 C s
14 -8.982800 1 C s 10 4.555538 1 C s
80 -3.116920 3 Cl s 35 2.618040 2 C s
105 2.326958 4 C s 64 2.112419 3 Cl s
15 -2.036729 1 C px 11 1.976467 1 C px
Vector 80 Occ=0.000000D+00 E= 8.043001D-01
MO Center= -2.2D-01, -5.3D-01, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.838160 2 C s 109 -4.208056 4 C s
39 -3.646395 2 C s 14 -2.912940 1 C s
105 2.869561 4 C s 106 2.635883 4 C px
40 -2.354421 2 C px 12 -2.171320 1 C py
136 -1.981428 6 H s 107 1.581241 4 C py
Vector 81 Occ=0.000000D+00 E= 8.600989D-01
MO Center= -3.7D-01, -4.9D-01, 8.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.512050 1 C s 14 -4.539500 1 C s
43 4.439648 2 C s 39 -3.278490 2 C s
105 -2.926186 4 C s 6 -1.780255 1 C s
11 1.314442 1 C px 101 1.198706 4 C s
15 -1.138502 1 C px 29 -1.043512 1 C dzz
Vector 82 Occ=0.000000D+00 E= 8.779549D-01
MO Center= 1.8D-01, 2.3D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.877383 3 Cl s 39 -6.026351 2 C s
43 5.911098 2 C s 80 -4.088397 3 Cl s
63 -2.937792 3 Cl s 105 -2.726062 4 C s
10 2.094299 1 C s 90 -1.843291 3 Cl dxx
35 1.534849 2 C s 93 -1.489841 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.061099D-01
MO Center= -2.6D-01, -8.7D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161560 2 C s 43 2.157784 2 C s
10 -1.956167 1 C s 40 -1.901968 2 C px
109 -1.840397 4 C s 106 1.723829 4 C px
44 1.476695 2 C px 136 -1.394723 6 H s
14 1.381786 1 C s 64 -1.331390 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.468255D-01
MO Center= -5.0D-01, -9.1D-01, -4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.332919 2 C s 10 -5.565942 1 C s
109 -4.492304 4 C s 39 2.549560 2 C s
40 -2.471096 2 C px 11 -1.572748 1 C px
80 -1.559454 3 Cl s 106 1.424931 4 C px
6 1.417536 1 C s 136 -1.212630 6 H s
Vector 85 Occ=0.000000D+00 E= 9.833212D-01
MO Center= 2.0D-01, -1.2D+00, -6.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.632451 2 C s 105 -4.422674 4 C s
43 -4.247520 2 C s 109 3.628597 4 C s
64 -2.558429 3 Cl s 10 1.805498 1 C s
42 1.696522 2 C pz 106 1.502671 4 C px
35 -1.412871 2 C s 40 1.135425 2 C px
Vector 86 Occ=0.000000D+00 E= 1.011373D+00
MO Center= -4.2D-01, -4.2D-01, -4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.999453 2 C s 42 4.675835 2 C pz
105 -3.986889 4 C s 41 -3.190373 2 C py
40 -2.845605 2 C px 176 2.612238 10 H s
106 2.392273 4 C px 43 -2.304937 2 C s
177 2.081500 10 H s 13 -1.621990 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.033491D+00
MO Center= -2.4D-01, -8.8D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.147547 3 Cl s 10 3.961787 1 C s
39 -3.001401 2 C s 105 2.529313 4 C s
43 2.183821 2 C s 41 1.987252 2 C py
107 1.766574 4 C py 6 -1.577906 1 C s
63 1.461073 3 Cl s 46 1.333720 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.064034D+00
MO Center= -2.5D-01, -5.4D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761240 2 C s 64 -5.753802 3 Cl s
43 -2.968422 2 C s 14 2.483650 1 C s
35 -1.972715 2 C s 63 1.856467 3 Cl s
109 1.813757 4 C s 46 -1.737890 2 C pz
28 1.433261 1 C dyz 58 -1.358618 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.090398D+00
MO Center= -6.5D-01, -4.6D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.039571 2 C s 105 -4.264147 4 C s
14 -3.168190 1 C s 109 -2.400031 4 C s
46 1.599959 2 C pz 80 -1.519182 3 Cl s
107 -1.401220 4 C py 12 -1.371039 1 C py
101 1.190247 4 C s 41 -1.132979 2 C py
Vector 90 Occ=0.000000D+00 E= 1.104174D+00
MO Center= -3.8D-01, -8.7D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.987209 4 C s 39 2.481233 2 C s
64 -2.262422 3 Cl s 41 -2.119465 2 C py
40 1.941680 2 C px 43 -1.877342 2 C s
12 1.829058 1 C py 146 -1.561990 7 H s
10 1.488519 1 C s 105 -1.488603 4 C s
Vector 91 Occ=0.000000D+00 E= 1.155108D+00
MO Center= -8.3D-01, -4.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.948823 1 C pz 42 -3.789995 2 C pz
10 2.713937 1 C s 41 -1.791146 2 C py
105 1.782016 4 C s 12 1.510935 1 C py
166 1.460637 9 H s 39 -1.426705 2 C s
123 1.366681 4 C dyz 17 -1.352420 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.183320D+00
MO Center= -9.1D-01, -3.8D-01, -2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.622667 2 C s 39 7.453735 2 C s
14 -5.731176 1 C s 10 -5.136450 1 C s
105 -4.956126 4 C s 64 -4.022676 3 Cl s
109 -3.353078 4 C s 27 2.500742 1 C dyy
44 -2.505579 2 C px 80 -2.445788 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.198013D+00
MO Center= -1.7D-01, -6.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.773502 2 C s 41 3.996452 2 C py
101 3.609168 4 C s 105 -3.345264 4 C s
39 -2.940445 2 C s 119 2.516252 4 C dxx
122 2.293234 4 C dyy 12 -2.249123 1 C py
42 -2.122775 2 C pz 109 -2.052416 4 C s
Vector 94 Occ=0.000000D+00 E= 1.219429D+00
MO Center= -4.2D-01, -8.5D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.536455 3 Cl s 43 -3.392967 2 C s
10 3.190075 1 C s 109 2.213360 4 C s
41 -2.144550 2 C py 39 -1.997365 2 C s
14 -1.826578 1 C s 13 -1.745209 1 C pz
156 1.585901 8 H s 6 -1.536701 1 C s
Vector 95 Occ=0.000000D+00 E= 1.236507D+00
MO Center= -5.2D-01, -7.1D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.998500 4 C s 43 -3.718981 2 C s
101 -3.662692 4 C s 10 -3.429196 1 C s
119 -2.695589 4 C dxx 124 -2.488029 4 C dzz
46 -2.298966 2 C pz 6 1.791415 1 C s
122 -1.690167 4 C dyy 12 -1.593493 1 C py
Vector 96 Occ=0.000000D+00 E= 1.275298D+00
MO Center= -3.2D-01, -9.4D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.918092 2 C s 105 -9.583154 4 C s
39 9.248152 2 C s 14 -5.007191 1 C s
107 -4.057360 4 C py 10 -3.868316 1 C s
41 -2.323101 2 C py 106 2.236122 4 C px
178 -2.212675 10 H s 101 2.036291 4 C s
Vector 97 Occ=0.000000D+00 E= 1.287572D+00
MO Center= -6.1D-01, -7.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.536941 1 C s 109 5.823072 4 C s
43 -5.216917 2 C s 105 -4.540394 4 C s
11 3.674976 1 C px 6 -3.069796 1 C s
29 -3.013174 1 C dzz 40 2.981855 2 C px
14 2.380845 1 C s 27 -2.177583 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.317447D+00
MO Center= -5.9D-02, -8.2D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.854923 2 C px 43 -3.528005 2 C s
10 3.361399 1 C s 109 2.891697 4 C s
11 2.439070 1 C px 24 1.776255 1 C dxx
127 -1.756358 5 H s 105 -1.665469 4 C s
107 -1.597859 4 C py 64 -1.567274 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.336791D+00
MO Center= -9.1D-01, -4.4D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.284419 4 C s 41 3.001356 2 C py
64 -2.786608 3 Cl s 109 -2.576539 4 C s
40 -2.434353 2 C px 10 -2.354631 1 C s
107 2.338587 4 C py 44 1.988482 2 C px
80 1.870650 3 Cl s 54 1.691681 2 C dxy
Vector 100 Occ=0.000000D+00 E= 1.345623D+00
MO Center= -6.3D-01, -6.1D-01, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.794911 2 C s 39 -6.403508 2 C s
109 -5.648986 4 C s 14 -4.458881 1 C s
40 2.642786 2 C px 58 2.612137 2 C dzz
35 2.519373 2 C s 44 -2.033766 2 C px
105 2.022029 4 C s 6 1.869124 1 C s
Vector 101 Occ=0.000000D+00 E= 1.382047D+00
MO Center= -9.9D-01, -3.6D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.111864 1 C s 10 -2.881551 1 C s
39 -2.624528 2 C s 119 2.500708 4 C dxx
136 -2.396975 6 H s 101 1.963548 4 C s
24 1.903134 1 C dxx 27 1.843823 1 C dyy
11 1.790087 1 C px 6 1.685335 1 C s
Vector 102 Occ=0.000000D+00 E= 1.396893D+00
MO Center= -2.2D-01, -5.3D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.917200 2 C s 10 2.252345 1 C s
6 -1.841887 1 C s 24 -1.714595 1 C dxx
25 1.494957 1 C dxy 57 -1.404727 2 C dyz
146 1.384254 7 H s 58 -1.333597 2 C dzz
64 -1.280361 3 Cl s 80 -1.223475 3 Cl s
Vector 103 Occ=0.000000D+00 E= 1.422680D+00
MO Center= -5.9D-01, -5.7D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.372316 2 C s 10 -5.018141 1 C s
146 -3.121576 7 H s 6 3.073876 1 C s
80 -3.055458 3 Cl s 27 2.794557 1 C dyy
101 2.468118 4 C s 119 2.400485 4 C dxx
177 -2.264748 10 H s 11 -2.021909 1 C px
Vector 104 Occ=0.000000D+00 E= 1.454992D+00
MO Center= -1.1D-01, -9.1D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.956646 2 C s 40 3.689908 2 C px
6 3.662413 1 C s 29 3.298265 1 C dzz
24 3.083304 1 C dxx 39 -3.030798 2 C s
10 -2.993783 1 C s 14 -2.266541 1 C s
56 2.228696 2 C dyy 109 -2.226667 4 C s
Vector 105 Occ=0.000000D+00 E= 1.478600D+00
MO Center= -6.3D-01, -1.6D-01, -9.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.578269 2 C s 109 -7.023549 4 C s
39 5.624728 2 C s 14 -3.634383 1 C s
177 -3.615936 10 H s 80 -3.414884 3 Cl s
10 -2.275213 1 C s 28 -2.207216 1 C dyz
166 1.637113 9 H s 156 -1.428894 8 H s
Vector 106 Occ=0.000000D+00 E= 1.499090D+00
MO Center= -6.7D-01, -8.4D-01, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.878642 2 C s 39 -7.640035 2 C s
109 -6.169279 4 C s 105 3.492121 4 C s
35 2.985015 2 C s 12 -2.721609 1 C py
166 -2.712185 9 H s 167 -2.449569 9 H s
53 2.152193 2 C dxx 28 1.931315 1 C dyz
Vector 107 Occ=0.000000D+00 E= 1.503810D+00
MO Center= -7.3D-01, -7.4D-01, -5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.094728 8 H s 10 3.567008 1 C s
105 2.985972 4 C s 176 -2.925138 10 H s
43 2.879978 2 C s 109 -2.883840 4 C s
126 2.778061 5 H s 29 -2.664552 1 C dzz
13 -2.649860 1 C pz 14 -2.352503 1 C s
Vector 108 Occ=0.000000D+00 E= 1.516768D+00
MO Center= -1.5D-01, -6.0D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.495496 1 C s 39 -8.298221 2 C s
14 -5.631790 1 C s 6 -4.688255 1 C s
43 4.647489 2 C s 29 -3.793205 1 C dzz
27 -3.324466 1 C dyy 166 3.193382 9 H s
35 3.140107 2 C s 56 2.880487 2 C dyy
Vector 109 Occ=0.000000D+00 E= 1.538092D+00
MO Center= 3.9D-02, -1.3D+00, -6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.231522 2 C s 39 -6.199906 2 C s
10 5.579922 1 C s 35 3.108431 2 C s
105 3.097273 4 C s 80 -3.005531 3 Cl s
6 -2.980545 1 C s 58 2.814245 2 C dzz
56 2.393155 2 C dyy 126 -2.311567 5 H s
Vector 110 Occ=0.000000D+00 E= 1.584859D+00
MO Center= -4.0D-01, -5.9D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.879302 4 C s 39 -8.353988 2 C s
109 -6.717796 4 C s 10 6.532206 1 C s
14 5.087467 1 C s 43 4.021696 2 C s
53 2.908942 2 C dxx 122 -2.826693 4 C dyy
124 -2.795621 4 C dzz 157 -2.766071 8 H s
Vector 111 Occ=0.000000D+00 E= 1.595580D+00
MO Center= -4.9D-01, -6.7D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.672148 2 C s 10 -6.158332 1 C s
43 -4.835517 2 C s 56 -3.192767 2 C dyy
35 -2.876623 2 C s 58 -2.711654 2 C dzz
109 2.645192 4 C s 53 -2.351715 2 C dxx
26 -1.923540 1 C dxz 167 1.871224 9 H s
Vector 112 Occ=0.000000D+00 E= 1.618815D+00
MO Center= -8.5D-01, -3.8D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.030021 2 C s 105 -6.284233 4 C s
10 5.108620 1 C s 39 3.408152 2 C s
176 -2.870743 10 H s 109 -2.756639 4 C s
80 -2.688755 3 Cl s 55 -2.675263 2 C dxz
157 -2.485236 8 H s 177 -2.491441 10 H s
Vector 113 Occ=0.000000D+00 E= 1.636271D+00
MO Center= -8.8D-01, -3.8D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.801474 2 C s 43 -10.598090 2 C s
14 10.046369 1 C s 35 -5.802899 2 C s
105 -4.851534 4 C s 58 -4.815228 2 C dzz
176 4.681618 10 H s 109 3.672822 4 C s
56 -3.524051 2 C dyy 53 -3.245047 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.727213D+00
MO Center= -4.8D-01, -8.7D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.658288 1 C s 6 -4.837758 1 C s
136 -4.509009 6 H s 64 4.267719 3 Cl s
27 -4.138211 1 C dyy 109 4.145648 4 C s
39 -4.078125 2 C s 119 3.833477 4 C dxx
146 3.359751 7 H s 43 -3.012263 2 C s
Vector 115 Occ=0.000000D+00 E= 1.765519D+00
MO Center= -8.0D-02, -5.6D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.667185 1 C s 80 -4.426829 3 Cl s
126 -4.185697 5 H s 64 3.951988 3 Cl s
101 3.630185 4 C s 54 3.016481 2 C dxy
53 -2.808810 2 C dxx 25 2.506965 1 C dxy
119 2.508285 4 C dxx 120 2.501584 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.821407D+00
MO Center= 3.4D-01, 5.0D-01, 4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.105054 3 Cl s 39 -6.187042 2 C s
80 -5.684839 3 Cl s 95 -4.614744 3 Cl dzz
90 -4.580346 3 Cl dxx 93 -4.586054 3 Cl dyy
35 2.927631 2 C s 53 2.679597 2 C dxx
109 2.470061 4 C s 58 2.269283 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.354985D+00
MO Center= 3.9D-01, 7.9D-01, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.025536 4 C s 14 1.893495 1 C s
74 1.722370 3 Cl px 71 -1.546932 3 Cl px
75 -1.139779 3 Cl py 72 1.025736 3 Cl py
77 -1.017987 3 Cl px 44 0.875235 2 C px
78 0.733241 3 Cl py 43 0.719749 2 C s
Vector 118 Occ=0.000000D+00 E= 2.372438D+00
MO Center= 4.9D-01, 9.4D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.117057 2 C s 39 -2.562504 2 C s
76 1.639331 3 Cl pz 73 -1.470802 3 Cl pz
80 -1.214419 3 Cl s 109 -1.140162 4 C s
105 1.086195 4 C s 10 1.074826 1 C s
75 -1.044100 3 Cl py 74 -1.001918 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.455752D+00
MO Center= 4.1D-01, 7.7D-01, 6.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.294083 2 C s 39 2.917077 2 C s
14 -2.645175 1 C s 10 -2.058698 1 C s
105 -1.656762 4 C s 109 -1.281824 4 C s
85 1.049747 3 Cl dxy 6 0.872272 1 C s
46 0.832100 2 C pz 176 -0.732463 10 H s
Vector 120 Occ=0.000000D+00 E= 2.475262D+00
MO Center= 4.6D-01, 8.7D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.717395 2 C s 105 -2.094578 4 C s
109 -1.848274 4 C s 10 1.284232 1 C s
80 -1.049720 3 Cl s 107 -0.915019 4 C py
86 -0.889430 3 Cl dxz 40 0.763046 2 C px
46 0.766184 2 C pz 41 -0.747105 2 C py
Vector 121 Occ=0.000000D+00 E= 2.490534D+00
MO Center= 4.4D-01, 7.2D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.931799 3 Cl s 75 1.535250 3 Cl py
109 -1.304111 4 C s 42 1.281825 2 C pz
76 1.280631 3 Cl pz 72 -1.155461 3 Cl py
45 -1.083356 2 C py 73 -0.943061 3 Cl pz
39 0.891416 2 C s 86 -0.733911 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.540553D+00
MO Center= 9.9D-02, 5.7D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.621598 2 C s 39 -1.601767 2 C s
10 1.587944 1 C s 40 1.537741 2 C px
156 -1.092654 8 H s 86 -1.086990 3 Cl dxz
126 1.044832 5 H s 101 -1.036700 4 C s
109 0.958118 4 C s 136 0.943749 6 H s
Vector 123 Occ=0.000000D+00 E= 2.586752D+00
MO Center= 4.2D-01, 6.3D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.805938 2 C s 14 -3.089843 1 C s
39 -3.082715 2 C s 109 -2.118679 4 C s
41 1.161682 2 C py 136 -0.974126 6 H s
46 -0.915867 2 C pz 105 0.914644 4 C s
177 -0.866315 10 H s 89 0.839630 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.646478D+00
MO Center= -9.5D-01, -2.1D-01, -4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.721689 2 C s 39 -2.681925 2 C s
176 2.669706 10 H s 146 -2.611335 7 H s
109 -2.305529 4 C s 156 2.056018 8 H s
13 -1.958510 1 C pz 14 -1.804545 1 C s
42 1.666218 2 C pz 166 -1.536975 9 H s
Vector 125 Occ=0.000000D+00 E= 2.739212D+00
MO Center= 3.2D-01, 3.3D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.568432 3 Cl s 43 -3.702556 2 C s
39 -3.008509 2 C s 90 -1.587994 3 Cl dxx
94 1.515170 3 Cl dyz 14 1.479432 1 C s
109 1.420829 4 C s 63 -1.412979 3 Cl s
41 -1.259131 2 C py 88 -1.256042 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.750227D+00
MO Center= -3.6D-01, -7.2D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.073260 4 C s 64 3.949089 3 Cl s
136 3.015055 6 H s 166 -2.997457 9 H s
43 -1.987941 2 C s 126 1.618930 5 H s
101 -1.459572 4 C s 80 -1.349438 3 Cl s
45 1.315000 2 C py 12 -1.272221 1 C py
Vector 127 Occ=0.000000D+00 E= 2.782018D+00
MO Center= 8.5D-02, -1.4D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.738299 5 H s 128 -1.499906 5 H s
64 -1.323637 3 Cl s 110 -1.313465 4 C px
106 1.304928 4 C px 125 -1.282061 5 H s
14 1.234227 1 C s 108 -1.229492 4 C pz
39 1.123594 2 C s 109 1.072237 4 C s
Vector 128 Occ=0.000000D+00 E= 2.860359D+00
MO Center= -1.3D-01, -4.4D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.354043 6 H s 146 -3.098853 7 H s
43 1.966609 2 C s 106 -1.922081 4 C px
12 1.861589 1 C py 14 -1.610321 1 C s
110 1.519219 4 C px 39 -1.427558 2 C s
138 -1.208951 6 H s 101 -1.164632 4 C s
Vector 129 Occ=0.000000D+00 E= 2.903309D+00
MO Center= -7.5D-02, -9.9D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.147619 1 C s 10 -2.841684 1 C s
166 1.723152 9 H s 156 1.399178 8 H s
176 1.320761 10 H s 40 -1.126627 2 C px
43 -1.113520 2 C s 104 0.998714 4 C pz
136 0.997896 6 H s 44 0.811998 2 C px
Vector 130 Occ=0.000000D+00 E= 2.931181D+00
MO Center= -1.9D-01, -2.2D-01, -6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.079822 10 H s 156 -2.494575 8 H s
35 -1.822274 2 C s 42 1.728917 2 C pz
43 1.704470 2 C s 41 -1.666852 2 C py
126 -1.617358 5 H s 184 1.535648 10 H pz
14 -1.426616 1 C s 105 -1.404183 4 C s
Vector 131 Occ=0.000000D+00 E= 3.003483D+00
MO Center= -3.5D-01, -1.0D+00, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.786108 2 C s 14 5.295678 1 C s
166 2.987369 9 H s 109 2.431386 4 C s
156 2.278872 8 H s 6 -1.934820 1 C s
101 -1.780303 4 C s 126 1.710914 5 H s
10 -1.699641 1 C s 136 1.670676 6 H s
Vector 132 Occ=0.000000D+00 E= 3.041979D+00
MO Center= -4.1D-01, -7.0D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.658456 1 C s 156 -2.282534 8 H s
126 2.074616 5 H s 122 -1.121407 4 C dyy
105 -1.073917 4 C s 123 0.966975 4 C dyz
101 -0.943823 4 C s 166 -0.931702 9 H s
36 0.922552 2 C px 106 0.852177 4 C px
Vector 133 Occ=0.000000D+00 E= 3.160815D+00
MO Center= -5.9D-01, -5.2D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.557296 7 H s 10 -1.946789 1 C s
136 1.688762 6 H s 105 -1.335365 4 C s
43 -1.313542 2 C s 12 -1.206673 1 C py
109 1.051085 4 C s 25 0.775842 1 C dxy
177 0.752559 10 H s 120 0.708562 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.214494D+00
MO Center= -1.3D+00, -4.4D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.971745 2 C s 166 -2.308600 9 H s
156 1.535372 8 H s 13 -1.310304 1 C pz
28 1.280960 1 C dyz 26 1.196190 1 C dxz
176 1.168705 10 H s 80 -0.974637 3 Cl s
17 0.938340 1 C pz 42 0.805823 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.248248D+00
MO Center= -9.1D-01, -3.7D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.017573 2 C s 109 -1.754973 4 C s
156 1.572263 8 H s 14 -1.396266 1 C s
146 -1.107636 7 H s 39 -0.896334 2 C s
176 -0.871990 10 H s 126 0.866871 5 H s
58 0.855470 2 C dzz 26 0.817733 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.325497D+00
MO Center= 2.5D-01, -1.5D+00, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.602400 2 C s 126 2.216241 5 H s
120 -1.428383 4 C dxy 121 1.278655 4 C dxz
64 -1.083157 3 Cl s 115 -0.939717 4 C dxz
123 0.931398 4 C dyz 10 -0.857112 1 C s
80 -0.832859 3 Cl s 117 -0.770305 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.372050D+00
MO Center= 3.2D-01, -1.4D+00, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.443244 2 C s 10 2.410526 1 C s
39 -2.226845 2 C s 109 1.990773 4 C s
40 1.596537 2 C px 176 -1.594524 10 H s
106 -1.538097 4 C px 120 -1.379504 4 C dxy
42 -1.356416 2 C pz 136 1.273186 6 H s
Vector 138 Occ=0.000000D+00 E= 3.387246D+00
MO Center= -3.6D-02, -3.9D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.674537 2 C s 109 -2.101985 4 C s
35 1.810647 2 C s 10 -1.729533 1 C s
101 -1.677226 4 C s 53 1.637250 2 C dxx
126 1.636160 5 H s 41 -1.557185 2 C py
64 1.529106 3 Cl s 136 1.487278 6 H s
Vector 139 Occ=0.000000D+00 E= 3.429002D+00
MO Center= -6.6D-01, -4.9D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.218126 1 C s 39 -3.603176 2 C s
6 -2.617537 1 C s 11 2.219042 1 C px
146 2.209064 7 H s 27 -1.884450 1 C dyy
57 -1.866156 2 C dyz 29 -1.850035 1 C dzz
156 1.719924 8 H s 43 -1.554761 2 C s
Vector 140 Occ=0.000000D+00 E= 3.447463D+00
MO Center= -2.9D-02, -1.1D+00, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.865527 1 C s 105 -2.554732 4 C s
109 2.214229 4 C s 43 -1.837392 2 C s
11 1.277484 1 C px 137 -1.203186 6 H s
14 1.191305 1 C s 35 -0.970740 2 C s
126 0.764915 5 H s 28 -0.758756 1 C dyz
Vector 141 Occ=0.000000D+00 E= 3.482416D+00
MO Center= -6.3D-02, -9.3D-01, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.500764 4 C s 39 -1.870477 2 C s
6 1.720141 1 C s 101 -1.473504 4 C s
146 -1.303367 7 H s 124 -1.226102 4 C dzz
27 1.186015 1 C dyy 24 1.027944 1 C dxx
156 -0.943409 8 H s 136 0.937980 6 H s
Vector 142 Occ=0.000000D+00 E= 3.511824D+00
MO Center= -2.4D-01, -8.7D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.049751 2 C py 136 -1.823969 6 H s
43 1.685253 2 C s 101 1.549846 4 C s
25 -1.266568 1 C dxy 105 1.232882 4 C s
109 -1.178527 4 C s 119 1.156072 4 C dxx
42 -1.010181 2 C pz 122 0.932406 4 C dyy
Vector 143 Occ=0.000000D+00 E= 3.526468D+00
MO Center= -1.1D+00, -4.4D-01, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.638905 2 C s 42 2.514256 2 C pz
43 -2.272654 2 C s 176 2.111150 10 H s
26 -1.882651 1 C dxz 105 -1.569697 4 C s
13 -1.280974 1 C pz 109 1.226487 4 C s
35 -1.180287 2 C s 20 1.167820 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.530126D+00
MO Center= -4.6D-01, -4.4D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.525816 1 C s 39 -3.376247 2 C s
40 3.090786 2 C px 11 2.533930 1 C px
53 -1.476268 2 C dxx 14 -1.413937 1 C s
24 1.394639 1 C dxx 7 1.310980 1 C px
44 -1.228671 2 C px 36 1.166569 2 C px
Vector 145 Occ=0.000000D+00 E= 3.575924D+00
MO Center= -7.4D-01, -5.7D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.936151 8 H s 57 -1.837254 2 C dyz
9 1.773167 1 C pz 10 -1.509429 1 C s
176 -1.206709 10 H s 109 -1.190053 4 C s
11 -1.075959 1 C px 105 1.048957 4 C s
40 -1.028065 2 C px 126 0.983757 5 H s
Vector 146 Occ=0.000000D+00 E= 3.591614D+00
MO Center= -1.7D-01, -6.0D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.266375 2 C s 105 -3.019819 4 C s
109 3.030498 4 C s 41 -2.313200 2 C py
43 -2.053635 2 C s 176 1.799804 10 H s
45 1.496550 2 C py 58 -1.471331 2 C dzz
107 -1.417682 4 C py 38 1.342886 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.643895D+00
MO Center= -1.4D-01, -5.1D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.512659 2 C dxz 105 -2.430447 4 C s
54 -2.059975 2 C dxy 156 1.862150 8 H s
39 1.819902 2 C s 176 1.756533 10 H s
107 -1.549641 4 C py 6 -1.505778 1 C s
166 1.426040 9 H s 26 1.219539 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.666704D+00
MO Center= -2.9D-01, -5.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.772111 4 C s 176 -2.552280 10 H s
6 2.534793 1 C s 166 -2.504467 9 H s
39 2.382843 2 C s 107 -2.155652 4 C py
43 1.985547 2 C s 40 1.957127 2 C px
146 -1.917201 7 H s 35 1.887662 2 C s
Vector 149 Occ=0.000000D+00 E= 3.690387D+00
MO Center= -1.0D+00, -3.8D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.456032 8 H s 9 -2.838335 1 C pz
43 -2.392386 2 C s 13 -2.259496 1 C pz
166 -2.178914 9 H s 28 1.886838 1 C dyz
105 1.826533 4 C s 54 1.614577 2 C dxy
39 -1.601640 2 C s 57 -1.543848 2 C dyz
Vector 150 Occ=0.000000D+00 E= 3.711749D+00
MO Center= -8.1D-01, -4.8D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.163422 2 C s 146 2.858138 7 H s
8 -2.683117 1 C py 126 -2.686439 5 H s
166 -2.522629 9 H s 109 -1.962896 4 C s
12 -1.900529 1 C py 25 1.590249 1 C dxy
55 1.404871 2 C dxz 28 1.397165 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.751140D+00
MO Center= -3.1D-01, -6.4D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.881526 2 C s 14 -3.902481 1 C s
109 -3.293697 4 C s 101 2.868030 4 C s
176 -2.687776 10 H s 136 -2.322180 6 H s
119 2.245313 4 C dxx 126 -2.191685 5 H s
58 2.110287 2 C dzz 146 -1.976880 7 H s
Vector 152 Occ=0.000000D+00 E= 3.819567D+00
MO Center= -1.8D+00, -4.4D-01, -5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.722794 2 C s 151 0.660827 7 H pz
14 -0.652340 1 C s 160 -0.634791 8 H py
170 0.541535 9 H py 171 -0.527113 9 H pz
154 -0.516503 7 H pz 173 -0.511663 9 H py
163 0.473635 8 H py 109 -0.468030 4 C s
Vector 153 Occ=0.000000D+00 E= 3.846937D+00
MO Center= -1.2D-01, -1.2D+00, -2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.445929 6 H s 102 -2.935173 4 C px
43 -2.816236 2 C s 119 -2.289610 4 C dxx
109 2.256273 4 C s 146 -2.009690 7 H s
120 1.911507 4 C dxy 123 -1.583012 4 C dyz
126 -1.550679 5 H s 39 1.448326 2 C s
Vector 154 Occ=0.000000D+00 E= 3.939609D+00
MO Center= -6.1D-01, -1.1D+00, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.211709 2 C s 14 -1.499818 1 C s
39 1.413230 2 C s 105 -0.986052 4 C s
136 0.961774 6 H s 102 -0.836798 4 C px
25 -0.819161 1 C dxy 176 -0.720000 10 H s
119 -0.663383 4 C dxx 177 -0.614019 10 H s
Vector 155 Occ=0.000000D+00 E= 3.966211D+00
MO Center= -5.6D-01, -7.4D-01, -5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.653306 1 C s 11 -1.465670 1 C px
105 1.159669 4 C s 109 -1.141784 4 C s
146 -1.092868 7 H s 40 -1.039701 2 C px
7 -0.984536 1 C px 157 -0.978348 8 H s
57 0.942747 2 C dyz 15 0.880690 1 C px
Vector 156 Occ=0.000000D+00 E= 4.004591D+00
MO Center= 5.8D-01, -1.8D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.670087 2 C s 39 0.933440 2 C s
14 -0.876261 1 C s 141 0.796877 6 H pz
144 -0.695070 6 H pz 64 -0.679821 3 Cl s
108 0.597109 4 C pz 131 0.597808 5 H pz
130 0.587652 5 H py 127 -0.584278 5 H s
Vector 157 Occ=0.000000D+00 E= 4.024287D+00
MO Center= 5.3D-01, -1.8D+00, 5.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.766623 2 C s 80 -1.519236 3 Cl s
109 -1.182651 4 C s 14 -0.989976 1 C s
39 -0.971303 2 C s 46 0.914742 2 C pz
121 -0.852703 4 C dxz 115 0.729544 4 C dxz
120 -0.691607 4 C dxy 110 0.658548 4 C px
Vector 158 Occ=0.000000D+00 E= 4.047011D+00
MO Center= -1.1D+00, -5.7D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.465125 1 C s 42 -1.317515 2 C pz
105 1.228931 4 C s 43 -1.155585 2 C s
176 -1.123537 10 H s 39 -1.072598 2 C s
136 -0.984339 6 H s 64 0.959933 3 Cl s
35 0.901256 2 C s 46 -0.887461 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.057189D+00
MO Center= -9.2D-01, -4.5D-01, -5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.746278 1 C s 43 -1.479550 2 C s
39 -1.152271 2 C s 11 -1.098084 1 C px
146 -0.855656 7 H s 106 -0.846058 4 C px
147 -0.844027 7 H s 105 0.832925 4 C s
6 0.804241 1 C s 29 0.769980 1 C dzz
Vector 160 Occ=0.000000D+00 E= 4.101208D+00
MO Center= -4.3D-01, -8.3D-02, -9.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.035511 2 C s 39 -1.759941 2 C s
41 1.711263 2 C py 105 1.571832 4 C s
14 -1.236184 1 C s 136 -1.038557 6 H s
40 1.010914 2 C px 176 -0.872763 10 H s
35 0.834195 2 C s 64 -0.817807 3 Cl s
Vector 161 Occ=0.000000D+00 E= 4.115127D+00
MO Center= -2.5D-01, -7.5D-01, -7.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -1.667130 4 C s 39 1.599821 2 C s
107 -1.137287 4 C py 101 1.044170 4 C s
14 0.988012 1 C s 13 0.964663 1 C pz
157 -0.930944 8 H s 119 0.663350 4 C dxx
182 -0.641575 10 H px 36 -0.629009 2 C px
Vector 162 Occ=0.000000D+00 E= 4.135391D+00
MO Center= -1.0D+00, -3.1D-02, -7.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.380779 4 C s 41 1.127891 2 C py
42 -1.060740 2 C pz 39 -0.688435 2 C s
28 0.646198 1 C dyz 179 -0.648642 10 H px
182 0.642728 10 H px 176 -0.599533 10 H s
151 0.592193 7 H pz 36 0.585875 2 C px
Vector 163 Occ=0.000000D+00 E= 4.147871D+00
MO Center= -8.6D-01, -3.8D-01, -4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.494141 2 C s 10 1.317263 1 C s
40 1.180314 2 C px 41 -1.054581 2 C py
12 0.907522 1 C py 14 -0.879543 1 C s
39 -0.838121 2 C s 13 0.748699 1 C pz
163 -0.744246 8 H py 160 0.714537 8 H py
Vector 164 Occ=0.000000D+00 E= 4.206475D+00
MO Center= -5.2D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.611771 2 C s 105 -1.750518 4 C s
10 -1.530876 1 C s 107 -1.266352 4 C py
12 1.176467 1 C py 40 -1.155306 2 C px
106 0.948470 4 C px 41 -0.852575 2 C py
35 -0.838629 2 C s 129 0.594368 5 H px
Vector 165 Occ=0.000000D+00 E= 4.283937D+00
MO Center= -3.0D-01, -9.5D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.059453 2 C s 105 -3.101454 4 C s
43 2.801181 2 C s 126 1.684530 5 H s
10 -1.601249 1 C s 136 1.379086 6 H s
103 1.321208 4 C py 11 -1.304183 1 C px
121 1.209349 4 C dxz 37 1.030585 2 C py
Vector 166 Occ=0.000000D+00 E= 4.310875D+00
MO Center= -1.4D+00, -6.5D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.618046 1 C s 14 2.103270 1 C s
43 2.085799 2 C s 64 -1.856477 3 Cl s
109 -1.694184 4 C s 136 1.567637 6 H s
119 -1.311896 4 C dxx 156 -1.298878 8 H s
146 -1.096009 7 H s 157 -1.058644 8 H s
Vector 167 Occ=0.000000D+00 E= 4.560894D+00
MO Center= -2.5D-01, -7.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.463348 3 Cl s 14 3.357675 1 C s
80 -3.200619 3 Cl s 43 3.041392 2 C s
63 2.022733 3 Cl s 93 -1.398549 3 Cl dyy
95 -1.364229 3 Cl dzz 90 -1.320173 3 Cl dxx
105 1.171049 4 C s 62 -1.123861 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.603446D+00
MO Center= 4.4D-01, 7.4D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.801578 3 Cl s 63 6.629762 3 Cl s
90 -4.186115 3 Cl dxx 93 -4.130330 3 Cl dyy
95 -4.122064 3 Cl dzz 43 -3.781302 2 C s
62 -3.576513 3 Cl s 109 3.570313 4 C s
84 -3.107709 3 Cl dxx 87 -3.118242 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.839464D+00
MO Center= -2.2D-01, -8.5D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.659734 2 C s 36 1.572351 2 C px
7 1.387283 1 C px 40 1.158995 2 C px
80 1.044974 3 Cl s 103 -0.962819 4 C py
24 0.946027 1 C dxx 64 -0.938457 3 Cl s
6 0.930432 1 C s 44 -0.837354 2 C px
Vector 170 Occ=0.000000D+00 E= 4.957466D+00
MO Center= 1.0D-01, -7.0D-01, -6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.214063 2 C s 14 -2.208640 1 C s
109 -1.298192 4 C s 103 -1.233543 4 C py
37 -1.201369 2 C py 101 -1.092124 4 C s
56 1.056827 2 C dyy 119 -1.010825 4 C dxx
177 -1.008083 10 H s 38 0.989529 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.991790D+00
MO Center= -1.7D-01, -1.2D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.008800 4 C px 9 0.907635 1 C pz
137 0.872001 6 H s 110 -0.852405 4 C px
139 0.801800 6 H px 156 -0.777504 8 H s
127 -0.669992 5 H s 20 -0.599318 1 C dxz
161 0.601604 8 H pz 113 0.562560 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.034111D+00
MO Center= -1.4D+00, -6.1D-01, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.249076 9 H s 8 1.191538 1 C py
22 -1.094304 1 C dyz 126 -0.984405 5 H s
109 -0.974925 4 C s 9 0.881722 1 C pz
64 -0.881490 3 Cl s 19 -0.759714 1 C dxy
80 0.761367 3 Cl s 55 0.671251 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.058807D+00
MO Center= -1.1D+00, -4.8D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.721691 2 C s 109 -2.199767 4 C s
146 -1.138372 7 H s 8 1.067421 1 C py
54 0.992350 2 C dxy 9 -0.978869 1 C pz
14 -0.894978 1 C s 55 -0.821733 2 C dxz
102 0.802283 4 C px 156 0.789026 8 H s
Vector 174 Occ=0.000000D+00 E= 8.712931D+00
MO Center= 2.8D-01, -9.8D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.968877 2 C s 101 5.357168 4 C s
43 -4.377127 2 C s 35 3.918494 2 C s
105 3.517421 4 C s 14 2.378281 1 C s
116 -2.362492 4 C dyy 113 -2.350379 4 C dxx
118 -2.339714 4 C dzz 50 -2.266673 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795565D+00
MO Center= -1.0D+00, -4.7D-01, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.770245 1 C s 6 5.662875 1 C s
39 4.069739 2 C s 105 -3.413831 4 C s
18 -2.700878 1 C dxx 21 -2.692238 1 C dyy
23 -2.700641 1 C dzz 35 2.545363 2 C s
27 -2.167779 1 C dyy 24 -2.117417 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.838888D+00
MO Center= -3.0D-01, -7.5D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.337775 2 C s 10 -5.305223 1 C s
105 -4.952428 4 C s 101 -3.721946 4 C s
35 3.323316 2 C s 6 -3.277497 1 C s
52 -1.901021 2 C dzz 58 -1.889208 2 C dzz
113 1.883222 4 C dxx 118 1.881791 4 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441384D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.021112 3 Cl s 63 4.804086 3 Cl s
61 -3.153950 3 Cl s 84 -2.579490 3 Cl dxx
87 -2.581925 3 Cl dyy 89 -2.581508 3 Cl dzz
90 -2.006491 3 Cl dxx 93 -1.994574 3 Cl dyy
95 -1.995474 3 Cl dzz 80 -1.480786 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613672D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596063 3 Cl pz 67 2.573889 3 Cl pz
69 -2.282648 3 Cl py 66 -2.262911 3 Cl py
73 -1.850606 3 Cl pz 72 1.624124 3 Cl py
43 1.510282 2 C s 109 -1.029508 4 C s
76 1.014551 3 Cl pz 75 -0.885934 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616417D+01
MO Center= 5.3D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.236863 3 Cl px 65 3.209775 3 Cl px
71 -2.308670 3 Cl px 74 1.265544 3 Cl px
69 -0.966680 3 Cl py 66 -0.958650 3 Cl py
70 -0.748291 3 Cl pz 67 -0.742131 3 Cl pz
72 0.690892 3 Cl py 77 -0.593469 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.724731D+01
MO Center= 5.1D-01, 9.3D-01, 7.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.486514 3 Cl py 69 2.482565 3 Cl py
67 2.227028 3 Cl pz 70 2.223203 3 Cl pz
72 -1.931405 3 Cl py 39 1.894245 2 C s
73 -1.733276 3 Cl pz 75 1.401844 3 Cl py
43 -1.323176 2 C s 76 1.268167 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463388D+01
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.089310 4 C s 101 5.624915 4 C s
39 5.382964 2 C s 97 -4.000027 4 C s
43 -3.877050 2 C s 14 2.720712 1 C s
116 -2.431372 4 C dyy 118 -2.424180 4 C dzz
113 -2.392565 4 C dxx 96 2.272115 4 C s
Vector 182 Occ=0.000000D+00 E= 3.499303D+01
MO Center= -1.2D+00, -3.6D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.267160 1 C s 6 5.403556 1 C s
39 4.518875 2 C s 2 -4.052516 1 C s
105 -2.906635 4 C s 18 -2.481220 1 C dxx
24 -2.481827 1 C dxx 21 -2.447319 1 C dyy
23 -2.457849 1 C dzz 27 -2.386430 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534382D+01
MO Center= -2.5D-01, -5.0D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.034591 2 C s 10 -5.883163 1 C s
105 -4.897951 4 C s 35 3.817232 2 C s
31 -3.713090 2 C s 43 -2.926136 2 C s
58 -2.875630 2 C dzz 53 -2.733735 2 C dxx
56 -2.743273 2 C dyy 109 2.478040 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214163D+02
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978686 3 Cl s 61 -1.764352 3 Cl s
59 -1.555373 3 Cl s 64 1.153533 3 Cl s
63 1.091061 3 Cl s 62 0.778698 3 Cl s
84 -0.619246 3 Cl dxx 87 -0.619719 3 Cl dyy
89 -0.619623 3 Cl dzz 90 -0.455531 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.974 0.974 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 17 16 18 19 20
overlap 0.975 0.992 0.997 0.974 0.977 0.868 0.913 0.926 0.984 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.904 0.985 0.989 0.985 0.972 0.985 0.930 0.914 0.979 0.911
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 40 40
overlap 0.865 0.884 0.936 0.704 0.578 0.652 0.883 0.692 0.618 0.681
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 51
overlap 0.610 0.911 0.941 0.959 0.988 0.970 0.987 0.989 0.986 0.726
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.735 0.992 0.972 0.976 0.988 0.938 0.938 0.993 0.991 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 69 68 70
overlap 0.985 0.860 0.855 0.903 0.989 0.730 0.774 0.706 0.735 0.947
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.929 0.913 0.960 0.806 0.805 0.964 0.983 0.995 0.999 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 0.992 0.998 0.991 0.993 0.978 0.986 0.991 0.988 0.992 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 0.992 0.999 0.986 0.995 0.993 0.992 0.996 0.991 0.979 0.979
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 0.998 0.997 0.994 0.997 0.906 0.918 0.918 0.933 0.852
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.842 0.978 0.992 0.994 0.994 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.990 0.970 0.971 0.987 0.962 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.974 0.997 0.994 0.989 0.975 0.963 0.960 0.877 0.910 0.976
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.744 0.842 0.878 0.898 0.839 0.837 0.929 0.942 0.982 0.990
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.990 0.994 0.992 0.981 0.897 0.907 0.799 0.981 0.992 0.829
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 171
overlap 0.816 0.997 0.983 0.968 0.964 0.981 0.974 0.984 0.973 0.667
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.711 0.920 0.936 0.956 0.929 0.934 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7563 (Exact = 0.7500)
center of mass
--------------
x = 0.04512938 y = 0.05308199 z = 0.19209355
moments of inertia (a.u.)
------------------
372.516012140529 -41.307684419727 -87.416968928108
-41.307684419727 307.543901565822 -110.858060644299
-87.416968928108 -110.858060644299 468.593216674101
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.315223 0.503924 1.494696 -2.313844
1 0 1 0 -0.593734 2.683394 0.088258 -3.365386
1 0 0 1 -0.514384 -2.096693 -2.459454 4.041763
2 2 0 0 -23.766856 -75.356672 -73.734821 125.324637
2 1 1 0 -0.489867 -8.089784 -10.526330 18.126247
2 1 0 1 -0.272923 -23.744977 -23.825063 47.297118
2 0 2 0 -24.814561 -92.552640 -81.982592 149.720672
2 0 1 1 -0.993450 -28.882006 -26.324184 54.212740
2 0 0 2 -24.684232 -44.455532 -42.080489 61.851789
Line search:
step= 1.00 grad=-3.0D-04 hess= 9.6D-05 energy= -578.048073 mode=downhill
new step= 1.57 predicted energy= -578.048104
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55943947 -0.30112603 -0.53947494
2 C 6.0000 -0.04771608 -0.30349513 -0.51164570
3 Cl 17.0000 0.51451649 0.95181980 0.73459278
4 C 6.0000 0.55748729 -1.59653527 -0.17493232
5 H 1.0000 0.01896352 -2.27960956 0.46667017
6 H 1.0000 1.62642405 -1.72474907 -0.26497288
7 H 1.0000 -1.94163981 0.67923962 -0.81752079
8 H 1.0000 -1.95631004 -0.56296683 0.44089055
9 H 1.0000 -1.91099730 -1.03573691 -1.26496802
10 H 1.0000 0.36065721 0.09338010 -1.43727444
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.2359851478
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.5589378262 -3.5081715588 4.2605459653
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 2890.4
Time prior to 1st pass: 2890.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0478642095 -7.34D+02 1.38D-04 2.94D-04 2912.8
1.19D-04 1.92D-04
d= 0,ls=0.0,diis 2 -578.0480730150 -2.09D-04 3.38D-05 8.74D-06 2935.1
3.17D-05 1.60D-05
d= 0,ls=0.0,diis 3 -578.0480969011 -2.39D-05 1.86D-05 1.51D-06 2957.5
1.78D-05 3.83D-06
d= 0,ls=0.0,diis 4 -578.0481017158 -4.81D-06 8.88D-06 1.70D-06 2979.8
1.03D-05 2.09D-06
d= 0,ls=0.0,diis 5 -578.0481033720 -1.66D-06 3.73D-06 3.91D-08 3002.1
4.07D-06 7.31D-08
d= 0,ls=0.0,diis 6 -578.0481034827 -1.11D-07 1.17D-06 1.26D-08 3024.5
1.16D-06 1.22D-08
Total DFT energy = -578.048103482697
One electron energy = -1102.919974427612
Coulomb energy = 415.301861816193
Exchange-Corr. energy = -46.665976019065
Nuclear repulsion energy = 156.235985147787
Numeric. integr. density = 40.999985901465
Total iterative time = 134.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026544D+02
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061523D+01
MO Center= -4.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566537 2 C s 31 0.453166 2 C s
39 0.073137 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056976D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566444 4 C s 97 0.453593 4 C s
105 0.049260 4 C s 101 0.031369 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054720D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566360 1 C s 2 0.453574 1 C s
10 0.053499 1 C s 6 0.030784 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796152D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615730 3 Cl s 61 0.498398 3 Cl s
60 -0.327516 3 Cl s 59 -0.121972 3 Cl s
64 0.025042 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522313D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.926719 3 Cl py 67 0.772707 3 Cl pz
65 0.278697 3 Cl px 69 0.251239 3 Cl py
70 0.209486 3 Cl pz 68 0.075561 3 Cl px
72 0.034239 3 Cl py 73 0.028804 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514864D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.755923 3 Cl px 66 -0.752974 3 Cl py
67 0.629953 3 Cl pz 68 0.204826 3 Cl px
69 -0.204025 3 Cl py 70 0.170693 3 Cl pz
71 0.027318 3 Cl px 72 -0.026978 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514503D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.941263 3 Cl px 67 -0.735140 3 Cl pz
66 0.329911 3 Cl py 68 0.255041 3 Cl px
70 -0.199187 3 Cl pz 69 0.089393 3 Cl py
71 0.033924 3 Cl px 73 -0.026519 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.663201D-01
MO Center= 9.6D-02, 6.7D-02, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427701 3 Cl s 35 0.311152 2 C s
62 -0.249888 3 Cl s 101 0.164933 4 C s
6 0.148115 1 C s 64 0.137964 3 Cl s
61 -0.129951 3 Cl s 31 -0.108917 2 C s
80 0.090178 3 Cl s 105 0.089547 4 C s
Vector 10 Occ=1.000000D+00 E=-8.584465D-01
MO Center= -6.6D-03, 4.2D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.496491 3 Cl s 62 -0.289413 3 Cl s
6 -0.218042 1 C s 101 -0.206628 4 C s
64 0.194422 3 Cl s 35 -0.167595 2 C s
61 -0.150838 3 Cl s 105 -0.099203 4 C s
109 -0.093406 4 C s 80 0.089149 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.966803D-01
MO Center= -5.1D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341729 4 C s 6 0.332560 1 C s
105 -0.165607 4 C s 10 0.130159 1 C s
97 0.119107 4 C s 2 -0.117982 1 C s
36 -0.098419 2 C px 1 -0.077060 1 C s
96 0.076913 4 C s 135 -0.069111 6 H s
Vector 12 Occ=1.000000D+00 E=-6.740444D-01
MO Center= -8.8D-02, -6.0D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334869 2 C s 101 -0.206483 4 C s
6 -0.159860 1 C s 63 -0.157992 3 Cl s
176 0.117539 10 H s 105 -0.111359 4 C s
175 0.111292 10 H s 31 -0.102072 2 C s
64 -0.098322 3 Cl s 103 0.095459 4 C py
Vector 13 Occ=1.000000D+00 E=-5.618767D-01
MO Center= -2.3D-02, -7.5D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.188542 4 C px 43 0.183243 2 C s
136 0.154003 6 H s 38 -0.144834 2 C pz
98 0.130823 4 C px 135 0.113041 6 H s
42 -0.107981 2 C pz 146 0.101530 7 H s
9 -0.098881 1 C pz 176 0.095772 10 H s
Vector 14 Occ=1.000000D+00 E=-5.247712D-01
MO Center= -6.1D-01, -2.2D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.164953 1 C py 64 -0.159374 3 Cl s
166 -0.152534 9 H s 75 -0.141424 3 Cl py
37 0.140570 2 C py 76 -0.136086 3 Cl pz
9 0.126474 1 C pz 74 -0.118776 3 Cl px
165 -0.114340 9 H s 4 0.112721 1 C py
Vector 15 Occ=1.000000D+00 E=-5.131561D-01
MO Center= -2.3D-01, -9.8D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.200782 4 C py 126 -0.169507 5 H s
36 0.142458 2 C px 99 0.136108 4 C py
125 -0.125972 5 H s 156 0.125924 8 H s
7 -0.120147 1 C px 75 -0.109864 3 Cl py
107 0.107295 4 C py 37 -0.096947 2 C py
Vector 16 Occ=1.000000D+00 E=-4.525294D-01
MO Center= -2.8D-01, -4.8D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.179386 2 C px 7 0.167953 1 C px
75 0.166867 3 Cl py 102 0.141226 4 C px
40 -0.140305 2 C px 76 0.133871 3 Cl pz
136 0.118832 6 H s 9 0.117394 1 C pz
32 -0.115041 2 C px 106 0.112571 4 C px
Vector 17 Occ=1.000000D+00 E=-4.464834D-01
MO Center= -8.7D-01, -2.7D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170080 1 C py 76 0.162519 3 Cl pz
156 -0.156450 8 H s 43 -0.152284 2 C s
146 0.146615 7 H s 12 0.141028 1 C py
37 -0.137561 2 C py 9 -0.133239 1 C pz
103 0.124752 4 C py 4 0.118499 1 C py
Vector 18 Occ=1.000000D+00 E=-4.388955D-01
MO Center= -6.2D-01, -3.0D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.200477 3 Cl py 166 -0.150243 9 H s
9 0.141736 1 C pz 8 0.136981 1 C py
102 -0.131514 4 C px 66 -0.128649 3 Cl py
13 0.112553 1 C pz 38 -0.112920 2 C pz
156 0.109386 8 H s 165 -0.108399 9 H s
Vector 19 Occ=1.000000D+00 E=-3.663303D-01
MO Center= 4.0D-01, 6.5D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.362202 3 Cl px 75 -0.265769 3 Cl py
76 0.265939 3 Cl pz 77 0.245396 3 Cl px
65 -0.222933 3 Cl px 78 -0.194338 3 Cl py
79 0.172080 3 Cl pz 71 0.169375 3 Cl px
67 -0.164300 3 Cl pz 66 0.163248 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.588446D-01
MO Center= 3.9D-01, 7.6D-01, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.375676 3 Cl px 76 -0.329923 3 Cl pz
77 0.259605 3 Cl px 65 -0.231030 3 Cl px
79 -0.232170 3 Cl pz 67 0.202117 3 Cl pz
75 0.179313 3 Cl py 71 0.176253 3 Cl px
73 -0.153933 3 Cl pz 176 -0.140709 10 H s
Vector 21 Occ=1.000000D+00 E=-2.885962D-01
MO Center= 5.0D-01, -1.1D+00, -9.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.351883 4 C pz 104 0.320825 4 C pz
75 0.267589 3 Cl py 100 0.209902 4 C pz
107 0.193715 4 C py 78 0.189512 3 Cl py
43 0.185194 2 C s 80 -0.185681 3 Cl s
103 0.178194 4 C py 66 -0.158971 3 Cl py
Vector 22 Occ=0.000000D+00 E=-2.986805D-03
MO Center= -6.6D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.433582 1 C s 109 3.259659 4 C s
43 -2.288378 2 C s 178 -1.647923 10 H s
168 -1.524388 9 H s 128 -1.251343 5 H s
44 1.079291 2 C px 138 -1.070170 6 H s
46 -0.876576 2 C pz 148 -0.876190 7 H s
Vector 23 Occ=0.000000D+00 E= 1.365535D-02
MO Center= -4.4D-01, -1.1D+00, -5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.868963 2 C s 14 -3.845286 1 C s
178 -3.495634 10 H s 128 2.302185 5 H s
109 -1.571737 4 C s 158 1.326858 8 H s
46 -0.865173 2 C pz 45 0.773367 2 C py
168 0.691855 9 H s 15 -0.594773 1 C px
Vector 24 Occ=0.000000D+00 E= 1.583346D-02
MO Center= 1.9D-01, -1.2D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.187033 1 C s 109 -3.184037 4 C s
138 2.988121 6 H s 148 -1.993963 7 H s
128 1.260960 5 H s 168 -1.022483 9 H s
110 -0.996194 4 C px 158 -0.900135 8 H s
43 -0.594430 2 C s 16 0.577315 1 C py
Vector 25 Occ=0.000000D+00 E= 3.093736D-02
MO Center= -2.1D+00, -8.3D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.294007 9 H s 158 -2.643153 8 H s
148 -2.269332 7 H s 43 1.843917 2 C s
16 1.083352 1 C py 17 1.084723 1 C pz
138 -1.057961 6 H s 128 0.867293 5 H s
44 -0.746707 2 C px 46 0.734346 2 C pz
Vector 26 Occ=0.000000D+00 E= 3.921974D-02
MO Center= 4.7D-03, -8.4D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.012494 2 C s 14 -5.164448 1 C s
138 4.251766 6 H s 109 -3.778472 4 C s
128 -3.589347 5 H s 178 -3.380599 10 H s
80 -2.401989 3 Cl s 110 -1.861782 4 C px
148 1.684674 7 H s 111 -1.622933 4 C py
Vector 27 Occ=0.000000D+00 E= 4.817007D-02
MO Center= -8.3D-01, -1.0D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.002654 2 C s 109 -7.716245 4 C s
148 4.344894 7 H s 158 -3.940536 8 H s
128 3.047735 5 H s 110 2.447161 4 C px
14 -2.395852 1 C s 45 -2.240641 2 C py
80 2.151515 3 Cl s 16 -1.693318 1 C py
Vector 28 Occ=0.000000D+00 E= 4.895945D-02
MO Center= 1.4D-01, 5.2D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.840794 3 Cl s 14 3.518540 1 C s
138 -2.946543 6 H s 128 2.862553 5 H s
46 2.455516 2 C pz 158 -1.885522 8 H s
148 1.706875 7 H s 178 1.543031 10 H s
110 1.531310 4 C px 45 1.458854 2 C py
Vector 29 Occ=0.000000D+00 E= 7.333346D-02
MO Center= 2.2D-01, -5.8D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.883117 2 C s 109 -10.764486 4 C s
14 -8.761527 1 C s 178 3.691008 10 H s
168 -3.603417 9 H s 45 -3.417129 2 C py
15 -3.301140 1 C px 46 3.220715 2 C pz
111 -2.823804 4 C py 44 -2.367236 2 C px
Vector 30 Occ=0.000000D+00 E= 8.572038D-02
MO Center= -4.9D-01, -4.7D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.200392 4 C s 43 7.513837 2 C s
45 -4.805817 2 C py 111 -2.875376 4 C py
14 -2.832370 1 C s 158 2.604097 8 H s
16 2.352642 1 C py 80 1.968394 3 Cl s
148 -1.471303 7 H s 110 1.275126 4 C px
Vector 31 Occ=0.000000D+00 E= 9.057832D-02
MO Center= -6.7D-01, -4.0D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.460103 2 C s 14 -12.007579 1 C s
44 -5.471265 2 C px 15 -4.835058 1 C px
109 -3.008426 4 C s 80 -2.197444 3 Cl s
178 1.991810 10 H s 148 -1.538086 7 H s
110 1.420373 4 C px 168 -1.354758 9 H s
Vector 32 Occ=0.000000D+00 E= 1.061595D-01
MO Center= -9.7D-02, 2.8D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.188917 2 C s 109 -11.085576 4 C s
14 -6.441002 1 C s 45 -4.581393 2 C py
111 -3.709066 4 C py 168 3.439229 9 H s
15 -2.749132 1 C px 17 2.369985 1 C pz
16 2.335508 1 C py 158 -2.177030 8 H s
Vector 33 Occ=0.000000D+00 E= 1.118949D-01
MO Center= 1.1D-01, -2.9D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.171667 2 C s 128 -3.373560 5 H s
14 -3.220765 1 C s 158 2.474550 8 H s
44 -2.382507 2 C px 45 2.249117 2 C py
80 -2.091162 3 Cl s 111 -2.054711 4 C py
109 1.822640 4 C s 16 -1.518213 1 C py
Vector 34 Occ=0.000000D+00 E= 1.258110D-01
MO Center= -3.8D-01, 2.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.803200 4 C s 43 -11.522053 2 C s
14 -10.900070 1 C s 46 -7.822836 2 C pz
44 -7.261415 2 C px 45 6.303439 2 C py
80 5.467831 3 Cl s 158 -4.982177 8 H s
17 4.669842 1 C pz 111 4.561530 4 C py
Vector 35 Occ=0.000000D+00 E= 1.289886D-01
MO Center= 5.5D-01, -1.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.895908 4 C s 43 -6.203749 2 C s
44 -5.796431 2 C px 14 -4.388769 1 C s
80 3.159302 3 Cl s 81 2.176622 3 Cl px
112 -1.958058 4 C pz 111 1.818219 4 C py
15 -1.629363 1 C px 82 -1.264128 3 Cl py
Vector 36 Occ=0.000000D+00 E= 1.301490D-01
MO Center= -4.1D-01, -6.4D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.731878 1 C s 44 9.880649 2 C px
109 -6.095910 4 C s 111 -5.210949 4 C py
128 -4.120448 5 H s 15 3.718990 1 C px
178 -2.980124 10 H s 112 2.780202 4 C pz
148 -2.161860 7 H s 46 -2.055516 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.319833D-01
MO Center= 9.4D-02, -1.1D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.844205 2 C s 80 -11.460914 3 Cl s
14 -11.236577 1 C s 46 6.641341 2 C pz
45 4.953218 2 C py 15 -4.107528 1 C px
109 -3.877349 4 C s 83 3.423203 3 Cl pz
112 -2.841334 4 C pz 17 -2.646782 1 C pz
Vector 38 Occ=0.000000D+00 E= 1.363377D-01
MO Center= -1.7D-01, -1.8D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.303057 2 C px 109 -5.129898 4 C s
111 -3.998760 4 C py 128 -3.929772 5 H s
168 3.946494 9 H s 110 -2.914265 4 C px
15 2.635531 1 C px 138 2.499861 6 H s
105 1.994639 4 C s 158 1.921111 8 H s
Vector 39 Occ=0.000000D+00 E= 1.498821D-01
MO Center= -3.6D-01, -6.2D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.415495 1 C s 43 -8.914564 2 C s
178 6.574278 10 H s 46 4.365369 2 C pz
128 -3.429214 5 H s 44 3.084061 2 C px
109 -2.993735 4 C s 111 -2.625741 4 C py
158 -2.301447 8 H s 45 -2.261509 2 C py
Vector 40 Occ=0.000000D+00 E= 1.507903D-01
MO Center= -4.7D-02, -6.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.708072 2 C s 138 -6.698257 6 H s
148 6.495419 7 H s 110 6.366098 4 C px
109 -4.709031 4 C s 16 -4.373274 1 C py
111 -3.433339 4 C py 15 3.390980 1 C px
45 -1.960992 2 C py 14 -1.818054 1 C s
Vector 41 Occ=0.000000D+00 E= 1.601025D-01
MO Center= 4.1D-01, -7.1D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.892582 4 C s 14 -11.100258 1 C s
44 -6.844816 2 C px 43 -5.964700 2 C s
46 4.855081 2 C pz 178 4.655747 10 H s
138 -3.887455 6 H s 111 3.541215 4 C py
15 -3.379480 1 C px 148 -3.085946 7 H s
Vector 42 Occ=0.000000D+00 E= 1.702547D-01
MO Center= -3.4D-01, -1.1D+00, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.426022 2 C s 14 -23.515880 1 C s
138 8.116555 6 H s 110 -6.988699 4 C px
128 -6.966127 5 H s 109 -6.105799 4 C s
15 -5.597380 1 C px 112 3.428726 4 C pz
178 -3.399657 10 H s 158 3.025242 8 H s
Vector 43 Occ=0.000000D+00 E= 1.833505D-01
MO Center= -9.5D-01, -9.5D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.447506 2 C s 109 -29.825137 4 C s
14 -11.421626 1 C s 110 8.103024 4 C px
45 -6.925922 2 C py 148 6.506846 7 H s
46 5.386419 2 C pz 111 -4.876182 4 C py
128 4.899790 5 H s 158 -4.883903 8 H s
Vector 44 Occ=0.000000D+00 E= 1.877815D-01
MO Center= -1.1D+00, -6.2D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.866565 2 C s 14 -17.278627 1 C s
80 -11.314908 3 Cl s 109 -7.304331 4 C s
168 7.272815 9 H s 44 -5.508863 2 C px
17 3.870761 1 C pz 158 -3.709205 8 H s
46 3.315792 2 C pz 15 -3.238148 1 C px
Vector 45 Occ=0.000000D+00 E= 2.158949D-01
MO Center= -7.2D-01, -4.5D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.250144 4 C s 43 -9.642809 2 C s
45 6.519416 2 C py 178 -4.276534 10 H s
46 -4.049616 2 C pz 111 3.632148 4 C py
14 3.285356 1 C s 147 -2.515352 7 H s
177 -2.132161 10 H s 127 1.853735 5 H s
Vector 46 Occ=0.000000D+00 E= 2.289449D-01
MO Center= -8.3D-01, -9.3D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.969764 2 C s 14 -18.231738 1 C s
109 -8.849805 4 C s 44 -8.626593 2 C px
15 -4.660495 1 C px 110 3.968584 4 C px
127 3.126491 5 H s 128 2.529323 5 H s
178 2.146873 10 H s 39 -2.101287 2 C s
Vector 47 Occ=0.000000D+00 E= 2.371919D-01
MO Center= -3.3D-01, 3.0D-02, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.302504 3 Cl s 109 -18.104195 4 C s
45 -9.101657 2 C py 46 -4.397596 2 C pz
83 -3.722788 3 Cl pz 82 -3.637181 3 Cl py
64 -3.549998 3 Cl s 168 -3.221764 9 H s
111 -3.176447 4 C py 167 -3.099201 9 H s
Vector 48 Occ=0.000000D+00 E= 2.478935D-01
MO Center= 3.8D-02, -7.1D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.514480 2 C s 80 -9.002231 3 Cl s
110 5.212261 4 C px 109 -4.320378 4 C s
137 -4.299328 6 H s 138 -4.074786 6 H s
46 4.052078 2 C pz 105 2.937990 4 C s
147 2.759254 7 H s 44 2.325351 2 C px
Vector 49 Occ=0.000000D+00 E= 2.726830D-01
MO Center= 1.7D-01, -8.3D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.691035 2 C s 14 -15.261647 1 C s
109 -7.383957 4 C s 80 -6.807661 3 Cl s
177 -4.284016 10 H s 110 -4.146819 4 C px
15 -3.841685 1 C px 16 3.060606 1 C py
111 -2.957753 4 C py 137 2.749109 6 H s
Vector 50 Occ=0.000000D+00 E= 2.976840D-01
MO Center= -1.7D-01, -6.0D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.333351 1 C s 109 -8.793365 4 C s
44 4.960120 2 C px 15 4.817266 1 C px
45 -4.460417 2 C py 43 -4.398376 2 C s
110 3.789693 4 C px 105 3.759659 4 C s
39 -3.505806 2 C s 111 -3.256755 4 C py
Vector 51 Occ=0.000000D+00 E= 3.029898D-01
MO Center= -7.0D-01, -2.4D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.415719 2 C s 14 -23.058165 1 C s
109 -11.940365 4 C s 10 -9.223675 1 C s
39 8.287717 2 C s 178 -4.921392 10 H s
147 3.753115 7 H s 148 3.648897 7 H s
105 -3.461291 4 C s 177 -3.437530 10 H s
Vector 52 Occ=0.000000D+00 E= 3.393049D-01
MO Center= -7.3D-01, -3.8D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.087156 2 C s 109 -22.558168 4 C s
80 -18.136144 3 Cl s 14 7.661246 1 C s
46 6.409000 2 C pz 157 -5.901111 8 H s
177 -5.882753 10 H s 111 -5.108590 4 C py
167 -3.836322 9 H s 147 -3.480403 7 H s
Vector 53 Occ=0.000000D+00 E= 4.166051D-01
MO Center= -5.7D-01, -4.9D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.082464 4 C s 10 -5.736912 1 C s
14 -3.328557 1 C s 101 -2.424735 4 C s
167 2.362675 9 H s 44 -2.095087 2 C px
6 2.063449 1 C s 16 1.716557 1 C py
168 1.686483 9 H s 39 -1.558644 2 C s
Vector 54 Occ=0.000000D+00 E= 4.214075D-01
MO Center= 1.8D-01, 2.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.859003 2 C s 14 -6.544079 1 C s
105 -5.861418 4 C s 109 -5.012766 4 C s
10 -4.510762 1 C s 80 -4.283858 3 Cl s
44 -2.235451 2 C px 39 -2.221207 2 C s
101 2.199657 4 C s 45 -2.185697 2 C py
Vector 55 Occ=0.000000D+00 E= 4.378434D-01
MO Center= -4.3D-01, 3.1D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.556995 2 C s 105 -4.111593 4 C s
46 3.774817 2 C pz 39 3.509488 2 C s
64 -3.436527 3 Cl s 110 2.950120 4 C px
80 -2.767019 3 Cl s 157 -2.690726 8 H s
109 -2.595435 4 C s 44 -2.544390 2 C px
Vector 56 Occ=0.000000D+00 E= 4.464966D-01
MO Center= -2.5D-01, -6.2D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.505791 4 C s 43 -9.129686 2 C s
14 6.669359 1 C s 10 6.379012 1 C s
45 4.211216 2 C py 147 -3.274581 7 H s
111 3.068981 4 C py 137 -2.746851 6 H s
138 -2.387474 6 H s 178 -2.311654 10 H s
Vector 57 Occ=0.000000D+00 E= 4.530745D-01
MO Center= 2.0D-01, -2.4D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.719405 4 C s 43 9.979317 2 C s
39 -4.307973 2 C s 128 3.430850 5 H s
105 3.290393 4 C s 110 3.024059 4 C px
64 2.396718 3 Cl s 127 2.363119 5 H s
17 2.119458 1 C pz 158 -1.859804 8 H s
Vector 58 Occ=0.000000D+00 E= 4.774225D-01
MO Center= -1.5D-01, -1.1D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.181708 4 C s 43 5.805708 2 C s
39 5.026374 2 C s 10 -4.429936 1 C s
64 -2.406925 3 Cl s 17 2.288919 1 C pz
128 -1.984714 5 H s 46 -1.973997 2 C pz
101 1.912121 4 C s 42 1.884822 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.920836D-01
MO Center= -2.2D-01, 6.3D-01, 3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.305325 1 C s 109 6.304105 4 C s
39 -3.863938 2 C s 14 -3.282414 1 C s
43 -3.147907 2 C s 44 -2.897560 2 C px
80 2.397523 3 Cl s 6 -1.799495 1 C s
78 -1.640941 3 Cl py 64 -1.527670 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.988480D-01
MO Center= 5.0D-01, 3.7D-01, 5.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.550506 4 C s 43 -3.308662 2 C s
10 3.045447 1 C s 138 -2.128590 6 H s
77 -2.091203 3 Cl px 80 2.061019 3 Cl s
148 1.748115 7 H s 137 -1.731625 6 H s
110 1.663435 4 C px 16 -1.558684 1 C py
Vector 61 Occ=0.000000D+00 E= 5.068858D-01
MO Center= -2.5D-01, -4.6D-02, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.764347 2 C s 39 -11.091624 2 C s
14 -9.055905 1 C s 10 8.881961 1 C s
109 -7.955155 4 C s 46 7.385075 2 C pz
80 -5.630026 3 Cl s 178 3.661615 10 H s
44 -3.567781 2 C px 35 3.170835 2 C s
Vector 62 Occ=0.000000D+00 E= 5.230389D-01
MO Center= 4.6D-02, -3.3D-01, -3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.936959 2 C s 14 -12.623906 1 C s
80 -5.566106 3 Cl s 105 -4.633427 4 C s
109 3.565203 4 C s 15 -2.629978 1 C px
44 -2.636542 2 C px 177 -2.252858 10 H s
10 2.161410 1 C s 178 -2.156770 10 H s
Vector 63 Occ=0.000000D+00 E= 5.279741D-01
MO Center= 3.7D-01, -4.6D-01, -8.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.868238 2 C s 14 -5.992883 1 C s
44 -3.493254 2 C px 109 3.470737 4 C s
105 -3.419425 4 C s 43 -2.543414 2 C s
111 2.372925 4 C py 45 2.072730 2 C py
35 -2.040631 2 C s 107 -1.931574 4 C py
Vector 64 Occ=0.000000D+00 E= 5.433130D-01
MO Center= 2.0D-01, -1.0D+00, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.840249 4 C s 105 5.735923 4 C s
43 3.763108 2 C s 138 3.147966 6 H s
101 -2.127156 4 C s 110 -2.084763 4 C px
16 1.718022 1 C py 45 -1.677479 2 C py
168 1.515865 9 H s 14 -1.458451 1 C s
Vector 65 Occ=0.000000D+00 E= 5.537504D-01
MO Center= -3.2D-01, -4.0D-01, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.783820 2 C s 10 -6.429501 1 C s
14 3.666721 1 C s 177 -3.065753 10 H s
35 -2.691009 2 C s 80 -2.271335 3 Cl s
158 -2.178916 8 H s 43 2.131906 2 C s
6 1.916373 1 C s 16 -1.900415 1 C py
Vector 66 Occ=0.000000D+00 E= 5.724750D-01
MO Center= -1.4D-01, -8.4D-01, -5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.794970 3 Cl s 105 -6.809376 4 C s
10 -5.558939 1 C s 39 4.850624 2 C s
14 -4.157002 1 C s 64 -3.989805 3 Cl s
127 3.170208 5 H s 137 2.130499 6 H s
46 -2.066423 2 C pz 110 -2.023280 4 C px
Vector 67 Occ=0.000000D+00 E= 5.774210D-01
MO Center= -8.9D-01, -7.5D-01, -8.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.658423 2 C s 14 -9.465914 1 C s
39 -6.588938 2 C s 10 -5.212086 1 C s
109 -4.242562 4 C s 167 3.581821 9 H s
44 -2.796817 2 C px 13 2.209422 1 C pz
6 1.969549 1 C s 15 -1.972557 1 C px
Vector 68 Occ=0.000000D+00 E= 5.847982D-01
MO Center= 7.0D-02, -9.4D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.966643 2 C s 105 -4.940458 4 C s
10 4.329507 1 C s 14 -2.692710 1 C s
137 2.592614 6 H s 109 -2.169358 4 C s
128 -2.103772 5 H s 147 -2.096036 7 H s
80 -1.996330 3 Cl s 168 1.896136 9 H s
Vector 69 Occ=0.000000D+00 E= 5.926677D-01
MO Center= -1.0D+00, 1.9D-02, -5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.949422 2 C s 10 -4.656343 1 C s
14 -4.486879 1 C s 105 -3.207607 4 C s
147 3.103954 7 H s 39 3.020486 2 C s
148 -2.764149 7 H s 12 -2.652654 1 C py
177 -2.055343 10 H s 15 -2.029871 1 C px
Vector 70 Occ=0.000000D+00 E= 6.108892D-01
MO Center= -1.2D+00, -7.0D-01, 8.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.729198 2 C s 14 6.451002 1 C s
43 -3.938432 2 C s 157 -3.912259 8 H s
80 -3.446292 3 Cl s 13 2.956733 1 C pz
158 2.877280 8 H s 105 -2.790182 4 C s
15 2.762002 1 C px 44 2.692809 2 C px
Vector 71 Occ=0.000000D+00 E= 6.126985D-01
MO Center= -6.2D-01, -2.2D-01, -3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.315016 4 C s 43 -4.662735 2 C s
105 3.446051 4 C s 14 3.351662 1 C s
80 -3.268508 3 Cl s 110 -2.470951 4 C px
167 2.357464 9 H s 127 -2.304444 5 H s
44 2.224850 2 C px 41 2.078637 2 C py
Vector 72 Occ=0.000000D+00 E= 6.203112D-01
MO Center= 2.1D-01, -6.1D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.601469 1 C s 109 -3.861705 4 C s
43 3.431761 2 C s 137 -3.119574 6 H s
44 2.138813 2 C px 106 2.145925 4 C px
167 -2.046309 9 H s 105 1.952033 4 C s
40 -1.766316 2 C px 64 -1.759010 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.299403D-01
MO Center= -2.0D-01, -2.4D-01, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.825754 2 C s 39 15.313756 2 C s
14 -13.043134 1 C s 109 -11.045004 4 C s
10 -9.810809 1 C s 177 -5.797439 10 H s
64 -5.139689 3 Cl s 105 -4.228104 4 C s
11 -3.227256 1 C px 35 -3.235921 2 C s
Vector 74 Occ=0.000000D+00 E= 6.574739D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.099841 2 C s 14 -9.152464 1 C s
80 -3.993990 3 Cl s 44 -3.000128 2 C px
137 -2.926710 6 H s 127 2.906444 5 H s
110 2.656526 4 C px 46 2.301904 2 C pz
106 2.306924 4 C px 64 1.614429 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.693834D-01
MO Center= -2.8D-01, -1.5D-01, -4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.263303 2 C s 109 -11.649139 4 C s
10 10.570940 1 C s 64 -8.021431 3 Cl s
157 -4.666354 8 H s 40 3.474957 2 C px
177 -3.316220 10 H s 167 -2.982460 9 H s
63 2.856935 3 Cl s 147 -2.760616 7 H s
Vector 76 Occ=0.000000D+00 E= 6.931558D-01
MO Center= 6.2D-02, -6.0D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.621577 4 C s 105 10.174908 4 C s
39 -8.938277 2 C s 80 8.365791 3 Cl s
45 -5.140101 2 C py 41 4.482154 2 C py
107 4.419027 4 C py 64 -3.815261 3 Cl s
10 -3.704855 1 C s 40 -2.832539 2 C px
Vector 77 Occ=0.000000D+00 E= 7.338468D-01
MO Center= -4.3D-01, -2.3D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.900743 2 C s 109 -11.826945 4 C s
80 -10.943845 3 Cl s 39 -9.058438 2 C s
14 7.209301 1 C s 105 4.435900 4 C s
46 4.189774 2 C pz 64 3.958694 3 Cl s
157 -3.954295 8 H s 35 3.414126 2 C s
Vector 78 Occ=0.000000D+00 E= 7.411399D-01
MO Center= -5.9D-01, -5.4D-01, -3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.319881 2 C s 39 -16.711494 2 C s
14 -14.504234 1 C s 10 9.522072 1 C s
109 -7.993526 4 C s 105 4.373174 4 C s
35 4.299438 2 C s 40 3.718514 2 C px
11 3.406213 1 C px 15 -3.130627 1 C px
Vector 79 Occ=0.000000D+00 E= 7.943541D-01
MO Center= -1.6D-01, -2.7D-02, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.856258 2 C s 39 -10.006632 2 C s
14 -9.042486 1 C s 10 4.627694 1 C s
80 -3.090829 3 Cl s 105 2.844051 4 C s
35 2.803948 2 C s 64 2.103773 3 Cl s
11 2.016132 1 C px 15 -2.015655 1 C px
Vector 80 Occ=0.000000D+00 E= 8.105046D-01
MO Center= -2.4D-01, -5.5D-01, -5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.469556 2 C s 39 -4.221117 2 C s
109 -3.662236 4 C s 105 3.172030 4 C s
14 -3.042647 1 C s 106 2.478148 4 C px
40 -2.173943 2 C px 12 -2.100118 1 C py
136 -1.852686 6 H s 107 1.603281 4 C py
Vector 81 Occ=0.000000D+00 E= 8.531275D-01
MO Center= -3.3D-01, -4.0D-01, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.136482 1 C s 43 4.948484 2 C s
14 -4.855906 1 C s 39 -3.613125 2 C s
105 -2.315538 4 C s 6 -1.706576 1 C s
11 1.244080 1 C px 15 -1.144442 1 C px
101 1.120529 4 C s 64 1.056133 3 Cl s
Vector 82 Occ=0.000000D+00 E= 8.762830D-01
MO Center= 1.9D-01, 2.4D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.934558 3 Cl s 39 -6.348708 2 C s
43 6.162013 2 C s 80 -4.115340 3 Cl s
63 -2.952340 3 Cl s 105 -2.781577 4 C s
10 2.510559 1 C s 90 -1.860000 3 Cl dxx
35 1.597428 2 C s 109 1.574715 4 C s
Vector 83 Occ=0.000000D+00 E= 9.076395D-01
MO Center= -4.7D-01, -7.7D-01, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.657211 2 C s 109 -2.133597 4 C s
40 -2.027144 2 C px 10 -2.014782 1 C s
106 1.559292 4 C px 44 1.519425 2 C px
39 1.450699 2 C s 41 1.431285 2 C py
136 -1.422327 6 H s 80 -1.345164 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.532543D-01
MO Center= -4.7D-01, -8.7D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.911742 2 C s 10 5.663396 1 C s
109 4.313927 4 C s 40 2.521705 2 C px
39 -2.186122 2 C s 106 -1.605160 4 C px
11 1.543359 1 C px 80 1.545642 3 Cl s
64 -1.513483 3 Cl s 6 -1.472913 1 C s
Vector 85 Occ=0.000000D+00 E= 9.788779D-01
MO Center= 3.1D-01, -1.2D+00, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.602943 2 C s 39 4.313118 2 C s
105 -4.151859 4 C s 109 3.898362 4 C s
64 -3.044140 3 Cl s 10 2.752034 1 C s
106 1.661974 4 C px 42 1.393389 2 C pz
35 -1.290142 2 C s 40 1.264317 2 C px
Vector 86 Occ=0.000000D+00 E= 1.013156D+00
MO Center= -3.9D-01, -5.0D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.540483 2 C s 42 4.638752 2 C pz
105 -4.552207 4 C s 41 -3.485494 2 C py
43 -3.261755 2 C s 40 -2.709636 2 C px
106 2.661950 4 C px 176 2.595214 10 H s
177 1.996218 10 H s 13 -1.631667 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.037104D+00
MO Center= -3.3D-01, -8.3D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.545730 3 Cl s 10 3.364938 1 C s
39 -3.288366 2 C s 105 2.779928 4 C s
43 2.665852 2 C s 41 1.841464 2 C py
107 1.752962 4 C py 46 1.576269 2 C pz
42 1.565511 2 C pz 6 -1.542176 1 C s
Vector 88 Occ=0.000000D+00 E= 1.062832D+00
MO Center= -1.1D-01, -5.7D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.979896 2 C s 64 -5.838138 3 Cl s
14 2.957055 1 C s 43 -2.809439 2 C s
35 -1.959871 2 C s 63 1.881065 3 Cl s
46 -1.675448 2 C pz 109 1.668995 4 C s
41 1.507009 2 C py 177 -1.510676 10 H s
Vector 89 Occ=0.000000D+00 E= 1.091127D+00
MO Center= -7.5D-01, -4.5D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.091455 2 C s 105 -4.208079 4 C s
109 -2.707774 4 C s 14 -2.606855 1 C s
39 1.931867 2 C s 12 -1.894972 1 C py
80 -1.481156 3 Cl s 46 1.425054 2 C pz
107 -1.417240 4 C py 101 1.397449 4 C s
Vector 90 Occ=0.000000D+00 E= 1.105434D+00
MO Center= -2.8D-01, -1.0D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.865451 4 C s 39 2.570936 2 C s
64 -2.478965 3 Cl s 105 -2.215402 4 C s
40 1.897871 2 C px 41 -1.840933 2 C py
14 -1.492959 1 C s 12 1.462851 1 C py
146 -1.425568 7 H s 128 -1.230443 5 H s
Vector 91 Occ=0.000000D+00 E= 1.155579D+00
MO Center= -8.1D-01, -4.4D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.168973 2 C pz 13 4.060087 1 C pz
10 2.705338 1 C s 39 -1.817257 2 C s
105 1.542135 4 C s 166 1.491207 9 H s
176 -1.461588 10 H s 41 -1.447032 2 C py
17 -1.434799 1 C pz 108 1.385690 4 C pz
Vector 92 Occ=0.000000D+00 E= 1.183578D+00
MO Center= -9.0D-01, -3.8D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.260121 2 C s 39 7.366680 2 C s
14 -5.845626 1 C s 10 -5.263360 1 C s
105 -4.207833 4 C s 64 -3.888463 3 Cl s
109 -3.180396 4 C s 44 -2.544903 2 C px
27 2.497681 1 C dyy 6 2.447671 1 C s
Vector 93 Occ=0.000000D+00 E= 1.199743D+00
MO Center= -2.5D-01, -6.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.980173 2 C s 41 4.323064 2 C py
101 3.319997 4 C s 39 -2.819673 2 C s
109 -2.741857 4 C s 12 -2.659775 1 C py
105 -2.603746 4 C s 119 2.364441 4 C dxx
122 2.097582 4 C dyy 45 -1.965444 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214927D+00
MO Center= -4.5D-01, -8.4D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.042181 2 C s 64 -3.679364 3 Cl s
10 -3.386238 1 C s 39 2.643107 2 C s
109 -2.311203 4 C s 105 -2.110548 4 C s
41 1.815654 2 C py 13 1.783862 1 C pz
14 1.697047 1 C s 119 1.661609 4 C dxx
Vector 95 Occ=0.000000D+00 E= 1.237012D+00
MO Center= -5.0D-01, -7.3D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.853171 4 C s 43 -4.556944 2 C s
101 -3.588431 4 C s 10 -2.883025 1 C s
119 -2.599638 4 C dxx 124 -2.413693 4 C dzz
46 -2.384489 2 C pz 109 2.016602 4 C s
6 1.724987 1 C s 122 -1.612564 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.274386D+00
MO Center= -2.5D-01, -9.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.290494 4 C s 43 -9.714066 2 C s
39 -9.218114 2 C s 14 4.663133 1 C s
107 4.015345 4 C py 10 2.441113 1 C s
106 -2.439996 4 C px 41 2.349418 2 C py
101 -2.327130 4 C s 124 -2.208630 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.283840D+00
MO Center= -6.8D-01, -7.1D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.713010 1 C s 43 -5.123147 2 C s
109 4.940143 4 C s 11 3.766785 1 C px
105 -3.489766 4 C s 6 -3.205866 1 C s
29 -3.021017 1 C dzz 40 2.679882 2 C px
14 2.611951 1 C s 27 -2.348201 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.315693D+00
MO Center= -2.8D-02, -8.3D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.909263 2 C px 10 3.495186 1 C s
105 -2.771309 4 C s 109 2.555403 4 C s
39 2.537757 2 C s 11 2.293998 1 C px
43 -2.270732 2 C s 107 -2.037897 4 C py
64 -1.912508 3 Cl s 127 -1.694954 5 H s
Vector 99 Occ=0.000000D+00 E= 1.333383D+00
MO Center= -8.4D-01, -5.3D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.853807 4 C s 43 -3.258204 2 C s
40 -3.190963 2 C px 14 2.729492 1 C s
64 -2.657488 3 Cl s 107 2.585154 4 C py
10 -2.516520 1 C s 44 2.526143 2 C px
41 2.442815 2 C py 39 2.406599 2 C s
Vector 100 Occ=0.000000D+00 E= 1.341851D+00
MO Center= -6.4D-01, -5.9D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.652535 2 C s 109 -6.182310 4 C s
39 -5.933902 2 C s 105 3.957911 4 C s
14 -3.477010 1 C s 41 2.774379 2 C py
58 2.085109 2 C dzz 106 -2.024751 4 C px
35 1.990497 2 C s 10 -1.964068 1 C s
Vector 101 Occ=0.000000D+00 E= 1.379302D+00
MO Center= -1.0D+00, -3.4D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.271066 1 C s 119 2.354560 4 C dxx
136 -2.261983 6 H s 39 -2.108703 2 C s
10 -1.970330 1 C s 11 1.933385 1 C px
101 1.893583 4 C s 40 -1.780998 2 C px
109 1.707271 4 C s 43 -1.591887 2 C s
Vector 102 Occ=0.000000D+00 E= 1.397614D+00
MO Center= -1.9D-01, -5.3D-01, -5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.395893 2 C s 10 2.711903 1 C s
6 -2.263048 1 C s 24 -2.098112 1 C dxx
146 1.659537 7 H s 27 -1.541847 1 C dyy
58 -1.503059 2 C dzz 64 -1.492251 3 Cl s
25 1.414089 1 C dxy 57 -1.384195 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.422856D+00
MO Center= -5.5D-01, -6.0D-01, -5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.265655 2 C s 10 -4.604303 1 C s
80 -3.149747 3 Cl s 146 -3.025346 7 H s
6 2.884060 1 C s 27 2.694916 1 C dyy
101 2.616513 4 C s 119 2.514137 4 C dxx
105 -2.321293 4 C s 177 -2.284816 10 H s
Vector 104 Occ=0.000000D+00 E= 1.450032D+00
MO Center= -1.1D-01, -9.4D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.627607 2 C s 6 3.916824 1 C s
40 3.666562 2 C px 10 -3.601449 1 C s
29 3.405924 1 C dzz 24 3.221713 1 C dxx
39 -2.800647 2 C s 109 -2.188849 4 C s
44 -2.158324 2 C px 14 -2.053689 1 C s
Vector 105 Occ=0.000000D+00 E= 1.479744D+00
MO Center= -6.1D-01, -1.8D-01, -9.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.150622 2 C s 109 -6.787135 4 C s
39 5.524625 2 C s 14 -3.803013 1 C s
177 -3.595903 10 H s 80 -3.236795 3 Cl s
28 -2.267655 1 C dyz 10 -1.851395 1 C s
166 1.704309 9 H s 40 -1.418835 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493740D+00
MO Center= -2.0D-01, -9.6D-01, -4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.841980 2 C s 39 7.585316 2 C s
109 4.301443 4 C s 35 -2.300895 2 C s
56 -2.288844 2 C dyy 12 2.208338 1 C py
126 2.196946 5 H s 121 2.159941 4 C dxz
146 -1.968900 7 H s 120 -1.926398 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.500480D+00
MO Center= -9.7D-01, -8.2D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.826817 2 C s 109 -4.428513 4 C s
10 4.142330 1 C s 105 4.074821 4 C s
156 3.841511 8 H s 176 -2.909634 10 H s
35 2.802487 2 C s 13 -2.641317 1 C pz
101 -2.616105 4 C s 39 -2.578951 2 C s
Vector 108 Occ=0.000000D+00 E= 1.510955D+00
MO Center= -4.1D-02, -7.7D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.853468 1 C s 14 -5.140906 1 C s
39 -4.269264 2 C s 105 -3.706791 4 C s
6 -3.300696 1 C s 109 3.017915 4 C s
166 2.941210 9 H s 29 -2.860340 1 C dzz
27 -2.567825 1 C dyy 40 2.338537 2 C px
Vector 109 Occ=0.000000D+00 E= 1.529684D+00
MO Center= -3.3D-01, -1.1D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.386383 2 C s 10 8.038557 1 C s
39 -6.270611 2 C s 6 -4.132031 1 C s
35 3.291430 2 C s 80 -3.135843 3 Cl s
105 3.117733 4 C s 29 -3.094201 1 C dzz
14 -3.034163 1 C s 58 2.880555 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.579750D+00
MO Center= -2.2D-01, -7.8D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.494172 4 C s 14 4.165104 1 C s
109 -3.698841 4 C s 122 -2.756122 4 C dyy
57 2.677817 2 C dyz 124 -2.612545 4 C dzz
166 2.466751 9 H s 26 -2.405131 1 C dxz
28 -2.105124 1 C dyz 123 1.871303 4 C dyz
Vector 111 Occ=0.000000D+00 E= 1.592252D+00
MO Center= -7.9D-01, -4.2D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.581444 2 C s 10 -10.428988 1 C s
43 -8.702114 2 C s 109 6.501840 4 C s
105 -4.964635 4 C s 35 -4.763472 2 C s
58 -4.162529 2 C dzz 53 -4.050941 2 C dxx
56 -3.952477 2 C dyy 157 2.926723 8 H s
Vector 112 Occ=0.000000D+00 E= 1.618617D+00
MO Center= -7.0D-01, -3.2D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.490004 2 C s 105 -5.402362 4 C s
10 4.158546 1 C s 176 -3.469844 10 H s
55 -3.315229 2 C dxz 39 3.029979 2 C s
14 -2.958608 1 C s 26 -2.932048 1 C dxz
177 -2.789636 10 H s 109 -2.560254 4 C s
Vector 113 Occ=0.000000D+00 E= 1.633905D+00
MO Center= -1.0D+00, -3.2D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.861705 2 C s 14 9.819275 1 C s
43 -8.983799 2 C s 105 -6.226534 4 C s
35 -5.730323 2 C s 58 -4.767406 2 C dzz
176 4.120167 10 H s 56 -3.541014 2 C dyy
6 3.291921 1 C s 53 -3.263560 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.722301D+00
MO Center= -4.0D-01, -8.8D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.646476 1 C s 136 -4.852733 6 H s
64 4.445326 3 Cl s 109 4.418931 4 C s
6 -4.281795 1 C s 119 4.260257 4 C dxx
27 -3.893142 1 C dyy 43 -3.384350 2 C s
146 3.187597 7 H s 39 -2.791564 2 C s
Vector 115 Occ=0.000000D+00 E= 1.758851D+00
MO Center= -1.8D-01, -5.7D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.637521 1 C s 126 -4.155215 5 H s
80 -4.128974 3 Cl s 43 3.396057 2 C s
54 3.399575 2 C dxy 101 3.361833 4 C s
6 3.170910 1 C s 53 -3.067077 2 C dxx
123 -2.676568 4 C dyz 120 2.662530 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.819251D+00
MO Center= 3.5D-01, 5.6D-01, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.351512 3 Cl s 39 -6.189996 2 C s
80 -6.001313 3 Cl s 95 -4.704273 3 Cl dzz
90 -4.663450 3 Cl dxx 93 -4.675107 3 Cl dyy
35 2.942435 2 C s 53 2.585918 2 C dxx
109 2.470643 4 C s 58 2.283142 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.351771D+00
MO Center= 3.8D-01, 7.7D-01, 6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.112906 4 C s 14 -1.838575 1 C s
74 -1.668000 3 Cl px 71 1.499957 3 Cl px
75 1.207041 3 Cl py 72 -1.076826 3 Cl py
77 0.991186 3 Cl px 43 -0.927947 2 C s
44 -0.872989 2 C px 78 -0.761730 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.370045D+00
MO Center= 4.8D-01, 9.3D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.122665 2 C s 39 -2.521926 2 C s
76 1.611798 3 Cl pz 73 -1.446613 3 Cl pz
80 -1.246205 3 Cl s 74 -1.075180 3 Cl px
10 1.061669 1 C s 105 1.054285 4 C s
109 -1.043923 4 C s 75 -1.015697 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.452798D+00
MO Center= 4.1D-01, 7.7D-01, 6.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.416832 2 C s 39 3.078929 2 C s
14 -2.709803 1 C s 10 -2.096066 1 C s
105 -1.781437 4 C s 109 -1.273689 4 C s
85 1.078862 3 Cl dxy 6 0.882304 1 C s
46 0.835168 2 C pz 176 -0.727720 10 H s
Vector 120 Occ=0.000000D+00 E= 2.471068D+00
MO Center= 4.5D-01, 8.6D-01, 6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.450489 2 C s 105 -2.021689 4 C s
109 -1.856067 4 C s 10 1.309937 1 C s
107 -0.919798 4 C py 80 -0.895217 3 Cl s
86 -0.861563 3 Cl dxz 40 0.761257 2 C px
101 0.756355 4 C s 85 0.706774 3 Cl dxy
Vector 121 Occ=0.000000D+00 E= 2.483859D+00
MO Center= 4.3D-01, 7.3D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.962438 3 Cl s 75 1.485946 3 Cl py
109 -1.297239 4 C s 76 1.280399 3 Cl pz
42 1.239552 2 C pz 72 -1.107821 3 Cl py
45 -1.101690 2 C py 73 -0.938816 3 Cl pz
39 0.876710 2 C s 88 -0.785231 3 Cl dyz
Vector 122 Occ=0.000000D+00 E= 2.532501D+00
MO Center= 1.4D-01, 5.5D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.521778 2 C px 10 1.482045 1 C s
43 -1.467392 2 C s 39 -1.356795 2 C s
86 -1.122396 3 Cl dxz 126 1.077155 5 H s
156 -1.040343 8 H s 101 -1.023467 4 C s
136 0.976531 6 H s 109 0.932050 4 C s
Vector 123 Occ=0.000000D+00 E= 2.579478D+00
MO Center= 4.0D-01, 6.1D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.557037 2 C s 39 -3.121698 2 C s
14 -3.089543 1 C s 109 -2.046368 4 C s
41 1.134857 2 C py 105 0.934834 4 C s
46 -0.923628 2 C pz 136 -0.862634 6 H s
85 -0.839228 3 Cl dxy 177 -0.840662 10 H s
Vector 124 Occ=0.000000D+00 E= 2.642054D+00
MO Center= -8.9D-01, -2.5D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.740467 2 C s 39 -2.861170 2 C s
176 2.678381 10 H s 146 -2.568955 7 H s
109 -2.435752 4 C s 156 2.084674 8 H s
13 -1.900352 1 C pz 14 -1.675283 1 C s
42 1.683575 2 C pz 136 -1.411293 6 H s
Vector 125 Occ=0.000000D+00 E= 2.733975D+00
MO Center= 1.3D-01, 4.2D-02, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.790148 3 Cl s 43 -3.045460 2 C s
39 -2.456233 2 C s 136 -2.036242 6 H s
166 1.736306 9 H s 14 1.726802 1 C s
94 1.318870 3 Cl dyz 42 -1.261218 2 C pz
90 -1.186959 3 Cl dxx 88 -1.063145 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.743655D+00
MO Center= -1.4D-01, -5.0D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.797507 3 Cl s 109 4.198068 4 C s
43 -2.918935 2 C s 166 -2.468598 9 H s
136 2.245876 6 H s 126 2.102470 5 H s
39 -2.011222 2 C s 63 -1.478023 3 Cl s
41 -1.412684 2 C py 90 -1.365935 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.762362D+00
MO Center= 1.3D-01, -1.3D+00, 9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.288293 5 H s 14 1.521828 1 C s
128 -1.443420 5 H s 64 -1.435244 3 Cl s
166 1.363155 9 H s 110 -1.284523 4 C px
106 1.277312 4 C px 108 -1.280900 4 C pz
125 -1.179223 5 H s 44 1.130219 2 C px
Vector 128 Occ=0.000000D+00 E= 2.854993D+00
MO Center= -2.4D-01, -4.0D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.182262 6 H s 146 -3.050562 7 H s
43 1.978641 2 C s 12 1.862872 1 C py
14 -1.763033 1 C s 106 -1.652146 4 C px
39 -1.359061 2 C s 101 -1.343595 4 C s
110 1.229327 4 C px 10 1.085517 1 C s
Vector 129 Occ=0.000000D+00 E= 2.871407D+00
MO Center= 1.5D-01, -1.2D+00, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.635180 1 C s 14 -1.714724 1 C s
104 -1.235088 4 C pz 110 -1.231215 4 C px
126 1.190216 5 H s 176 -1.161107 10 H s
166 -1.147641 9 H s 106 1.130872 4 C px
138 1.076503 6 H s 109 1.062915 4 C s
Vector 130 Occ=0.000000D+00 E= 2.922569D+00
MO Center= -1.8D-01, -2.7D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.989533 10 H s 156 -2.390731 8 H s
126 -1.728030 5 H s 35 -1.717392 2 C s
41 -1.672069 2 C py 42 1.656743 2 C pz
184 1.498541 10 H pz 43 1.431866 2 C s
178 -1.390089 10 H s 105 -1.322477 4 C s
Vector 131 Occ=0.000000D+00 E= 2.980361D+00
MO Center= -5.4D-01, -8.7D-01, -4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.975423 2 C s 14 5.743984 1 C s
166 3.177210 9 H s 156 2.537083 8 H s
109 2.266868 4 C s 10 -2.191679 1 C s
136 1.928321 6 H s 6 -1.908884 1 C s
101 -1.856196 4 C s 146 1.738684 7 H s
Vector 132 Occ=0.000000D+00 E= 3.031375D+00
MO Center= -3.6D-01, -7.3D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.472166 1 C s 156 -2.185618 8 H s
126 2.089920 5 H s 105 -1.265018 4 C s
122 -1.087919 4 C dyy 123 1.006942 4 C dyz
36 0.927098 2 C px 106 0.922549 4 C px
101 -0.785378 4 C s 166 -0.788381 9 H s
Vector 133 Occ=0.000000D+00 E= 3.143039D+00
MO Center= -5.0D-01, -5.8D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.535113 7 H s 105 -2.025615 4 C s
136 1.868120 6 H s 10 -1.520156 1 C s
109 1.475499 4 C s 43 -1.453589 2 C s
12 -1.260055 1 C py 120 0.792063 4 C dxy
25 0.729646 1 C dxy 8 -0.713762 1 C py
Vector 134 Occ=0.000000D+00 E= 3.209963D+00
MO Center= -1.1D+00, -5.1D-01, -5.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.572557 2 C s 166 -2.321288 9 H s
176 1.392533 10 H s 156 1.289560 8 H s
28 1.260510 1 C dyz 13 -1.251733 1 C pz
26 1.076596 1 C dxz 42 1.068922 2 C pz
17 0.888303 1 C pz 80 -0.846324 3 Cl s
Vector 135 Occ=0.000000D+00 E= 3.236531D+00
MO Center= -7.5D-01, -5.0D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.946627 4 C s 43 1.862766 2 C s
14 -1.661392 1 C s 156 1.627397 8 H s
146 -1.216468 7 H s 39 -1.140510 2 C s
176 -1.032734 10 H s 26 0.843939 1 C dxz
58 0.817558 2 C dzz 42 -0.787357 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.267525D+00
MO Center= 2.1D-01, -1.5D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.430948 5 H s 43 2.035172 2 C s
105 -1.642087 4 C s 121 1.285265 4 C dxz
120 -1.271441 4 C dxy 123 1.145323 4 C dyz
156 0.912030 8 H s 115 -0.869353 4 C dxz
117 -0.847084 4 C dyz 64 -0.792750 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.305335D+00
MO Center= 3.0D-01, -1.3D+00, -2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.835531 1 C s 39 -2.271202 2 C s
109 1.556985 4 C s 176 -1.556604 10 H s
40 1.521521 2 C px 136 1.494130 6 H s
42 -1.478464 2 C pz 106 -1.340484 4 C px
166 -1.141817 9 H s 64 1.117741 3 Cl s
Vector 138 Occ=0.000000D+00 E= 3.359300D+00
MO Center= 1.5D-01, -9.2D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.213423 2 C s 109 -1.830942 4 C s
10 -1.710918 1 C s 40 -1.513085 2 C px
41 -1.510045 2 C py 42 -1.382606 2 C pz
80 -1.378372 3 Cl s 35 1.358950 2 C s
123 1.217625 4 C dyz 126 1.222258 5 H s
Vector 139 Occ=0.000000D+00 E= 3.405006D+00
MO Center= -1.1D-02, -1.1D+00, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.790051 4 C s 10 -2.925659 1 C s
39 -1.901428 2 C s 109 -1.903570 4 C s
43 1.282658 2 C s 137 1.210383 6 H s
120 -1.055447 4 C dxy 106 -1.029462 4 C px
41 1.007812 2 C py 11 -0.990357 1 C px
Vector 140 Occ=0.000000D+00 E= 3.423391D+00
MO Center= -7.2D-01, -5.2D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.425807 1 C s 39 -2.895945 2 C s
43 -2.811273 2 C s 11 2.464671 1 C px
6 -2.173696 1 C s 109 2.183816 4 C s
126 -1.902098 5 H s 146 1.864970 7 H s
40 1.812022 2 C px 29 -1.707425 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.437059D+00
MO Center= 1.4D-02, -6.6D-01, -3.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.106609 2 C s 6 -1.830006 1 C s
105 -1.800244 4 C s 156 1.661680 8 H s
53 1.439176 2 C dxx 35 1.360846 2 C s
146 1.314714 7 H s 41 -1.302203 2 C py
24 -1.131140 1 C dxx 27 -1.129304 1 C dyy
Vector 142 Occ=0.000000D+00 E= 3.497350D+00
MO Center= -5.2D-01, -5.3D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.397723 6 H s 101 2.195717 4 C s
41 1.906384 2 C py 43 1.870455 2 C s
119 1.698097 4 C dxx 39 1.587994 2 C s
126 -1.407683 5 H s 109 -1.385585 4 C s
57 1.363899 2 C dyz 25 -1.316522 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.518971D+00
MO Center= -9.0D-01, -5.0D-01, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.136954 2 C s 42 2.487211 2 C pz
43 -2.492073 2 C s 105 -2.452060 4 C s
176 2.183106 10 H s 26 -1.690067 1 C dxz
10 -1.534854 1 C s 109 1.281985 4 C s
41 -1.185626 2 C py 13 -1.178285 1 C pz
Vector 144 Occ=0.000000D+00 E= 3.528750D+00
MO Center= -6.8D-01, -3.7D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.991741 1 C s 40 2.615862 2 C px
39 -2.532295 2 C s 11 2.348963 1 C px
53 -1.593961 2 C dxx 42 1.394144 2 C pz
7 1.343160 1 C px 24 1.267557 1 C dxx
14 -1.242879 1 C s 109 1.240623 4 C s
Vector 145 Occ=0.000000D+00 E= 3.566358D+00
MO Center= -7.1D-01, -5.5D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.659794 4 C s 109 -2.206018 4 C s
40 -1.814803 2 C px 39 -1.767843 2 C s
41 1.739617 2 C py 107 1.655524 4 C py
156 -1.587527 8 H s 176 -1.568192 10 H s
14 1.488935 1 C s 57 -1.489009 2 C dyz
Vector 146 Occ=0.000000D+00 E= 3.582039D+00
MO Center= -3.5D-01, -6.0D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.233709 2 C s 105 -2.442618 4 C s
109 2.113174 4 C s 41 -1.872123 2 C py
43 -1.438427 2 C s 55 1.424139 2 C dxz
106 1.320862 4 C px 102 1.310379 4 C px
10 -1.290648 1 C s 107 -1.277663 4 C py
Vector 147 Occ=0.000000D+00 E= 3.634701D+00
MO Center= -8.3D-02, -5.5D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.657732 2 C s 54 -2.504131 2 C dxy
105 -2.503431 4 C s 55 1.979564 2 C dxz
39 1.835715 2 C s 107 -1.837530 4 C py
25 -1.487842 1 C dxy 103 -1.204673 4 C py
48 1.146860 2 C dxy 80 -1.150524 3 Cl s
Vector 148 Occ=0.000000D+00 E= 3.660579D+00
MO Center= -4.6D-01, -4.0D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.380415 10 H s 6 3.130461 1 C s
166 -2.869196 9 H s 43 2.714646 2 C s
35 2.136887 2 C s 156 -2.049040 8 H s
14 -1.985847 1 C s 27 1.918873 1 C dyy
146 -1.926246 7 H s 29 1.844068 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.687508D+00
MO Center= -1.1D+00, -3.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.663412 8 H s 9 -2.919764 1 C pz
43 -2.892671 2 C s 13 -2.339339 1 C pz
166 -1.960098 9 H s 28 1.813250 1 C dyz
57 -1.535581 2 C dyz 146 -1.520905 7 H s
26 1.357778 1 C dxz 164 -1.358539 8 H pz
Vector 150 Occ=0.000000D+00 E= 3.711893D+00
MO Center= -6.9D-01, -4.5D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.748046 2 C s 126 -2.755379 5 H s
146 2.559731 7 H s 166 -2.507092 9 H s
8 -2.444779 1 C py 109 -2.240747 4 C s
25 1.663555 1 C dxy 12 -1.619275 1 C py
101 1.589379 4 C s 28 1.413001 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.738584D+00
MO Center= -4.5D-01, -5.5D-01, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.232500 2 C s 14 -3.541198 1 C s
109 -3.180348 4 C s 101 2.638129 4 C s
176 -2.619518 10 H s 136 -2.291227 6 H s
146 -2.159607 7 H s 119 2.099419 4 C dxx
58 2.069597 2 C dzz 54 1.954231 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816169D+00
MO Center= -1.7D+00, -4.5D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.654030 7 H pz 160 0.603366 8 H py
14 0.597309 1 C s 170 -0.550322 9 H py
173 0.534182 9 H py 43 -0.524414 2 C s
154 0.519965 7 H pz 171 0.514811 9 H pz
166 0.504150 9 H s 163 -0.444945 8 H py
Vector 153 Occ=0.000000D+00 E= 3.828330D+00
MO Center= -1.6D-01, -1.2D+00, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.238622 6 H s 102 -2.833083 4 C px
43 -2.321015 2 C s 119 -2.121615 4 C dxx
109 2.099917 4 C s 146 -2.084057 7 H s
120 2.023647 4 C dxy 123 -1.672970 4 C dyz
126 -1.666772 5 H s 39 1.497867 2 C s
Vector 154 Occ=0.000000D+00 E= 3.927016D+00
MO Center= -3.2D-01, -1.2D+00, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.428510 2 C s 14 -1.081651 1 C s
39 1.037141 2 C s 25 -0.817516 1 C dxy
109 -0.799788 4 C s 136 0.745365 6 H s
102 -0.739647 4 C px 176 -0.702791 10 H s
105 -0.654199 4 C s 8 0.601532 1 C py
Vector 155 Occ=0.000000D+00 E= 3.957371D+00
MO Center= 1.0D-01, -1.1D+00, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.755258 1 C s 43 -2.265428 2 C s
105 1.148563 4 C s 11 -1.015083 1 C px
15 0.869125 1 C px 146 -0.850363 7 H s
57 0.779282 2 C dyz 44 0.728772 2 C px
157 -0.703477 8 H s 7 -0.687921 1 C px
Vector 156 Occ=0.000000D+00 E= 3.974927D+00
MO Center= 3.1D-01, -2.0D+00, 2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.279548 2 C s 80 -1.288209 3 Cl s
14 -0.824084 1 C s 131 0.782948 5 H pz
46 0.718319 2 C pz 130 0.714695 5 H py
39 0.702461 2 C s 134 -0.683351 5 H pz
109 -0.674169 4 C s 64 -0.646993 3 Cl s
Vector 157 Occ=0.000000D+00 E= 3.979371D+00
MO Center= 2.1D-01, -1.2D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.375952 2 C s 39 1.359848 2 C s
14 -1.222568 1 C s 109 1.223648 4 C s
80 1.091525 3 Cl s 46 -1.060111 2 C pz
110 -1.016648 4 C px 11 0.906980 1 C px
121 0.869813 4 C dxz 57 -0.813863 2 C dyz
Vector 158 Occ=0.000000D+00 E= 4.046057D+00
MO Center= -1.2D+00, -3.5D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.343465 2 C pz 176 1.219207 10 H s
136 1.167308 6 H s 39 1.070800 2 C s
105 -1.055254 4 C s 35 -0.872886 2 C s
64 -0.863404 3 Cl s 177 0.849030 10 H s
58 -0.805585 2 C dzz 119 -0.771999 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.055452D+00
MO Center= -1.2D+00, -4.6D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.132420 1 C s 43 -1.526130 2 C s
39 -1.366514 2 C s 11 -1.230725 1 C px
105 1.131527 4 C s 147 -0.885713 7 H s
6 0.869069 1 C s 146 -0.870881 7 H s
106 -0.851091 4 C px 44 0.822631 2 C px
Vector 160 Occ=0.000000D+00 E= 4.096600D+00
MO Center= -2.1D-01, -6.0D-01, -7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.666976 2 C s 105 -2.323895 4 C s
43 -1.799457 2 C s 14 1.549289 1 C s
41 -1.473780 2 C py 107 -1.038616 4 C py
35 -1.007228 2 C s 176 0.990452 10 H s
64 0.893389 3 Cl s 40 -0.800338 2 C px
Vector 161 Occ=0.000000D+00 E= 4.104795D+00
MO Center= -1.7D-01, -5.1D-01, -7.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.035631 4 C dxx 101 1.007374 4 C s
136 -1.012278 6 H s 107 -0.990825 4 C py
41 0.873744 2 C py 39 0.844194 2 C s
166 0.835797 9 H s 105 -0.749957 4 C s
13 0.742750 1 C pz 43 0.740717 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135854D+00
MO Center= -1.0D+00, -4.3D-02, -7.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.380295 4 C s 41 1.110363 2 C py
42 -1.069030 2 C pz 39 -0.709601 2 C s
28 0.673479 1 C dyz 176 -0.646687 10 H s
179 -0.623625 10 H px 151 0.612721 7 H pz
154 -0.611979 7 H pz 182 0.608011 10 H px
Vector 163 Occ=0.000000D+00 E= 4.145055D+00
MO Center= -8.5D-01, -2.3D-01, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.425540 1 C s 40 1.289251 2 C px
43 1.260054 2 C s 41 -1.094210 2 C py
13 0.899951 1 C pz 39 -0.815455 2 C s
12 0.752864 1 C py 163 -0.687153 8 H py
160 0.663435 8 H py 182 -0.664971 10 H px
Vector 164 Occ=0.000000D+00 E= 4.189185D+00
MO Center= -7.2D-01, -9.5D-01, -5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.537354 2 C s 10 -1.316632 1 C s
12 1.264319 1 C py 107 -1.140912 4 C py
105 -1.102663 4 C s 40 -0.877005 2 C px
136 -0.847011 6 H s 106 0.838830 4 C px
119 0.779730 4 C dxx 41 -0.742380 2 C py
Vector 165 Occ=0.000000D+00 E= 4.249704D+00
MO Center= -2.0D-01, -1.0D+00, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.294620 2 C s 105 -3.178240 4 C s
43 2.239276 2 C s 126 1.760575 5 H s
136 1.611193 6 H s 103 1.384803 4 C py
121 1.329832 4 C dxz 10 -1.322252 1 C s
11 -1.096423 1 C px 37 1.080229 2 C py
Vector 166 Occ=0.000000D+00 E= 4.304301D+00
MO Center= -1.5D+00, -5.7D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.599739 1 C s 14 1.945043 1 C s
64 -1.798869 3 Cl s 43 1.586851 2 C s
109 -1.441207 4 C s 136 1.320229 6 H s
156 -1.230156 8 H s 119 -1.173384 4 C dxx
40 -1.146906 2 C px 11 1.067802 1 C px
Vector 167 Occ=0.000000D+00 E= 4.526370D+00
MO Center= -2.9D-01, -8.4D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.273865 2 C s 14 3.090929 1 C s
80 -2.996693 3 Cl s 64 1.545816 3 Cl s
177 -1.331837 10 H s 109 -1.122511 4 C s
157 -0.961411 8 H s 63 0.911612 3 Cl s
6 0.890462 1 C s 147 -0.877510 7 H s
Vector 168 Occ=0.000000D+00 E= 4.600801D+00
MO Center= 4.8D-01, 8.7D-01, 6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.247791 3 Cl s 63 6.868901 3 Cl s
90 -4.355178 3 Cl dxx 93 -4.316076 3 Cl dyy
95 -4.297290 3 Cl dzz 62 -3.715551 3 Cl s
109 3.387506 4 C s 84 -3.230013 3 Cl dxx
87 -3.234320 3 Cl dyy 89 -3.241470 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805330D+00
MO Center= -2.2D-01, -9.4D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.578816 2 C px 7 1.348848 1 C px
103 -1.258957 4 C py 40 1.223843 2 C px
37 -1.000678 2 C py 6 0.915733 1 C s
24 0.907551 1 C dxx 64 -0.891171 3 Cl s
122 -0.891772 4 C dyy 41 -0.804071 2 C py
Vector 170 Occ=0.000000D+00 E= 4.923363D+00
MO Center= 3.9D-01, -1.6D+00, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.755002 2 C s 102 -1.015406 4 C px
127 0.885568 5 H s 114 0.841607 4 C dxy
136 0.812477 6 H s 137 -0.811137 6 H s
103 -0.772442 4 C py 14 -0.762031 1 C s
110 0.756179 4 C px 176 0.752134 10 H s
Vector 171 Occ=0.000000D+00 E= 4.949655D+00
MO Center= 1.5D-01, -5.0D-01, -7.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.334689 2 C s 14 -2.083095 1 C s
177 -1.170637 10 H s 109 -1.138596 4 C s
56 0.973473 2 C dyy 37 -0.938314 2 C py
80 -0.900508 3 Cl s 64 0.895445 3 Cl s
101 -0.885410 4 C s 119 -0.888407 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.029328D+00
MO Center= -1.6D+00, -6.4D-01, -6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.336948 1 C pz 166 1.284236 9 H s
22 -1.155030 1 C dyz 43 -1.002393 2 C s
55 0.899670 2 C dxz 126 -0.895074 5 H s
80 0.866892 3 Cl s 64 -0.836538 3 Cl s
8 0.824654 1 C py 20 -0.792487 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.049159D+00
MO Center= -1.6D+00, -5.6D-02, -4.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.608563 2 C s 109 -2.412042 4 C s
8 1.373617 1 C py 146 -1.263094 7 H s
54 1.064254 2 C dxy 150 0.888229 7 H py
39 -0.832838 2 C s 19 -0.811750 1 C dxy
9 -0.802542 1 C pz 14 -0.762441 1 C s
Vector 174 Occ=0.000000D+00 E= 8.664620D+00
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.350116 4 C s 105 5.144990 4 C s
39 4.464795 2 C s 43 -3.472195 2 C s
113 -2.892788 4 C dxx 116 -2.895527 4 C dyy
118 -2.884110 4 C dzz 35 2.534511 2 C s
14 2.141785 1 C s 119 -2.112787 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.784233D+00
MO Center= -5.8D-01, -4.3D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.140071 2 C s 6 4.511805 1 C s
35 4.170598 2 C s 10 3.649084 1 C s
105 -3.650672 4 C s 43 -3.017061 2 C s
47 -2.344678 2 C dxx 52 -2.309671 2 C dzz
50 -2.276340 2 C dyy 53 -2.232523 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.824105D+00
MO Center= -9.1D-01, -4.3D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.956696 1 C s 39 -5.866343 2 C s
6 4.754852 1 C s 35 -3.013817 2 C s
105 3.017481 4 C s 21 -2.509361 1 C dyy
23 -2.510156 1 C dzz 18 -2.441038 1 C dxx
27 -2.213201 1 C dyy 29 -2.224150 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441240D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024896 3 Cl s 63 4.804404 3 Cl s
61 -3.154033 3 Cl s 84 -2.579786 3 Cl dxx
87 -2.581955 3 Cl dyy 89 -2.581795 3 Cl dzz
90 -2.007787 3 Cl dxx 93 -1.995589 3 Cl dyy
95 -1.996110 3 Cl dzz 80 -1.506935 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613421D+01
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.591525 3 Cl pz 67 2.569359 3 Cl pz
69 -2.285767 3 Cl py 66 -2.266106 3 Cl py
73 -1.847151 3 Cl pz 72 1.626977 3 Cl py
43 1.555060 2 C s 109 -1.039902 4 C s
76 1.012356 3 Cl pz 75 -0.888616 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616166D+01
MO Center= 5.2D-01, 9.5D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235294 3 Cl px 65 3.208242 3 Cl px
71 -2.307696 3 Cl px 74 1.265277 3 Cl px
69 -0.995141 3 Cl py 66 -0.986981 3 Cl py
70 -0.717749 3 Cl pz 67 -0.711903 3 Cl pz
72 0.711850 3 Cl py 77 -0.592718 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.724146D+01
MO Center= 5.0D-01, 9.3D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.472517 3 Cl py 69 2.468387 3 Cl py
67 2.243325 3 Cl pz 70 2.239416 3 Cl pz
72 -1.921956 3 Cl py 39 1.846252 2 C s
73 -1.746451 3 Cl pz 75 1.399054 3 Cl py
43 -1.296168 2 C s 76 1.279696 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457146D+01
MO Center= 4.6D-01, -1.4D+00, -2.3D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.287093 4 C s 101 5.684231 4 C s
39 4.920469 2 C s 97 -4.079239 4 C s
43 -3.488873 2 C s 14 2.578145 1 C s
116 -2.473029 4 C dyy 118 -2.468558 4 C dzz
113 -2.436865 4 C dxx 96 2.319654 4 C s
Vector 182 Occ=0.000000D+00 E= 3.498478D+01
MO Center= -1.2D+00, -3.6D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.173678 1 C s 6 5.413242 1 C s
39 4.745853 2 C s 2 -4.040236 1 C s
105 -2.841373 4 C s 18 -2.474576 1 C dxx
24 -2.463417 1 C dxx 21 -2.439508 1 C dyy
23 -2.449343 1 C dzz 27 -2.360013 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534373D+01
MO Center= -2.7D-01, -4.6D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.207088 2 C s 10 -5.963188 1 C s
105 -4.623218 4 C s 35 3.882811 2 C s
31 -3.775161 2 C s 43 -3.056546 2 C s
58 -2.921804 2 C dzz 56 -2.803278 2 C dyy
53 -2.779186 2 C dxx 109 2.426708 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214137D+02
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978685 3 Cl s 61 -1.764367 3 Cl s
59 -1.555374 3 Cl s 64 1.154211 3 Cl s
63 1.090972 3 Cl s 62 0.778699 3 Cl s
84 -0.619241 3 Cl dxx 87 -0.619733 3 Cl dyy
89 -0.619653 3 Cl dzz 90 -0.455673 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026527D+02
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061580D+01
MO Center= -4.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566545 2 C s 31 0.453229 2 C s
39 0.072806 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056304D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566422 4 C s 97 0.452734 4 C s
105 0.053088 4 C s 101 0.034137 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054713D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453573 1 C s
10 0.053519 1 C s 6 0.030790 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795469D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498200 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025687 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518795D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.891653 3 Cl pz 66 0.732704 3 Cl py
65 0.448265 3 Cl px 70 0.241697 3 Cl pz
69 0.198621 3 Cl py 68 0.121510 3 Cl px
73 0.033322 3 Cl pz 72 0.027723 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513914D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.931796 3 Cl px 67 -0.744424 3 Cl pz
66 0.335885 3 Cl py 68 0.252479 3 Cl px
70 -0.201705 3 Cl pz 69 0.091013 3 Cl py
71 0.033600 3 Cl px 73 -0.026877 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513659D+00
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940299 3 Cl py 65 -0.682556 3 Cl px
67 -0.430089 3 Cl pz 69 0.254780 3 Cl py
68 -0.184939 3 Cl px 70 -0.116530 3 Cl pz
72 0.034244 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.580188D-01
MO Center= 5.9D-02, 1.3D-01, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.433045 3 Cl s 35 0.319491 2 C s
62 -0.253489 3 Cl s 6 0.158838 1 C s
64 0.145229 3 Cl s 61 -0.132169 3 Cl s
101 0.125560 4 C s 31 -0.110471 2 C s
80 0.096326 3 Cl s 105 0.073492 4 C s
Vector 10 Occ=1.000000D+00 E=-8.479590D-01
MO Center= -2.5D-01, 1.4D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.481955 3 Cl s 62 -0.281872 3 Cl s
6 -0.274176 1 C s 64 0.198691 3 Cl s
35 -0.176156 2 C s 61 -0.147022 3 Cl s
101 -0.124207 4 C s 2 0.097162 1 C s
80 0.086738 3 Cl s 10 -0.081744 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745199D-01
MO Center= -3.5D-01, -8.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321181 4 C s 6 0.297386 1 C s
105 -0.153779 4 C s 35 -0.123994 2 C s
97 0.118076 4 C s 10 0.115163 1 C s
63 0.113008 3 Cl s 2 -0.104905 1 C s
36 -0.097953 2 C px 37 0.078055 2 C py
Vector 12 Occ=1.000000D+00 E=-6.624527D-01
MO Center= -5.8D-04, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.303976 2 C s 101 -0.232792 4 C s
63 -0.142754 3 Cl s 6 -0.131751 1 C s
105 -0.117175 4 C s 176 0.115904 10 H s
126 -0.109807 5 H s 175 0.109111 10 H s
31 -0.094140 2 C s 125 -0.092373 5 H s
Vector 13 Occ=1.000000D+00 E=-5.539018D-01
MO Center= -9.6D-02, -6.8D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.202435 2 C s 102 0.165974 4 C px
136 0.164523 6 H s 38 -0.146110 2 C pz
98 0.120677 4 C px 135 0.113819 6 H s
9 -0.107892 1 C pz 146 0.107929 7 H s
42 -0.105343 2 C pz 7 -0.100794 1 C px
Vector 14 Occ=1.000000D+00 E=-5.183526D-01
MO Center= -7.8D-01, -2.9D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184739 1 C py 166 -0.170994 9 H s
37 0.149574 2 C py 64 -0.135291 3 Cl s
74 -0.128135 3 Cl px 4 0.126314 1 C py
165 -0.126474 9 H s 9 0.122079 1 C pz
76 -0.122173 3 Cl pz 12 0.114334 1 C py
Vector 15 Occ=1.000000D+00 E=-5.038850D-01
MO Center= -3.2D-01, -9.5D-01, -8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.181066 5 H s 103 -0.161366 4 C py
36 -0.149102 2 C px 156 -0.144594 8 H s
125 0.128945 5 H s 7 0.123768 1 C px
9 -0.124294 1 C pz 75 0.119240 3 Cl py
99 -0.114780 4 C py 38 -0.100464 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.449778D-01
MO Center= -1.8D-01, -6.5D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.196721 2 C px 7 0.183095 1 C px
102 0.174845 4 C px 136 0.160122 6 H s
40 -0.155480 2 C px 106 0.138645 4 C px
146 -0.128103 7 H s 32 -0.126705 2 C px
98 0.124107 4 C px 3 0.121878 1 C px
Vector 17 Occ=1.000000D+00 E=-4.435819D-01
MO Center= -8.1D-01, -3.2D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.162114 8 H s 43 -0.156856 2 C s
8 0.150632 1 C py 76 0.148612 3 Cl pz
9 -0.144487 1 C pz 37 -0.137813 2 C py
146 0.137681 7 H s 12 0.122734 1 C py
155 -0.120915 8 H s 176 -0.118257 10 H s
Vector 18 Occ=1.000000D+00 E=-4.275979D-01
MO Center= -4.6D-01, 4.6D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245558 3 Cl py 76 0.198210 3 Cl pz
166 -0.160701 9 H s 66 -0.156993 3 Cl py
38 -0.144403 2 C pz 9 0.138563 1 C pz
64 0.132740 3 Cl s 42 -0.128002 2 C pz
37 -0.127055 2 C py 67 -0.127022 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.598250D-01
MO Center= 4.2D-01, 7.5D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.384108 3 Cl px 75 -0.307618 3 Cl py
77 0.267867 3 Cl px 65 -0.235830 3 Cl px
78 -0.218482 3 Cl py 76 0.208700 3 Cl pz
66 0.188400 3 Cl py 71 0.179099 3 Cl px
43 -0.161973 2 C s 72 -0.142609 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.561662D-01
MO Center= 4.0D-01, 7.6D-01, 5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.350330 3 Cl px 76 -0.344981 3 Cl pz
77 0.244243 3 Cl px 79 -0.244718 3 Cl pz
65 -0.215184 3 Cl px 67 0.211430 3 Cl pz
75 0.198061 3 Cl py 71 0.163797 3 Cl px
73 -0.160816 3 Cl pz 176 -0.141485 10 H s
Vector 21 Occ=0.000000D+00 E=-5.818275D-02
MO Center= 4.2D-01, -1.5D+00, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.794332 2 C s 80 -0.733161 3 Cl s
109 -0.723085 4 C s 105 -0.642722 4 C s
46 0.450953 2 C pz 39 0.367212 2 C s
108 0.355257 4 C pz 110 0.300998 4 C px
112 0.230650 4 C pz 127 0.226848 5 H s
Vector 22 Occ=0.000000D+00 E=-8.382541D-04
MO Center= -8.6D-01, -7.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.191681 1 C s 43 -2.417792 2 C s
109 1.910246 4 C s 168 -1.278933 9 H s
178 -1.247899 10 H s 148 -1.035474 7 H s
158 -0.900464 8 H s 44 0.871025 2 C px
138 -0.873240 6 H s 128 -0.744844 5 H s
Vector 23 Occ=0.000000D+00 E= 1.654766D-02
MO Center= -5.0D-01, -8.7D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.929882 2 C s 14 -3.997493 1 C s
178 -3.335472 10 H s 128 1.690150 5 H s
158 1.574564 8 H s 46 -0.944267 2 C pz
45 0.780792 2 C py 168 0.739682 9 H s
138 -0.616314 6 H s 109 -0.587177 4 C s
Vector 24 Occ=0.000000D+00 E= 1.888871D-02
MO Center= 1.7D-01, -1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.151099 1 C s 138 2.604300 6 H s
148 -2.202442 7 H s 109 -1.597671 4 C s
43 -1.523402 2 C s 128 1.310260 5 H s
110 -0.981818 4 C px 168 -0.701380 9 H s
16 0.662380 1 C py 158 -0.590799 8 H s
Vector 25 Occ=0.000000D+00 E= 3.323091D-02
MO Center= -1.8D+00, -8.4D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.838273 9 H s 158 -2.369368 8 H s
148 -2.062877 7 H s 43 2.021879 2 C s
80 -1.500013 3 Cl s 17 0.927904 1 C pz
16 0.916220 1 C py 138 -0.869623 6 H s
46 0.715934 2 C pz 109 0.509778 4 C s
Vector 26 Occ=0.000000D+00 E= 4.232758D-02
MO Center= -3.6D-02, -8.3D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.215562 2 C s 14 -4.776589 1 C s
109 -4.336465 4 C s 138 4.208737 6 H s
178 -3.402696 10 H s 128 -3.243888 5 H s
148 2.231081 7 H s 110 -1.728146 4 C px
111 -1.714139 4 C py 80 -1.510624 3 Cl s
Vector 27 Occ=0.000000D+00 E= 5.048426D-02
MO Center= -9.5D-01, -6.4D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.917370 4 C s 43 -5.255022 2 C s
158 4.251448 8 H s 148 -4.081371 7 H s
128 -3.934931 5 H s 110 -2.821977 4 C px
138 2.449307 6 H s 16 1.791813 1 C py
45 1.527063 2 C py 80 -1.436201 3 Cl s
Vector 28 Occ=0.000000D+00 E= 5.295806D-02
MO Center= 2.0D-01, 6.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.826927 1 C s 43 -3.252542 2 C s
80 -3.246788 3 Cl s 109 2.683625 4 C s
138 -2.301048 6 H s 46 1.955038 2 C pz
168 -1.773115 9 H s 45 1.764158 2 C py
128 1.517071 5 H s 15 1.482178 1 C px
Vector 29 Occ=0.000000D+00 E= 7.363395D-02
MO Center= 2.0D-01, -5.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.837009 2 C s 109 -11.798264 4 C s
14 -8.611290 1 C s 46 3.533375 2 C pz
178 3.517074 10 H s 15 -3.307022 1 C px
168 -3.297887 9 H s 45 -2.887684 2 C py
110 2.553125 4 C px 111 -2.565200 4 C py
Vector 30 Occ=0.000000D+00 E= 8.230039D-02
MO Center= -2.7D-01, -6.6D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.257724 2 C py 43 4.112569 2 C s
109 -3.664431 4 C s 80 3.306395 3 Cl s
158 2.697544 8 H s 14 -2.637047 1 C s
111 -2.149042 4 C py 128 -1.796728 5 H s
16 1.720662 1 C py 17 -1.013135 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.091741D-02
MO Center= -1.9D-01, -4.0D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.259749 2 C s 14 -12.450245 1 C s
109 -8.745367 4 C s 44 -4.349574 2 C px
15 -4.195396 1 C px 80 -3.577658 3 Cl s
178 3.076451 10 H s 46 3.033861 2 C pz
110 2.766940 4 C px 148 -2.191003 7 H s
Vector 32 Occ=0.000000D+00 E= 1.092006D-01
MO Center= -4.2D-01, 1.2D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.503492 2 C s 109 -11.749816 4 C s
45 -5.627593 2 C py 168 4.139335 9 H s
44 3.100328 2 C px 111 -2.882001 4 C py
17 2.833926 1 C pz 158 -2.810343 8 H s
16 2.536640 1 C py 138 -1.908149 6 H s
Vector 33 Occ=0.000000D+00 E= 1.110864D-01
MO Center= 3.1D-01, -4.0D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.771792 2 C s 128 -4.505600 5 H s
111 -2.950685 4 C py 109 1.798793 4 C s
158 1.787510 8 H s 112 1.661901 4 C pz
148 -1.629668 7 H s 14 -1.603013 1 C s
168 1.082060 9 H s 44 -0.981673 2 C px
Vector 34 Occ=0.000000D+00 E= 1.150535D-01
MO Center= -7.0D-01, -8.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.760824 4 C s 14 -9.093028 1 C s
44 -7.229605 2 C px 15 -5.243710 1 C px
46 -5.134148 2 C pz 43 -4.490177 2 C s
80 4.026101 3 Cl s 111 3.724173 4 C py
45 3.568311 2 C py 158 -2.802573 8 H s
Vector 35 Occ=0.000000D+00 E= 1.275466D-01
MO Center= 1.6D-01, 6.3D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.959530 4 C s 14 -10.583986 1 C s
45 6.343679 2 C py 44 -3.601718 2 C px
16 -3.193161 1 C py 158 -3.051288 8 H s
15 -3.019167 1 C px 111 2.920812 4 C py
46 -2.646308 2 C pz 17 2.191171 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.309866D-01
MO Center= 3.6D-01, -1.5D-03, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.715565 1 C s 43 -10.799410 2 C s
44 10.797813 2 C px 128 -5.977325 5 H s
111 -5.431900 4 C py 15 4.456385 1 C px
110 -3.884404 4 C px 109 -3.803987 4 C s
112 2.857719 4 C pz 82 -1.795141 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.355352D-01
MO Center= -1.4D-01, -2.6D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.087411 2 C s 80 -10.777802 3 Cl s
109 -6.845235 4 C s 46 6.711737 2 C pz
17 -3.445067 1 C pz 15 -2.701173 1 C px
83 2.576440 3 Cl pz 45 2.486087 2 C py
148 -2.372278 7 H s 82 2.261679 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.392323D-01
MO Center= -8.3D-01, -9.4D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.706855 1 C s 43 -10.859434 2 C s
44 6.023774 2 C px 109 -3.744178 4 C s
46 -3.659183 2 C pz 80 3.187114 3 Cl s
168 -3.016292 9 H s 45 -2.988055 2 C py
15 2.655905 1 C px 112 2.593065 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.482087D-01
MO Center= 2.1D-01, -1.0D+00, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.544916 2 C s 46 -6.487534 2 C pz
178 -6.234344 10 H s 14 -6.026628 1 C s
109 -5.962410 4 C s 138 3.853232 6 H s
128 3.248275 5 H s 17 3.124347 1 C pz
105 2.182796 4 C s 158 -2.093872 8 H s
Vector 40 Occ=0.000000D+00 E= 1.501144D-01
MO Center= 2.0D-01, -7.6D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.185893 6 H s 178 4.704274 10 H s
110 -4.568198 4 C px 15 -4.081698 1 C px
44 -3.712923 2 C px 158 -3.608302 8 H s
148 -3.133334 7 H s 43 -2.248506 2 C s
46 2.163667 2 C pz 16 1.732917 1 C py
Vector 41 Occ=0.000000D+00 E= 1.582453D-01
MO Center= -3.6D-01, -1.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.477679 4 C s 14 -11.503379 1 C s
43 -8.692381 2 C s 148 -6.304639 7 H s
110 -5.590580 4 C px 16 4.952652 1 C py
111 4.880582 4 C py 15 -4.289508 1 C px
138 3.954217 6 H s 44 -3.595582 2 C px
Vector 42 Occ=0.000000D+00 E= 1.641965D-01
MO Center= -1.6D-01, -7.4D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.884699 2 C s 14 -16.768135 1 C s
109 -12.380587 4 C s 138 8.591649 6 H s
128 -7.494120 5 H s 110 -6.947521 4 C px
178 -4.634014 10 H s 111 -4.573418 4 C py
112 4.460689 4 C pz 44 3.816994 2 C px
Vector 43 Occ=0.000000D+00 E= 1.836961D-01
MO Center= -8.6D-01, -7.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.898566 2 C s 109 -28.936306 4 C s
14 -21.429699 1 C s 110 7.208623 4 C px
45 -6.641327 2 C py 44 -6.573962 2 C px
46 6.321120 2 C pz 148 5.223286 7 H s
111 -4.977913 4 C py 80 -4.566278 3 Cl s
Vector 44 Occ=0.000000D+00 E= 1.904041D-01
MO Center= -1.1D+00, -6.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.408938 2 C s 14 -14.968082 1 C s
80 -11.082497 3 Cl s 168 7.467041 9 H s
16 4.090570 1 C py 44 -3.899842 2 C px
105 -3.622895 4 C s 148 -3.355787 7 H s
17 3.069268 1 C pz 15 -2.698929 1 C px
Vector 45 Occ=0.000000D+00 E= 2.170787D-01
MO Center= -8.7D-01, -3.6D-01, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.849402 4 C s 43 -9.198190 2 C s
45 6.040362 2 C py 178 -4.559917 10 H s
14 4.211899 1 C s 46 -4.182060 2 C pz
111 3.195073 4 C py 147 -2.582203 7 H s
177 -2.111424 10 H s 158 -2.089130 8 H s
Vector 46 Occ=0.000000D+00 E= 2.308673D-01
MO Center= -7.0D-01, -9.9D-01, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.589824 1 C s 43 -17.041350 2 C s
44 8.750047 2 C px 109 5.057936 4 C s
15 5.018064 1 C px 127 -3.501017 5 H s
110 -2.930005 4 C px 80 -2.739859 3 Cl s
105 2.454227 4 C s 178 -1.757816 10 H s
Vector 47 Occ=0.000000D+00 E= 2.390902D-01
MO Center= -4.3D-01, 7.7D-02, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.790541 3 Cl s 109 -16.682872 4 C s
45 -9.027218 2 C py 46 -4.413372 2 C pz
83 -3.712374 3 Cl pz 64 -3.555058 3 Cl s
82 -3.518701 3 Cl py 111 -3.241105 4 C py
167 -3.248590 9 H s 168 -2.748827 9 H s
Vector 48 Occ=0.000000D+00 E= 2.495757D-01
MO Center= 7.6D-02, -7.0D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.044502 2 C s 80 -10.197681 3 Cl s
109 -6.649388 4 C s 110 4.890677 4 C px
46 4.278639 2 C pz 137 -4.172778 6 H s
105 3.655444 4 C s 138 -3.476001 6 H s
147 2.643195 7 H s 111 -2.587518 4 C py
Vector 49 Occ=0.000000D+00 E= 2.767485D-01
MO Center= 3.2D-01, -8.8D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.497187 2 C s 14 -16.937283 1 C s
109 -9.033416 4 C s 80 -7.279610 3 Cl s
177 -4.817116 10 H s 15 -4.233502 1 C px
110 -4.149223 4 C px 137 3.218668 6 H s
111 -3.103118 4 C py 16 2.964690 1 C py
Vector 50 Occ=0.000000D+00 E= 3.019899D-01
MO Center= -5.6D-01, -4.3D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.650170 2 C s 109 -14.176808 4 C s
14 -10.077376 1 C s 10 -7.639066 1 C s
39 5.142102 2 C s 111 -3.582720 4 C py
40 -3.298231 2 C px 178 -3.294399 10 H s
127 2.966100 5 H s 148 2.908599 7 H s
Vector 51 Occ=0.000000D+00 E= 3.075754D-01
MO Center= -3.2D-01, -5.1D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.171105 1 C s 43 -9.176540 2 C s
39 -8.500043 2 C s 105 6.039156 4 C s
10 5.381592 1 C s 109 -4.875238 4 C s
15 4.749567 1 C px 44 4.577577 2 C px
46 4.588804 2 C pz 45 -3.713112 2 C py
Vector 52 Occ=0.000000D+00 E= 3.374044D-01
MO Center= -7.2D-01, -3.7D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.132155 2 C s 109 -22.605186 4 C s
80 -18.199567 3 Cl s 14 7.527258 1 C s
46 6.384439 2 C pz 177 -5.910081 10 H s
157 -5.805575 8 H s 111 -4.994037 4 C py
167 -3.686259 9 H s 39 3.540270 2 C s
Vector 53 Occ=0.000000D+00 E= 4.160769D-01
MO Center= -6.3D-01, -3.9D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.925436 1 C s 105 -6.770855 4 C s
14 4.971090 1 C s 43 -2.817149 2 C s
6 -2.465341 1 C s 44 2.434446 2 C px
167 -2.375401 9 H s 101 2.324554 4 C s
39 2.154113 2 C s 157 -1.908934 8 H s
Vector 54 Occ=0.000000D+00 E= 4.237629D-01
MO Center= 2.7D-01, 1.3D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.719640 2 C s 105 -7.379883 4 C s
14 -6.059469 1 C s 109 -4.914986 4 C s
80 -3.766575 3 Cl s 10 -3.502558 1 C s
101 2.720302 4 C s 45 -2.443429 2 C py
46 2.120220 2 C pz 44 -2.056905 2 C px
Vector 55 Occ=0.000000D+00 E= 4.376614D-01
MO Center= -5.5D-01, 2.9D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.301162 2 C s 105 -3.975640 4 C s
46 3.875674 2 C pz 39 3.587770 2 C s
64 -3.392342 3 Cl s 110 3.029327 4 C px
109 -2.935674 4 C s 10 -2.896767 1 C s
80 -2.907236 3 Cl s 44 -2.718434 2 C px
Vector 56 Occ=0.000000D+00 E= 4.512234D-01
MO Center= -3.5D-01, -7.1D-01, -4.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.447072 4 C s 10 5.828410 1 C s
14 5.540740 1 C s 43 -5.131086 2 C s
45 3.616082 2 C py 147 -3.340246 7 H s
111 2.968878 4 C py 128 2.665719 5 H s
138 -2.593659 6 H s 178 -2.523139 10 H s
Vector 57 Occ=0.000000D+00 E= 4.600711D-01
MO Center= 2.8D-01, -1.3D-01, 3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.346696 4 C s 43 -10.548398 2 C s
39 5.115300 2 C s 105 -4.918802 4 C s
128 -2.835661 5 H s 45 2.793312 2 C py
64 -2.738084 3 Cl s 110 -2.656210 4 C px
17 -2.053061 1 C pz 127 -1.854534 5 H s
Vector 58 Occ=0.000000D+00 E= 4.795112D-01
MO Center= -1.3D-01, -1.0D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.413586 4 C s 43 -4.883275 2 C s
39 -4.406737 2 C s 10 3.765557 1 C s
17 -2.257318 1 C pz 46 2.115254 2 C pz
64 2.111403 3 Cl s 109 -2.029742 4 C s
128 2.003234 5 H s 101 -1.936407 4 C s
Vector 59 Occ=0.000000D+00 E= 4.939687D-01
MO Center= -1.6D-01, 6.6D-01, 1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.621737 4 C s 10 6.320823 1 C s
43 -4.564472 2 C s 39 -3.633098 2 C s
14 -3.474463 1 C s 44 -2.955636 2 C px
80 2.796028 3 Cl s 45 1.802135 2 C py
6 -1.779077 1 C s 78 -1.668437 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.018281D-01
MO Center= 5.0D-01, 3.4D-01, 5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.147560 4 C s 10 3.147468 1 C s
105 -2.620920 4 C s 138 -2.303360 6 H s
43 -2.093150 2 C s 77 -2.072550 3 Cl px
110 1.631875 4 C px 137 -1.602081 6 H s
148 1.600274 7 H s 40 1.455735 2 C px
Vector 61 Occ=0.000000D+00 E= 5.087399D-01
MO Center= -2.3D-01, -5.6D-02, 3.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.937407 2 C s 39 -11.189080 2 C s
14 -10.321345 1 C s 10 9.518458 1 C s
46 6.914109 2 C pz 109 -6.221707 4 C s
80 -5.347766 3 Cl s 44 -4.043302 2 C px
178 3.276732 10 H s 35 3.203969 2 C s
Vector 62 Occ=0.000000D+00 E= 5.281307D-01
MO Center= 5.0D-03, -6.1D-03, 2.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.360553 2 C s 14 -12.890253 1 C s
80 -5.292814 3 Cl s 44 -2.938003 2 C px
105 -2.723368 4 C s 10 2.596087 1 C s
168 2.423233 9 H s 15 -2.406297 1 C px
64 2.310813 3 Cl s 138 2.205616 6 H s
Vector 63 Occ=0.000000D+00 E= 5.333346D-01
MO Center= 2.9D-01, -6.8D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.652280 2 C s 39 6.986281 2 C s
107 -1.960656 4 C py 35 -1.800678 2 C s
111 1.771499 4 C py 128 1.750603 5 H s
178 1.748968 10 H s 44 -1.702439 2 C px
101 -1.346100 4 C s 41 -1.202218 2 C py
Vector 64 Occ=0.000000D+00 E= 5.437446D-01
MO Center= 2.7D-01, -8.2D-01, -3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.907628 4 C s 109 -7.939562 4 C s
39 -5.269238 2 C s 43 3.774661 2 C s
45 -2.891198 2 C py 64 -2.760557 3 Cl s
101 -2.400508 4 C s 138 2.373405 6 H s
80 2.320255 3 Cl s 35 1.631284 2 C s
Vector 65 Occ=0.000000D+00 E= 5.542437D-01
MO Center= -4.0D-01, -3.6D-01, -3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.497203 2 C s 10 -6.356486 1 C s
43 3.865339 2 C s 177 -3.103227 10 H s
14 3.051338 1 C s 35 -2.349356 2 C s
80 -2.335442 3 Cl s 158 -2.171689 8 H s
12 2.037812 1 C py 6 1.925807 1 C s
Vector 66 Occ=0.000000D+00 E= 5.723524D-01
MO Center= -3.2D-01, -7.9D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.816106 2 C s 43 -6.577429 2 C s
105 -6.328038 4 C s 80 3.728536 3 Cl s
110 -3.031737 4 C px 35 -2.970699 2 C s
109 2.757432 4 C s 10 -2.600756 1 C s
177 -2.539608 10 H s 64 -2.382334 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.808048D-01
MO Center= -1.1D+00, -7.6D-01, -8.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.594953 1 C s 10 9.030307 1 C s
43 -6.345126 2 C s 105 4.248443 4 C s
167 -3.950428 9 H s 80 -3.784651 3 Cl s
44 3.193338 2 C px 6 -2.946769 1 C s
15 2.706951 1 C px 127 -2.523739 5 H s
Vector 68 Occ=0.000000D+00 E= 5.917956D-01
MO Center= -1.1D+00, -6.9D-02, -6.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.119964 1 C s 147 -3.568709 7 H s
11 -2.641091 1 C px 12 2.457649 1 C py
105 -2.303067 4 C s 137 2.230669 6 H s
40 -2.151728 2 C px 148 1.963558 7 H s
44 1.914951 2 C px 6 -1.739272 1 C s
Vector 69 Occ=0.000000D+00 E= 6.014706D-01
MO Center= 2.3D-01, -8.4D-01, 3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.374586 2 C s 14 -4.546474 1 C s
80 -4.451626 3 Cl s 105 -3.342868 4 C s
177 -2.585554 10 H s 39 2.566658 2 C s
109 -2.340188 4 C s 41 2.232351 2 C py
16 1.613780 1 C py 148 -1.615340 7 H s
Vector 70 Occ=0.000000D+00 E= 6.109634D-01
MO Center= -1.3D+00, -4.7D-01, -1.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.280574 2 C s 80 -4.073131 3 Cl s
105 -3.912101 4 C s 157 -3.473671 8 H s
14 3.051539 1 C s 11 -2.654160 1 C px
158 2.530680 8 H s 13 2.513308 1 C pz
35 -2.365448 2 C s 15 2.207016 1 C px
Vector 71 Occ=0.000000D+00 E= 6.177801D-01
MO Center= -3.9D-01, -5.0D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.290220 2 C s 109 -7.134472 4 C s
14 -4.088695 1 C s 105 -3.865591 4 C s
80 3.013248 3 Cl s 64 -2.900034 3 Cl s
110 2.492281 4 C px 167 -2.376708 9 H s
127 2.253081 5 H s 45 -2.008105 2 C py
Vector 72 Occ=0.000000D+00 E= 6.245807D-01
MO Center= 3.0D-01, -6.8D-01, -2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.150737 1 C s 137 -3.435696 6 H s
44 3.220427 2 C px 105 2.842093 4 C s
106 2.364215 4 C px 15 2.307809 1 C px
109 -2.247678 4 C s 40 -2.163845 2 C px
10 1.967661 1 C s 80 -1.820864 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.304300D-01
MO Center= -1.8D-01, -2.5D-01, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.115069 2 C s 39 13.150258 2 C s
14 -12.461439 1 C s 109 -10.733734 4 C s
10 -9.993170 1 C s 64 -5.336828 3 Cl s
177 -5.061651 10 H s 11 -2.962106 1 C px
105 -2.741767 4 C s 35 -2.695475 2 C s
Vector 74 Occ=0.000000D+00 E= 6.680211D-01
MO Center= -2.9D-01, -6.1D-01, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.038268 1 C s 109 -7.571347 4 C s
10 7.398428 1 C s 64 -6.822949 3 Cl s
43 5.518327 2 C s 157 -3.577826 8 H s
167 -3.035329 9 H s 39 2.954644 2 C s
177 -2.484415 10 H s 63 2.405073 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.716473D-01
MO Center= 2.6D-01, -6.2D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.546951 2 C s 109 -9.060948 4 C s
10 7.087159 1 C s 14 -7.013780 1 C s
64 -4.953006 3 Cl s 80 -3.903830 3 Cl s
44 -3.883248 2 C px 105 -3.640414 4 C s
110 3.005242 4 C px 40 2.935316 2 C px
Vector 76 Occ=0.000000D+00 E= 6.888755D-01
MO Center= 1.4D-01, -8.2D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.811352 4 C s 39 10.302197 2 C s
105 -9.700756 4 C s 80 -6.432589 3 Cl s
45 4.835857 2 C py 107 -4.820142 4 C py
41 -4.437618 2 C py 110 -3.131477 4 C px
111 3.071883 4 C py 40 2.840476 2 C px
Vector 77 Occ=0.000000D+00 E= 7.335377D-01
MO Center= -4.2D-01, -8.3D-02, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.785020 2 C s 80 -11.949599 3 Cl s
109 -10.542293 4 C s 39 -8.136432 2 C s
14 6.139364 1 C s 64 4.403838 3 Cl s
46 4.325762 2 C pz 157 -3.925447 8 H s
35 3.287471 2 C s 177 -3.015753 10 H s
Vector 78 Occ=0.000000D+00 E= 7.415528D-01
MO Center= -5.5D-01, -6.2D-01, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.957382 2 C s 39 -16.247003 2 C s
14 -14.437560 1 C s 10 9.044032 1 C s
109 -7.821228 4 C s 105 4.487366 4 C s
35 4.113312 2 C s 40 3.471938 2 C px
11 3.347401 1 C px 15 -3.074005 1 C px
Vector 79 Occ=0.000000D+00 E= 7.955747D-01
MO Center= -1.6D-01, -3.7D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.941054 2 C s 39 -9.715875 2 C s
14 -9.198488 1 C s 10 4.385732 1 C s
80 -3.006923 3 Cl s 105 2.765189 4 C s
35 2.715753 2 C s 64 2.110434 3 Cl s
15 -2.031787 1 C px 11 1.959198 1 C px
Vector 80 Occ=0.000000D+00 E= 8.044423D-01
MO Center= -2.7D-01, -5.6D-01, -5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.879934 2 C s 109 -3.853885 4 C s
39 -3.221541 2 C s 14 -2.880155 1 C s
105 2.628321 4 C s 106 2.602802 4 C px
40 -2.335842 2 C px 12 -2.169747 1 C py
136 -1.981255 6 H s 107 1.513893 4 C py
Vector 81 Occ=0.000000D+00 E= 8.594007D-01
MO Center= -3.7D-01, -4.7D-01, -1.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.826388 1 C s 14 -4.737208 1 C s
43 4.195822 2 C s 39 -3.522978 2 C s
105 -3.161526 4 C s 6 -1.834985 1 C s
11 1.419649 1 C px 64 1.252617 3 Cl s
101 1.222705 4 C s 15 -1.181389 1 C px
Vector 82 Occ=0.000000D+00 E= 8.783117D-01
MO Center= 1.7D-01, 2.5D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.890316 3 Cl s 39 -6.137227 2 C s
43 6.120539 2 C s 80 -4.163573 3 Cl s
63 -2.940067 3 Cl s 105 -2.557511 4 C s
10 2.058688 1 C s 90 -1.841305 3 Cl dxx
35 1.559646 2 C s 93 -1.512792 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.075971D-01
MO Center= -2.5D-01, -8.8D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.400552 2 C s 43 2.188519 2 C s
40 -1.876259 2 C px 106 1.706349 4 C px
109 -1.668274 4 C s 10 -1.565260 1 C s
44 1.481410 2 C px 136 -1.413873 6 H s
80 -1.205982 3 Cl s 110 -1.200830 4 C px
Vector 84 Occ=0.000000D+00 E= 9.482138D-01
MO Center= -5.2D-01, -8.8D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.441253 2 C s 10 -5.402705 1 C s
109 -4.520119 4 C s 40 -2.429530 2 C px
39 2.125112 2 C s 80 -1.649955 3 Cl s
11 -1.525278 1 C px 106 1.407167 4 C px
6 1.386160 1 C s 105 1.229917 4 C s
Vector 85 Occ=0.000000D+00 E= 9.792583D-01
MO Center= 2.7D-01, -1.2D+00, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.149001 2 C s 39 -4.643870 2 C s
105 4.572556 4 C s 109 -3.933711 4 C s
64 2.538348 3 Cl s 42 -2.049593 2 C pz
10 -2.031383 1 C s 106 -1.696255 4 C px
35 1.420097 2 C s 80 -1.222886 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.011590D+00
MO Center= -4.6D-01, -4.2D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648462 2 C s 42 4.559343 2 C pz
105 -3.796542 4 C s 41 -3.256380 2 C py
40 -2.879109 2 C px 176 2.620824 10 H s
43 -2.452402 2 C s 106 2.265927 4 C px
177 2.064911 10 H s 13 -1.708696 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.037464D+00
MO Center= -2.9D-01, -8.2D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.239639 3 Cl s 10 -3.778834 1 C s
39 2.799556 2 C s 105 -2.620634 4 C s
43 -2.034207 2 C s 41 -2.006149 2 C py
107 -1.739152 4 C py 6 1.590044 1 C s
42 -1.492375 2 C pz 63 -1.477700 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.063685D+00
MO Center= -1.9D-01, -5.6D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745997 2 C s 64 -5.724337 3 Cl s
43 -2.993962 2 C s 14 2.827652 1 C s
35 -2.035674 2 C s 109 1.865006 4 C s
63 1.844069 3 Cl s 46 -1.736843 2 C pz
58 -1.432150 2 C dzz 177 -1.438684 10 H s
Vector 89 Occ=0.000000D+00 E= 1.091253D+00
MO Center= -7.2D-01, -4.2D-01, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.117207 2 C s 105 -4.217388 4 C s
14 -2.841575 1 C s 109 -2.710137 4 C s
12 -1.693424 1 C py 46 1.552832 2 C pz
80 -1.545476 3 Cl s 107 -1.512610 4 C py
101 1.328544 4 C s 45 -1.218657 2 C py
Vector 90 Occ=0.000000D+00 E= 1.104560D+00
MO Center= -2.9D-01, -9.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.497152 4 C s 39 2.449221 2 C s
64 -2.300505 3 Cl s 41 -2.233049 2 C py
40 1.946726 2 C px 105 -1.913991 4 C s
12 1.673620 1 C py 10 1.428236 1 C s
146 -1.418920 7 H s 126 1.263002 5 H s
Vector 91 Occ=0.000000D+00 E= 1.155336D+00
MO Center= -8.5D-01, -4.1D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.918591 1 C pz 42 -3.778702 2 C pz
10 2.795315 1 C s 41 -1.984505 2 C py
105 1.604167 4 C s 12 1.569329 1 C py
166 1.501301 9 H s 39 -1.421249 2 C s
17 -1.352093 1 C pz 123 1.340156 4 C dyz
Vector 92 Occ=0.000000D+00 E= 1.184552D+00
MO Center= -9.3D-01, -3.7D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.122764 2 C s 39 7.386757 2 C s
14 -5.756384 1 C s 10 -5.210480 1 C s
105 -4.396647 4 C s 64 -3.912659 3 Cl s
109 -3.144802 4 C s 44 -2.542543 2 C px
27 2.504389 1 C dyy 6 2.421437 1 C s
Vector 93 Occ=0.000000D+00 E= 1.198626D+00
MO Center= -1.7D-01, -6.9D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.192734 2 C s 41 4.008167 2 C py
105 -3.994591 4 C s 101 3.778653 4 C s
119 2.676382 4 C dxx 109 -2.590033 4 C s
122 2.366851 4 C dyy 12 -2.294231 1 C py
39 -2.074235 2 C s 124 2.081392 4 C dzz
Vector 94 Occ=0.000000D+00 E= 1.217010D+00
MO Center= -4.4D-01, -8.4D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.592110 3 Cl s 10 3.431038 1 C s
43 -3.005785 2 C s 39 -2.323022 2 C s
14 -2.088177 1 C s 109 2.032261 4 C s
41 -1.829909 2 C py 13 -1.788003 1 C pz
6 -1.638330 1 C s 29 -1.614671 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.236545D+00
MO Center= -5.2D-01, -7.2D-01, -3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.965220 4 C s 43 -3.713435 2 C s
101 -3.567563 4 C s 10 -3.133806 1 C s
119 -2.607659 4 C dxx 124 -2.461135 4 C dzz
46 -2.261167 2 C pz 6 1.727748 1 C s
12 -1.698074 1 C py 122 -1.616968 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.274453D+00
MO Center= -2.9D-01, -9.3D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -9.605827 4 C s 39 9.254672 2 C s
43 9.299647 2 C s 14 -4.479319 1 C s
107 -3.964754 4 C py 10 -2.938177 1 C s
106 2.209102 4 C px 178 -2.202066 10 H s
41 -2.162469 2 C py 101 2.093888 4 C s
Vector 97 Occ=0.000000D+00 E= 1.286123D+00
MO Center= -6.7D-01, -7.2D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.840093 1 C s 43 -5.527897 2 C s
109 5.475381 4 C s 11 3.854718 1 C px
105 -3.637997 4 C s 6 -3.145615 1 C s
29 -3.023830 1 C dzz 40 2.910958 2 C px
14 2.580843 1 C s 27 -2.318066 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.317980D+00
MO Center= -4.0D-02, -8.2D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.960092 2 C px 10 3.194182 1 C s
43 -2.706731 2 C s 109 2.583951 4 C s
11 2.392819 1 C px 24 1.849845 1 C dxx
105 -1.840795 4 C s 127 -1.723372 5 H s
107 -1.684244 4 C py 64 -1.636470 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.337330D+00
MO Center= -8.9D-01, -4.7D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.470349 4 C s 41 2.975954 2 C py
64 -2.721303 3 Cl s 40 -2.675513 2 C px
107 2.506143 4 C py 10 -2.420568 1 C s
44 2.186298 2 C px 109 -2.158726 4 C s
80 2.103776 3 Cl s 14 1.974313 1 C s
Vector 100 Occ=0.000000D+00 E= 1.344502D+00
MO Center= -6.3D-01, -6.1D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.416603 2 C s 39 -6.492999 2 C s
109 -5.900193 4 C s 14 -4.111395 1 C s
105 2.646752 4 C s 58 2.518859 2 C dzz
35 2.444047 2 C s 40 2.124705 2 C px
41 2.068670 2 C py 45 -1.764935 2 C py
Vector 101 Occ=0.000000D+00 E= 1.382190D+00
MO Center= -9.9D-01, -3.3D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.334511 1 C s 10 -2.451889 1 C s
119 2.427229 4 C dxx 136 -2.293619 6 H s
39 -2.119375 2 C s 101 1.998415 4 C s
40 -1.957818 2 C px 11 1.719656 1 C px
109 1.612301 4 C s 27 1.596501 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.399212D+00
MO Center= -1.9D-01, -5.4D-01, -5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.371601 2 C s 10 2.788554 1 C s
6 -2.205961 1 C s 24 -2.036053 1 C dxx
146 1.601004 7 H s 25 1.469289 1 C dxy
27 -1.461220 1 C dyy 64 -1.437228 3 Cl s
58 -1.417890 2 C dzz 57 -1.386104 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.424987D+00
MO Center= -6.3D-01, -5.5D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.803260 2 C s 10 -5.016499 1 C s
146 -3.174030 7 H s 6 3.147256 1 C s
80 -3.083017 3 Cl s 27 2.855230 1 C dyy
101 2.412487 4 C s 119 2.358135 4 C dxx
177 -2.264124 10 H s 11 -2.013568 1 C px
Vector 104 Occ=0.000000D+00 E= 1.454334D+00
MO Center= -1.1D-01, -9.4D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.692008 2 C s 6 3.680414 1 C s
40 3.590677 2 C px 29 3.312036 1 C dzz
39 -3.287321 2 C s 24 3.127554 1 C dxx
10 -3.062927 1 C s 56 2.235930 2 C dyy
109 -2.244219 4 C s 44 -2.107041 2 C px
Vector 105 Occ=0.000000D+00 E= 1.479439D+00
MO Center= -5.8D-01, -1.7D-01, -9.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.463428 2 C s 109 -7.070292 4 C s
39 5.760970 2 C s 177 -3.681396 10 H s
14 -3.602935 1 C s 80 -3.361387 3 Cl s
10 -2.175572 1 C s 28 -2.153899 1 C dyz
166 1.570749 9 H s 40 -1.452769 2 C px
Vector 106 Occ=0.000000D+00 E= 1.499059D+00
MO Center= -8.4D-01, -8.7D-01, -6.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.264458 2 C s 39 -6.739012 2 C s
109 -6.748930 4 C s 105 4.244053 4 C s
35 3.390904 2 C s 166 -2.973512 9 H s
167 -2.705270 9 H s 42 -2.448024 2 C pz
12 -2.351967 1 C py 28 2.302392 1 C dyz
Vector 107 Occ=0.000000D+00 E= 1.502782D+00
MO Center= -5.5D-01, -7.5D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.926778 8 H s 10 3.128297 1 C s
126 2.991210 5 H s 29 -2.702505 1 C dzz
39 2.666555 2 C s 176 -2.525213 10 H s
13 -2.408161 1 C pz 14 -2.114236 1 C s
6 -2.077976 1 C s 26 2.041570 1 C dxz
Vector 108 Occ=0.000000D+00 E= 1.516633D+00
MO Center= -2.0D-01, -5.7D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.234001 1 C s 39 -7.725975 2 C s
14 -5.596898 1 C s 6 -4.644037 1 C s
43 4.390082 2 C s 29 -3.768416 1 C dzz
27 -3.288687 1 C dyy 166 3.254606 9 H s
35 3.020635 2 C s 56 2.797196 2 C dyy
Vector 109 Occ=0.000000D+00 E= 1.538413D+00
MO Center= 6.9D-02, -1.4D+00, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.665152 2 C s 39 -6.288833 2 C s
10 5.498333 1 C s 80 -3.121392 3 Cl s
105 3.132074 4 C s 35 3.089596 2 C s
6 -2.921432 1 C s 58 2.782976 2 C dzz
56 2.406898 2 C dyy 126 -2.369193 5 H s
Vector 110 Occ=0.000000D+00 E= 1.584718D+00
MO Center= -3.9D-01, -6.1D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.681425 4 C s 39 -7.362186 2 C s
109 -6.568890 4 C s 10 5.893562 1 C s
14 4.728798 1 C s 43 4.100016 2 C s
122 -2.804814 4 C dyy 124 -2.817503 4 C dzz
53 2.716854 2 C dxx 157 -2.686879 8 H s
Vector 111 Occ=0.000000D+00 E= 1.594493D+00
MO Center= -5.4D-01, -6.4D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.547657 2 C s 10 -7.033436 1 C s
43 -4.820985 2 C s 56 -3.360493 2 C dyy
35 -3.177005 2 C s 109 3.043386 4 C s
58 -2.952221 2 C dzz 53 -2.613736 2 C dxx
167 1.985083 9 H s 26 -1.684238 1 C dxz
Vector 112 Occ=0.000000D+00 E= 1.620315D+00
MO Center= -7.9D-01, -3.8D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.183765 2 C s 105 -6.379865 4 C s
10 5.008999 1 C s 39 3.092553 2 C s
176 -3.037478 10 H s 55 -2.821131 2 C dxz
80 -2.601281 3 Cl s 177 -2.572481 10 H s
26 -2.509358 1 C dxz 109 -2.508615 4 C s
Vector 113 Occ=0.000000D+00 E= 1.634751D+00
MO Center= -9.3D-01, -3.7D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.139222 2 C s 14 10.078057 1 C s
43 -10.038276 2 C s 35 -5.773957 2 C s
105 -4.949516 4 C s 58 -4.784637 2 C dzz
176 4.508717 10 H s 56 -3.543662 2 C dyy
109 3.373283 4 C s 53 -3.237464 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.727772D+00
MO Center= -4.5D-01, -8.8D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.516539 1 C s 136 -4.642665 6 H s
6 -4.578326 1 C s 64 4.391765 3 Cl s
109 4.203484 4 C s 27 -4.010530 1 C dyy
119 3.960971 4 C dxx 39 -3.660908 2 C s
146 3.251530 7 H s 43 -3.041858 2 C s
Vector 115 Occ=0.000000D+00 E= 1.762292D+00
MO Center= -1.1D-01, -5.7D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.527502 1 C s 80 -4.561565 3 Cl s
126 -4.115484 5 H s 64 3.509673 3 Cl s
101 3.513635 4 C s 43 3.217142 2 C s
54 3.150763 2 C dxy 53 -2.855624 2 C dxx
6 2.685725 1 C s 123 -2.555328 4 C dyz
Vector 116 Occ=0.000000D+00 E= 1.821737D+00
MO Center= 3.4D-01, 5.1D-01, 4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.194160 3 Cl s 39 -6.137183 2 C s
80 -5.798489 3 Cl s 95 -4.637723 3 Cl dzz
90 -4.606691 3 Cl dxx 93 -4.609369 3 Cl dyy
35 2.917458 2 C s 53 2.645691 2 C dxx
109 2.458507 4 C s 58 2.260104 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.355790D+00
MO Center= 3.8D-01, 7.9D-01, 6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.100586 4 C s 14 1.921278 1 C s
74 1.710900 3 Cl px 71 -1.534826 3 Cl px
75 -1.154964 3 Cl py 72 1.038565 3 Cl py
77 -1.010641 3 Cl px 44 0.891778 2 C px
43 0.793034 2 C s 78 0.740861 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.372348D+00
MO Center= 4.8D-01, 9.3D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.127159 2 C s 39 -2.486110 2 C s
76 1.630301 3 Cl pz 73 -1.462132 3 Cl pz
80 -1.226244 3 Cl s 109 -1.098475 4 C s
10 1.053285 1 C s 105 1.056937 4 C s
74 -1.034502 3 Cl px 75 -1.029308 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.456312D+00
MO Center= 4.1D-01, 7.7D-01, 6.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.332358 2 C s 39 2.997526 2 C s
14 -2.674564 1 C s 10 -2.069656 1 C s
105 -1.714128 4 C s 109 -1.333989 4 C s
85 1.069483 3 Cl dxy 6 0.868102 1 C s
46 0.792683 2 C pz 176 -0.737505 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474700D+00
MO Center= 4.5D-01, 8.7D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.465501 2 C s 105 -2.025975 4 C s
109 -1.840419 4 C s 10 1.308949 1 C s
80 -0.934776 3 Cl s 107 -0.913406 4 C py
86 -0.885943 3 Cl dxz 40 0.771792 2 C px
101 0.726292 4 C s 46 0.713517 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.491365D+00
MO Center= 4.3D-01, 7.2D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.018147 3 Cl s 75 1.541109 3 Cl py
76 1.294413 3 Cl pz 42 1.278379 2 C pz
109 -1.257719 4 C s 72 -1.158463 3 Cl py
45 -1.084336 2 C py 73 -0.952150 3 Cl pz
43 -0.842868 2 C s 39 0.801405 2 C s
Vector 122 Occ=0.000000D+00 E= 2.540525D+00
MO Center= 9.6D-02, 5.6D-01, 4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.565299 1 C s 40 1.554156 2 C px
39 -1.544420 2 C s 43 -1.499637 2 C s
86 -1.092530 3 Cl dxz 156 -1.085327 8 H s
126 1.057277 5 H s 101 -1.033311 4 C s
109 0.980224 4 C s 136 0.974590 6 H s
Vector 123 Occ=0.000000D+00 E= 2.587056D+00
MO Center= 4.1D-01, 6.3D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.760425 2 C s 14 -3.109724 1 C s
39 -3.014105 2 C s 109 -2.153107 4 C s
41 1.163925 2 C py 136 -0.929374 6 H s
46 -0.919870 2 C pz 105 0.902712 4 C s
177 -0.864315 10 H s 89 0.844255 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.645835D+00
MO Center= -9.3D-01, -2.3D-01, -4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.767697 2 C s 39 -2.851065 2 C s
176 2.690074 10 H s 146 -2.607986 7 H s
109 -2.344235 4 C s 156 2.070726 8 H s
13 -1.937068 1 C pz 14 -1.766021 1 C s
42 1.663158 2 C pz 166 -1.475885 9 H s
Vector 125 Occ=0.000000D+00 E= 2.740259D+00
MO Center= 2.1D-01, 1.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.440382 3 Cl s 43 -3.313291 2 C s
39 -2.758214 2 C s 136 -1.774660 6 H s
14 1.736017 1 C s 166 1.439949 9 H s
94 1.389775 3 Cl dyz 90 -1.348636 3 Cl dxx
42 -1.216716 2 C pz 88 -1.142777 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.750868D+00
MO Center= -2.7D-01, -4.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356440 3 Cl s 109 4.166542 4 C s
166 -2.865634 9 H s 43 -2.653256 2 C s
136 2.625341 6 H s 39 -1.585270 2 C s
126 1.433103 5 H s 63 -1.378761 3 Cl s
45 1.358645 2 C py 41 -1.348349 2 C py
Vector 127 Occ=0.000000D+00 E= 2.780460D+00
MO Center= 1.1D-01, -1.4D+00, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.894382 5 H s 109 1.629127 4 C s
128 -1.499529 5 H s 110 -1.315138 4 C px
125 -1.306040 5 H s 108 -1.272095 4 C pz
14 1.219673 1 C s 106 1.181554 4 C px
101 -1.079204 4 C s 44 0.971729 2 C px
Vector 128 Occ=0.000000D+00 E= 2.861464D+00
MO Center= -1.4D-01, -4.3D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.320393 6 H s 146 -3.099250 7 H s
43 2.099321 2 C s 12 1.880160 1 C py
106 -1.886887 4 C px 14 -1.747923 1 C s
110 1.467402 4 C px 39 -1.420663 2 C s
138 -1.164656 6 H s 101 -1.132030 4 C s
Vector 129 Occ=0.000000D+00 E= 2.902831D+00
MO Center= -8.8D-02, -1.0D+00, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -3.237008 1 C s 10 2.962913 1 C s
166 -1.720590 9 H s 156 -1.502194 8 H s
43 1.234436 2 C s 176 -1.153966 10 H s
40 1.103596 2 C px 136 -1.059613 6 H s
104 -0.993717 4 C pz 110 -0.859153 4 C px
Vector 130 Occ=0.000000D+00 E= 2.928991D+00
MO Center= -1.8D-01, -2.2D-01, -6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.097180 10 H s 156 -2.461924 8 H s
35 -1.813812 2 C s 42 1.739871 2 C pz
41 -1.694755 2 C py 126 -1.574409 5 H s
184 1.532085 10 H pz 43 1.505265 2 C s
105 -1.422691 4 C s 178 -1.401232 10 H s
Vector 131 Occ=0.000000D+00 E= 3.004435D+00
MO Center= -3.2D-01, -1.0D+00, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.560311 2 C s 14 5.081428 1 C s
166 2.954398 9 H s 109 2.353310 4 C s
156 2.268776 8 H s 6 -1.931819 1 C s
101 -1.786826 4 C s 136 1.727648 6 H s
126 1.637652 5 H s 146 1.631309 7 H s
Vector 132 Occ=0.000000D+00 E= 3.042744D+00
MO Center= -4.2D-01, -7.0D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.677705 1 C s 156 -2.276401 8 H s
126 2.077198 5 H s 105 -1.072410 4 C s
122 -1.077307 4 C dyy 123 0.955606 4 C dyz
36 0.928514 2 C px 166 -0.926311 9 H s
101 -0.887212 4 C s 106 0.860859 4 C px
Vector 133 Occ=0.000000D+00 E= 3.158505D+00
MO Center= -5.7D-01, -5.2D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.542225 7 H s 10 -1.834436 1 C s
136 1.681285 6 H s 43 -1.405394 2 C s
105 -1.381872 4 C s 12 -1.221409 1 C py
109 1.092488 4 C s 25 0.780476 1 C dxy
177 0.746925 10 H s 120 0.739798 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.215368D+00
MO Center= -1.3D+00, -4.4D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.781654 2 C s 166 -2.330148 9 H s
156 1.492725 8 H s 13 -1.294853 1 C pz
28 1.287183 1 C dyz 26 1.197152 1 C dxz
176 1.179063 10 H s 80 -0.958053 3 Cl s
17 0.929942 1 C pz 42 0.814320 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.249033D+00
MO Center= -9.3D-01, -3.7D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.104481 2 C s 109 -1.780264 4 C s
156 1.581399 8 H s 14 -1.454005 1 C s
146 -1.117039 7 H s 39 -0.971538 2 C s
176 -0.901319 10 H s 26 0.864831 1 C dxz
58 0.866568 2 C dzz 126 0.825561 5 H s
Vector 136 Occ=0.000000D+00 E= 3.326290D+00
MO Center= 2.4D-01, -1.5D+00, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.388710 2 C s 126 2.154793 5 H s
120 -1.391870 4 C dxy 121 1.231633 4 C dxz
123 0.970315 4 C dyz 10 -0.927459 1 C s
64 -0.916366 3 Cl s 115 -0.906567 4 C dxz
117 -0.801500 4 C dyz 80 -0.776531 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.372928D+00
MO Center= 3.4D-01, -1.4D+00, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.189724 1 C s 39 -2.196901 2 C s
176 -1.578176 10 H s 43 -1.559846 2 C s
109 1.535250 4 C s 136 1.456551 6 H s
40 1.418675 2 C px 106 -1.419789 4 C px
42 -1.401750 2 C pz 120 -1.262455 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.390643D+00
MO Center= -5.4D-02, -3.7D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.794706 2 C s 109 -2.282164 4 C s
10 -2.000289 1 C s 40 -1.715649 2 C px
41 -1.704624 2 C py 35 1.695620 2 C s
101 -1.662570 4 C s 126 1.623091 5 H s
53 1.549714 2 C dxx 64 1.458261 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.429257D+00
MO Center= -6.7D-01, -5.0D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.328100 1 C s 39 -3.508608 2 C s
6 -2.558109 1 C s 11 2.279807 1 C px
146 2.102621 7 H s 29 -1.848835 1 C dzz
27 -1.837577 1 C dyy 57 -1.842462 2 C dyz
43 -1.672376 2 C s 109 1.662003 4 C s
Vector 140 Occ=0.000000D+00 E= 3.445970D+00
MO Center= 4.8D-02, -1.1D+00, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.788829 1 C s 105 -2.723955 4 C s
109 2.121828 4 C s 43 -1.671305 2 C s
137 -1.239938 6 H s 14 1.206997 1 C s
11 1.147202 1 C px 35 -0.929419 2 C s
126 0.789336 5 H s 110 0.774246 4 C px
Vector 141 Occ=0.000000D+00 E= 3.482208D+00
MO Center= -6.2D-02, -9.5D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.116736 4 C s 6 1.644209 1 C s
39 -1.392900 2 C s 101 -1.244645 4 C s
146 -1.248395 7 H s 27 1.180306 1 C dyy
124 -1.125237 4 C dzz 24 0.990138 1 C dxx
53 -0.977512 2 C dxx 156 -0.969662 8 H s
Vector 142 Occ=0.000000D+00 E= 3.513393D+00
MO Center= -3.6D-01, -8.1D-01, -3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.350831 2 C s 41 2.173164 2 C py
136 -1.808900 6 H s 109 -1.716304 4 C s
42 -1.596168 2 C pz 101 1.564872 4 C s
105 1.445848 4 C s 25 -1.241627 1 C dxy
119 1.143532 4 C dxx 176 -1.089130 10 H s
Vector 143 Occ=0.000000D+00 E= 3.525874D+00
MO Center= -1.0D+00, -4.3D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.349728 2 C pz 176 2.026948 10 H s
39 2.010506 2 C s 26 -1.777448 1 C dxz
43 -1.608020 2 C s 105 -1.264222 4 C s
13 -1.255705 1 C pz 35 -1.170386 2 C s
20 1.119198 1 C dxz 57 1.064746 2 C dyz
Vector 144 Occ=0.000000D+00 E= 3.530975D+00
MO Center= -4.5D-01, -4.4D-01, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.857680 2 C s 10 3.546551 1 C s
40 3.073466 2 C px 11 2.508442 1 C px
14 -1.541593 1 C s 24 1.406480 1 C dxx
53 -1.403295 2 C dxx 43 1.348446 2 C s
7 1.263802 1 C px 44 -1.206108 2 C px
Vector 145 Occ=0.000000D+00 E= 3.576051D+00
MO Center= -7.8D-01, -5.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.948305 8 H s 9 1.832034 1 C pz
57 -1.830092 2 C dyz 10 -1.491741 1 C s
11 -1.055512 1 C px 40 -1.060415 2 C px
176 -1.041441 10 H s 105 1.025349 4 C s
164 0.964058 8 H pz 109 -0.943004 4 C s
Vector 146 Occ=0.000000D+00 E= 3.593213D+00
MO Center= -1.5D-01, -6.0D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.132415 2 C s 109 3.201342 4 C s
105 -2.908357 4 C s 43 -2.316994 2 C s
41 -2.261963 2 C py 176 1.879912 10 H s
45 1.539543 2 C py 58 -1.525272 2 C dzz
38 1.414478 2 C pz 107 -1.383093 4 C py
Vector 147 Occ=0.000000D+00 E= 3.645823D+00
MO Center= -1.2D-01, -5.5D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.721214 4 C s 55 2.533924 2 C dxz
39 2.228953 2 C s 54 -2.113541 2 C dxy
156 1.736114 8 H s 107 -1.723658 4 C py
176 1.706610 10 H s 6 -1.425377 1 C s
166 1.396989 9 H s 26 1.199401 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.667679D+00
MO Center= -3.2D-01, -5.7D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.787064 10 H s 6 2.690057 1 C s
105 -2.611637 4 C s 166 -2.624582 9 H s
43 2.260950 2 C s 39 2.192717 2 C s
107 -2.043704 4 C py 146 -2.030732 7 H s
14 -2.018677 1 C s 35 1.990964 2 C s
Vector 149 Occ=0.000000D+00 E= 3.690906D+00
MO Center= -1.0D+00, -3.9D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.542257 8 H s 9 -2.813161 1 C pz
43 -2.495556 2 C s 13 -2.255120 1 C pz
166 -1.995187 9 H s 105 1.889260 4 C s
28 1.801762 1 C dyz 39 -1.775310 2 C s
54 1.592744 2 C dxy 57 -1.482204 2 C dyz
Vector 150 Occ=0.000000D+00 E= 3.713461D+00
MO Center= -7.8D-01, -4.8D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.268899 2 C s 146 2.825078 7 H s
126 -2.701917 5 H s 8 -2.635046 1 C py
166 -2.521453 9 H s 109 -1.997112 4 C s
12 -1.829763 1 C py 25 1.619837 1 C dxy
28 1.448256 1 C dyz 55 1.373212 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.747401D+00
MO Center= -3.5D-01, -6.3D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.697371 2 C s 14 -3.773033 1 C s
109 -3.195722 4 C s 101 2.831442 4 C s
176 -2.534611 10 H s 136 -2.326890 6 H s
119 2.219627 4 C dxx 126 -2.085855 5 H s
58 1.999652 2 C dzz 146 -1.951608 7 H s
Vector 152 Occ=0.000000D+00 E= 3.818635D+00
MO Center= -1.7D+00, -4.3D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.659618 7 H pz 160 -0.612480 8 H py
14 -0.564801 1 C s 43 0.544914 2 C s
170 0.547492 9 H py 154 -0.530737 7 H pz
173 -0.524446 9 H py 171 -0.513662 9 H pz
166 -0.483713 9 H s 119 -0.480815 4 C dxx
Vector 153 Occ=0.000000D+00 E= 3.841980D+00
MO Center= -1.6D-01, -1.2D+00, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.348471 6 H s 102 -2.867578 4 C px
43 -2.712332 2 C s 109 2.196706 4 C s
119 -2.205916 4 C dxx 146 -1.934417 7 H s
120 1.922818 4 C dxy 123 -1.637774 4 C dyz
126 -1.590618 5 H s 39 1.368451 2 C s
Vector 154 Occ=0.000000D+00 E= 3.941820D+00
MO Center= -5.5D-01, -1.1D+00, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.071129 2 C s 14 -1.351682 1 C s
39 1.257962 2 C s 136 1.034159 6 H s
105 -0.920757 4 C s 102 -0.901237 4 C px
25 -0.862484 1 C dxy 176 -0.735197 10 H s
119 -0.721090 4 C dxx 8 0.624659 1 C py
Vector 155 Occ=0.000000D+00 E= 3.967283D+00
MO Center= -5.6D-01, -7.3D-01, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.838513 1 C s 11 -1.442815 1 C px
105 1.221187 4 C s 109 -1.093713 4 C s
146 -1.079038 7 H s 40 -1.031072 2 C px
157 -0.998878 8 H s 7 -0.981989 1 C px
43 -0.982313 2 C s 57 0.983757 2 C dyz
Vector 156 Occ=0.000000D+00 E= 4.006946D+00
MO Center= 6.9D-01, -1.7D+00, -4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.683782 2 C s 39 1.066251 2 C s
141 0.859090 6 H pz 144 -0.745978 6 H pz
64 -0.706185 3 Cl s 14 -0.681861 1 C s
127 -0.635810 5 H s 108 0.619642 4 C pz
121 0.575765 4 C dxz 130 0.556481 5 H py
Vector 157 Occ=0.000000D+00 E= 4.022350D+00
MO Center= 4.1D-01, -1.8D+00, 4.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.657715 2 C s 80 -1.466751 3 Cl s
109 -1.066904 4 C s 14 -1.005062 1 C s
46 0.889363 2 C pz 39 -0.883488 2 C s
121 -0.812071 4 C dxz 120 -0.706232 4 C dxy
44 -0.669154 2 C px 115 0.659402 4 C dxz
Vector 158 Occ=0.000000D+00 E= 4.047905D+00
MO Center= -1.0D+00, -5.3D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.340261 2 C pz 176 1.210383 10 H s
105 -1.135690 4 C s 14 -1.032167 1 C s
136 1.003249 6 H s 39 0.956585 2 C s
43 0.885450 2 C s 64 -0.879310 3 Cl s
46 0.871967 2 C pz 35 -0.848796 2 C s
Vector 159 Occ=0.000000D+00 E= 4.057283D+00
MO Center= -1.0D+00, -5.0D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.914165 1 C s 43 -1.568102 2 C s
39 -1.197449 2 C s 11 -1.146880 1 C px
105 0.896278 4 C s 147 -0.850443 7 H s
106 -0.835220 4 C px 6 0.814351 1 C s
146 -0.805425 7 H s 29 0.782649 1 C dzz
Vector 160 Occ=0.000000D+00 E= 4.101170D+00
MO Center= -4.1D-01, -7.5D-02, -9.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952546 2 C s 39 -1.735330 2 C s
41 1.734513 2 C py 105 1.604643 4 C s
14 -1.131249 1 C s 40 0.969568 2 C px
136 -0.968300 6 H s 64 -0.856932 3 Cl s
176 -0.819066 10 H s 35 0.809452 2 C s
Vector 161 Occ=0.000000D+00 E= 4.116008D+00
MO Center= -3.1D-01, -7.6D-01, -6.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.609734 2 C s 105 -1.595007 4 C s
107 -1.128269 4 C py 101 1.012112 4 C s
13 0.999722 1 C pz 14 0.998735 1 C s
157 -0.909361 8 H s 119 0.636599 4 C dxx
140 -0.612377 6 H py 36 -0.579888 2 C px
Vector 162 Occ=0.000000D+00 E= 4.136379D+00
MO Center= -8.6D-01, -4.2D-02, -8.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.479917 4 C s 41 1.158241 2 C py
42 -1.065429 2 C pz 179 -0.713375 10 H px
182 0.706892 10 H px 39 -0.701985 2 C s
36 0.634793 2 C px 40 -0.623321 2 C px
176 -0.626355 10 H s 28 0.608843 1 C dyz
Vector 163 Occ=0.000000D+00 E= 4.147888D+00
MO Center= -9.3D-01, -3.7D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.431777 2 C s 10 1.246785 1 C s
40 1.159879 2 C px 41 -1.014651 2 C py
12 0.920555 1 C py 39 -0.900927 2 C s
14 -0.804862 1 C s 13 0.768441 1 C pz
163 -0.758688 8 H py 160 0.729963 8 H py
Vector 164 Occ=0.000000D+00 E= 4.203369D+00
MO Center= -5.4D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.515364 2 C s 105 -1.742591 4 C s
10 -1.449396 1 C s 107 -1.262683 4 C py
12 1.177021 1 C py 40 -1.079684 2 C px
106 0.938937 4 C px 41 -0.818196 2 C py
35 -0.798104 2 C s 129 0.598146 5 H px
Vector 165 Occ=0.000000D+00 E= 4.283606D+00
MO Center= -3.1D-01, -9.6D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.838597 2 C s 105 -3.021167 4 C s
43 2.548184 2 C s 126 1.650746 5 H s
10 -1.619034 1 C s 11 -1.320175 1 C px
103 1.301609 4 C py 136 1.291348 6 H s
121 1.267574 4 C dxz 37 1.021249 2 C py
Vector 166 Occ=0.000000D+00 E= 4.310005D+00
MO Center= -1.3D+00, -6.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.449534 1 C s 43 2.305359 2 C s
14 2.077065 1 C s 64 -1.876064 3 Cl s
109 -1.704577 4 C s 136 1.609784 6 H s
119 -1.318541 4 C dxx 156 -1.261525 8 H s
146 -1.103461 7 H s 157 -1.074541 8 H s
Vector 167 Occ=0.000000D+00 E= 4.560642D+00
MO Center= -2.4D-01, -7.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.505819 3 Cl s 43 3.351221 2 C s
80 -3.334735 3 Cl s 14 3.206184 1 C s
63 2.056247 3 Cl s 93 -1.416105 3 Cl dyy
95 -1.381103 3 Cl dzz 90 -1.338202 3 Cl dxx
62 -1.140357 3 Cl s 177 -1.131907 10 H s
Vector 168 Occ=0.000000D+00 E= 4.603242D+00
MO Center= 4.3D-01, 7.4D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.802445 3 Cl s 63 6.619986 3 Cl s
90 -4.184063 3 Cl dxx 93 -4.125121 3 Cl dyy
95 -4.116764 3 Cl dzz 43 -3.666097 2 C s
62 -3.572425 3 Cl s 109 3.513977 4 C s
84 -3.103658 3 Cl dxx 87 -3.115157 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.839863D+00
MO Center= -2.2D-01, -8.5D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.827097 2 C s 36 -1.583346 2 C px
7 -1.390245 1 C px 40 -1.148387 2 C px
80 -1.075522 3 Cl s 103 0.976541 4 C py
24 -0.944326 1 C dxx 6 -0.928685 1 C s
64 0.902074 3 Cl s 44 0.810037 2 C px
Vector 170 Occ=0.000000D+00 E= 4.960455D+00
MO Center= 8.7D-02, -6.7D-01, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.204063 2 C s 14 -2.164012 1 C s
109 -1.277577 4 C s 103 -1.219374 4 C py
37 -1.193323 2 C py 101 -1.071726 4 C s
56 1.055186 2 C dyy 177 -1.024674 10 H s
119 -0.998812 4 C dxx 38 0.986437 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.991131D+00
MO Center= -1.1D-01, -1.2D+00, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.018416 4 C px 137 0.891638 6 H s
9 0.868902 1 C pz 110 -0.871787 4 C px
139 0.812009 6 H px 156 -0.745391 8 H s
127 -0.692559 5 H s 20 -0.584508 1 C dxz
161 0.579531 8 H pz 113 0.572279 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.035591D+00
MO Center= -1.4D+00, -5.9D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.261048 9 H s 8 1.196875 1 C py
22 -1.103246 1 C dyz 109 -1.043981 4 C s
126 -0.985278 5 H s 9 0.892557 1 C pz
64 -0.884477 3 Cl s 19 -0.755735 1 C dxy
80 0.741838 3 Cl s 55 0.679646 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.056749D+00
MO Center= -1.1D+00, -4.8D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.684179 2 C s 109 -2.173418 4 C s
146 -1.130537 7 H s 8 1.054369 1 C py
9 -1.001261 1 C pz 54 0.981147 2 C dxy
14 -0.904874 1 C s 55 -0.813169 2 C dxz
156 0.802641 8 H s 102 0.769281 4 C px
Vector 174 Occ=0.000000D+00 E= 8.712054D+00
MO Center= 2.8D-01, -9.9D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.944427 2 C s 101 5.381846 4 C s
43 -4.194396 2 C s 35 3.910388 2 C s
105 3.516279 4 C s 116 -2.370256 4 C dyy
113 -2.358132 4 C dxx 118 -2.348490 4 C dzz
14 2.305213 1 C s 50 -2.258744 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.794346D+00
MO Center= -1.0D+00, -4.8D-01, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.755572 1 C s 6 5.664571 1 C s
39 4.058215 2 C s 105 -3.448147 4 C s
18 -2.699216 1 C dxx 21 -2.691034 1 C dyy
23 -2.699686 1 C dzz 35 2.517937 2 C s
27 -2.164248 1 C dyy 24 -2.113672 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.839657D+00
MO Center= -3.1D-01, -7.4D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.372160 2 C s 10 -5.300314 1 C s
105 -4.903312 4 C s 101 -3.675568 4 C s
35 3.361261 2 C s 6 -3.287518 1 C s
52 -1.918274 2 C dzz 58 -1.902056 2 C dzz
50 -1.889319 2 C dyy 47 -1.854119 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441351D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023317 3 Cl s 63 4.803484 3 Cl s
61 -3.153959 3 Cl s 84 -2.579316 3 Cl dxx
87 -2.581856 3 Cl dyy 89 -2.581510 3 Cl dzz
90 -2.006889 3 Cl dxx 93 -1.994515 3 Cl dyy
95 -1.995032 3 Cl dzz 80 -1.507059 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613692D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.609449 3 Cl pz 67 2.587174 3 Cl pz
69 -2.261082 3 Cl py 66 -2.241543 3 Cl py
73 -1.860267 3 Cl pz 72 1.608858 3 Cl py
43 1.554969 2 C s 109 -1.030586 4 C s
76 1.020357 3 Cl pz 75 -0.877698 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616509D+01
MO Center= 5.2D-01, 9.5D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235478 3 Cl px 65 3.208440 3 Cl px
71 -2.307968 3 Cl px 74 1.265784 3 Cl px
69 -1.032595 3 Cl py 66 -1.024022 3 Cl py
72 0.737950 3 Cl py 70 -0.661723 3 Cl pz
67 -0.656287 3 Cl pz 77 -0.592393 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.725014D+01
MO Center= 5.0D-01, 9.3D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.479709 3 Cl py 69 2.475679 3 Cl py
67 2.239757 3 Cl pz 70 2.235838 3 Cl pz
72 -1.926891 3 Cl py 39 1.847553 2 C s
73 -1.743759 3 Cl pz 75 1.401429 3 Cl py
43 -1.296874 2 C s 76 1.277993 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.462978D+01
MO Center= 4.4D-01, -1.3D+00, -2.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.017951 4 C s 101 5.616567 4 C s
39 5.464101 2 C s 97 -3.985373 4 C s
43 -3.671310 2 C s 14 2.642262 1 C s
116 -2.422847 4 C dyy 118 -2.413793 4 C dzz
113 -2.384779 4 C dxx 96 2.263943 4 C s
Vector 182 Occ=0.000000D+00 E= 3.498747D+01
MO Center= -1.2D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.252152 1 C s 6 5.397750 1 C s
39 4.457743 2 C s 2 -4.047305 1 C s
105 -3.053928 4 C s 18 -2.476759 1 C dxx
24 -2.474854 1 C dxx 21 -2.443659 1 C dyy
23 -2.454607 1 C dzz 27 -2.383650 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534751D+01
MO Center= -2.5D-01, -5.0D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.052027 2 C s 10 -5.876132 1 C s
105 -4.870285 4 C s 35 3.831921 2 C s
31 -3.720874 2 C s 43 -2.945520 2 C s
58 -2.878913 2 C dzz 56 -2.749534 2 C dyy
53 -2.733928 2 C dxx 109 2.471138 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214161D+02
MO Center= 5.1D-01, 9.5D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978685 3 Cl s 61 -1.764350 3 Cl s
59 -1.555373 3 Cl s 64 1.154143 3 Cl s
63 1.090931 3 Cl s 62 0.778705 3 Cl s
84 -0.619220 3 Cl dxx 87 -0.619713 3 Cl dyy
89 -0.619632 3 Cl dzz 90 -0.455644 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.974 0.974 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.979 0.981 0.946 0.992 0.931 0.984 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.904 0.984 0.990 0.986 0.972 0.986 0.963 0.935 0.982 0.913
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 40 40
overlap 0.869 0.889 0.937 0.734 0.568 0.665 0.854 0.682 0.624 0.664
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.606 0.918 0.929 0.951 0.989 0.969 0.987 0.990 0.986 0.817
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.825 0.992 0.975 0.979 0.991 0.950 0.943 0.994 0.991 0.989
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.986 0.906 0.886 0.907 0.989 0.756 0.795 0.730 0.703 0.935
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.923 0.931 0.980 0.735 0.737 0.967 0.984 0.997 0.998 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 0.992 0.998 0.990 0.993 0.978 0.987 0.991 0.987 0.993 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 0.992 0.999 0.987 0.995 0.993 0.990 0.996 0.991 0.971 0.971
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 0.998 0.997 0.994 0.998 0.719 0.737 0.922 0.933 0.856
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.849 0.977 0.990 0.993 0.993 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.988 0.974 0.974 0.986 0.961 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.974 0.997 0.994 0.988 0.972 0.959 0.975 0.879 0.925 0.954
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.760 0.857 0.860 0.902 0.853 0.845 0.923 0.945 0.982 0.989
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 0.999 0.997 0.981 0.871 0.876 0.738 0.978 0.990 0.840
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 171
overlap 0.824 0.993 0.981 0.970 0.960 0.975 0.974 0.984 0.975 0.734
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.776 0.918 0.929 0.957 0.935 0.940 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7563 (Exact = 0.7500)
center of mass
--------------
x = 0.03836021 y = 0.04912098 z = 0.19814840
moments of inertia (a.u.)
------------------
372.809121198965 -39.823197754876 -87.454854715832
-39.823197754876 307.745839688693 -111.304110703207
-87.454854715832 -111.304110703207 467.157780169208
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.308203 0.634146 1.616589 -2.558938
1 0 1 0 -0.587829 2.761975 0.158368 -3.508172
1 0 0 1 -0.514149 -2.206119 -2.568576 4.260546
2 2 0 0 -23.758178 -75.179992 -73.546147 124.967960
2 1 1 0 -0.512224 -7.685827 -10.098033 17.271636
2 1 0 1 -0.288068 -23.755712 -23.799072 47.266717
2 0 2 0 -24.820537 -92.398738 -81.773529 149.351731
2 0 1 1 -0.996476 -28.991370 -26.407244 54.402138
2 0 0 2 -24.678028 -44.737923 -42.400751 62.460646
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.946913 -0.569046 -1.019460 0.001299 -0.000303 -0.000838
2 C -0.090170 -0.573523 -0.966870 -0.000334 0.000140 0.003347
3 Cl 0.972295 1.798679 1.388179 0.000001 0.000011 -0.000749
4 C 1.053498 -3.017014 -0.330574 -0.001394 -0.001169 -0.004487
5 H 0.035836 -4.307837 0.881879 0.000460 0.000300 0.000697
6 H 3.073496 -3.259303 -0.500726 0.001051 0.000475 0.001727
7 H -3.669167 1.283577 -1.544890 -0.000129 0.000180 -0.000323
8 H -3.696890 -1.063853 0.833162 -0.000073 0.000365 -0.000072
9 H -3.611261 -1.957259 -2.390443 -0.000223 0.000162 0.000507
10 H 0.681543 0.176463 -2.716055 -0.000658 -0.000161 0.000191
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.86 |
----------------------------------------
| WALL | 0.06 | 35.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -578.04810348 -2.3D-04 0.00086 0.00035 0.04873 0.14958 3101.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51198 -0.00086
2 Stretch 1 7 1.08835 0.00029
3 Stretch 1 8 1.08958 -0.00013
4 Stretch 1 9 1.09068 -0.00037
5 Stretch 2 3 1.85608 -0.00050
6 Stretch 2 4 1.46683 -0.00008
7 Stretch 2 10 1.08677 -0.00047
8 Stretch 4 5 1.08086 -0.00000
9 Stretch 4 6 1.08036 0.00084
10 Bend 1 2 3 108.31017 -0.00014
11 Bend 1 2 4 114.71644 0.00057
12 Bend 1 2 10 111.06674 -0.00037
13 Bend 2 1 7 110.93007 -0.00004
14 Bend 2 1 8 110.31874 0.00005
15 Bend 2 1 9 109.47900 0.00027
16 Bend 2 4 5 119.19550 -0.00002
17 Bend 2 4 6 119.58504 -0.00013
18 Bend 3 2 4 108.48672 0.00017
19 Bend 3 2 10 102.18490 -0.00002
20 Bend 4 2 10 111.24740 -0.00026
21 Bend 5 4 6 117.86843 -0.00013
22 Bend 7 1 8 108.56772 -0.00005
23 Bend 7 1 9 108.87948 -0.00011
24 Bend 8 1 9 108.61669 -0.00012
25 Torsion 1 2 4 5 -29.49780 -0.00046
26 Torsion 1 2 4 6 171.59726 0.00039
27 Torsion 3 2 1 7 59.98692 -0.00019
28 Torsion 3 2 1 8 -60.35514 -0.00013
29 Torsion 3 2 1 9 -179.83097 -0.00018
30 Torsion 3 2 4 5 91.73766 -0.00013
31 Torsion 3 2 4 6 -67.16727 0.00072
32 Torsion 4 2 1 7 -178.68097 0.00031
33 Torsion 4 2 1 8 60.97697 0.00037
34 Torsion 4 2 1 9 -58.49886 0.00032
35 Torsion 5 4 2 10 -156.62181 -0.00020
36 Torsion 6 4 2 10 44.47326 0.00065
37 Torsion 7 1 2 10 -51.46475 0.00010
38 Torsion 8 1 2 10 -171.80682 0.00016
39 Torsion 9 1 2 10 68.71736 0.00011
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3101.0
Time prior to 1st pass: 3101.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0475646743 -7.35D+02 2.43D-04 7.02D-04 3123.4
2.01D-04 4.45D-04
d= 0,ls=0.0,diis 2 -578.0480164486 -4.52D-04 6.50D-05 2.91D-05 3145.8
4.33D-05 3.27D-05
d= 0,ls=0.0,diis 3 -578.0480651853 -4.87D-05 3.07D-05 6.09D-06 3168.2
2.31D-05 1.00D-05
d= 0,ls=0.0,diis 4 -578.0480744830 -9.30D-06 2.44D-05 3.52D-06 3190.6
1.54D-05 4.47D-06
d= 0,ls=0.0,diis 5 -578.0480787442 -4.26D-06 8.47D-06 2.69D-07 3213.1
5.36D-06 2.75D-07
d= 0,ls=0.0,diis 6 -578.0480790422 -2.98D-07 3.41D-06 3.55D-08 3235.5
2.22D-06 4.37D-08
Total DFT energy = -578.048079042174
One electron energy = -1103.426090698188
Coulomb energy = 415.555691994481
Exchange-Corr. energy = -46.666921254056
Nuclear repulsion energy = 156.489240915589
Numeric. integr. density = 40.999985874031
Total iterative time = 134.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026543D+02
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411435 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061513D+01
MO Center= -4.7D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566535 2 C s 31 0.453171 2 C s
39 0.072623 2 C s 35 0.025025 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056937D+01
MO Center= 5.6D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566442 4 C s 97 0.453600 4 C s
105 0.049450 4 C s 101 0.031220 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054712D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566359 1 C s 2 0.453570 1 C s
10 0.053760 1 C s 6 0.030738 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796214D+00
MO Center= 5.1D-01, 9.6D-01, 7.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498389 3 Cl s
60 -0.327514 3 Cl s 59 -0.121972 3 Cl s
64 0.025154 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522316D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.929580 3 Cl py 67 0.767512 3 Cl pz
65 0.283426 3 Cl px 69 0.252014 3 Cl py
70 0.208077 3 Cl pz 68 0.076843 3 Cl px
72 0.034358 3 Cl py 73 0.028622 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514918D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.750332 3 Cl px 66 -0.753878 3 Cl py
67 0.635526 3 Cl pz 68 0.203311 3 Cl px
69 -0.204270 3 Cl py 70 0.172203 3 Cl pz
71 0.027120 3 Cl px 72 -0.027013 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514559D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.944312 3 Cl px 67 -0.735779 3 Cl pz
66 0.319598 3 Cl py 68 0.255867 3 Cl px
70 -0.199360 3 Cl pz 69 0.086599 3 Cl py
71 0.034040 3 Cl px 73 -0.026546 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.677561D-01
MO Center= 9.6D-02, 8.4D-02, 2.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.429412 3 Cl s 35 0.311290 2 C s
62 -0.250974 3 Cl s 101 0.162674 4 C s
6 0.148485 1 C s 64 0.138748 3 Cl s
61 -0.130485 3 Cl s 31 -0.108937 2 C s
80 0.089375 3 Cl s 105 0.088558 4 C s
Vector 10 Occ=1.000000D+00 E=-8.582369D-01
MO Center= -2.6D-02, 4.5D-02, 9.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.493907 3 Cl s 62 -0.287758 3 Cl s
6 -0.222695 1 C s 101 -0.203087 4 C s
64 0.192812 3 Cl s 35 -0.168159 2 C s
61 -0.149944 3 Cl s 105 -0.099535 4 C s
109 -0.093786 4 C s 43 0.091505 2 C s
Vector 11 Occ=1.000000D+00 E=-7.959833D-01
MO Center= -4.8D-01, -8.5D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.345408 4 C s 6 0.328521 1 C s
105 -0.169070 4 C s 10 0.129579 1 C s
97 0.120461 4 C s 2 -0.116653 1 C s
36 -0.098455 2 C px 96 0.077812 4 C s
1 -0.076204 1 C s 135 -0.069412 6 H s
Vector 12 Occ=1.000000D+00 E=-6.741311D-01
MO Center= -9.1D-02, -5.9D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334653 2 C s 101 -0.205322 4 C s
6 -0.160214 1 C s 63 -0.160575 3 Cl s
176 0.117185 10 H s 105 -0.111873 4 C s
175 0.110891 10 H s 31 -0.102005 2 C s
64 -0.100032 3 Cl s 62 0.095920 3 Cl s
Vector 13 Occ=1.000000D+00 E=-5.618234D-01
MO Center= -4.6D-02, -7.2D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.184181 2 C s 102 0.184962 4 C px
136 0.152192 6 H s 38 -0.148481 2 C pz
98 0.128391 4 C px 135 0.110649 6 H s
42 -0.109985 2 C pz 9 -0.102395 1 C pz
146 0.102466 7 H s 176 0.098480 10 H s
Vector 14 Occ=1.000000D+00 E=-5.249302D-01
MO Center= -5.9D-01, -2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.162176 3 Cl s 8 0.160679 1 C py
75 -0.148697 3 Cl py 166 -0.149165 9 H s
37 0.135315 2 C py 76 -0.133921 3 Cl pz
9 0.129677 1 C pz 74 -0.117657 3 Cl px
38 0.113592 2 C pz 165 -0.111818 9 H s
Vector 15 Occ=1.000000D+00 E=-5.144006D-01
MO Center= -2.1D-01, -9.9D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.205461 4 C py 126 -0.172935 5 H s
36 0.146959 2 C px 99 0.139603 4 C py
125 -0.127326 5 H s 7 -0.123451 1 C px
156 0.116424 8 H s 107 0.109260 4 C py
37 -0.103809 2 C py 75 -0.102555 3 Cl py
Vector 16 Occ=1.000000D+00 E=-4.524305D-01
MO Center= -2.9D-01, -5.0D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.175864 2 C px 7 0.166304 1 C px
75 0.161900 3 Cl py 102 0.152388 4 C px
40 -0.137122 2 C px 76 0.128083 3 Cl pz
136 0.124194 6 H s 106 0.121025 4 C px
9 0.116472 1 C pz 32 -0.112893 2 C px
Vector 17 Occ=1.000000D+00 E=-4.463927D-01
MO Center= -8.6D-01, -2.8D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.165245 3 Cl pz 156 -0.162934 8 H s
8 0.160378 1 C py 43 -0.149867 2 C s
9 -0.140340 1 C pz 146 0.136393 7 H s
12 0.133936 1 C py 37 -0.131375 2 C py
155 -0.121488 8 H s 103 0.120211 4 C py
Vector 18 Occ=1.000000D+00 E=-4.387734D-01
MO Center= -6.5D-01, -2.7D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.203143 3 Cl py 166 -0.155013 9 H s
8 0.144719 1 C py 9 0.140091 1 C pz
66 -0.130541 3 Cl py 102 -0.123859 4 C px
76 0.115411 3 Cl pz 12 0.113789 1 C py
165 -0.112391 9 H s 13 0.111053 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.662393D-01
MO Center= 4.0D-01, 6.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.373876 3 Cl px 75 -0.262095 3 Cl py
76 0.253842 3 Cl pz 77 0.253392 3 Cl px
65 -0.230072 3 Cl px 78 -0.191872 3 Cl py
71 0.174808 3 Cl px 79 0.164169 3 Cl pz
66 0.161042 3 Cl py 67 -0.156822 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.587480D-01
MO Center= 3.9D-01, 7.7D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.364042 3 Cl px 76 -0.338136 3 Cl pz
77 0.251489 3 Cl px 79 -0.237972 3 Cl pz
65 -0.223883 3 Cl px 67 0.207159 3 Cl pz
75 0.186955 3 Cl py 71 0.170814 3 Cl px
73 -0.157759 3 Cl pz 176 -0.142698 10 H s
Vector 21 Occ=1.000000D+00 E=-2.865506D-01
MO Center= 5.1D-01, -1.1D+00, -8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.362250 4 C pz 104 0.329347 4 C pz
75 0.263449 3 Cl py 100 0.215294 4 C pz
43 0.193859 2 C s 107 0.189945 4 C py
78 0.186739 3 Cl py 80 -0.184575 3 Cl s
103 0.171735 4 C py 66 -0.156146 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.075983D-03
MO Center= -6.9D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.617561 1 C s 109 3.272541 4 C s
43 -2.451849 2 C s 178 -1.678213 10 H s
168 -1.520653 9 H s 128 -1.331933 5 H s
44 1.176861 2 C px 138 -1.008799 6 H s
46 -0.907824 2 C pz 148 -0.882990 7 H s
Vector 23 Occ=0.000000D+00 E= 1.357725D-02
MO Center= -4.3D-01, -1.1D+00, -6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.037372 2 C s 14 -3.921631 1 C s
178 -3.477484 10 H s 128 2.402532 5 H s
109 -1.734423 4 C s 158 1.270776 8 H s
46 -0.887781 2 C pz 45 0.728227 2 C py
15 -0.672664 1 C px 168 0.639698 9 H s
Vector 24 Occ=0.000000D+00 E= 1.574429D-02
MO Center= 2.1D-01, -1.2D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.363404 1 C s 109 -3.069940 4 C s
138 3.066133 6 H s 148 -2.015797 7 H s
128 1.099965 5 H s 110 -1.086264 4 C px
168 -1.032491 9 H s 158 -0.948409 8 H s
43 -0.892245 2 C s 16 0.606743 1 C py
Vector 25 Occ=0.000000D+00 E= 3.089018D-02
MO Center= -2.0D+00, -7.9D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.150841 9 H s 158 -2.680565 8 H s
148 -2.316984 7 H s 138 -1.422189 6 H s
43 1.333028 2 C s 128 1.190964 5 H s
17 1.054888 1 C pz 16 1.046207 1 C py
44 -0.959021 2 C px 178 0.910224 10 H s
Vector 26 Occ=0.000000D+00 E= 3.939394D-02
MO Center= -8.0D-02, -9.3D-01, -9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.608002 2 C s 14 -4.854157 1 C s
138 4.233036 6 H s 128 -3.629879 5 H s
109 -3.601949 4 C s 178 -3.439655 10 H s
80 -2.399319 3 Cl s 110 -1.942067 4 C px
168 1.870940 9 H s 111 -1.625916 4 C py
Vector 27 Occ=0.000000D+00 E= 4.812601D-02
MO Center= -1.1D+00, -3.4D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.368300 2 C s 109 -7.665916 4 C s
148 4.595283 7 H s 158 -4.101176 8 H s
128 3.567906 5 H s 110 2.794346 4 C px
14 -2.173787 1 C s 45 -2.022501 2 C py
138 -1.930152 6 H s 16 -1.915149 1 C py
Vector 28 Occ=0.000000D+00 E= 4.928171D-02
MO Center= 4.2D-01, 8.4D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.292256 3 Cl s 14 -3.655118 1 C s
138 2.608868 6 H s 46 -2.520198 2 C pz
128 -2.278468 5 H s 45 -1.829438 2 C py
82 -1.598943 3 Cl py 178 -1.580106 10 H s
83 -1.407833 3 Cl pz 109 -1.390831 4 C s
Vector 29 Occ=0.000000D+00 E= 7.359062D-02
MO Center= 1.1D-01, -5.5D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.980241 2 C s 109 -10.689926 4 C s
14 -9.638576 1 C s 178 3.801444 10 H s
15 -3.608062 1 C px 168 -3.544114 9 H s
46 3.480429 2 C pz 45 -3.304568 2 C py
44 -2.721933 2 C px 111 -2.693007 4 C py
Vector 30 Occ=0.000000D+00 E= 8.541655D-02
MO Center= -4.2D-01, -5.4D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.653216 4 C s 43 8.549847 2 C s
45 -4.867041 2 C py 14 -3.264897 1 C s
111 -3.092827 4 C py 158 2.665543 8 H s
16 2.329599 1 C py 80 1.853795 3 Cl s
148 -1.495110 7 H s 128 -1.321900 5 H s
Vector 31 Occ=0.000000D+00 E= 9.105168D-02
MO Center= -6.0D-01, -3.7D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.786921 2 C s 14 -11.906895 1 C s
44 -5.330011 2 C px 15 -4.741974 1 C px
109 -3.078339 4 C s 80 -2.429030 3 Cl s
178 1.823186 10 H s 148 -1.433474 7 H s
110 1.408487 4 C px 168 -1.343926 9 H s
Vector 32 Occ=0.000000D+00 E= 1.065064D-01
MO Center= -1.7D-01, 2.8D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.817562 2 C s 109 -10.861926 4 C s
14 -6.551852 1 C s 45 -4.582307 2 C py
111 -3.454321 4 C py 168 3.456617 9 H s
15 -2.839488 1 C px 17 2.475364 1 C pz
158 -2.392913 8 H s 16 2.355765 1 C py
Vector 33 Occ=0.000000D+00 E= 1.124293D-01
MO Center= 1.6D-01, -1.9D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.224392 2 C s 14 -3.958412 1 C s
128 -3.175041 5 H s 44 -2.624746 2 C px
80 -2.366989 3 Cl s 158 2.265655 8 H s
45 2.244224 2 C py 111 -2.026353 4 C py
109 1.701009 4 C s 16 -1.508626 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256779D-01
MO Center= -3.9D-01, -7.0D-02, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.710864 4 C s 14 -13.206801 1 C s
43 -10.954327 2 C s 44 -8.680069 2 C px
46 -7.586224 2 C pz 45 6.593283 2 C py
80 5.457977 3 Cl s 111 5.065915 4 C py
15 -4.944955 1 C px 158 -4.949933 8 H s
Vector 35 Occ=0.000000D+00 E= 1.284977D-01
MO Center= 7.0D-01, -2.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.137678 2 C px 14 6.013222 1 C s
109 -5.806286 4 C s 43 2.834090 2 C s
112 2.450009 4 C pz 81 -2.300852 3 Cl px
111 -1.917064 4 C py 15 1.818938 1 C px
80 -1.771102 3 Cl s 128 -1.614722 5 H s
Vector 36 Occ=0.000000D+00 E= 1.302685D-01
MO Center= -6.4D-01, -7.0D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.095106 1 C s 44 8.578578 2 C px
111 -4.756556 4 C py 109 -4.067420 4 C s
128 -3.837006 5 H s 15 2.891129 1 C px
178 -2.901160 10 H s 112 2.201246 4 C pz
148 -2.142967 7 H s 168 -2.096761 9 H s
Vector 37 Occ=0.000000D+00 E= 1.323253D-01
MO Center= 1.6D-02, -1.3D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.364662 2 C s 14 -12.547739 1 C s
80 -11.874434 3 Cl s 46 7.004487 2 C pz
45 4.899956 2 C py 109 -4.531720 4 C s
15 -4.065058 1 C px 83 3.401057 3 Cl pz
17 -2.857854 1 C pz 112 -2.783421 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.370078D-01
MO Center= -5.8D-02, -5.1D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.429312 2 C px 128 -4.325430 5 H s
111 -4.170550 4 C py 109 -4.018999 4 C s
168 3.988966 9 H s 110 -2.992747 4 C px
15 2.942610 1 C px 138 2.292028 6 H s
43 -1.998755 2 C s 105 1.936115 4 C s
Vector 39 Occ=0.000000D+00 E= 1.498805D-01
MO Center= -3.4D-01, -6.2D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.831844 1 C s 43 -8.578301 2 C s
178 6.692022 10 H s 46 4.783154 2 C pz
128 -3.375327 5 H s 44 2.930891 2 C px
111 -2.713988 4 C py 109 -2.629673 4 C s
45 -2.120283 2 C py 158 -2.124583 8 H s
Vector 40 Occ=0.000000D+00 E= 1.505762D-01
MO Center= 2.0D-02, -6.5D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.184431 2 C s 138 -6.905965 6 H s
110 6.661752 4 C px 148 6.392188 7 H s
109 -4.440537 4 C s 16 -4.309849 1 C py
14 -3.374657 1 C s 111 -3.232228 4 C py
15 3.114429 1 C px 45 -1.655667 2 C py
Vector 41 Occ=0.000000D+00 E= 1.611517D-01
MO Center= 3.3D-01, -6.9D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.285871 4 C s 14 -13.251423 1 C s
44 -6.935563 2 C px 43 -5.874047 2 C s
46 4.114275 2 C pz 178 4.068259 10 H s
15 -4.042570 1 C px 111 3.906037 4 C py
148 -3.247560 7 H s 138 -2.920750 6 H s
Vector 42 Occ=0.000000D+00 E= 1.692074D-01
MO Center= -2.3D-01, -1.0D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.575254 2 C s 14 -20.983143 1 C s
138 8.310926 6 H s 109 -7.600389 4 C s
110 -7.138990 4 C px 128 -7.065735 5 H s
15 -4.834699 1 C px 178 -3.892395 10 H s
112 3.451191 4 C pz 111 -3.215981 4 C py
Vector 43 Occ=0.000000D+00 E= 1.837866D-01
MO Center= -9.9D-01, -9.2D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.609596 2 C s 109 -27.309622 4 C s
14 -8.967940 1 C s 110 8.088157 4 C px
45 -6.737378 2 C py 148 6.511637 7 H s
46 5.413760 2 C pz 128 5.039722 5 H s
16 -4.375839 1 C py 111 -4.338173 4 C py
Vector 44 Occ=0.000000D+00 E= 1.886738D-01
MO Center= -1.1D+00, -6.5D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.695700 2 C s 14 -20.188775 1 C s
80 -11.795786 3 Cl s 109 -11.380392 4 C s
168 6.898099 9 H s 44 -6.448598 2 C px
46 4.379918 2 C pz 158 -4.354392 8 H s
17 3.962559 1 C pz 15 -3.863856 1 C px
Vector 45 Occ=0.000000D+00 E= 2.144639D-01
MO Center= -7.3D-01, -4.8D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.912597 4 C s 43 -7.104666 2 C s
45 5.811024 2 C py 46 -3.958332 2 C pz
178 -3.877808 10 H s 111 3.507039 4 C py
147 -2.433663 7 H s 177 -2.090790 10 H s
127 1.987765 5 H s 44 -1.754991 2 C px
Vector 46 Occ=0.000000D+00 E= 2.288117D-01
MO Center= -7.1D-01, -9.3D-01, -2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.160308 2 C s 14 -22.130964 1 C s
109 -13.342119 4 C s 44 -10.083881 2 C px
15 -5.821087 1 C px 110 4.444876 4 C px
127 3.254634 5 H s 128 2.952079 5 H s
178 2.880445 10 H s 45 -2.848607 2 C py
Vector 47 Occ=0.000000D+00 E= 2.369628D-01
MO Center= -3.7D-01, 5.1D-02, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.797592 3 Cl s 109 -16.375596 4 C s
45 -9.063752 2 C py 46 -4.597070 2 C pz
83 -3.781846 3 Cl pz 82 -3.693276 3 Cl py
64 -3.555809 3 Cl s 167 -3.311995 9 H s
168 -3.179757 9 H s 111 -3.049916 4 C py
Vector 48 Occ=0.000000D+00 E= 2.478279D-01
MO Center= -6.8D-02, -6.8D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.260234 2 C s 80 -8.273364 3 Cl s
109 -6.406617 4 C s 110 5.706895 4 C px
138 -4.214114 6 H s 137 -4.087710 6 H s
46 3.912328 2 C pz 105 2.924379 4 C s
147 2.915925 7 H s 111 -2.497795 4 C py
Vector 49 Occ=0.000000D+00 E= 2.745901D-01
MO Center= 2.2D-01, -8.0D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.059381 2 C s 14 -13.360123 1 C s
109 -7.420341 4 C s 80 -5.792625 3 Cl s
110 -4.661985 4 C px 177 -4.360058 10 H s
44 3.590419 2 C px 15 -3.253958 1 C px
111 -3.183115 4 C py 16 3.050568 1 C py
Vector 50 Occ=0.000000D+00 E= 2.973226D-01
MO Center= -2.2D-01, -5.4D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.929310 1 C s 43 -11.993575 2 C s
39 -5.578481 2 C s 109 -5.311793 4 C s
15 5.205099 1 C px 44 4.464434 2 C px
105 4.401351 4 C s 45 -4.189521 2 C py
110 3.740187 4 C px 46 3.539395 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.063387D-01
MO Center= -6.8D-01, -3.6D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.900267 2 C s 14 -18.961303 1 C s
109 -13.278368 4 C s 10 -8.899098 1 C s
39 7.063665 2 C s 178 -3.937915 10 H s
148 3.580084 7 H s 147 3.474536 7 H s
127 3.135915 5 H s 40 -2.850451 2 C px
Vector 52 Occ=0.000000D+00 E= 3.386800D-01
MO Center= -7.4D-01, -3.8D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.966284 2 C s 109 -22.801888 4 C s
80 -17.992552 3 Cl s 14 7.788278 1 C s
46 6.443344 2 C pz 157 -5.884728 8 H s
177 -5.844050 10 H s 111 -5.128903 4 C py
167 -3.917843 9 H s 147 -3.473750 7 H s
Vector 53 Occ=0.000000D+00 E= 4.168307D-01
MO Center= -5.0D-01, -5.4D-01, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.641534 4 C s 10 -5.297228 1 C s
14 -3.422797 1 C s 101 -2.648670 4 C s
167 2.410035 9 H s 44 -1.977446 2 C px
6 1.866117 1 C s 168 1.742693 9 H s
16 1.669591 1 C py 107 1.581345 4 C py
Vector 54 Occ=0.000000D+00 E= 4.206201D-01
MO Center= 5.4D-02, 2.7D-01, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.621805 2 C s 14 -6.931300 1 C s
10 -5.235688 1 C s 105 -5.002333 4 C s
109 -4.445164 4 C s 80 -3.826325 3 Cl s
44 -2.451529 2 C px 39 -2.189088 2 C s
6 2.094318 1 C s 45 -1.985204 2 C py
Vector 55 Occ=0.000000D+00 E= 4.389509D-01
MO Center= -3.8D-01, 3.3D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179058 2 C s 46 4.062712 2 C pz
105 -4.009743 4 C s 39 3.402762 2 C s
64 -3.366507 3 Cl s 109 -3.257311 4 C s
110 3.231002 4 C px 44 -3.103808 2 C px
10 -2.952689 1 C s 80 -2.908844 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.464155D-01
MO Center= -1.6D-01, -5.5D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.085496 4 C s 43 -11.050044 2 C s
14 6.625246 1 C s 10 5.823356 1 C s
45 4.221260 2 C py 111 3.147856 4 C py
147 -3.128571 7 H s 137 -2.763298 6 H s
138 -2.280733 6 H s 148 -2.240891 7 H s
Vector 57 Occ=0.000000D+00 E= 4.534960D-01
MO Center= 1.7D-01, -2.7D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.374094 2 C s 109 -8.816216 4 C s
39 -4.360383 2 C s 128 3.719258 5 H s
110 3.393955 4 C px 105 2.770815 4 C s
127 2.285811 5 H s 64 2.130272 3 Cl s
10 2.010204 1 C s 17 1.859206 1 C pz
Vector 58 Occ=0.000000D+00 E= 4.766081D-01
MO Center= -1.7D-01, -9.3D-02, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.929342 2 C s 105 -6.068056 4 C s
39 4.530031 2 C s 10 -3.860979 1 C s
17 2.427371 1 C pz 64 -2.368381 3 Cl s
158 -2.089550 8 H s 101 1.905801 4 C s
42 1.856202 2 C pz 128 -1.726864 5 H s
Vector 59 Occ=0.000000D+00 E= 4.915790D-01
MO Center= -1.5D-01, 7.0D-01, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.071282 1 C s 109 5.878001 4 C s
39 -4.261268 2 C s 14 -3.338065 1 C s
44 -2.819374 2 C px 43 -2.167405 2 C s
80 1.859985 3 Cl s 6 -1.711762 1 C s
78 -1.674009 3 Cl py 15 -1.353137 1 C px
Vector 60 Occ=0.000000D+00 E= 4.998790D-01
MO Center= 4.5D-01, 2.8D-01, 4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.904456 1 C s 109 3.750944 4 C s
138 -2.238545 6 H s 43 -2.137902 2 C s
77 -2.022307 3 Cl px 80 2.012283 3 Cl s
110 1.832318 4 C px 148 1.833807 7 H s
137 -1.801610 6 H s 16 -1.701605 1 C py
Vector 61 Occ=0.000000D+00 E= 5.068213D-01
MO Center= -2.6D-01, -1.1D-01, 2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.033412 2 C s 39 -11.705105 2 C s
14 -8.770980 1 C s 10 8.686290 1 C s
109 -8.612295 4 C s 46 7.752769 2 C pz
80 -6.153166 3 Cl s 178 3.558431 10 H s
35 3.333114 2 C s 44 -3.246884 2 C px
Vector 62 Occ=0.000000D+00 E= 5.247396D-01
MO Center= -6.1D-03, -3.4D-01, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.096771 2 C s 14 -10.575361 1 C s
80 -5.031016 3 Cl s 105 -3.159516 4 C s
178 -2.518202 10 H s 109 2.482765 4 C s
15 -2.294676 1 C px 177 -2.297300 10 H s
110 -2.067147 4 C px 128 -2.069936 5 H s
Vector 63 Occ=0.000000D+00 E= 5.275155D-01
MO Center= 3.9D-01, -3.0D-01, 4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.184299 1 C s 39 -6.660960 2 C s
44 4.440493 2 C px 105 4.355602 4 C s
109 -3.194623 4 C s 80 2.412280 3 Cl s
111 -2.363649 4 C py 43 -2.322340 2 C s
10 -2.307929 1 C s 45 -2.045600 2 C py
Vector 64 Occ=0.000000D+00 E= 5.439053D-01
MO Center= 2.8D-01, -1.1D+00, -4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.459457 4 C s 109 -5.815412 4 C s
138 2.838932 6 H s 101 -2.379059 4 C s
110 -1.748794 4 C px 45 -1.724093 2 C py
80 1.709106 3 Cl s 64 -1.623210 3 Cl s
122 -1.486093 4 C dyy 16 1.371041 1 C py
Vector 65 Occ=0.000000D+00 E= 5.544126D-01
MO Center= -3.4D-01, -3.6D-01, -4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.929881 2 C s 10 -6.199650 1 C s
14 3.190563 1 C s 177 -3.053943 10 H s
35 -2.728767 2 C s 43 2.713748 2 C s
80 -2.556439 3 Cl s 158 -2.240427 8 H s
12 1.981905 1 C py 16 -1.973321 1 C py
Vector 66 Occ=0.000000D+00 E= 5.733528D-01
MO Center= -1.9D-01, -8.4D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.482626 1 C s 105 7.418053 4 C s
10 6.868411 1 C s 80 -6.332452 3 Cl s
43 -4.666907 2 C s 64 4.299531 3 Cl s
127 -3.387059 5 H s 15 2.870071 1 C px
39 -2.705843 2 C s 44 2.597794 2 C px
Vector 67 Occ=0.000000D+00 E= 5.772898D-01
MO Center= -5.4D-01, -8.5D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.860691 2 C s 14 -7.998798 1 C s
39 -7.374150 2 C s 109 -3.942065 4 C s
167 2.986079 9 H s 10 -2.800410 1 C s
80 -2.513450 3 Cl s 44 -2.019061 2 C px
13 1.847114 1 C pz 35 1.847182 2 C s
Vector 68 Occ=0.000000D+00 E= 5.846949D-01
MO Center= -5.0D-02, -1.0D+00, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.984775 2 C s 10 4.802007 1 C s
105 -4.409224 4 C s 80 -2.666161 3 Cl s
39 2.598776 2 C s 168 2.357343 9 H s
128 -2.297386 5 H s 137 2.182428 6 H s
44 2.090507 2 C px 6 -1.805121 1 C s
Vector 69 Occ=0.000000D+00 E= 5.915408D-01
MO Center= -1.2D+00, 1.7D-01, -6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.071279 2 C s 10 -5.738778 1 C s
14 -4.498867 1 C s 39 3.455556 2 C s
147 3.334254 7 H s 148 -2.748974 7 H s
12 -2.678993 1 C py 105 -2.434718 4 C s
15 -2.135127 1 C px 177 -2.091839 10 H s
Vector 70 Occ=0.000000D+00 E= 6.110147D-01
MO Center= -1.2D+00, -6.6D-01, 2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.339369 2 C s 14 6.785015 1 C s
43 -4.842357 2 C s 80 -3.757479 3 Cl s
157 -3.658290 8 H s 13 3.170267 1 C pz
44 3.122335 2 C px 109 3.110329 4 C s
158 2.912791 8 H s 15 2.690688 1 C px
Vector 71 Occ=0.000000D+00 E= 6.123636D-01
MO Center= -6.5D-01, -2.2D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.120364 4 C s 109 3.764386 4 C s
43 -3.725585 2 C s 14 2.622445 1 C s
110 -2.393163 4 C px 12 2.211673 1 C py
127 -2.140772 5 H s 147 -2.145011 7 H s
44 1.993296 2 C px 167 1.858237 9 H s
Vector 72 Occ=0.000000D+00 E= 6.216083D-01
MO Center= 1.7D-01, -6.3D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.711387 2 C s 109 -5.777970 4 C s
137 -3.159484 6 H s 14 2.692989 1 C s
64 -2.630403 3 Cl s 106 2.428936 4 C px
167 -2.230746 9 H s 40 -2.044750 2 C px
110 2.008407 4 C px 11 -1.662622 1 C px
Vector 73 Occ=0.000000D+00 E= 6.305588D-01
MO Center= -1.5D-01, -2.8D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.925502 2 C s 39 15.082333 2 C s
14 -12.630409 1 C s 109 -10.017329 4 C s
10 -9.816739 1 C s 177 -5.658157 10 H s
64 -4.772053 3 Cl s 105 -4.253845 4 C s
35 -3.223003 2 C s 11 -3.110237 1 C px
Vector 74 Occ=0.000000D+00 E= 6.597837D-01
MO Center= 8.5D-02, -1.1D+00, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.629801 2 C s 14 10.648756 1 C s
80 4.503052 3 Cl s 10 3.265428 1 C s
44 3.180302 2 C px 127 -2.980660 5 H s
137 2.933629 6 H s 110 -2.734082 4 C px
46 -2.461866 2 C pz 64 -2.400723 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.707314D-01
MO Center= -2.2D-01, -1.9D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.765195 2 C s 109 -12.645925 4 C s
10 10.298612 1 C s 64 -7.880674 3 Cl s
157 -4.633436 8 H s 40 3.454381 2 C px
177 -3.379836 10 H s 167 -2.895219 9 H s
105 -2.854127 4 C s 63 2.805188 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.921365D-01
MO Center= 5.5D-02, -5.6D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.510016 4 C s 105 9.989464 4 C s
39 -8.186669 2 C s 80 8.140011 3 Cl s
45 -5.129356 2 C py 41 4.413276 2 C py
107 4.324133 4 C py 10 -4.135053 1 C s
64 -3.942494 3 Cl s 40 -2.960526 2 C px
Vector 77 Occ=0.000000D+00 E= 7.341725D-01
MO Center= -6.2D-01, -2.7D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.898052 2 C s 14 12.772020 1 C s
80 -10.344802 3 Cl s 109 -7.696846 4 C s
46 4.088891 2 C pz 157 -4.062457 8 H s
64 4.038551 3 Cl s 10 -3.519927 1 C s
44 3.357579 2 C px 11 -3.158217 1 C px
Vector 78 Occ=0.000000D+00 E= 7.401175D-01
MO Center= -4.2D-01, -4.3D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.131059 2 C s 39 -19.645558 2 C s
109 -11.943846 4 C s 14 -11.439740 1 C s
10 8.645764 1 C s 105 6.101697 4 C s
35 5.488390 2 C s 80 -3.394073 3 Cl s
58 3.317176 2 C dzz 40 2.842488 2 C px
Vector 79 Occ=0.000000D+00 E= 7.961358D-01
MO Center= -1.5D-01, -2.9D-02, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.766676 2 C s 39 -9.302242 2 C s
14 -8.516219 1 C s 10 4.580670 1 C s
80 -2.942316 3 Cl s 35 2.592086 2 C s
105 2.464893 4 C s 64 2.140021 3 Cl s
11 1.974528 1 C px 15 -1.894680 1 C px
Vector 80 Occ=0.000000D+00 E= 8.084030D-01
MO Center= -2.0D-01, -5.2D-01, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.062163 2 C s 109 -3.896337 4 C s
39 -3.720469 2 C s 105 3.287841 4 C s
106 2.540196 4 C px 14 -2.390708 1 C s
40 -2.321245 2 C px 12 -2.223513 1 C py
136 -1.856693 6 H s 107 1.607915 4 C py
Vector 81 Occ=0.000000D+00 E= 8.561063D-01
MO Center= -3.8D-01, -4.2D-01, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.816623 1 C s 43 4.491954 2 C s
14 -4.305259 1 C s 39 -3.584471 2 C s
105 -1.813151 4 C s 6 -1.660790 1 C s
11 1.148769 1 C px 110 -1.064177 4 C px
101 1.037675 4 C s 15 -1.013829 1 C px
Vector 82 Occ=0.000000D+00 E= 8.774078D-01
MO Center= 2.3D-01, 2.3D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.917358 3 Cl s 39 -6.385015 2 C s
43 6.031278 2 C s 80 -4.010151 3 Cl s
63 -2.940119 3 Cl s 105 -2.801122 4 C s
10 2.631447 1 C s 90 -1.863278 3 Cl dxx
35 1.565915 2 C s 78 -1.469727 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.084656D-01
MO Center= -4.7D-01, -7.7D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.265120 2 C s 10 2.224747 1 C s
43 -2.191581 2 C s 40 2.044175 2 C px
109 2.000633 4 C s 106 -1.647838 4 C px
14 -1.628648 1 C s 44 -1.590254 2 C px
136 1.438129 6 H s 41 -1.353567 2 C py
Vector 84 Occ=0.000000D+00 E= 9.541072D-01
MO Center= -4.7D-01, -9.3D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.652754 1 C s 43 -5.310766 2 C s
109 3.946682 4 C s 39 -3.476292 2 C s
40 2.552711 2 C px 106 -1.851354 4 C px
11 1.568522 1 C px 6 -1.389422 1 C s
136 1.362649 6 H s 80 1.337613 3 Cl s
Vector 85 Occ=0.000000D+00 E= 9.860193D-01
MO Center= 1.7D-01, -1.1D+00, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.742589 4 C s 43 3.698994 2 C s
105 3.237252 4 C s 39 -3.106521 2 C s
64 3.008460 3 Cl s 10 -2.969935 1 C s
40 -1.741915 2 C px 11 -1.278792 1 C px
146 -1.121598 7 H s 106 -1.053999 4 C px
Vector 86 Occ=0.000000D+00 E= 1.014081D+00
MO Center= -3.1D-01, -5.4D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.354335 2 C s 42 4.820083 2 C pz
105 -4.691615 4 C s 41 -3.369438 2 C py
43 -3.155435 2 C s 106 2.780215 4 C px
40 -2.494657 2 C px 176 2.504969 10 H s
177 2.156718 10 H s 64 -1.921931 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.032080D+00
MO Center= -2.3D-01, -9.6D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.976161 2 C s 39 -3.794341 2 C s
10 3.627086 1 C s 64 -3.472661 3 Cl s
105 2.795199 4 C s 14 -2.115564 1 C s
41 2.062714 2 C py 107 1.868639 4 C py
46 1.696666 2 C pz 6 -1.501241 1 C s
Vector 88 Occ=0.000000D+00 E= 1.061467D+00
MO Center= -1.2D-01, -5.2D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.608265 2 C s 64 -6.222028 3 Cl s
43 -2.944030 2 C s 14 2.669782 1 C s
35 -2.038956 2 C s 63 2.006362 3 Cl s
46 -1.654429 2 C pz 109 1.615906 4 C s
58 -1.423793 2 C dzz 80 1.382499 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.089316D+00
MO Center= -6.6D-01, -5.0D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.772360 2 C s 105 -4.792610 4 C s
14 -2.694609 1 C s 39 2.385255 2 C s
109 -2.335237 4 C s 12 -1.656886 1 C py
107 -1.554084 4 C py 101 1.457936 4 C s
80 -1.384166 3 Cl s 46 1.339293 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.103251D+00
MO Center= -3.8D-01, -9.2D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.227674 4 C s 39 2.380603 2 C s
64 -2.248799 3 Cl s 105 -2.116292 4 C s
40 2.063291 2 C px 41 -1.858843 2 C py
12 1.627219 1 C py 146 -1.570052 7 H s
126 1.316644 5 H s 128 -1.314424 5 H s
Vector 91 Occ=0.000000D+00 E= 1.154888D+00
MO Center= -8.1D-01, -4.6D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.294115 2 C pz 13 4.177712 1 C pz
10 2.531721 1 C s 39 -1.748142 2 C s
176 -1.589043 10 H s 17 -1.466726 1 C pz
166 1.453797 9 H s 46 1.435345 2 C pz
123 1.367401 4 C dyz 105 1.357994 4 C s
Vector 92 Occ=0.000000D+00 E= 1.184957D+00
MO Center= -9.3D-01, -3.4D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.390773 2 C s 39 7.658600 2 C s
14 -5.741113 1 C s 10 -5.704436 1 C s
105 -4.328281 4 C s 64 -4.086655 3 Cl s
109 -3.352312 4 C s 6 2.625252 1 C s
27 2.617343 1 C dyy 44 -2.579809 2 C px
Vector 93 Occ=0.000000D+00 E= 1.200825D+00
MO Center= -2.7D-01, -5.9D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.780920 2 C s 41 4.512503 2 C py
39 -3.268946 2 C s 101 3.221892 4 C s
109 -2.862993 4 C s 12 -2.706802 1 C py
119 2.337423 4 C dxx 105 -2.148748 4 C s
122 2.062014 4 C dyy 45 -1.999547 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218707D+00
MO Center= -4.0D-01, -8.5D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.554078 2 C s 64 3.501982 3 Cl s
10 3.329885 1 C s 39 -2.345016 2 C s
109 2.174333 4 C s 41 -1.972936 2 C py
105 1.771048 4 C s 14 -1.682715 1 C s
13 -1.562451 1 C pz 42 -1.561927 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.236923D+00
MO Center= -4.8D-01, -7.2D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.417946 4 C s 43 -5.386552 2 C s
101 -3.808665 4 C s 10 -2.848356 1 C s
119 -2.778118 4 C dxx 124 -2.534948 4 C dzz
46 -2.518531 2 C pz 109 2.158762 4 C s
122 -1.741297 4 C dyy 6 1.716356 1 C s
Vector 96 Occ=0.000000D+00 E= 1.275197D+00
MO Center= -3.7D-01, -9.0D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.413505 2 C s 105 -9.319725 4 C s
39 9.155811 2 C s 14 -5.455072 1 C s
10 -4.970902 1 C s 107 -4.177800 4 C py
11 -2.299559 1 C px 106 2.298339 4 C px
41 -2.231600 2 C py 178 -2.213601 10 H s
Vector 97 Occ=0.000000D+00 E= 1.285870D+00
MO Center= -5.0D-01, -7.9D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.328490 1 C s 105 -6.296826 4 C s
109 4.623035 4 C s 39 3.763930 2 C s
11 3.101795 1 C px 6 -3.010855 1 C s
29 -2.926673 1 C dzz 40 2.445522 2 C px
35 -2.159681 2 C s 27 -1.895432 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.314540D+00
MO Center= -8.0D-02, -8.0D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.796038 2 C s 10 4.479186 1 C s
40 4.123679 2 C px 109 3.679284 4 C s
11 2.652593 1 C px 105 -2.602756 4 C s
39 2.412468 2 C s 107 -1.930431 4 C py
127 -1.829860 5 H s 53 -1.691846 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.333786D+00
MO Center= -9.3D-01, -4.3D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.047065 4 C s 41 3.040424 2 C py
64 -2.903575 3 Cl s 10 -2.711974 1 C s
109 -2.489313 4 C s 40 -2.429512 2 C px
107 2.282916 4 C py 44 2.091604 2 C px
80 2.075809 3 Cl s 46 -1.716638 2 C pz
Vector 100 Occ=0.000000D+00 E= 1.343019D+00
MO Center= -5.9D-01, -6.1D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.522054 2 C s 39 -6.551345 2 C s
109 -5.307208 4 C s 14 -3.820627 1 C s
58 2.568755 2 C dzz 105 2.488193 4 C s
35 2.450179 2 C s 40 2.163933 2 C px
41 2.050838 2 C py 106 -1.726236 4 C px
Vector 101 Occ=0.000000D+00 E= 1.380865D+00
MO Center= -9.8D-01, -3.6D-01, -6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.887568 1 C s 39 -2.992774 2 C s
119 2.505108 4 C dxx 136 -2.372765 6 H s
10 -2.176951 1 C s 11 1.952733 1 C px
101 1.930395 4 C s 24 1.744625 1 C dxx
40 -1.645692 2 C px 27 1.590151 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.396959D+00
MO Center= -2.3D-01, -5.0D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.558479 2 C s 6 -1.793835 1 C s
10 1.795708 1 C s 24 -1.752147 1 C dxx
57 -1.450399 2 C dyz 25 1.403835 1 C dxy
146 1.361412 7 H s 58 -1.336586 2 C dzz
40 -1.320589 2 C px 53 1.285788 2 C dxx
Vector 103 Occ=0.000000D+00 E= 1.420888D+00
MO Center= -5.5D-01, -5.9D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.211594 2 C s 10 -4.512423 1 C s
80 -3.120490 3 Cl s 6 3.086070 1 C s
146 -3.063553 7 H s 27 2.786741 1 C dyy
101 2.573429 4 C s 119 2.543350 4 C dxx
39 -2.412155 2 C s 177 -2.298876 10 H s
Vector 104 Occ=0.000000D+00 E= 1.450762D+00
MO Center= -8.7D-02, -9.2D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.463931 2 C s 6 3.837727 1 C s
40 3.824956 2 C px 29 3.305851 1 C dzz
24 3.231284 1 C dxx 10 -3.143352 1 C s
39 -3.114264 2 C s 44 -2.551040 2 C px
14 -2.512452 1 C s 122 -2.121757 4 C dyy
Vector 105 Occ=0.000000D+00 E= 1.481170D+00
MO Center= -7.2D-01, -1.8D-01, -9.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.597515 2 C s 109 -6.467412 4 C s
39 5.405100 2 C s 14 -4.107496 1 C s
177 -3.565114 10 H s 80 -3.438151 3 Cl s
10 -2.481500 1 C s 28 -2.390004 1 C dyz
156 -1.795841 8 H s 166 1.744760 9 H s
Vector 106 Occ=0.000000D+00 E= 1.491001D+00
MO Center= -1.6D-01, -9.5D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.903181 2 C s 43 -5.411128 2 C s
109 3.089590 4 C s 56 -2.464038 2 C dyy
35 -2.357408 2 C s 126 2.368343 5 H s
12 2.253947 1 C py 120 -2.177377 4 C dxy
10 -2.152701 1 C s 146 -2.093905 7 H s
Vector 107 Occ=0.000000D+00 E= 1.503686D+00
MO Center= -7.8D-01, -9.1D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.252960 2 C s 10 6.210237 1 C s
109 -4.690815 4 C s 39 -4.153148 2 C s
156 3.727023 8 H s 14 -3.603143 1 C s
35 3.502154 2 C s 105 3.110692 4 C s
6 -2.925976 1 C s 176 -2.933595 10 H s
Vector 108 Occ=0.000000D+00 E= 1.508032D+00
MO Center= -9.0D-02, -7.8D-01, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.580223 1 C s 105 -4.765458 4 C s
109 4.421020 4 C s 14 -4.385735 1 C s
43 -3.792149 2 C s 39 -3.135339 2 C s
166 3.123768 9 H s 6 -2.614528 1 C s
29 -2.294460 1 C dzz 27 -2.247843 1 C dyy
Vector 109 Occ=0.000000D+00 E= 1.527862D+00
MO Center= -4.3D-01, -1.0D+00, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.684733 1 C s 43 8.242316 2 C s
39 -6.946207 2 C s 6 -4.284926 1 C s
35 3.333399 2 C s 14 -3.226518 1 C s
29 -3.217072 1 C dzz 58 2.918951 2 C dzz
80 -2.816788 3 Cl s 105 2.795255 4 C s
Vector 110 Occ=0.000000D+00 E= 1.581109D+00
MO Center= -1.8D-01, -7.7D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.080294 4 C s 14 4.632559 1 C s
109 -4.329240 4 C s 122 -3.006217 4 C dyy
57 2.708872 2 C dyz 124 -2.713427 4 C dzz
10 2.551408 1 C s 166 2.382039 9 H s
26 -2.166948 1 C dxz 28 -2.152299 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.594034D+00
MO Center= -8.3D-01, -4.4D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.336499 2 C s 10 -10.108650 1 C s
43 -9.392024 2 C s 109 6.359530 4 C s
35 -4.454319 2 C s 58 -3.937029 2 C dzz
56 -3.829900 2 C dyy 53 -3.780489 2 C dxx
105 -3.708654 4 C s 157 2.910839 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619589D+00
MO Center= -7.3D-01, -3.1D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.749364 2 C s 105 -5.726362 4 C s
39 4.841255 2 C s 10 3.847327 1 C s
55 -3.096549 2 C dxz 176 -3.109368 10 H s
26 -2.841638 1 C dxz 177 -2.786911 10 H s
80 -2.518066 3 Cl s 109 -2.529714 4 C s
Vector 113 Occ=0.000000D+00 E= 1.635032D+00
MO Center= -9.6D-01, -3.3D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.835987 2 C s 43 -10.303248 2 C s
14 10.178340 1 C s 35 -5.960841 2 C s
105 -5.955721 4 C s 58 -4.923489 2 C dzz
176 4.393936 10 H s 109 3.661804 4 C s
56 -3.636281 2 C dyy 53 -3.427173 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.723403D+00
MO Center= -4.3D-01, -8.8D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.716468 1 C s 136 -4.835846 6 H s
64 4.566660 3 Cl s 6 -4.386895 1 C s
109 4.347184 4 C s 119 4.261536 4 C dxx
27 -3.937291 1 C dyy 43 -3.395138 2 C s
146 3.250983 7 H s 39 -3.099382 2 C s
Vector 115 Occ=0.000000D+00 E= 1.767653D+00
MO Center= -1.2D-01, -4.5D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.895728 1 C s 80 -4.575745 3 Cl s
64 4.298274 3 Cl s 126 -4.204041 5 H s
54 3.345357 2 C dxy 101 3.253721 4 C s
6 3.164009 1 C s 53 -2.846858 2 C dxx
120 2.679743 4 C dxy 43 2.587212 2 C s
Vector 116 Occ=0.000000D+00 E= 1.824656D+00
MO Center= 3.3D-01, 4.6D-01, 4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.962102 3 Cl s 39 -6.111317 2 C s
80 -5.496574 3 Cl s 90 -4.519856 3 Cl dxx
93 -4.526754 3 Cl dyy 95 -4.541775 3 Cl dzz
35 2.941005 2 C s 53 2.861649 2 C dxx
109 2.524069 4 C s 58 2.237469 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.352050D+00
MO Center= 3.8D-01, 7.9D-01, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.029753 4 C s 14 1.908847 1 C s
74 1.705108 3 Cl px 71 -1.532655 3 Cl px
75 -1.171220 3 Cl py 72 1.045025 3 Cl py
77 -1.006567 3 Cl px 44 0.883904 2 C px
43 0.860143 2 C s 39 0.763195 2 C s
Vector 118 Occ=0.000000D+00 E= 2.370746D+00
MO Center= 4.8D-01, 9.4D-01, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.079149 2 C s 39 -2.622271 2 C s
76 1.628746 3 Cl pz 73 -1.459868 3 Cl pz
80 -1.249611 3 Cl s 10 1.111162 1 C s
105 1.084526 4 C s 109 -1.074970 4 C s
75 -1.049974 3 Cl py 74 -1.017216 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453268D+00
MO Center= 4.1D-01, 7.7D-01, 5.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.130086 2 C s 43 3.015460 2 C s
14 -2.446585 1 C s 10 -2.064959 1 C s
105 -1.757004 4 C s 109 -1.119191 4 C s
85 1.059102 3 Cl dxy 6 0.873058 1 C s
46 0.777230 2 C pz 176 -0.730112 10 H s
Vector 120 Occ=0.000000D+00 E= 2.473194D+00
MO Center= 4.6D-01, 8.7D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.772021 2 C s 105 -2.112802 4 C s
109 -1.729050 4 C s 10 1.333823 1 C s
80 -1.184633 3 Cl s 107 -0.897466 4 C py
86 -0.834255 3 Cl dxz 46 0.784871 2 C pz
41 -0.773848 2 C py 40 0.768116 2 C px
Vector 121 Occ=0.000000D+00 E= 2.485116D+00
MO Center= 4.3D-01, 7.3D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.804690 3 Cl s 75 1.491696 3 Cl py
109 -1.491451 4 C s 42 1.265821 2 C pz
76 1.252632 3 Cl pz 45 -1.130218 2 C py
72 -1.110001 3 Cl py 39 1.008504 2 C s
73 -0.917155 3 Cl pz 86 -0.794085 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.536636D+00
MO Center= 1.1D-01, 5.7D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.729453 2 C s 39 -1.715811 2 C s
10 1.636480 1 C s 40 1.558297 2 C px
86 -1.107143 3 Cl dxz 156 -1.056806 8 H s
101 -1.038280 4 C s 126 1.015176 5 H s
146 -0.911548 7 H s 166 0.904445 9 H s
Vector 123 Occ=0.000000D+00 E= 2.583108D+00
MO Center= 4.2D-01, 6.3D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.459686 2 C s 39 -3.072538 2 C s
14 -2.919086 1 C s 109 -1.894545 4 C s
41 1.199912 2 C py 46 -0.946318 2 C pz
136 -0.925418 6 H s 105 0.917858 4 C s
95 -0.872624 3 Cl dzz 177 -0.862447 10 H s
Vector 124 Occ=0.000000D+00 E= 2.646270D+00
MO Center= -9.7D-01, -1.9D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.836634 2 C s 176 2.683180 10 H s
39 -2.661181 2 C s 146 -2.629911 7 H s
109 -2.482638 4 C s 156 2.120609 8 H s
13 -1.956769 1 C pz 14 -1.722385 1 C s
42 1.653698 2 C pz 166 -1.510778 9 H s
Vector 125 Occ=0.000000D+00 E= 2.736736D+00
MO Center= 1.9D-01, 1.7D-01, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.201951 3 Cl s 43 -3.020789 2 C s
39 -2.536833 2 C s 136 -1.875584 6 H s
14 1.632245 1 C s 166 1.447398 9 H s
94 1.413587 3 Cl dyz 42 -1.288669 2 C pz
90 -1.262026 3 Cl dxx 88 -1.130355 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.740846D+00
MO Center= -1.3D-01, -7.0D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.279747 3 Cl s 109 4.205579 4 C s
43 -2.720480 2 C s 126 2.546447 5 H s
136 2.377843 6 H s 166 -2.368938 9 H s
39 -1.806664 2 C s 101 -1.582885 4 C s
41 -1.345584 2 C py 63 -1.343621 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.772905D+00
MO Center= 8.6D-02, -1.2D+00, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.023043 5 H s 64 -1.851283 3 Cl s
166 1.767034 9 H s 14 1.666490 1 C s
128 -1.365455 5 H s 106 1.267563 4 C px
108 -1.213526 4 C pz 44 1.166410 2 C px
125 -1.109117 5 H s 110 -1.097928 4 C px
Vector 128 Occ=0.000000D+00 E= 2.855942D+00
MO Center= -2.4D-01, -5.2D-01, -3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.832550 6 H s 146 -2.762193 7 H s
14 -1.809862 1 C s 10 1.687059 1 C s
12 1.603719 1 C py 101 -1.496257 4 C s
106 -1.332394 4 C px 43 1.323842 2 C s
39 -1.237734 2 C s 176 -1.012339 10 H s
Vector 129 Occ=0.000000D+00 E= 2.873315D+00
MO Center= 3.1D-01, -1.2D+00, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.023117 6 H s 10 -1.788155 1 C s
106 -1.726175 4 C px 110 1.611458 4 C px
126 -1.526982 5 H s 43 1.517661 2 C s
138 -1.341214 6 H s 176 1.343251 10 H s
146 -1.336402 7 H s 104 1.165742 4 C pz
Vector 130 Occ=0.000000D+00 E= 2.927582D+00
MO Center= -2.1D-01, -2.7D-01, -6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.875514 10 H s 156 -2.373770 8 H s
42 1.699981 2 C pz 35 -1.663121 2 C s
41 -1.620745 2 C py 126 -1.524074 5 H s
184 1.470223 10 H pz 178 -1.411353 10 H s
175 -1.308031 10 H s 105 -1.243351 4 C s
Vector 131 Occ=0.000000D+00 E= 2.975316D+00
MO Center= -6.4D-01, -8.1D-01, -4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.259469 2 C s 14 6.147295 1 C s
166 3.192900 9 H s 156 2.691351 8 H s
10 -2.423965 1 C s 109 2.247560 4 C s
6 -1.898793 1 C s 136 1.870194 6 H s
101 -1.838082 4 C s 146 1.823367 7 H s
Vector 132 Occ=0.000000D+00 E= 3.035170D+00
MO Center= -3.7D-01, -7.1D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.524650 1 C s 156 -2.162993 8 H s
126 2.085040 5 H s 105 -1.262972 4 C s
122 -1.118249 4 C dyy 123 1.005375 4 C dyz
106 0.939247 4 C px 36 0.928240 2 C px
166 -0.801772 9 H s 101 -0.795756 4 C s
Vector 133 Occ=0.000000D+00 E= 3.143609D+00
MO Center= -5.0D-01, -5.8D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.509999 7 H s 136 1.924476 6 H s
105 -1.883506 4 C s 10 -1.500288 1 C s
109 1.481867 4 C s 43 -1.306461 2 C s
12 -1.266297 1 C py 126 0.842286 5 H s
120 0.752116 4 C dxy 25 0.740679 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.207873D+00
MO Center= -1.0D+00, -5.3D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.978059 2 C s 166 -2.228500 9 H s
176 1.601236 10 H s 28 1.242512 1 C dyz
156 1.223866 8 H s 13 -1.216989 1 C pz
42 1.222408 2 C pz 26 1.003846 1 C dxz
80 -0.988055 3 Cl s 17 0.854801 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.236825D+00
MO Center= -8.2D-01, -4.6D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.915403 2 C s 109 -1.755663 4 C s
156 1.683012 8 H s 14 -1.568133 1 C s
39 -1.261630 2 C s 146 -1.168125 7 H s
26 0.911050 1 C dxz 176 -0.900525 10 H s
58 0.810567 2 C dzz 41 0.754660 2 C py
Vector 136 Occ=0.000000D+00 E= 3.266282D+00
MO Center= 2.6D-01, -1.5D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.447279 5 H s 43 2.340893 2 C s
105 -1.506694 4 C s 121 1.389458 4 C dxz
120 -1.232456 4 C dxy 64 -1.172142 3 Cl s
123 1.034058 4 C dyz 115 -1.025321 4 C dxz
166 0.986926 9 H s 80 -0.866349 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.296087D+00
MO Center= 2.7D-01, -1.3D+00, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.201934 1 C s 39 -2.203434 2 C s
109 1.991187 4 C s 40 1.645623 2 C px
43 -1.550802 2 C s 176 -1.396273 10 H s
120 -1.362172 4 C dxy 42 -1.254935 2 C pz
106 -1.206515 4 C px 136 1.082458 6 H s
Vector 138 Occ=0.000000D+00 E= 3.355283D+00
MO Center= 1.6D-01, -9.3D-01, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.437118 2 C s 109 -1.812609 4 C s
42 -1.536215 2 C pz 10 -1.428603 1 C s
35 1.433140 2 C s 41 -1.395035 2 C py
80 -1.386597 3 Cl s 123 1.270221 4 C dyz
40 -1.233163 2 C px 101 -1.219403 4 C s
Vector 139 Occ=0.000000D+00 E= 3.402888D+00
MO Center= -9.7D-03, -1.1D+00, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.728925 4 C s 10 -2.941643 1 C s
39 -1.925532 2 C s 109 -1.915722 4 C s
43 1.241407 2 C s 137 1.242767 6 H s
120 -1.037435 4 C dxy 11 -1.029482 1 C px
42 -1.014526 2 C pz 106 -1.018280 4 C px
Vector 140 Occ=0.000000D+00 E= 3.424756D+00
MO Center= -6.5D-01, -5.3D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.110867 1 C s 39 -2.919649 2 C s
6 -2.446584 1 C s 43 -2.337744 2 C s
11 2.242524 1 C px 146 2.115702 7 H s
126 -1.939137 5 H s 27 -1.844016 1 C dyy
109 1.786169 4 C s 29 -1.765070 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.441374D+00
MO Center= -2.4D-02, -6.6D-01, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703488 2 C s 105 -1.850449 4 C s
6 -1.579907 1 C s 53 1.535823 2 C dxx
156 1.467430 8 H s 109 -1.449509 4 C s
35 1.267388 2 C s 24 -1.256204 1 C dxx
41 -1.178144 2 C py 146 1.111250 7 H s
Vector 142 Occ=0.000000D+00 E= 3.495032D+00
MO Center= -4.8D-01, -5.1D-01, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.422713 6 H s 101 2.250607 4 C s
41 1.945707 2 C py 39 1.821918 2 C s
119 1.719595 4 C dxx 43 1.478212 2 C s
126 -1.401163 5 H s 57 1.391289 2 C dyz
109 -1.368199 4 C s 40 -1.323036 2 C px
Vector 143 Occ=0.000000D+00 E= 3.521874D+00
MO Center= -8.7D-01, -5.1D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.985427 2 C s 43 -2.784072 2 C s
42 2.391366 2 C pz 105 -2.314775 4 C s
176 2.183511 10 H s 26 -1.670893 1 C dxz
10 -1.637622 1 C s 109 1.331618 4 C s
41 -1.271740 2 C py 40 -1.158747 2 C px
Vector 144 Occ=0.000000D+00 E= 3.528687D+00
MO Center= -8.3D-01, -3.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.917721 1 C s 39 -2.503899 2 C s
40 2.466656 2 C px 11 2.240712 1 C px
53 -1.462349 2 C dxx 42 1.414190 2 C pz
7 1.259448 1 C px 24 1.194421 1 C dxx
28 1.130825 1 C dyz 109 1.130235 4 C s
Vector 145 Occ=0.000000D+00 E= 3.566821D+00
MO Center= -6.1D-01, -5.4D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.738995 4 C s 109 -2.607417 4 C s
40 -2.007606 2 C px 41 1.776820 2 C py
176 -1.776259 10 H s 39 -1.686241 2 C s
107 1.677888 4 C py 10 -1.579465 1 C s
156 -1.540760 8 H s 14 1.434914 1 C s
Vector 146 Occ=0.000000D+00 E= 3.582177D+00
MO Center= -4.4D-01, -5.6D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.138695 2 C s 105 -2.282928 4 C s
109 1.778159 4 C s 41 -1.769189 2 C py
10 -1.466912 1 C s 55 1.442091 2 C dxz
9 1.341113 1 C pz 106 1.337996 4 C px
102 1.241242 4 C px 42 1.215747 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.638646D+00
MO Center= -9.3D-02, -5.4D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.534172 2 C dxy 105 2.271952 4 C s
55 -2.157731 2 C dxz 43 -1.978002 2 C s
107 1.753072 4 C py 39 -1.581359 2 C s
25 1.471010 1 C dxy 103 1.163352 4 C py
26 -1.139582 1 C dxz 48 -1.135346 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.662647D+00
MO Center= -4.4D-01, -4.1D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.330354 10 H s 6 3.059853 1 C s
43 2.764363 2 C s 166 -2.734171 9 H s
35 2.125084 2 C s 156 -2.039021 8 H s
146 -1.933015 7 H s 14 -1.880243 1 C s
27 1.870172 1 C dyy 29 1.827876 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.686303D+00
MO Center= -1.1D+00, -3.5D-01, -5.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.680867 8 H s 9 -2.879620 1 C pz
13 -2.356024 1 C pz 43 -2.300950 2 C s
166 -1.775804 9 H s 146 -1.728921 7 H s
28 1.683150 1 C dyz 57 -1.478805 2 C dyz
27 1.444069 1 C dyy 164 -1.369337 8 H pz
Vector 150 Occ=0.000000D+00 E= 3.710026D+00
MO Center= -7.4D-01, -4.4D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.870386 9 H s 146 -2.581118 7 H s
8 2.540174 1 C py 126 2.533856 5 H s
43 -2.451735 2 C s 12 1.784803 1 C py
25 -1.668470 1 C dxy 28 -1.634103 1 C dyz
109 1.630013 4 C s 55 -1.310957 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.747197D+00
MO Center= -3.0D-01, -5.9D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.086682 2 C s 14 -3.882185 1 C s
109 -3.551803 4 C s 101 2.909353 4 C s
176 -2.621290 10 H s 136 -2.429361 6 H s
119 2.345314 4 C dxx 58 2.140646 2 C dzz
126 -2.108945 5 H s 54 1.883397 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816666D+00
MO Center= -1.7D+00, -4.4D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.651047 7 H pz 160 -0.597325 8 H py
136 0.579821 6 H s 14 -0.571623 1 C s
119 -0.566699 4 C dxx 170 0.551095 9 H py
146 -0.536808 7 H s 173 -0.539348 9 H py
154 -0.531029 7 H pz 166 -0.527244 9 H s
Vector 153 Occ=0.000000D+00 E= 3.834092D+00
MO Center= -2.2D-01, -1.1D+00, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.202997 6 H s 102 -2.805511 4 C px
43 -2.564014 2 C s 146 -2.278177 7 H s
109 2.212079 4 C s 119 -2.135955 4 C dxx
120 2.081183 4 C dxy 123 -1.599731 4 C dyz
126 -1.579379 5 H s 39 1.471412 2 C s
Vector 154 Occ=0.000000D+00 E= 3.927494D+00
MO Center= -3.2D-01, -1.2D+00, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.418254 2 C s 39 1.227651 2 C s
14 -1.045067 1 C s 109 -0.871051 4 C s
25 -0.831911 1 C dxy 10 -0.742601 1 C s
102 -0.714002 4 C px 136 0.715005 6 H s
176 -0.668574 10 H s 8 0.628577 1 C py
Vector 155 Occ=0.000000D+00 E= 3.958636D+00
MO Center= 4.0D-01, -1.2D+00, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.436595 1 C s 43 -2.319956 2 C s
105 1.139837 4 C s 11 -0.919515 1 C px
15 0.801541 1 C px 44 0.674046 2 C px
40 -0.663707 2 C px 140 0.664421 6 H py
57 0.658363 2 C dyz 146 -0.657697 7 H s
Vector 156 Occ=0.000000D+00 E= 3.967682D+00
MO Center= 2.5D-01, -2.1D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.283867 2 C s 80 -1.194463 3 Cl s
14 -1.104332 1 C s 131 0.848889 5 H pz
39 0.756867 2 C s 134 -0.754880 5 H pz
109 -0.718320 4 C s 130 0.675190 5 H py
46 0.659419 2 C pz 108 0.604798 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.977863D+00
MO Center= 1.4D-02, -1.1D+00, -5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.828731 2 C s 109 -1.501610 4 C s
39 -1.462373 2 C s 14 1.433652 1 C s
80 -1.276658 3 Cl s 46 1.157962 2 C pz
110 1.080951 4 C px 11 -1.047214 1 C px
57 0.893905 2 C dyz 121 -0.841708 4 C dxz
Vector 158 Occ=0.000000D+00 E= 4.044710D+00
MO Center= -1.3D+00, -4.6D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.391958 2 C pz 39 -1.369854 2 C s
14 1.303135 1 C s 176 -1.192294 10 H s
105 1.159540 4 C s 64 1.069236 3 Cl s
35 1.049314 2 C s 136 -1.051683 6 H s
58 0.888093 2 C dzz 177 -0.827045 10 H s
Vector 159 Occ=0.000000D+00 E= 4.056092D+00
MO Center= -1.0D+00, -3.8D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.085693 1 C s 43 -1.646550 2 C s
39 -1.224407 2 C s 11 -1.133673 1 C px
146 -1.032660 7 H s 105 0.915058 4 C s
147 -0.884676 7 H s 6 0.849264 1 C s
106 -0.833578 4 C px 44 0.822698 2 C px
Vector 160 Occ=0.000000D+00 E= 4.096241D+00
MO Center= -2.3D-01, -6.5D-01, -6.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.965790 2 C s 105 -2.462556 4 C s
43 -1.841046 2 C s 14 1.674181 1 C s
41 -1.485010 2 C py 35 -1.124838 2 C s
107 -1.127388 4 C py 176 1.070292 10 H s
122 0.779724 4 C dyy 40 -0.766191 2 C px
Vector 161 Occ=0.000000D+00 E= 4.106153D+00
MO Center= -2.2D-01, -4.3D-01, -8.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.048040 4 C dxx 136 -1.039566 6 H s
43 1.017426 2 C s 41 0.950089 2 C py
107 -0.946924 4 C py 101 0.935014 4 C s
166 0.855458 9 H s 39 0.798197 2 C s
13 0.710927 1 C pz 40 0.685547 2 C px
Vector 162 Occ=0.000000D+00 E= 4.134246D+00
MO Center= -1.2D+00, -2.9D-02, -6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.221038 4 C s 42 -1.090031 2 C pz
41 1.004796 2 C py 28 0.726310 1 C dyz
39 -0.700224 2 C s 13 0.665291 1 C pz
176 -0.657132 10 H s 151 0.653662 7 H pz
154 -0.647909 7 H pz 179 -0.573118 10 H px
Vector 163 Occ=0.000000D+00 E= 4.142750D+00
MO Center= -7.0D-01, -2.3D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.455473 1 C s 40 1.314169 2 C px
43 1.315012 2 C s 41 -1.148548 2 C py
13 0.878999 1 C pz 39 -0.858800 2 C s
182 -0.722535 10 H px 12 0.693482 1 C py
14 -0.684608 1 C s 179 0.652487 10 H px
Vector 164 Occ=0.000000D+00 E= 4.194031D+00
MO Center= -6.9D-01, -9.6D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.741078 2 C s 10 -1.346504 1 C s
12 1.251545 1 C py 107 -1.204391 4 C py
105 -1.185869 4 C s 136 -0.946135 6 H s
106 0.918057 4 C px 40 -0.897870 2 C px
119 0.829301 4 C dxx 41 -0.819663 2 C py
Vector 165 Occ=0.000000D+00 E= 4.253085D+00
MO Center= -2.5D-01, -1.0D+00, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.886229 2 C s 105 -3.459327 4 C s
43 2.441759 2 C s 126 1.839909 5 H s
136 1.717831 6 H s 10 -1.457526 1 C s
103 1.389587 4 C py 121 1.258656 4 C dxz
11 -1.139292 1 C px 37 1.050294 2 C py
Vector 166 Occ=0.000000D+00 E= 4.307479D+00
MO Center= -1.5D+00, -6.1D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.791287 1 C s 14 1.966415 1 C s
64 -1.761025 3 Cl s 43 1.439728 2 C s
109 -1.404129 4 C s 136 1.367812 6 H s
156 -1.267871 8 H s 119 -1.225549 4 C dxx
11 1.135997 1 C px 40 -1.102126 2 C px
Vector 167 Occ=0.000000D+00 E= 4.525619D+00
MO Center= -2.4D-01, -8.5D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.939492 2 C s 14 3.250833 1 C s
80 -3.033618 3 Cl s 64 1.966582 3 Cl s
177 -1.289320 10 H s 63 1.172935 3 Cl s
109 -1.014079 4 C s 105 0.963179 4 C s
157 -0.939070 8 H s 44 0.906578 2 C px
Vector 168 Occ=0.000000D+00 E= 4.602444D+00
MO Center= 4.7D-01, 8.5D-01, 6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.213711 3 Cl s 63 6.817574 3 Cl s
90 -4.335515 3 Cl dxx 93 -4.298077 3 Cl dyy
95 -4.278799 3 Cl dzz 62 -3.693944 3 Cl s
109 3.486434 4 C s 43 -3.442635 2 C s
84 -3.210749 3 Cl dxx 87 -3.214652 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.810348D+00
MO Center= -2.1D-01, -9.4D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.603251 2 C px 7 1.385623 1 C px
103 -1.317186 4 C py 40 1.294899 2 C px
37 -1.031087 2 C py 64 -0.968675 3 Cl s
6 0.919048 1 C s 24 0.913847 1 C dxx
122 -0.888627 4 C dyy 44 -0.825700 2 C px
Vector 170 Occ=0.000000D+00 E= 4.917194D+00
MO Center= 4.3D-01, -1.6D+00, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.072275 2 C s 14 -1.088551 1 C s
102 -1.021548 4 C px 127 0.927672 5 H s
114 0.899552 4 C dxy 137 -0.860237 6 H s
110 0.834755 4 C px 103 -0.785693 4 C py
39 -0.780273 2 C s 136 0.779716 6 H s
Vector 171 Occ=0.000000D+00 E= 4.947067D+00
MO Center= 1.2D-01, -4.8D-01, -7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.051931 2 C s 14 -1.946566 1 C s
177 -1.162607 10 H s 109 -1.014614 4 C s
56 0.960895 2 C dyy 64 0.928125 3 Cl s
119 -0.920561 4 C dxx 101 -0.910589 4 C s
37 -0.905345 2 C py 80 -0.859161 3 Cl s
Vector 172 Occ=0.000000D+00 E= 5.024701D+00
MO Center= -1.7D+00, -6.4D-01, -6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.336142 1 C pz 166 1.270484 9 H s
43 -1.230480 2 C s 22 -1.160124 1 C dyz
80 0.910317 3 Cl s 55 0.872131 2 C dxz
126 -0.848669 5 H s 64 -0.838163 3 Cl s
8 0.811915 1 C py 20 -0.791637 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.045661D+00
MO Center= -1.6D+00, -3.0D-02, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.688220 2 C s 109 -2.431684 4 C s
8 1.375891 1 C py 146 -1.261423 7 H s
54 1.069285 2 C dxy 150 0.893169 7 H py
19 -0.829367 1 C dxy 39 -0.828706 2 C s
9 -0.798551 1 C pz 14 -0.783820 1 C s
Vector 174 Occ=0.000000D+00 E= 8.665980D+00
MO Center= 4.5D-01, -1.3D+00, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.361905 4 C s 105 5.192846 4 C s
39 4.408042 2 C s 43 -3.640232 2 C s
113 -2.904450 4 C dxx 116 -2.908744 4 C dyy
118 -2.895863 4 C dzz 35 2.498294 2 C s
14 2.233627 1 C s 119 -2.128831 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.781143D+00
MO Center= -5.8D-01, -4.2D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.126479 2 C s 6 4.500451 1 C s
35 4.171148 2 C s 10 3.640636 1 C s
105 -3.644094 4 C s 43 -3.043841 2 C s
47 -2.343609 2 C dxx 52 -2.311389 2 C dzz
50 -2.276441 2 C dyy 53 -2.237551 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.826532D+00
MO Center= -9.1D-01, -4.2D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.017516 1 C s 39 -5.957175 2 C s
6 4.752813 1 C s 35 -3.033057 2 C s
105 2.949999 4 C s 21 -2.514021 1 C dyy
23 -2.514850 1 C dzz 18 -2.446573 1 C dxx
27 -2.229408 1 C dyy 29 -2.233501 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441306D+01
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.043040 3 Cl s 63 4.802435 3 Cl s
61 -3.154079 3 Cl s 84 -2.580897 3 Cl dxx
87 -2.583009 3 Cl dyy 89 -2.582723 3 Cl dzz
90 -2.011516 3 Cl dxx 93 -1.999397 3 Cl dyy
95 -2.000763 3 Cl dzz 80 -1.492149 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613807D+01
MO Center= 5.1D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.587794 3 Cl pz 67 2.565757 3 Cl pz
69 -2.294068 3 Cl py 66 -2.274416 3 Cl py
73 -1.845138 3 Cl pz 72 1.633364 3 Cl py
43 1.543877 2 C s 109 -1.063028 4 C s
76 1.012926 3 Cl pz 75 -0.892770 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616377D+01
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.234885 3 Cl px 65 3.207902 3 Cl px
71 -2.307831 3 Cl px 74 1.266263 3 Cl px
69 -0.925484 3 Cl py 66 -0.917927 3 Cl py
70 -0.807974 3 Cl pz 67 -0.801393 3 Cl pz
72 0.662358 3 Cl py 77 -0.590202 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.725661D+01
MO Center= 5.0D-01, 9.3D-01, 6.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.494440 3 Cl py 69 2.489945 3 Cl py
67 2.216650 3 Cl pz 70 2.212479 3 Cl pz
39 1.937482 2 C s 72 -1.940953 3 Cl py
73 -1.727619 3 Cl pz 75 1.418282 3 Cl py
43 -1.283399 2 C s 65 1.265638 3 Cl px
Vector 181 Occ=0.000000D+00 E= 3.457673D+01
MO Center= 4.8D-01, -1.4D+00, -2.1D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.435674 4 C s 101 5.696876 4 C s
39 4.661918 2 C s 97 -4.113721 4 C s
43 -3.625722 2 C s 14 2.649301 1 C s
116 -2.491633 4 C dyy 118 -2.492709 4 C dzz
113 -2.457426 4 C dxx 96 2.339004 4 C s
Vector 182 Occ=0.000000D+00 E= 3.499453D+01
MO Center= -1.2D+00, -3.4D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.170861 1 C s 6 5.416563 1 C s
39 4.795803 2 C s 2 -4.039159 1 C s
105 -2.673800 4 C s 18 -2.474657 1 C dxx
24 -2.460213 1 C dxx 21 -2.439804 1 C dyy
23 -2.449159 1 C dzz 27 -2.355992 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535001D+01
MO Center= -2.8D-01, -4.5D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.246801 2 C s 10 -6.027472 1 C s
105 -4.526159 4 C s 35 3.895923 2 C s
31 -3.789245 2 C s 43 -3.044279 2 C s
58 -2.928877 2 C dzz 56 -2.824420 2 C dyy
53 -2.793845 2 C dxx 109 2.399083 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214145D+02
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978693 3 Cl s 61 -1.764408 3 Cl s
59 -1.555376 3 Cl s 64 1.158508 3 Cl s
63 1.090491 3 Cl s 62 0.778455 3 Cl s
84 -0.619506 3 Cl dxx 87 -0.619982 3 Cl dyy
89 -0.619875 3 Cl dzz 90 -0.456544 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026527D+02
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061573D+01
MO Center= -4.7D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566546 2 C s 31 0.453227 2 C s
39 0.072330 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056269D+01
MO Center= 5.6D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566425 4 C s 97 0.452737 4 C s
105 0.053283 4 C s 101 0.033931 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054705D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453569 1 C s
10 0.053779 1 C s 6 0.030744 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795546D+00
MO Center= 5.1D-01, 9.6D-01, 7.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615769 3 Cl s 61 0.498196 3 Cl s
60 -0.327476 3 Cl s 59 -0.121959 3 Cl s
64 0.025775 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518942D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.885047 3 Cl pz 66 0.741387 3 Cl py
65 0.447073 3 Cl px 70 0.239907 3 Cl pz
69 0.200975 3 Cl py 68 0.121187 3 Cl px
73 0.033076 3 Cl pz 72 0.028037 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513987D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.942252 3 Cl px 67 -0.740182 3 Cl pz
66 0.315455 3 Cl py 68 0.255312 3 Cl px
70 -0.200556 3 Cl pz 69 0.085477 3 Cl py
71 0.033982 3 Cl px 73 -0.026730 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513731D+00
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940564 3 Cl py 65 -0.668836 3 Cl px
67 -0.450576 3 Cl pz 69 0.254852 3 Cl py
68 -0.181222 3 Cl px 70 -0.122081 3 Cl pz
72 0.034247 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.596382D-01
MO Center= 6.1D-02, 1.5D-01, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.434658 3 Cl s 35 0.319654 2 C s
62 -0.254488 3 Cl s 6 0.158882 1 C s
64 0.145693 3 Cl s 61 -0.132656 3 Cl s
101 0.123846 4 C s 31 -0.110468 2 C s
80 0.095205 3 Cl s 30 -0.072089 2 C s
Vector 10 Occ=1.000000D+00 E=-8.481570D-01
MO Center= -2.7D-01, 1.4D-01, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.479111 3 Cl s 62 -0.280094 3 Cl s
6 -0.277071 1 C s 64 0.196787 3 Cl s
35 -0.176176 2 C s 61 -0.146061 3 Cl s
101 -0.121865 4 C s 2 0.098371 1 C s
80 0.085017 3 Cl s 10 -0.084213 1 C s
Vector 11 Occ=1.000000D+00 E=-7.732478D-01
MO Center= -3.3D-01, -8.2D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.322761 4 C s 6 0.294373 1 C s
105 -0.155880 4 C s 35 -0.127092 2 C s
97 0.118747 4 C s 63 0.115565 3 Cl s
10 0.113598 1 C s 2 -0.103808 1 C s
36 -0.097931 2 C px 37 0.078417 2 C py
Vector 12 Occ=1.000000D+00 E=-6.623392D-01
MO Center= -3.6D-04, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.303013 2 C s 101 -0.233600 4 C s
63 -0.145124 3 Cl s 6 -0.131351 1 C s
105 -0.118646 4 C s 176 0.115269 10 H s
126 -0.108955 5 H s 175 0.108284 10 H s
31 -0.094008 2 C s 125 -0.092135 5 H s
Vector 13 Occ=1.000000D+00 E=-5.539340D-01
MO Center= -1.2D-01, -6.5D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.197669 2 C s 102 0.162244 4 C px
136 0.162571 6 H s 38 -0.149467 2 C pz
98 0.118098 4 C px 9 -0.111350 1 C pz
135 0.111321 6 H s 146 0.108960 7 H s
42 -0.106987 2 C pz 7 -0.100751 1 C px
Vector 14 Occ=1.000000D+00 E=-5.184618D-01
MO Center= -7.6D-01, -2.7D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182886 1 C py 166 -0.169855 9 H s
37 0.148179 2 C py 64 -0.138052 3 Cl s
74 -0.129557 3 Cl px 4 0.125040 1 C py
165 -0.125569 9 H s 9 0.124445 1 C pz
76 -0.122066 3 Cl pz 12 0.113583 1 C py
Vector 15 Occ=1.000000D+00 E=-5.051969D-01
MO Center= -2.8D-01, -9.6D-01, -8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.184016 5 H s 103 -0.166933 4 C py
36 -0.154700 2 C px 156 -0.137106 8 H s
125 0.130359 5 H s 7 0.127976 1 C px
75 0.120405 3 Cl py 99 -0.118912 4 C py
9 -0.111755 1 C pz 38 -0.099512 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.452611D-01
MO Center= -2.0D-01, -6.6D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.189597 2 C px 102 0.179286 4 C px
7 0.177415 1 C px 136 0.162181 6 H s
40 -0.148997 2 C px 106 0.141454 4 C px
146 -0.134446 7 H s 98 0.127338 4 C px
32 -0.122111 2 C px 135 0.121379 6 H s
Vector 17 Occ=1.000000D+00 E=-4.435899D-01
MO Center= -8.0D-01, -3.2D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.166382 8 H s 43 0.156258 2 C s
76 -0.153398 3 Cl pz 9 0.148670 1 C pz
8 -0.143324 1 C py 37 0.132280 2 C py
146 -0.129220 7 H s 155 0.123876 8 H s
176 0.118077 10 H s 12 -0.117391 1 C py
Vector 18 Occ=1.000000D+00 E=-4.277658D-01
MO Center= -4.8D-01, 5.6D-03, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243164 3 Cl py 76 0.199031 3 Cl pz
166 -0.162024 9 H s 66 -0.155672 3 Cl py
38 -0.140022 2 C pz 9 0.137792 1 C pz
64 0.131800 3 Cl s 37 -0.130982 2 C py
67 -0.127642 3 Cl pz 8 0.124218 1 C py
Vector 19 Occ=1.000000D+00 E=-3.597682D-01
MO Center= 4.2D-01, 7.6D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.402485 3 Cl px 75 -0.297212 3 Cl py
77 0.280473 3 Cl px 65 -0.247081 3 Cl px
78 -0.211463 3 Cl py 76 0.188940 3 Cl pz
71 0.187662 3 Cl px 66 0.182017 3 Cl py
43 -0.169508 2 C s 109 0.139423 4 C s
Vector 20 Occ=1.000000D+00 E=-3.560652D-01
MO Center= 4.0D-01, 7.7D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.356349 3 Cl pz 74 0.328798 3 Cl px
79 -0.252784 3 Cl pz 77 0.229039 3 Cl px
67 0.218423 3 Cl pz 75 0.212403 3 Cl py
65 -0.201951 3 Cl px 73 -0.166161 3 Cl pz
71 0.153746 3 Cl px 176 -0.143928 10 H s
Vector 21 Occ=0.000000D+00 E=-5.588722D-02
MO Center= 4.4D-01, -1.4D+00, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.898618 2 C s 80 -0.791279 3 Cl s
109 -0.683038 4 C s 105 -0.586832 4 C s
46 0.466687 2 C pz 108 0.362692 4 C pz
39 0.335484 2 C s 110 0.292525 4 C px
112 0.258995 4 C pz 82 0.228148 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.071881D-03
MO Center= -8.9D-01, -7.5D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.288488 1 C s 43 -2.525388 2 C s
109 1.904392 4 C s 168 -1.290191 9 H s
178 -1.248035 10 H s 148 -1.024121 7 H s
44 0.926484 2 C px 158 -0.883338 8 H s
138 -0.831344 6 H s 128 -0.787564 5 H s
Vector 23 Occ=0.000000D+00 E= 1.661414D-02
MO Center= -4.9D-01, -8.8D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.162843 2 C s 14 -4.185318 1 C s
178 -3.309008 10 H s 128 1.770529 5 H s
158 1.535468 8 H s 46 -0.949836 2 C pz
45 0.733187 2 C py 168 0.732798 9 H s
109 -0.696876 4 C s 15 -0.629979 1 C px
Vector 24 Occ=0.000000D+00 E= 1.884541D-02
MO Center= 1.6D-01, -1.2D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.269260 1 C s 138 2.652910 6 H s
148 -2.233176 7 H s 43 -1.675059 2 C s
109 -1.513222 4 C s 128 1.208966 5 H s
110 -1.053342 4 C px 168 -0.711967 9 H s
16 0.692833 1 C py 158 -0.601278 8 H s
Vector 25 Occ=0.000000D+00 E= 3.346779D-02
MO Center= -1.8D+00, -8.2D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.790465 9 H s 158 -2.424029 8 H s
148 -2.118400 7 H s 43 1.631985 2 C s
80 -1.399894 3 Cl s 138 -1.164236 6 H s
17 0.913463 1 C pz 16 0.888553 1 C py
46 0.768847 2 C pz 128 0.595073 5 H s
Vector 26 Occ=0.000000D+00 E= 4.237108D-02
MO Center= -6.1D-02, -8.5D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.822813 2 C s 14 -4.415818 1 C s
109 -4.177448 4 C s 138 4.160414 6 H s
178 -3.409628 10 H s 128 -3.221127 5 H s
148 2.097813 7 H s 110 -1.780913 4 C px
111 -1.701216 4 C py 80 -1.613673 3 Cl s
Vector 27 Occ=0.000000D+00 E= 5.050564D-02
MO Center= -9.4D-01, -6.4D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.083429 4 C s 43 5.752155 2 C s
148 4.138800 7 H s 158 -4.142896 8 H s
128 4.008276 5 H s 110 2.946027 4 C px
138 -2.495388 6 H s 16 -1.851029 1 C py
44 -1.595657 2 C px 45 -1.591072 2 C py
Vector 28 Occ=0.000000D+00 E= 5.331218D-02
MO Center= 2.6D-01, 6.7D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.645376 1 C s 80 -3.350100 3 Cl s
43 -2.861481 2 C s 109 2.390420 4 C s
138 -2.318273 6 H s 46 2.013930 2 C pz
45 1.756460 2 C py 168 -1.735704 9 H s
128 1.626629 5 H s 15 1.439104 1 C px
Vector 29 Occ=0.000000D+00 E= 7.342830D-02
MO Center= 9.4D-02, -5.2D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.571268 2 C s 109 -11.825539 4 C s
14 -9.181026 1 C s 46 3.784620 2 C pz
178 3.597094 10 H s 15 -3.517713 1 C px
168 -3.198008 9 H s 44 -2.714206 2 C px
45 -2.677698 2 C py 110 2.670232 4 C px
Vector 30 Occ=0.000000D+00 E= 8.198543D-02
MO Center= -1.8D-01, -7.6D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.611903 2 C s 45 -4.392131 2 C py
109 -4.331192 4 C s 14 -3.255270 1 C s
80 3.126053 3 Cl s 158 2.801683 8 H s
111 -2.503020 4 C py 128 -1.930483 5 H s
16 1.671349 1 C py 17 -1.145850 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.148429D-02
MO Center= -1.3D-01, -4.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.639672 2 C s 14 -12.449167 1 C s
109 -8.948540 4 C s 44 -4.227084 2 C px
15 -4.151003 1 C px 80 -3.708127 3 Cl s
46 3.095804 2 C pz 178 3.049595 10 H s
110 2.749287 4 C px 148 -2.129231 7 H s
Vector 32 Occ=0.000000D+00 E= 1.093311D-01
MO Center= -4.7D-01, 8.1D-02, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.784251 2 C s 109 -10.967089 4 C s
45 -5.563527 2 C py 168 3.991237 9 H s
158 -3.062750 8 H s 17 2.938152 1 C pz
44 2.777840 2 C px 16 2.518865 1 C py
111 -2.466914 4 C py 138 -2.015792 6 H s
Vector 33 Occ=0.000000D+00 E= 1.118800D-01
MO Center= 3.1D-01, -2.2D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856571 2 C s 128 -4.149269 5 H s
14 -2.761174 1 C s 111 -2.704854 4 C py
109 2.437890 4 C s 148 -1.580280 7 H s
44 -1.546735 2 C px 112 1.392281 4 C pz
158 1.254565 8 H s 168 1.257309 9 H s
Vector 34 Occ=0.000000D+00 E= 1.145694D-01
MO Center= -7.2D-01, -8.8D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.088251 4 C s 14 -9.374843 1 C s
44 -7.422798 2 C px 15 -5.344907 1 C px
46 -4.978273 2 C pz 43 -4.662195 2 C s
111 3.980508 4 C py 45 3.864011 2 C py
80 3.786838 3 Cl s 158 -2.800593 8 H s
Vector 35 Occ=0.000000D+00 E= 1.275405D-01
MO Center= 1.8D-01, 6.5D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.906089 4 C s 14 -10.275468 1 C s
45 6.284851 2 C py 44 -3.372708 2 C px
16 -3.188417 1 C py 158 -2.970182 8 H s
15 -2.823311 1 C px 111 2.815644 4 C py
46 -2.800402 2 C pz 17 2.233833 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.318887D-01
MO Center= 3.2D-01, -1.4D-01, -8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.537502 1 C s 44 11.149793 2 C px
43 -8.830071 2 C s 128 -6.131943 5 H s
111 -5.836333 4 C py 15 4.375927 1 C px
109 -3.888576 4 C s 110 -3.805939 4 C px
112 2.493303 4 C pz 148 -1.907597 7 H s
Vector 37 Occ=0.000000D+00 E= 1.356504D-01
MO Center= -1.3D-01, 3.6D-02, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.789510 2 C s 80 -11.065459 3 Cl s
46 6.924822 2 C pz 109 -6.333800 4 C s
14 -5.376538 1 C s 17 -3.581712 1 C pz
15 -3.493731 1 C px 45 2.625825 2 C py
83 2.561253 3 Cl pz 82 2.500977 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.391857D-01
MO Center= -8.2D-01, -9.6D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.708185 1 C s 43 -10.304577 2 C s
44 6.099532 2 C px 109 -3.665437 4 C s
46 -3.419705 2 C pz 168 -3.184918 9 H s
45 -2.915473 2 C py 80 2.906833 3 Cl s
15 2.618968 1 C px 112 2.538103 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.470786D-01
MO Center= 1.4D-01, -9.6D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.018706 2 C s 46 -6.590953 2 C pz
109 -5.698307 4 C s 178 -5.632579 10 H s
14 -3.760088 1 C s 138 3.574535 6 H s
17 3.379144 1 C pz 128 3.357098 5 H s
158 -2.604149 8 H s 80 2.307270 3 Cl s
Vector 40 Occ=0.000000D+00 E= 1.499022D-01
MO Center= 1.7D-01, -7.0D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.090127 10 H s 138 5.053443 6 H s
110 -4.617984 4 C px 15 -3.870800 1 C px
43 -3.860853 2 C s 158 -3.513419 8 H s
44 -3.380176 2 C px 148 -3.184176 7 H s
46 2.439058 2 C pz 109 1.793283 4 C s
Vector 41 Occ=0.000000D+00 E= 1.581502D-01
MO Center= -1.4D-01, -3.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.313098 1 C s 109 -12.747605 4 C s
110 7.017358 4 C px 138 -5.723352 6 H s
148 5.647571 7 H s 16 -4.894752 1 C py
15 4.832878 1 C px 111 -4.025773 4 C py
158 -3.967664 8 H s 43 3.373963 2 C s
Vector 42 Occ=0.000000D+00 E= 1.641955D-01
MO Center= -2.1D-01, -6.4D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.200863 2 C s 109 -17.072632 4 C s
14 -14.246437 1 C s 138 7.758735 6 H s
128 -7.176474 5 H s 111 -5.894577 4 C py
110 -5.602893 4 C px 178 -4.763441 10 H s
44 4.605523 2 C px 112 4.338066 4 C pz
Vector 43 Occ=0.000000D+00 E= 1.850686D-01
MO Center= -8.6D-01, -7.7D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.177118 2 C s 109 -27.682497 4 C s
14 -19.547998 1 C s 110 7.872560 4 C px
44 -6.692580 2 C px 46 6.699224 2 C pz
45 -6.524759 2 C py 148 5.336942 7 H s
128 4.533812 5 H s 111 -4.369847 4 C py
Vector 44 Occ=0.000000D+00 E= 1.908594D-01
MO Center= -1.1D+00, -6.4D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.712213 2 C s 14 -17.435268 1 C s
80 -12.010092 3 Cl s 168 7.525073 9 H s
44 -4.743828 2 C px 16 3.754915 1 C py
105 -3.628613 4 C s 17 3.367337 1 C pz
15 -3.189103 1 C px 46 2.837108 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.158838D-01
MO Center= -8.7D-01, -3.9D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.042694 4 C s 43 -7.524209 2 C s
45 5.522856 2 C py 178 -4.226332 10 H s
46 -4.161642 2 C pz 111 3.116932 4 C py
14 2.606302 1 C s 147 -2.526755 7 H s
177 -2.071472 10 H s 158 -2.022848 8 H s
Vector 46 Occ=0.000000D+00 E= 2.303303D-01
MO Center= -6.1D-01, -9.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.226600 1 C s 43 -20.765628 2 C s
44 10.073595 2 C px 109 8.724814 4 C s
15 6.047279 1 C px 80 -5.151580 3 Cl s
127 -3.543162 5 H s 110 -3.323625 4 C px
105 2.569167 4 C s 45 2.507282 2 C py
Vector 47 Occ=0.000000D+00 E= 2.390861D-01
MO Center= -4.7D-01, 3.7D-02, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.592632 3 Cl s 109 -15.523919 4 C s
45 -8.904095 2 C py 46 -4.370317 2 C pz
83 -3.648353 3 Cl pz 64 -3.502083 3 Cl s
82 -3.444315 3 Cl py 167 -3.358975 9 H s
111 -3.183215 4 C py 43 -2.658080 2 C s
Vector 48 Occ=0.000000D+00 E= 2.495519D-01
MO Center= -1.1D-02, -6.8D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.247790 2 C s 80 -9.471926 3 Cl s
109 -8.283508 4 C s 110 5.333795 4 C px
46 4.097014 2 C pz 137 -3.983678 6 H s
138 -3.610812 6 H s 105 3.555074 4 C s
111 -2.908602 4 C py 147 2.764810 7 H s
Vector 49 Occ=0.000000D+00 E= 2.788024D-01
MO Center= 3.5D-01, -8.2D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.492169 2 C s 14 -15.525957 1 C s
109 -8.925347 4 C s 80 -6.535146 3 Cl s
177 -4.991042 10 H s 110 -4.640542 4 C px
15 -3.710217 1 C px 178 -3.500386 10 H s
137 3.302856 6 H s 111 -3.273647 4 C py
Vector 50 Occ=0.000000D+00 E= 3.058801D-01
MO Center= -2.2D-01, -6.5D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.012550 4 C s 43 -9.682149 2 C s
14 -5.212833 1 C s 45 4.519710 2 C py
110 -4.413385 4 C px 44 -4.066732 2 C px
111 4.085304 4 C py 15 -3.515613 1 C px
40 3.294842 2 C px 10 3.069915 1 C s
Vector 51 Occ=0.000000D+00 E= 3.069130D-01
MO Center= -6.8D-01, -3.7D-01, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.142699 1 C s 43 -18.378681 2 C s
39 -9.874558 2 C s 10 8.836721 1 C s
105 5.502570 4 C s 178 4.390757 10 H s
46 4.037356 2 C pz 157 -3.904984 8 H s
147 -3.806892 7 H s 109 3.521960 4 C s
Vector 52 Occ=0.000000D+00 E= 3.365411D-01
MO Center= -7.3D-01, -3.7D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.143340 2 C s 109 -22.919319 4 C s
80 -18.058771 3 Cl s 14 7.618378 1 C s
46 6.453392 2 C pz 177 -5.872947 10 H s
157 -5.802008 8 H s 111 -5.016864 4 C py
167 -3.782138 9 H s 39 3.671913 2 C s
Vector 53 Occ=0.000000D+00 E= 4.166609D-01
MO Center= -6.1D-01, -4.1D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.961291 1 C s 105 -6.800510 4 C s
14 5.616880 1 C s 43 -3.608423 2 C s
44 2.566302 2 C px 6 -2.464538 1 C s
167 -2.377258 9 H s 101 2.335579 4 C s
39 2.168110 2 C s 157 -1.957432 8 H s
Vector 54 Occ=0.000000D+00 E= 4.230206D-01
MO Center= 1.9D-01, 1.4D-01, 6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.268321 2 C s 105 -7.116740 4 C s
14 -6.166292 1 C s 109 -4.323240 4 C s
10 -3.682350 1 C s 80 -3.172282 3 Cl s
101 2.640535 4 C s 45 -2.320698 2 C py
44 -2.052197 2 C px 39 -1.841163 2 C s
Vector 55 Occ=0.000000D+00 E= 4.388779D-01
MO Center= -5.0D-01, 2.8D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.390026 2 C s 46 4.212532 2 C pz
105 -4.075967 4 C s 109 -3.902408 4 C s
10 -3.565711 1 C s 39 3.432615 2 C s
110 3.320589 4 C px 44 -3.294334 2 C px
64 -3.268432 3 Cl s 80 -3.059920 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.517483D-01
MO Center= -3.0D-01, -6.6D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.092398 4 C s 43 -6.163730 2 C s
10 5.310278 1 C s 14 5.156066 1 C s
45 3.665556 2 C py 147 -3.350177 7 H s
111 3.223399 4 C py 138 -2.699870 6 H s
137 -2.607556 6 H s 128 2.495556 5 H s
Vector 57 Occ=0.000000D+00 E= 4.596302D-01
MO Center= 3.0D-01, -1.3D-01, 3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.232246 4 C s 43 -11.447972 2 C s
39 5.228253 2 C s 105 -4.557599 4 C s
128 -3.221853 5 H s 110 -3.055237 4 C px
64 -2.602434 3 Cl s 45 2.470461 2 C py
17 -1.927120 1 C pz 127 -1.877254 5 H s
Vector 58 Occ=0.000000D+00 E= 4.785450D-01
MO Center= -1.4D-01, -7.3D-02, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.396042 4 C s 43 5.957331 2 C s
39 4.000573 2 C s 10 -3.220880 1 C s
17 2.388822 1 C pz 64 -2.082770 3 Cl s
158 -2.016922 8 H s 101 1.949295 4 C s
46 -1.815817 2 C pz 42 1.790790 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.936363D-01
MO Center= -1.2D-01, 7.2D-01, 5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.146892 4 C s 10 6.127365 1 C s
39 -4.017969 2 C s 14 -3.666782 1 C s
43 -3.636645 2 C s 44 -2.918375 2 C px
80 2.411123 3 Cl s 45 1.721700 2 C py
6 -1.706172 1 C s 78 -1.713500 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.025663D-01
MO Center= 4.6D-01, 2.5D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.129839 1 C s 109 4.042098 4 C s
105 -2.834709 4 C s 138 -2.421210 6 H s
77 -2.022197 3 Cl px 14 -1.899508 1 C s
110 1.835152 4 C px 148 1.681218 7 H s
137 -1.660917 6 H s 40 1.586692 2 C px
Vector 61 Occ=0.000000D+00 E= 5.086981D-01
MO Center= -2.6D-01, -9.8D-02, 2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.882567 2 C s 39 -11.624050 2 C s
14 -9.985193 1 C s 10 9.149827 1 C s
46 7.259646 2 C pz 109 -7.211478 4 C s
80 -5.646390 3 Cl s 44 -3.777948 2 C px
35 3.343396 2 C s 178 3.250034 10 H s
Vector 62 Occ=0.000000D+00 E= 5.290450D-01
MO Center= 1.7D-02, 1.0D-02, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.502255 2 C s 14 12.290470 1 C s
80 4.999900 3 Cl s 10 -3.314667 1 C s
44 2.932781 2 C px 168 -2.465681 9 H s
138 -2.383796 6 H s 15 2.266773 1 C px
40 -2.234840 2 C px 64 -2.119213 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.344329D-01
MO Center= 2.1D-01, -4.7D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.429109 2 C s 39 -7.094749 2 C s
178 -2.200547 10 H s 44 2.118463 2 C px
128 -2.031104 5 H s 111 -1.967823 4 C py
109 -1.914451 4 C s 107 1.883370 4 C py
35 1.829247 2 C s 110 -1.596456 4 C px
Vector 64 Occ=0.000000D+00 E= 5.452384D-01
MO Center= 3.7D-01, -9.6D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.649676 4 C s 109 -7.390645 4 C s
39 -4.159707 2 C s 80 3.156637 3 Cl s
14 3.014234 1 C s 64 -2.864977 3 Cl s
45 -2.748370 2 C py 101 -2.752942 4 C s
138 1.865903 6 H s 122 -1.644498 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.546368D-01
MO Center= -4.1D-01, -3.2D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.844990 2 C s 10 -6.147777 1 C s
43 3.972237 2 C s 177 -3.094316 10 H s
14 2.788170 1 C s 80 -2.522626 3 Cl s
35 -2.437482 2 C s 158 -2.230361 8 H s
12 2.127465 1 C py 16 -1.970788 1 C py
Vector 66 Occ=0.000000D+00 E= 5.743387D-01
MO Center= -3.5D-01, -7.6D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.841324 2 C s 105 -6.376912 4 C s
43 -5.282033 2 C s 80 3.836075 3 Cl s
35 -2.944550 2 C s 110 -2.813640 4 C px
10 -2.749276 1 C s 64 -2.651808 3 Cl s
177 -2.630377 10 H s 109 2.133666 4 C s
Vector 67 Occ=0.000000D+00 E= 5.803201D-01
MO Center= -9.5D-01, -8.2D-01, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.978675 1 C s 10 9.117684 1 C s
43 -8.641009 2 C s 105 4.908391 4 C s
167 -3.964762 9 H s 44 3.545750 2 C px
80 -3.514464 3 Cl s 15 3.039075 1 C px
6 -2.923769 1 C s 109 2.830589 4 C s
Vector 68 Occ=0.000000D+00 E= 5.920634D-01
MO Center= -1.2D+00, -3.3D-02, -6.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.933546 1 C s 147 -3.677586 7 H s
11 -2.703274 1 C px 12 2.284823 1 C py
44 2.291465 2 C px 40 -2.158352 2 C px
137 2.150847 6 H s 6 -1.996447 1 C s
110 -1.904421 4 C px 148 1.904632 7 H s
Vector 69 Occ=0.000000D+00 E= 5.993338D-01
MO Center= 1.8D-01, -8.1D-01, 6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.869139 2 C s 80 -4.890329 3 Cl s
14 -3.069455 1 C s 177 -2.613769 10 H s
39 2.574277 2 C s 105 -2.536894 4 C s
41 2.444093 2 C py 109 -2.447838 4 C s
16 1.611418 1 C py 148 -1.546584 7 H s
Vector 70 Occ=0.000000D+00 E= 6.113286D-01
MO Center= -1.2D+00, -4.9D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.289611 2 C s 80 -4.213183 3 Cl s
105 -4.030903 4 C s 157 -3.463187 8 H s
14 2.983818 1 C s 11 -2.595951 1 C px
13 2.572427 1 C pz 158 2.559723 8 H s
35 -2.401447 2 C s 15 2.186765 1 C px
Vector 71 Occ=0.000000D+00 E= 6.181656D-01
MO Center= -3.8D-01, -4.4D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.418039 2 C s 109 -6.682165 4 C s
14 -5.772264 1 C s 105 -4.039481 4 C s
110 2.565120 4 C px 44 -2.523065 2 C px
64 -2.378566 3 Cl s 80 2.357555 3 Cl s
167 -2.033995 9 H s 147 1.951490 7 H s
Vector 72 Occ=0.000000D+00 E= 6.264474D-01
MO Center= 2.5D-01, -6.7D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.490709 4 C s 43 -5.118973 2 C s
14 -4.720609 1 C s 137 3.373329 6 H s
106 -2.611757 4 C px 40 2.539514 2 C px
39 -2.493527 2 C s 44 -2.334408 2 C px
64 2.336482 3 Cl s 11 1.971202 1 C px
Vector 73 Occ=0.000000D+00 E= 6.312889D-01
MO Center= -1.2D-01, -3.8D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.153820 2 C s 14 -12.828773 1 C s
39 12.799245 2 C s 10 -10.078897 1 C s
109 -9.239715 4 C s 177 -4.897732 10 H s
64 -4.786000 3 Cl s 105 -2.862131 4 C s
11 -2.692404 1 C px 35 -2.676241 2 C s
Vector 74 Occ=0.000000D+00 E= 6.684037D-01
MO Center= -3.4D-01, -5.0D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.893466 4 C s 10 8.747898 1 C s
43 8.219337 2 C s 64 -7.431981 3 Cl s
14 7.322881 1 C s 157 -3.874061 8 H s
167 -3.269923 9 H s 177 -2.767343 10 H s
40 2.679801 2 C px 63 2.628711 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.750612D-01
MO Center= 3.0D-01, -7.7D-01, 7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.060061 2 C s 14 -9.431393 1 C s
109 -9.257002 4 C s 10 5.625331 1 C s
80 -4.877771 3 Cl s 44 -4.445481 2 C px
64 -4.178922 3 Cl s 105 -3.946487 4 C s
110 3.426595 4 C px 46 3.026494 2 C pz
Vector 76 Occ=0.000000D+00 E= 6.887156D-01
MO Center= 1.4D-01, -7.8D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.462226 4 C s 105 -9.516225 4 C s
39 9.373736 2 C s 80 -6.269439 3 Cl s
45 4.823079 2 C py 107 -4.758082 4 C py
41 -4.361410 2 C py 10 3.581822 1 C s
110 -3.138692 4 C px 40 3.063446 2 C px
Vector 77 Occ=0.000000D+00 E= 7.340915D-01
MO Center= -5.6D-01, -1.6D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.084547 2 C s 80 -11.661585 3 Cl s
14 10.892122 1 C s 109 -7.518827 4 C s
64 4.556476 3 Cl s 46 4.369931 2 C pz
157 -4.101107 8 H s 44 2.837300 2 C px
147 -2.799872 7 H s 39 -2.736279 2 C s
Vector 78 Occ=0.000000D+00 E= 7.398809D-01
MO Center= -4.3D-01, -4.8D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.956292 2 C s 39 -18.859488 2 C s
14 -12.559716 1 C s 109 -10.839745 4 C s
10 8.634864 1 C s 105 5.587216 4 C s
35 5.184382 2 C s 58 3.159296 2 C dzz
40 3.005807 2 C px 15 -2.727696 1 C px
Vector 79 Occ=0.000000D+00 E= 7.972666D-01
MO Center= -1.1D-01, -7.4D-02, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.496930 2 C s 39 -9.273165 2 C s
14 -8.862201 1 C s 10 4.203695 1 C s
80 -2.894443 3 Cl s 105 2.677810 4 C s
35 2.560633 2 C s 64 2.180298 3 Cl s
110 -2.048016 4 C px 109 -1.932163 4 C s
Vector 80 Occ=0.000000D+00 E= 8.025307D-01
MO Center= -2.7D-01, -5.0D-01, -5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.156955 2 C s 109 -3.945474 4 C s
106 2.626267 4 C px 40 -2.530403 2 C px
105 2.458712 4 C s 12 -2.401481 1 C py
136 -1.941964 6 H s 39 -1.687148 2 C s
107 1.465866 4 C py 41 1.420176 2 C py
Vector 81 Occ=0.000000D+00 E= 8.617929D-01
MO Center= -4.1D-01, -5.0D-01, 9.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.478975 1 C s 14 -4.220897 1 C s
43 3.941543 2 C s 39 -3.537808 2 C s
105 -2.611641 4 C s 6 -1.779875 1 C s
11 1.310073 1 C px 101 1.144701 4 C s
15 -1.061825 1 C px 110 -1.062487 4 C px
Vector 82 Occ=0.000000D+00 E= 8.794730D-01
MO Center= 2.1D-01, 2.4D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.870980 3 Cl s 39 -6.177783 2 C s
43 6.039803 2 C s 80 -4.077692 3 Cl s
63 -2.926650 3 Cl s 105 -2.596923 4 C s
10 2.197371 1 C s 90 -1.845355 3 Cl dxx
35 1.529049 2 C s 93 -1.472674 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.080363D-01
MO Center= -2.8D-01, -8.6D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139519 2 C s 40 -1.922838 2 C px
10 -1.876690 1 C s 43 1.835284 2 C s
106 1.766234 4 C px 109 -1.650658 4 C s
14 1.575253 1 C s 44 1.550796 2 C px
136 -1.426506 6 H s 64 -1.200665 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.484941D-01
MO Center= -5.1D-01, -9.4D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.856441 2 C s 10 5.400418 1 C s
109 4.212666 4 C s 39 -3.287717 2 C s
40 2.489446 2 C px 106 -1.610873 4 C px
11 1.557089 1 C px 80 1.411046 3 Cl s
6 -1.300246 1 C s 136 1.209952 6 H s
Vector 85 Occ=0.000000D+00 E= 9.875598D-01
MO Center= 1.8D-01, -1.2D+00, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239286 2 C s 105 3.755104 4 C s
109 -3.715212 4 C s 39 -3.684640 2 C s
64 2.416887 3 Cl s 10 -2.072435 1 C s
42 -1.510744 2 C pz 40 -1.354970 2 C px
106 -1.249427 4 C px 35 1.195014 2 C s
Vector 86 Occ=0.000000D+00 E= 1.010972D+00
MO Center= -4.1D-01, -4.4D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.750664 2 C pz 39 4.564522 2 C s
105 -3.957075 4 C s 41 -3.267544 2 C py
40 -2.709848 2 C px 176 2.586781 10 H s
43 -2.509593 2 C s 106 2.373755 4 C px
177 2.205211 10 H s 13 -1.626838 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.032158D+00
MO Center= -2.1D-01, -9.1D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.268281 3 Cl s 10 4.243294 1 C s
39 -3.170329 2 C s 43 2.927086 2 C s
105 2.408229 4 C s 41 2.066058 2 C py
107 1.812457 4 C py 14 -1.784538 1 C s
6 -1.643453 1 C s 63 1.515429 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.062897D+00
MO Center= -2.1D-01, -5.1D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.321796 2 C s 64 -6.051027 3 Cl s
43 -3.209993 2 C s 14 2.600214 1 C s
35 -2.100278 2 C s 63 1.944928 3 Cl s
109 1.780969 4 C s 46 -1.705918 2 C pz
105 -1.553571 4 C s 42 1.491599 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.089556D+00
MO Center= -6.4D-01, -4.5D-01, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.650942 2 C s 105 -4.719642 4 C s
14 -2.837667 1 C s 109 -2.277442 4 C s
107 -1.613279 4 C py 39 1.554866 2 C s
46 1.460305 2 C pz 12 -1.439232 1 C py
80 -1.433620 3 Cl s 101 1.363861 4 C s
Vector 90 Occ=0.000000D+00 E= 1.102846D+00
MO Center= -3.7D-01, -8.6D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.887172 4 C s 39 2.378462 2 C s
41 -2.211297 2 C py 64 -2.180775 3 Cl s
40 2.082384 2 C px 105 -1.817781 4 C s
12 1.800391 1 C py 43 -1.771218 2 C s
10 1.576095 1 C s 146 -1.542756 7 H s
Vector 91 Occ=0.000000D+00 E= 1.155176D+00
MO Center= -8.7D-01, -4.3D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.048548 1 C pz 42 -3.879706 2 C pz
10 2.658399 1 C s 41 -1.652772 2 C py
166 1.485031 9 H s 12 1.415341 1 C py
17 -1.400772 1 C pz 105 1.398077 4 C s
123 1.364291 4 C dyz 176 -1.354313 10 H s
Vector 92 Occ=0.000000D+00 E= 1.185983D+00
MO Center= -9.6D-01, -3.4D-01, -2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.317938 2 C s 39 7.683299 2 C s
10 -5.643229 1 C s 14 -5.649668 1 C s
105 -4.505200 4 C s 64 -4.130112 3 Cl s
109 -3.337949 4 C s 27 2.618711 1 C dyy
6 2.594657 1 C s 44 -2.559917 2 C px
Vector 93 Occ=0.000000D+00 E= 1.199819D+00
MO Center= -1.9D-01, -6.4D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.938994 2 C s 41 4.289082 2 C py
101 3.694251 4 C s 105 -3.495989 4 C s
109 -2.782378 4 C s 119 2.677754 4 C dxx
39 -2.530189 2 C s 12 -2.393769 1 C py
122 2.333035 4 C dyy 124 2.005377 4 C dzz
Vector 94 Occ=0.000000D+00 E= 1.221133D+00
MO Center= -3.9D-01, -8.5D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.466897 1 C s 64 3.380577 3 Cl s
43 -2.203582 2 C s 14 -2.134189 1 C s
39 -1.959666 2 C s 41 -1.955182 2 C py
109 1.804637 4 C s 6 -1.651064 1 C s
156 1.621760 8 H s 29 -1.600462 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.236939D+00
MO Center= -4.9D-01, -7.2D-01, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.444064 4 C s 43 -4.569781 2 C s
101 -3.774654 4 C s 10 -2.991987 1 C s
119 -2.790811 4 C dxx 124 -2.570550 4 C dzz
46 -2.407862 2 C pz 122 -1.738096 4 C dyy
6 1.668290 1 C s 107 1.584032 4 C py
Vector 96 Occ=0.000000D+00 E= 1.274553D+00
MO Center= -3.7D-01, -9.1D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.793895 2 C s 39 9.351056 2 C s
105 -9.081598 4 C s 14 -5.113741 1 C s
10 -4.763247 1 C s 107 -4.148285 4 C py
178 -2.200191 10 H s 41 -2.179851 2 C py
106 2.166920 4 C px 11 -2.063701 1 C px
Vector 97 Occ=0.000000D+00 E= 1.288341D+00
MO Center= -5.4D-01, -7.7D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.794067 1 C s 105 -5.667616 4 C s
109 5.316369 4 C s 11 3.387721 1 C px
39 3.389494 2 C s 43 -3.302686 2 C s
6 -2.961779 1 C s 29 -2.935554 1 C dzz
40 2.774461 2 C px 35 -2.283565 2 C s
Vector 98 Occ=0.000000D+00 E= 1.317186D+00
MO Center= -9.8D-02, -7.9D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.197449 2 C s 40 -4.095357 2 C px
10 -4.063627 1 C s 109 -3.651276 4 C s
11 -2.705287 1 C px 127 1.837600 5 H s
24 -1.795550 1 C dxx 14 -1.726570 1 C s
53 1.648521 2 C dxx 110 1.656732 4 C px
Vector 99 Occ=0.000000D+00 E= 1.336585D+00
MO Center= -9.2D-01, -4.3D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.324753 4 C s 41 3.301239 2 C py
109 -3.043518 4 C s 64 -2.773806 3 Cl s
10 -2.396570 1 C s 107 2.116851 4 C py
40 -1.818140 2 C px 80 1.823362 3 Cl s
44 1.757080 2 C px 28 1.709124 1 C dyz
Vector 100 Occ=0.000000D+00 E= 1.346695D+00
MO Center= -6.2D-01, -5.9D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.779826 2 C s 39 -6.796198 2 C s
109 -4.966172 4 C s 14 -4.175701 1 C s
40 2.816295 2 C px 58 2.805280 2 C dzz
35 2.671488 2 C s 44 -2.167888 2 C px
6 1.725893 1 C s 105 1.564870 4 C s
Vector 101 Occ=0.000000D+00 E= 1.383920D+00
MO Center= -9.6D-01, -3.5D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.014408 1 C s 39 -2.991859 2 C s
10 -2.688500 1 C s 119 2.577829 4 C dxx
136 -2.413016 6 H s 101 2.039436 4 C s
40 -1.843684 2 C px 27 1.758316 1 C dyy
24 1.746649 1 C dxx 11 1.725979 1 C px
Vector 102 Occ=0.000000D+00 E= 1.398686D+00
MO Center= -2.4D-01, -5.1D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.588983 2 C s 10 1.821422 1 C s
6 -1.707510 1 C s 24 -1.678547 1 C dxx
25 1.454449 1 C dxy 57 -1.441632 2 C dyz
53 1.297129 2 C dxx 80 -1.296555 3 Cl s
146 1.284837 7 H s 58 -1.261021 2 C dzz
Vector 103 Occ=0.000000D+00 E= 1.423017D+00
MO Center= -6.1D-01, -5.5D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.705193 2 C s 10 -4.866329 1 C s
6 3.307971 1 C s 146 -3.185984 7 H s
80 -3.032004 3 Cl s 27 2.913008 1 C dyy
101 2.370389 4 C s 119 2.372267 4 C dxx
177 -2.273632 10 H s 39 -2.068824 2 C s
Vector 104 Occ=0.000000D+00 E= 1.455040D+00
MO Center= -8.9D-02, -9.1D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.452284 2 C s 39 -3.743567 2 C s
40 3.737632 2 C px 6 3.596555 1 C s
29 3.199875 1 C dzz 24 3.130737 1 C dxx
10 -2.579824 1 C s 44 -2.491821 2 C px
56 2.371905 2 C dyy 14 -2.298266 1 C s
Vector 105 Occ=0.000000D+00 E= 1.481028D+00
MO Center= -7.0D-01, -1.7D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.700915 2 C s 109 -6.654834 4 C s
39 5.979951 2 C s 14 -3.887490 1 C s
177 -3.642226 10 H s 80 -3.538104 3 Cl s
10 -3.016253 1 C s 28 -2.304874 1 C dyz
156 -1.688971 8 H s 166 1.629240 9 H s
Vector 106 Occ=0.000000D+00 E= 1.498210D+00
MO Center= -4.0D-01, -8.6D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.208586 2 C s 43 -7.049669 2 C s
109 4.691895 4 C s 12 2.625060 1 C py
35 -2.454190 2 C s 105 -2.157665 4 C s
146 -2.162351 7 H s 56 -2.023328 2 C dyy
126 1.949576 5 H s 53 -1.880035 2 C dxx
Vector 107 Occ=0.000000D+00 E= 1.504196D+00
MO Center= -8.4D-01, -7.6D-01, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.561714 2 C s 109 -5.346491 4 C s
105 4.024035 4 C s 10 3.923211 1 C s
156 3.838510 8 H s 176 -3.193547 10 H s
35 3.069613 2 C s 13 -2.645584 1 C pz
122 -2.608873 4 C dyy 42 -2.550022 2 C pz
Vector 108 Occ=0.000000D+00 E= 1.514754D+00
MO Center= -1.9D-01, -6.0D-01, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.562454 1 C s 39 -7.912995 2 C s
14 -5.575576 1 C s 6 -4.703887 1 C s
29 -3.856176 1 C dzz 43 3.470919 2 C s
27 -3.342672 1 C dyy 166 3.269639 9 H s
35 3.059817 2 C s 56 2.746855 2 C dyy
Vector 109 Occ=0.000000D+00 E= 1.536143D+00
MO Center= -6.2D-03, -1.4D+00, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.775666 2 C s 39 -6.669438 2 C s
10 5.788785 1 C s 105 3.111087 4 C s
35 3.056693 2 C s 6 -3.003954 1 C s
80 -2.894643 3 Cl s 58 2.791045 2 C dzz
126 -2.586973 5 H s 56 2.519441 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585791D+00
MO Center= -3.8D-01, -6.0D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.630276 4 C s 39 -7.448973 2 C s
109 -6.847561 4 C s 10 6.473780 1 C s
14 5.048423 1 C s 43 4.403383 2 C s
122 -2.910797 4 C dyy 157 -2.818784 8 H s
53 2.795253 2 C dxx 124 -2.758712 4 C dzz
Vector 111 Occ=0.000000D+00 E= 1.596922D+00
MO Center= -5.4D-01, -6.5D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.233230 2 C s 10 -6.515029 1 C s
43 -5.563679 2 C s 56 -3.192398 2 C dyy
109 2.968988 4 C s 35 -2.856400 2 C s
58 -2.715504 2 C dzz 53 -2.347523 2 C dxx
167 1.969805 9 H s 64 1.864392 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.620636D+00
MO Center= -8.4D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.540149 2 C s 105 -6.614825 4 C s
39 4.896773 2 C s 10 4.613613 1 C s
80 -2.681666 3 Cl s 176 -2.694622 10 H s
55 -2.616189 2 C dxz 177 -2.581950 10 H s
109 -2.504503 4 C s 157 -2.463568 8 H s
Vector 113 Occ=0.000000D+00 E= 1.636386D+00
MO Center= -8.4D-01, -3.9D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.919614 2 C s 43 -11.277133 2 C s
14 10.324956 1 C s 35 -5.910785 2 C s
58 -4.877601 2 C dzz 176 4.709061 10 H s
105 -4.658952 4 C s 109 3.865174 4 C s
56 -3.590645 2 C dyy 53 -3.344350 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.728950D+00
MO Center= -4.7D-01, -8.8D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.665379 1 C s 136 -4.681632 6 H s
6 -4.627642 1 C s 64 4.452623 3 Cl s
27 -4.034029 1 C dyy 109 4.053849 4 C s
119 4.002934 4 C dxx 39 -3.856793 2 C s
146 3.300801 7 H s 43 -2.855269 2 C s
Vector 115 Occ=0.000000D+00 E= 1.770568D+00
MO Center= -5.2D-02, -4.3D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.793603 1 C s 64 5.259216 3 Cl s
80 -4.963504 3 Cl s 126 -4.131602 5 H s
101 3.329330 4 C s 54 3.120954 2 C dxy
6 2.759914 1 C s 53 -2.627607 2 C dxx
120 2.527386 4 C dxy 25 2.474876 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.827466D+00
MO Center= 3.1D-01, 3.9D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.711763 3 Cl s 39 -6.014304 2 C s
80 -5.262451 3 Cl s 90 -4.434891 3 Cl dxx
93 -4.433711 3 Cl dyy 95 -4.447732 3 Cl dzz
35 2.895628 2 C s 53 2.909652 2 C dxx
109 2.487973 4 C s 101 -2.343616 4 C s
Vector 117 Occ=0.000000D+00 E= 2.355928D+00
MO Center= 3.7D-01, 8.1D-01, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.020546 4 C s 14 1.983821 1 C s
74 1.749447 3 Cl px 71 -1.568784 3 Cl px
75 -1.114672 3 Cl py 77 -1.026941 3 Cl px
72 1.002456 3 Cl py 44 0.897768 2 C px
39 0.816744 2 C s 43 0.725814 2 C s
Vector 118 Occ=0.000000D+00 E= 2.373039D+00
MO Center= 4.8D-01, 9.4D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.076715 2 C s 39 -2.580099 2 C s
76 1.650020 3 Cl pz 73 -1.477433 3 Cl pz
80 -1.226052 3 Cl s 109 -1.135974 4 C s
10 1.098775 1 C s 105 1.088277 4 C s
75 -1.064757 3 Cl py 79 -0.989296 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 2.456734D+00
MO Center= 4.1D-01, 7.7D-01, 5.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044677 2 C s 43 2.928182 2 C s
14 -2.417926 1 C s 10 -2.040642 1 C s
105 -1.687182 4 C s 109 -1.172746 4 C s
85 1.049961 3 Cl dxy 6 0.859698 1 C s
176 -0.739615 10 H s 46 0.735616 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.476621D+00
MO Center= 4.6D-01, 8.8D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.787876 2 C s 105 -2.119489 4 C s
109 -1.761183 4 C s 10 1.317353 1 C s
80 -1.179233 3 Cl s 107 -0.905255 4 C py
86 -0.875679 3 Cl dxz 41 -0.800954 2 C py
46 0.799302 2 C pz 40 0.778540 2 C px
Vector 121 Occ=0.000000D+00 E= 2.492378D+00
MO Center= 4.3D-01, 7.3D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.885353 3 Cl s 75 1.543842 3 Cl py
109 -1.417361 4 C s 42 1.301267 2 C pz
76 1.268471 3 Cl pz 72 -1.157490 3 Cl py
45 -1.111460 2 C py 73 -0.931372 3 Cl pz
39 0.920871 2 C s 86 -0.758051 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.544106D+00
MO Center= 7.4D-02, 5.8D-01, 4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.878659 2 C s 43 -1.756510 2 C s
10 1.710411 1 C s 40 1.585075 2 C px
156 -1.099898 8 H s 86 -1.078877 3 Cl dxz
101 -1.038345 4 C s 126 0.994426 5 H s
146 -0.953370 7 H s 166 0.932742 9 H s
Vector 123 Occ=0.000000D+00 E= 2.590520D+00
MO Center= 4.3D-01, 6.5D-01, 4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.677077 2 C s 39 -2.957557 2 C s
14 -2.942046 1 C s 109 -1.996437 4 C s
41 1.222112 2 C py 136 -0.978236 6 H s
46 -0.935091 2 C pz 177 -0.886342 10 H s
105 0.881801 4 C s 95 -0.863393 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.649814D+00
MO Center= -1.0D+00, -1.7D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844813 2 C s 176 2.690869 10 H s
39 -2.672850 2 C s 146 -2.661813 7 H s
109 -2.372198 4 C s 156 2.100785 8 H s
13 -1.990864 1 C pz 14 -1.805397 1 C s
42 1.632413 2 C pz 166 -1.607018 9 H s
Vector 125 Occ=0.000000D+00 E= 2.742548D+00
MO Center= 3.1D-01, 3.3D-01, 3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.525518 3 Cl s 43 -3.663543 2 C s
39 -2.989705 2 C s 14 1.578621 1 C s
90 -1.567192 3 Cl dxx 94 1.531487 3 Cl dyz
63 -1.392634 3 Cl s 109 1.324900 4 C s
41 -1.280954 2 C py 88 -1.255138 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.750327D+00
MO Center= -3.4D-01, -7.6D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.177805 4 C s 64 3.916516 3 Cl s
136 3.030054 6 H s 166 -2.912215 9 H s
43 -1.935332 2 C s 126 1.902803 5 H s
101 -1.592365 4 C s 80 -1.372147 3 Cl s
45 1.351721 2 C py 119 -1.317696 4 C dxx
Vector 127 Occ=0.000000D+00 E= 2.789962D+00
MO Center= 4.5D-02, -1.3D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.666548 5 H s 64 -1.602216 3 Cl s
128 -1.449236 5 H s 14 1.386223 1 C s
166 1.374476 9 H s 125 -1.250632 5 H s
108 -1.194436 4 C pz 106 1.174516 4 C px
110 -1.140242 4 C px 101 -1.074788 4 C s
Vector 128 Occ=0.000000D+00 E= 2.866029D+00
MO Center= -1.2D-01, -4.9D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.360114 6 H s 146 -3.114085 7 H s
106 -2.019931 4 C px 43 1.967636 2 C s
14 -1.922009 1 C s 12 1.816853 1 C py
39 -1.650888 2 C s 110 1.493587 4 C px
138 -1.175694 6 H s 101 -1.103667 4 C s
Vector 129 Occ=0.000000D+00 E= 2.904576D+00
MO Center= 1.5D-01, -1.0D+00, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.501656 1 C s 14 -2.282535 1 C s
176 -2.208788 10 H s 166 -1.590976 9 H s
40 1.128672 2 C px 104 -1.126070 4 C pz
136 -1.075855 6 H s 64 -0.899069 3 Cl s
110 -0.878406 4 C px 126 0.843322 5 H s
Vector 130 Occ=0.000000D+00 E= 2.934913D+00
MO Center= -2.9D-01, -2.6D-01, -5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.736549 10 H s 156 -2.720920 8 H s
14 -1.775520 1 C s 35 -1.778344 2 C s
42 1.722487 2 C pz 43 1.696688 2 C s
41 -1.599215 2 C py 126 -1.480380 5 H s
184 1.438734 10 H pz 178 -1.422988 10 H s
Vector 131 Occ=0.000000D+00 E= 2.996332D+00
MO Center= -4.0D-01, -9.6D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.862623 2 C s 14 5.540261 1 C s
166 2.979607 9 H s 109 2.366123 4 C s
156 2.262946 8 H s 6 -1.900146 1 C s
126 1.822007 5 H s 10 -1.810813 1 C s
101 -1.781616 4 C s 146 1.730582 7 H s
Vector 132 Occ=0.000000D+00 E= 3.045795D+00
MO Center= -4.4D-01, -6.7D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.760785 1 C s 156 -2.314350 8 H s
126 2.019389 5 H s 105 -1.120449 4 C s
122 -1.069446 4 C dyy 166 -1.026710 9 H s
123 0.943793 4 C dyz 36 0.925749 2 C px
106 0.876103 4 C px 101 -0.841090 4 C s
Vector 133 Occ=0.000000D+00 E= 3.159232D+00
MO Center= -5.7D-01, -5.2D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.487263 7 H s 10 -1.838235 1 C s
136 1.727698 6 H s 12 -1.224680 1 C py
105 -1.220779 4 C s 43 -1.210452 2 C s
109 1.052089 4 C s 25 0.798839 1 C dxy
177 0.728245 10 H s 120 0.720133 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.214340D+00
MO Center= -1.2D+00, -4.5D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.132837 2 C s 166 -2.280367 9 H s
156 1.502237 8 H s 13 -1.293992 1 C pz
28 1.290999 1 C dyz 176 1.274294 10 H s
26 1.177268 1 C dxz 80 -1.051062 3 Cl s
17 0.922945 1 C pz 42 0.872919 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.248038D+00
MO Center= -9.1D-01, -3.7D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.100623 2 C s 109 -1.742865 4 C s
156 1.512449 8 H s 14 -1.387823 1 C s
146 -1.117116 7 H s 39 -1.009103 2 C s
126 0.965444 5 H s 58 0.848589 2 C dzz
26 0.842728 1 C dxz 176 -0.835560 10 H s
Vector 136 Occ=0.000000D+00 E= 3.326862D+00
MO Center= 2.6D-01, -1.4D+00, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.074647 2 C s 126 2.136945 5 H s
120 -1.291306 4 C dxy 121 1.291872 4 C dxz
64 -1.243846 3 Cl s 10 -1.127052 1 C s
115 -1.032805 4 C dxz 80 -0.945058 3 Cl s
123 0.863418 4 C dyz 176 0.738328 10 H s
Vector 137 Occ=0.000000D+00 E= 3.362911D+00
MO Center= 3.1D-01, -1.4D+00, -1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.757465 1 C s 43 -2.672023 2 C s
39 -2.290470 2 C s 109 2.085584 4 C s
40 1.764555 2 C px 120 -1.602801 4 C dxy
176 -1.451194 10 H s 106 -1.413183 4 C px
42 -1.176187 2 C pz 114 1.090405 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.391067D+00
MO Center= 1.3D-02, -4.4D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.619987 2 C s 109 -1.940004 4 C s
35 1.871651 2 C s 53 1.660214 2 C dxx
101 -1.626234 4 C s 126 1.590562 5 H s
64 1.566563 3 Cl s 41 -1.550179 2 C py
136 1.484717 6 H s 42 -1.439706 2 C pz
Vector 139 Occ=0.000000D+00 E= 3.429818D+00
MO Center= -6.5D-01, -4.9D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.102344 1 C s 39 -3.391125 2 C s
6 -2.612861 1 C s 146 2.215000 7 H s
11 2.186170 1 C px 27 -1.901433 1 C dyy
57 -1.872378 2 C dyz 29 -1.829618 1 C dzz
156 1.632009 8 H s 43 -1.491178 2 C s
Vector 140 Occ=0.000000D+00 E= 3.443964D+00
MO Center= 5.6D-02, -1.1D+00, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.917820 1 C s 105 -2.667129 4 C s
109 2.164353 4 C s 43 -1.635373 2 C s
137 -1.247109 6 H s 11 1.216711 1 C px
14 1.067515 1 C s 35 -0.933908 2 C s
110 0.805661 4 C px 126 0.792923 5 H s
Vector 141 Occ=0.000000D+00 E= 3.483025D+00
MO Center= -1.6D-01, -8.4D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.079893 4 C s 39 2.017360 2 C s
6 -1.711622 1 C s 101 1.453860 4 C s
146 1.360526 7 H s 24 -1.216686 1 C dxx
27 -1.184164 1 C dyy 40 -1.128264 2 C px
124 1.132872 4 C dzz 53 1.124113 2 C dxx
Vector 142 Occ=0.000000D+00 E= 3.513647D+00
MO Center= -2.4D-01, -8.8D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.211550 2 C py 43 1.924147 2 C s
136 -1.747862 6 H s 105 1.637231 4 C s
109 -1.446387 4 C s 101 1.430837 4 C s
42 -1.310543 2 C pz 25 -1.228408 1 C dxy
119 1.058255 4 C dxx 122 0.939635 4 C dyy
Vector 143 Occ=0.000000D+00 E= 3.527606D+00
MO Center= -1.2D+00, -3.9D-01, -4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.452023 2 C pz 176 2.013349 10 H s
43 -1.817577 2 C s 26 -1.799329 1 C dxz
13 -1.391174 1 C pz 109 1.334788 4 C s
20 1.183979 1 C dxz 35 -1.159490 2 C s
28 1.104539 1 C dyz 105 -1.013260 4 C s
Vector 144 Occ=0.000000D+00 E= 3.532731D+00
MO Center= -4.4D-01, -4.8D-01, -4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.053905 2 C s 10 -3.636674 1 C s
40 -3.062583 2 C px 11 -2.388144 1 C px
14 1.622805 1 C s 43 -1.556273 2 C s
24 -1.343323 1 C dxx 44 1.222577 2 C px
36 -1.211285 2 C px 53 1.143265 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.577192D+00
MO Center= -7.5D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.932148 8 H s 57 -1.842102 2 C dyz
9 1.806186 1 C pz 10 -1.717117 1 C s
109 -1.234472 4 C s 11 -1.213930 1 C px
176 -1.205932 10 H s 40 -1.148977 2 C px
105 0.962853 4 C s 126 0.959326 5 H s
Vector 146 Occ=0.000000D+00 E= 3.592492D+00
MO Center= -1.7D-01, -5.8D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.102393 2 C s 109 3.124557 4 C s
105 -2.975749 4 C s 41 -2.278262 2 C py
43 -2.037698 2 C s 176 1.872901 10 H s
45 1.506112 2 C py 58 -1.479561 2 C dzz
42 1.406389 2 C pz 38 1.380305 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.648681D+00
MO Center= -1.6D-01, -4.9D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.666259 2 C dxz 105 -2.272151 4 C s
176 2.076474 10 H s 54 -2.053298 2 C dxy
156 1.854095 8 H s 39 1.726483 2 C s
6 -1.648884 1 C s 166 1.498354 9 H s
107 -1.486306 4 C py 26 1.217670 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.670868D+00
MO Center= -2.9D-01, -6.0D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.714210 4 C s 176 -2.593314 10 H s
6 2.508288 1 C s 39 2.478121 2 C s
166 -2.406274 9 H s 107 -2.143145 4 C py
43 2.119996 2 C s 146 -2.042176 7 H s
35 1.920151 2 C s 40 1.906274 2 C px
Vector 149 Occ=0.000000D+00 E= 3.689318D+00
MO Center= -1.0D+00, -3.9D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.585327 8 H s 9 -2.780062 1 C pz
13 -2.277917 1 C pz 43 -2.020452 2 C s
166 -1.786873 9 H s 105 1.728962 4 C s
28 1.658770 1 C dyz 54 1.618779 2 C dxy
39 -1.577743 2 C s 146 -1.446774 7 H s
Vector 150 Occ=0.000000D+00 E= 3.711259D+00
MO Center= -8.0D-01, -4.6D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.867436 9 H s 146 -2.754306 7 H s
8 2.671391 1 C py 126 2.504602 5 H s
43 -2.188118 2 C s 12 1.938331 1 C py
28 -1.650239 1 C dyz 25 -1.619247 1 C dxy
109 1.501580 4 C s 55 -1.384306 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.757828D+00
MO Center= -2.3D-01, -6.7D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.255121 2 C s 14 -4.032170 1 C s
109 -3.388759 4 C s 101 3.011159 4 C s
176 -2.471793 10 H s 126 -2.457723 5 H s
119 2.379300 4 C dxx 136 -2.361926 6 H s
58 2.040244 2 C dzz 105 -1.800473 4 C s
Vector 152 Occ=0.000000D+00 E= 3.818988D+00
MO Center= -1.7D+00, -4.3D-01, -6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.657409 7 H pz 160 -0.612725 8 H py
119 -0.585663 4 C dxx 136 0.578711 6 H s
170 0.547527 9 H py 154 -0.534395 7 H pz
173 -0.533898 9 H py 14 -0.520176 1 C s
166 -0.514572 9 H s 171 -0.507715 9 H pz
Vector 153 Occ=0.000000D+00 E= 3.848527D+00
MO Center= -2.1D-01, -1.1D+00, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.345070 6 H s 43 3.062348 2 C s
102 2.843451 4 C px 109 -2.332240 4 C s
119 2.258808 4 C dxx 146 2.124040 7 H s
120 -1.970089 4 C dxy 123 1.571493 4 C dyz
126 1.486277 5 H s 142 1.325019 6 H px
Vector 154 Occ=0.000000D+00 E= 3.942386D+00
MO Center= -5.4D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.961094 2 C s 39 1.462073 2 C s
14 -1.272004 1 C s 136 1.045230 6 H s
102 -0.902907 4 C px 25 -0.882670 1 C dxy
105 -0.886627 4 C s 119 -0.751719 4 C dxx
176 -0.684681 10 H s 8 0.670184 1 C py
Vector 155 Occ=0.000000D+00 E= 3.970267D+00
MO Center= -5.4D-01, -7.4D-01, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.565896 1 C s 11 -1.468480 1 C px
109 -1.328168 4 C s 105 1.266886 4 C s
40 -1.078584 2 C px 146 -1.009849 7 H s
157 -0.974417 8 H s 57 0.967024 2 C dyz
7 -0.947418 1 C px 10 -0.877700 1 C s
Vector 156 Occ=0.000000D+00 E= 3.999607D+00
MO Center= 5.5D-01, -1.8D+00, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.690792 2 C s 39 1.128632 2 C s
14 -0.990493 1 C s 141 0.791166 6 H pz
144 -0.682396 6 H pz 64 -0.664087 3 Cl s
131 0.621777 5 H pz 57 -0.587321 2 C dyz
108 0.589099 4 C pz 134 -0.575411 5 H pz
Vector 157 Occ=0.000000D+00 E= 4.020665D+00
MO Center= 6.4D-01, -1.8D+00, 4.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.977361 2 C s 80 -1.561176 3 Cl s
109 -1.216667 4 C s 14 -1.196874 1 C s
46 0.948691 2 C pz 39 -0.897760 2 C s
121 -0.847120 4 C dxz 115 0.745729 4 C dxz
44 -0.659607 2 C px 141 -0.650304 6 H pz
Vector 158 Occ=0.000000D+00 E= 4.045814D+00
MO Center= -1.2D+00, -5.7D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.595100 1 C s 42 -1.374368 2 C pz
39 -1.286381 2 C s 105 1.229916 4 C s
176 -1.172741 10 H s 64 1.039717 3 Cl s
35 1.028386 2 C s 136 -0.931950 6 H s
58 0.870431 2 C dzz 46 -0.818297 2 C pz
Vector 159 Occ=0.000000D+00 E= 4.058062D+00
MO Center= -8.9D-01, -4.4D-01, -6.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.810126 1 C s 43 -1.614685 2 C s
39 -1.098199 2 C s 11 -1.035211 1 C px
146 -0.921327 7 H s 147 -0.841127 7 H s
106 -0.822021 4 C px 6 0.776030 1 C s
109 -0.771793 4 C s 44 0.739479 2 C px
Vector 160 Occ=0.000000D+00 E= 4.102046D+00
MO Center= -4.4D-01, -9.2D-02, -9.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.157599 2 C s 39 -1.937130 2 C s
41 1.784030 2 C py 105 1.714037 4 C s
14 -1.269184 1 C s 136 -1.042539 6 H s
40 0.962332 2 C px 35 0.889393 2 C s
176 -0.873222 10 H s 119 0.831327 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.115695D+00
MO Center= -2.9D-01, -7.3D-01, -7.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.726854 2 C s 105 -1.642862 4 C s
107 -1.162857 4 C py 14 1.039496 1 C s
13 0.986277 1 C pz 101 0.984924 4 C s
157 -0.941971 8 H s 119 0.632101 4 C dxx
182 -0.632690 10 H px 36 -0.607874 2 C px
Vector 162 Occ=0.000000D+00 E= 4.134778D+00
MO Center= -1.0D+00, -3.0D-02, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.323224 4 C s 42 -1.094485 2 C pz
41 1.055128 2 C py 39 -0.708438 2 C s
28 0.676539 1 C dyz 179 -0.650486 10 H px
176 -0.644732 10 H s 182 0.645437 10 H px
36 0.627460 2 C px 151 0.591616 7 H pz
Vector 163 Occ=0.000000D+00 E= 4.145602D+00
MO Center= -7.4D-01, -3.9D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.531408 2 C s 10 1.311317 1 C s
40 1.208492 2 C px 41 -1.068030 2 C py
39 -1.000916 2 C s 14 -0.940950 1 C s
12 0.844153 1 C py 13 0.752573 1 C pz
163 -0.711304 8 H py 160 0.680292 8 H py
Vector 164 Occ=0.000000D+00 E= 4.209095D+00
MO Center= -5.7D-01, -1.1D+00, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.873733 2 C s 105 -1.907377 4 C s
10 -1.484632 1 C s 107 -1.314388 4 C py
12 1.196916 1 C py 40 -1.113094 2 C px
106 1.025084 4 C px 41 -0.957135 2 C py
35 -0.920443 2 C s 129 0.594927 5 H px
Vector 165 Occ=0.000000D+00 E= 4.286108D+00
MO Center= -3.4D-01, -9.3D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.353181 2 C s 105 -3.251263 4 C s
43 2.757203 2 C s 10 -1.728887 1 C s
126 1.720157 5 H s 136 1.407789 6 H s
11 -1.366744 1 C px 103 1.319797 4 C py
121 1.205063 4 C dxz 80 -1.019936 3 Cl s
Vector 166 Occ=0.000000D+00 E= 4.313570D+00
MO Center= -1.3D+00, -6.6D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.652807 1 C s 43 2.148563 2 C s
14 2.095528 1 C s 64 -1.834383 3 Cl s
136 1.664423 6 H s 109 -1.653141 4 C s
119 -1.382547 4 C dxx 156 -1.299163 8 H s
146 -1.106636 7 H s 157 -1.068371 8 H s
Vector 167 Occ=0.000000D+00 E= 4.561137D+00
MO Center= -1.6D-01, -6.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.293530 3 Cl s 80 -3.430756 3 Cl s
14 3.394763 1 C s 43 2.824871 2 C s
63 2.527711 3 Cl s 93 -1.706217 3 Cl dyy
95 -1.675643 3 Cl dzz 90 -1.637984 3 Cl dxx
62 -1.395252 3 Cl s 84 -1.225052 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.606497D+00
MO Center= 4.1D-01, 6.5D-01, 5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.552679 3 Cl s 63 6.446196 3 Cl s
43 -4.070610 2 C s 90 -4.083232 3 Cl dxx
93 -4.023815 3 Cl dyy 95 -4.016678 3 Cl dzz
109 3.609895 4 C s 62 -3.482623 3 Cl s
84 -3.024592 3 Cl dxx 87 -3.036053 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.845379D+00
MO Center= -2.3D-01, -8.5D-01, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.617559 2 C px 7 1.435206 1 C px
43 -1.328549 2 C s 40 1.222906 2 C px
103 -1.033096 4 C py 80 0.969905 3 Cl s
24 0.960489 1 C dxx 64 -0.962761 3 Cl s
6 0.945476 1 C s 44 -0.849473 2 C px
Vector 170 Occ=0.000000D+00 E= 4.955803D+00
MO Center= 1.0D-01, -6.6D-01, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.268473 2 C s 14 -2.291807 1 C s
109 -1.247382 4 C s 103 -1.212577 4 C py
37 -1.189246 2 C py 56 1.073794 2 C dyy
101 -1.077482 4 C s 177 -1.021560 10 H s
38 1.000457 2 C pz 119 -1.003519 4 C dxx
Vector 171 Occ=0.000000D+00 E= 4.989411D+00
MO Center= -4.1D-02, -1.3D+00, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.034735 4 C px 110 -0.960707 4 C px
137 0.934789 6 H s 9 0.841060 1 C pz
139 0.820032 6 H px 127 -0.744407 5 H s
156 -0.712370 8 H s 114 -0.571344 4 C dxy
113 0.563546 4 C dxx 20 -0.557814 1 C dxz
Vector 172 Occ=0.000000D+00 E= 5.030679D+00
MO Center= -1.4D+00, -6.6D-01, -6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.255068 9 H s 8 1.121190 1 C py
22 -1.106480 1 C dyz 126 -0.980841 5 H s
9 0.949643 1 C pz 64 -0.900706 3 Cl s
109 -0.862296 4 C s 80 0.785612 3 Cl s
19 -0.730539 1 C dxy 55 0.698832 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.051255D+00
MO Center= -1.2D+00, -3.5D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.730801 2 C s 109 -2.250005 4 C s
146 -1.168508 7 H s 8 1.131956 1 C py
54 1.013586 2 C dxy 9 -0.966408 1 C pz
14 -0.843889 1 C s 156 0.783192 8 H s
55 -0.768013 2 C dxz 150 0.757550 7 H py
Vector 174 Occ=0.000000D+00 E= 8.714439D+00
MO Center= 2.8D-01, -9.6D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.028179 2 C s 101 5.334647 4 C s
43 -4.406442 2 C s 35 3.956388 2 C s
105 3.464003 4 C s 14 2.424953 1 C s
116 -2.349624 4 C dyy 113 -2.335777 4 C dxx
118 -2.326011 4 C dzz 50 -2.283720 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.792498D+00
MO Center= -9.6D-01, -5.1D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.665580 1 C s 6 5.558820 1 C s
39 3.987564 2 C s 105 -3.663323 4 C s
18 -2.650339 1 C dxx 21 -2.643371 1 C dyy
23 -2.652666 1 C dzz 35 2.490812 2 C s
101 -2.338499 4 C s 27 -2.133981 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.841324D+00
MO Center= -3.6D-01, -7.1D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.354226 2 C s 10 -5.496714 1 C s
105 -4.787730 4 C s 101 -3.569739 4 C s
6 -3.423955 1 C s 35 3.318632 2 C s
52 -1.900488 2 C dzz 58 -1.888475 2 C dzz
21 1.865245 1 C dyy 50 -1.872514 2 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441416D+01
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.041588 3 Cl s 63 4.801625 3 Cl s
61 -3.154006 3 Cl s 84 -2.580473 3 Cl dxx
87 -2.582942 3 Cl dyy 89 -2.582469 3 Cl dzz
90 -2.010673 3 Cl dxx 93 -1.998382 3 Cl dyy
95 -1.999753 3 Cl dzz 80 -1.492467 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.614069D+01
MO Center= 5.1D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.608518 3 Cl pz 67 2.586349 3 Cl pz
69 -2.269247 3 Cl py 66 -2.249717 3 Cl py
73 -1.860256 3 Cl pz 72 1.615132 3 Cl py
43 1.544505 2 C s 109 -1.053726 4 C s
76 1.022050 3 Cl pz 39 -0.888791 2 C s
Vector 179 Occ=0.000000D+00 E= 2.616704D+01
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.237005 3 Cl px 65 3.210018 3 Cl px
71 -2.309470 3 Cl px 74 1.267493 3 Cl px
69 -0.967002 3 Cl py 66 -0.959004 3 Cl py
70 -0.748578 3 Cl pz 67 -0.742440 3 Cl pz
72 0.691390 3 Cl py 77 -0.590278 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.726487D+01
MO Center= 5.0D-01, 9.3D-01, 6.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.501251 3 Cl py 69 2.496853 3 Cl py
67 2.213196 3 Cl pz 70 2.209016 3 Cl pz
39 1.938819 2 C s 72 -1.945619 3 Cl py
73 -1.725016 3 Cl pz 75 1.420520 3 Cl py
43 -1.284081 2 C s 76 1.269696 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463661D+01
MO Center= 4.5D-01, -1.4D+00, -2.3D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.188608 4 C s 101 5.640657 4 C s
39 5.189625 2 C s 97 -4.028841 4 C s
43 -3.806320 2 C s 14 2.715155 1 C s
116 -2.446843 4 C dyy 118 -2.443571 4 C dzz
113 -2.410853 4 C dxx 96 2.288303 4 C s
Vector 182 Occ=0.000000D+00 E= 3.499654D+01
MO Center= -1.2D+00, -3.6D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.239618 1 C s 6 5.403925 1 C s
39 4.552646 2 C s 2 -4.045908 1 C s
105 -2.881724 4 C s 18 -2.476920 1 C dxx
24 -2.470568 1 C dxx 21 -2.443727 1 C dyy
23 -2.454107 1 C dzz 27 -2.377274 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535332D+01
MO Center= -2.6D-01, -4.8D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.095726 2 C s 10 -5.950958 1 C s
105 -4.769273 4 C s 35 3.845076 2 C s
31 -3.735762 2 C s 43 -2.927453 2 C s
58 -2.887072 2 C dzz 56 -2.771856 2 C dyy
53 -2.749109 2 C dxx 109 2.440208 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214168D+02
MO Center= 5.2D-01, 9.6D-01, 7.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978694 3 Cl s 61 -1.764391 3 Cl s
59 -1.555375 3 Cl s 64 1.158443 3 Cl s
63 1.090453 3 Cl s 62 0.778461 3 Cl s
84 -0.619485 3 Cl dxx 87 -0.619963 3 Cl dyy
89 -0.619856 3 Cl dzz 90 -0.456517 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.975 0.975 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.973 0.976 0.956 0.994 0.943 0.982 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.905 0.985 0.986 0.982 0.972 0.987 0.986 0.954 0.974 0.903
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 40 40
overlap 0.866 0.886 0.925 0.674 0.632 0.674 0.846 0.680 0.614 0.690
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 50
overlap 0.604 0.904 0.930 0.942 0.989 0.973 0.988 0.990 0.985 0.804
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.806 0.992 0.955 0.958 0.992 0.940 0.938 0.994 0.990 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 69 68 70
overlap 0.985 0.810 0.819 0.916 0.990 0.770 0.758 0.707 0.750 0.866
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.860 0.961 0.982 0.730 0.732 0.969 0.982 0.992 0.985 0.983
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.993 0.998 0.992 0.991 0.973 0.983 0.989 0.986 0.992 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 0.992 0.999 0.986 0.992 0.991 0.992 0.994 0.990 0.984 0.985
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 0.998 0.997 0.994 0.996 0.969 0.948 0.876 0.928 0.880
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.872 0.980 0.990 0.995 0.995 0.999 0.999 1.000 0.998 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 0.998 0.999 0.999 0.999 0.950 0.939 0.973 0.913 0.890 0.987
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.969 0.997 0.993 0.983 0.976 0.970 0.955 0.876 0.930 0.982
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.751 0.820 0.746 0.756 0.821 0.821 0.923 0.933 0.981 0.994
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.990 0.999 0.996 0.982 0.803 0.906 0.710 0.989 0.993 0.831
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 171
overlap 0.819 0.995 0.982 0.970 0.959 0.977 0.967 0.977 0.973 0.738
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.776 0.928 0.949 0.951 0.933 0.946 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7563 (Exact = 0.7500)
center of mass
--------------
x = 0.04149254 y = 0.06237630 z = 0.19044165
moments of inertia (a.u.)
------------------
370.816633533401 -40.292264967691 -86.619755707525
-40.292264967691 304.283293931925 -108.957190671774
-86.619755707525 -108.957190671774 467.807333260550
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.313066 0.565961 1.569339 -2.448366
1 0 1 0 -0.593382 2.509277 -0.069140 -3.033520
1 0 0 1 -0.515830 -2.085825 -2.404685 3.974679
2 2 0 0 -23.753272 -75.077816 -73.430383 124.754927
2 1 1 0 -0.500618 -7.786471 -10.261224 17.547078
2 1 0 1 -0.252236 -23.560957 -23.596438 46.905158
2 0 2 0 -24.762934 -92.624864 -82.242932 150.104862
2 0 1 1 -0.951238 -28.335607 -25.986994 53.371364
2 0 0 2 -24.693692 -43.906866 -41.566337 60.779511
Line search:
step= 1.00 grad=-1.1D-04 hess= 1.4D-04 energy= -578.048079 mode=bracket
new step= 0.41 predicted energy= -578.048127
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55741578 -0.30024130 -0.53828413
2 C 6.0000 -0.04755892 -0.30075283 -0.51160702
3 Cl 17.0000 0.51483741 0.95597493 0.72832251
4 C 6.0000 0.55921607 -1.59234639 -0.16866862
5 H 1.0000 0.01205296 -2.28932497 0.45086515
6 H 1.0000 1.62867585 -1.72591134 -0.25438797
7 H 1.0000 -1.94492654 0.67830221 -0.81684409
8 H 1.0000 -1.95121292 -0.56301274 0.44389889
9 H 1.0000 -1.91040270 -1.03577883 -1.26220386
10 H 1.0000 0.35868044 0.09331198 -1.43972646
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.3389634122
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.5122939238 -3.3086888925 4.1417610782
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3238.0
Time prior to 1st pass: 3238.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0479473909 -7.34D+02 1.44D-04 2.44D-04 3260.4
1.18D-04 1.54D-04
d= 0,ls=0.0,diis 2 -578.0481038316 -1.56D-04 3.80D-05 9.92D-06 3282.8
2.60D-05 1.11D-05
d= 0,ls=0.0,diis 3 -578.0481205846 -1.68D-05 1.80D-05 2.09D-06 3305.2
1.33D-05 3.45D-06
d= 0,ls=0.0,diis 4 -578.0481237551 -3.17D-06 1.43D-05 1.28D-06 3327.6
9.02D-06 1.61D-06
d= 0,ls=0.0,diis 5 -578.0481252507 -1.50D-06 4.93D-06 8.49D-08 3350.0
3.22D-06 8.66D-08
d= 0,ls=0.0,diis 6 -578.0481253471 -9.63D-08 1.94D-06 1.19D-08 3372.4
1.25D-06 1.47D-08
Total DFT energy = -578.048125347062
One electron energy = -1103.124801576066
Coulomb energy = 415.403965478605
Exchange-Corr. energy = -46.666252661848
Nuclear repulsion energy = 156.338963412247
Numeric. integr. density = 40.999985409333
Total iterative time = 134.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026544D+02
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061519D+01
MO Center= -4.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566536 2 C s 31 0.453168 2 C s
39 0.072931 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056964D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566443 4 C s 97 0.453596 4 C s
105 0.049336 4 C s 101 0.031309 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054716D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566360 1 C s 2 0.453572 1 C s
10 0.053600 1 C s 6 0.030766 1 C s
Vector 5 Occ=1.000000D+00 E=-9.796158D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615729 3 Cl s 61 0.498395 3 Cl s
60 -0.327515 3 Cl s 59 -0.121972 3 Cl s
64 0.025090 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.522294D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.927912 3 Cl py 67 0.770590 3 Cl pz
65 0.280562 3 Cl px 69 0.251562 3 Cl py
70 0.208912 3 Cl pz 68 0.076066 3 Cl px
72 0.034288 3 Cl py 73 0.028729 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514867D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.753747 3 Cl px 66 -0.753283 3 Cl py
67 0.632184 3 Cl pz 68 0.204237 3 Cl px
69 -0.204109 3 Cl py 70 0.171297 3 Cl pz
71 0.027241 3 Cl px 72 -0.026990 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.514506D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.942450 3 Cl px 67 -0.735445 3 Cl pz
66 0.325812 3 Cl py 68 0.255362 3 Cl px
70 -0.199269 3 Cl pz 69 0.088282 3 Cl py
71 0.033969 3 Cl px 73 -0.026532 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.669007D-01
MO Center= 9.6D-02, 7.4D-02, 2.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428379 3 Cl s 35 0.311233 2 C s
62 -0.250318 3 Cl s 101 0.164030 4 C s
6 0.148281 1 C s 64 0.138261 3 Cl s
61 -0.130163 3 Cl s 31 -0.108930 2 C s
80 0.089854 3 Cl s 105 0.089184 4 C s
Vector 10 Occ=1.000000D+00 E=-8.583550D-01
MO Center= -1.4D-02, 4.3D-02, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.495451 3 Cl s 62 -0.288744 3 Cl s
6 -0.219955 1 C s 101 -0.205201 4 C s
64 0.193752 3 Cl s 35 -0.167798 2 C s
61 -0.150477 3 Cl s 105 -0.099338 4 C s
109 -0.093508 4 C s 80 0.088537 3 Cl s
Vector 11 Occ=1.000000D+00 E=-7.963983D-01
MO Center= -5.0D-01, -8.4D-01, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.343269 4 C s 6 0.330901 1 C s
105 -0.167067 4 C s 10 0.129947 1 C s
97 0.119671 4 C s 2 -0.117440 1 C s
36 -0.098437 2 C px 96 0.077286 4 C s
1 -0.076711 1 C s 135 -0.069236 6 H s
Vector 12 Occ=1.000000D+00 E=-6.740942D-01
MO Center= -8.9D-02, -6.0D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334792 2 C s 101 -0.205975 4 C s
6 -0.159994 1 C s 63 -0.159071 3 Cl s
176 0.117375 10 H s 105 -0.111607 4 C s
175 0.111120 10 H s 31 -0.102047 2 C s
64 -0.099045 3 Cl s 103 0.095886 4 C py
Vector 13 Occ=1.000000D+00 E=-5.618579D-01
MO Center= -3.3D-02, -7.3D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.187172 4 C px 43 0.183280 2 C s
136 0.153342 6 H s 38 -0.146272 2 C pz
98 0.129901 4 C px 135 0.112100 6 H s
42 -0.108763 2 C pz 146 0.101931 7 H s
9 -0.100290 1 C pz 176 0.096862 10 H s
Vector 14 Occ=1.000000D+00 E=-5.248223D-01
MO Center= -6.0D-01, -2.1D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.163323 1 C py 64 -0.160551 3 Cl s
166 -0.151389 9 H s 75 -0.144306 3 Cl py
37 0.138589 2 C py 76 -0.135273 3 Cl pz
9 0.127887 1 C pz 74 -0.118535 3 Cl px
165 -0.113474 9 H s 4 0.111599 1 C py
Vector 15 Occ=1.000000D+00 E=-5.136989D-01
MO Center= -2.2D-01, -9.9D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.202822 4 C py 126 -0.171074 5 H s
36 0.144294 2 C px 99 0.137623 4 C py
125 -0.126649 5 H s 156 0.122148 8 H s
7 -0.121476 1 C px 107 0.108180 4 C py
75 -0.107164 3 Cl py 37 -0.099640 2 C py
Vector 16 Occ=1.000000D+00 E=-4.524988D-01
MO Center= -2.9D-01, -4.9D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.177982 2 C px 7 0.167314 1 C px
75 0.164783 3 Cl py 102 0.145943 4 C px
40 -0.139003 2 C px 76 0.131271 3 Cl pz
136 0.121088 6 H s 9 0.117154 1 C pz
106 0.116134 4 C px 32 -0.114188 2 C px
Vector 17 Occ=1.000000D+00 E=-4.464537D-01
MO Center= -8.6D-01, -2.7D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.166113 1 C py 76 0.163885 3 Cl pz
156 -0.159146 8 H s 43 -0.151470 2 C s
146 0.142315 7 H s 12 0.138148 1 C py
9 -0.136015 1 C pz 37 -0.135088 2 C py
103 0.122815 4 C py 155 -0.118822 8 H s
Vector 18 Occ=1.000000D+00 E=-4.388646D-01
MO Center= -6.4D-01, -2.9D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.201617 3 Cl py 166 -0.152328 9 H s
9 0.141171 1 C pz 8 0.140283 1 C py
66 -0.129457 3 Cl py 102 -0.128454 4 C px
13 0.112019 1 C pz 38 -0.110989 2 C pz
12 0.109632 1 C py 165 -0.110131 9 H s
Vector 19 Occ=1.000000D+00 E=-3.662841D-01
MO Center= 4.0D-01, 6.6D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.367097 3 Cl px 75 -0.264238 3 Cl py
76 0.260993 3 Cl pz 77 0.248745 3 Cl px
65 -0.225927 3 Cl px 78 -0.193315 3 Cl py
71 0.171653 3 Cl px 79 0.168841 3 Cl pz
66 0.162328 3 Cl py 67 -0.161244 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.587941D-01
MO Center= 3.9D-01, 7.7D-01, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.370905 3 Cl px 76 -0.333357 3 Cl pz
77 0.256274 3 Cl px 79 -0.234593 3 Cl pz
65 -0.228099 3 Cl px 67 0.204226 3 Cl pz
75 0.182533 3 Cl py 71 0.174022 3 Cl px
73 -0.155532 3 Cl pz 176 -0.141538 10 H s
Vector 21 Occ=1.000000D+00 E=-2.877243D-01
MO Center= 5.1D-01, -1.1D+00, -9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.356255 4 C pz 104 0.324409 4 C pz
75 0.265951 3 Cl py 100 0.212160 4 C pz
107 0.192208 4 C py 43 0.188836 2 C s
78 0.188447 3 Cl py 80 -0.185327 3 Cl s
103 0.175574 4 C py 66 -0.157844 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.021802D-03
MO Center= -6.8D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.504703 1 C s 109 3.262055 4 C s
43 -2.347618 2 C s 178 -1.659317 10 H s
168 -1.523086 9 H s 128 -1.284338 5 H s
44 1.118113 2 C px 138 -1.044779 6 H s
46 -0.888340 2 C pz 148 -0.879220 7 H s
Vector 23 Occ=0.000000D+00 E= 1.362262D-02
MO Center= -4.3D-01, -1.1D+00, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.930336 2 C s 14 -3.868747 1 C s
178 -3.488516 10 H s 128 2.345622 5 H s
109 -1.638872 4 C s 158 1.302551 8 H s
46 -0.875512 2 C pz 45 0.755276 2 C py
168 0.668379 9 H s 15 -0.626320 1 C px
Vector 24 Occ=0.000000D+00 E= 1.579439D-02
MO Center= 2.0D-01, -1.2D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.260570 1 C s 109 -3.138213 4 C s
138 3.021662 6 H s 148 -2.003547 7 H s
128 1.192264 5 H s 110 -1.033476 4 C px
168 -1.027041 9 H s 158 -0.921903 8 H s
43 -0.717208 2 C s 16 0.590056 1 C py
Vector 25 Occ=0.000000D+00 E= 3.092836D-02
MO Center= -2.0D+00, -8.1D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.239824 9 H s 158 -2.661610 8 H s
148 -2.290895 7 H s 43 1.614566 2 C s
138 -1.210901 6 H s 16 1.068695 1 C py
17 1.073672 1 C pz 128 1.002415 5 H s
44 -0.832632 2 C px 110 0.778743 4 C px
Vector 26 Occ=0.000000D+00 E= 3.928382D-02
MO Center= -2.7D-02, -8.8D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.854154 2 C s 14 -5.036539 1 C s
138 4.248674 6 H s 109 -3.713277 4 C s
128 -3.610963 5 H s 178 -3.409688 10 H s
80 -2.400858 3 Cl s 110 -1.897963 4 C px
111 -1.627348 4 C py 148 1.612608 7 H s
Vector 27 Occ=0.000000D+00 E= 4.815734D-02
MO Center= -9.7D-01, -2.3D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.147786 2 C s 109 -7.701597 4 C s
148 4.481542 7 H s 158 -4.044475 8 H s
128 3.316492 5 H s 110 2.620448 4 C px
14 -2.242044 1 C s 45 -2.134435 2 C py
16 -1.806435 1 C py 80 1.815028 3 Cl s
Vector 28 Occ=0.000000D+00 E= 4.910025D-02
MO Center= 2.9D-01, 6.8D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.070856 3 Cl s 14 -3.603235 1 C s
138 2.789924 6 H s 128 -2.579452 5 H s
46 -2.499643 2 C pz 45 -1.648833 2 C py
178 -1.577485 10 H s 158 1.562785 8 H s
82 -1.505827 3 Cl py 148 -1.375172 7 H s
Vector 29 Occ=0.000000D+00 E= 7.344206D-02
MO Center= 1.7D-01, -5.7D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.322159 2 C s 109 -10.731440 4 C s
14 -9.116747 1 C s 178 3.737559 10 H s
168 -3.580211 9 H s 15 -3.426747 1 C px
45 -3.372165 2 C py 46 3.327361 2 C pz
111 -2.769741 4 C py 44 -2.512731 2 C px
Vector 30 Occ=0.000000D+00 E= 8.559226D-02
MO Center= -4.6D-01, -5.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.395736 4 C s 43 7.957467 2 C s
45 -4.835070 2 C py 14 -3.016664 1 C s
111 -2.968586 4 C py 158 2.632040 8 H s
16 2.345081 1 C py 80 1.921756 3 Cl s
148 -1.484216 7 H s 128 -1.277195 5 H s
Vector 31 Occ=0.000000D+00 E= 9.077646D-02
MO Center= -6.4D-01, -3.9D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.586433 2 C s 14 -11.971798 1 C s
44 -5.419828 2 C px 15 -4.801056 1 C px
109 -3.022024 4 C s 80 -2.290574 3 Cl s
178 1.922627 10 H s 148 -1.494748 7 H s
110 1.415041 4 C px 168 -1.351485 9 H s
Vector 32 Occ=0.000000D+00 E= 1.063057D-01
MO Center= -1.3D-01, 2.8D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.004610 2 C s 109 -10.990942 4 C s
14 -6.454180 1 C s 45 -4.581868 2 C py
111 -3.606562 4 C py 168 3.447924 9 H s
15 -2.780594 1 C px 17 2.415841 1 C pz
16 2.344101 1 C py 158 -2.269511 8 H s
Vector 33 Occ=0.000000D+00 E= 1.121100D-01
MO Center= 1.3D-01, -2.5D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.609151 2 C s 14 -3.526910 1 C s
128 -3.296905 5 H s 44 -2.480194 2 C px
158 2.384162 8 H s 45 2.253959 2 C py
80 -2.206363 3 Cl s 111 -2.046149 4 C py
109 1.783254 4 C s 16 -1.516758 1 C py
Vector 34 Occ=0.000000D+00 E= 1.257578D-01
MO Center= -3.9D-01, -1.1D-02, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.209679 4 C s 14 -11.878541 1 C s
43 -11.308029 2 C s 44 -7.842811 2 C px
46 -7.740341 2 C pz 45 6.438842 2 C py
80 5.469454 3 Cl s 158 -4.982975 8 H s
111 4.773530 4 C py 15 -4.628367 1 C px
Vector 35 Occ=0.000000D+00 E= 1.287988D-01
MO Center= 6.4D-01, -2.0D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.256682 4 C s 44 -6.187996 2 C px
14 -5.619691 1 C s 43 -4.717359 2 C s
80 2.571492 3 Cl s 81 2.238614 3 Cl px
112 -2.239592 4 C pz 111 1.980085 4 C py
15 -1.825463 1 C px 128 1.273481 5 H s
Vector 36 Occ=0.000000D+00 E= 1.302004D-01
MO Center= -5.3D-01, -6.6D-01, -7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.947512 1 C s 44 9.229457 2 C px
109 -5.077716 4 C s 111 -4.994251 4 C py
128 -3.994156 5 H s 15 3.329635 1 C px
178 -2.947378 10 H s 112 2.503167 4 C pz
148 -2.149897 7 H s 46 -1.957054 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.321356D-01
MO Center= 6.2D-02, -1.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.121170 2 C s 14 -11.881528 1 C s
80 -11.659287 3 Cl s 46 6.827952 2 C pz
45 4.930936 2 C py 109 -4.154617 4 C s
15 -4.109637 1 C px 83 3.416713 3 Cl pz
112 -2.835366 4 C pz 17 -2.753471 1 C pz
Vector 38 Occ=0.000000D+00 E= 1.365923D-01
MO Center= -1.3D-01, -1.3D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.365782 2 C px 109 -4.692223 4 C s
111 -4.071390 4 C py 128 -4.090437 5 H s
168 3.965800 9 H s 110 -2.952786 4 C px
15 2.762384 1 C px 138 2.420625 6 H s
105 1.972304 4 C s 158 1.831914 8 H s
Vector 39 Occ=0.000000D+00 E= 1.498800D-01
MO Center= -3.5D-01, -6.2D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.176643 1 C s 43 -8.747069 2 C s
178 6.625561 10 H s 46 4.542755 2 C pz
128 -3.415687 5 H s 44 3.029046 2 C px
109 -2.867310 4 C s 111 -2.676841 4 C py
158 -2.226735 8 H s 45 -2.210550 2 C py
Vector 40 Occ=0.000000D+00 E= 1.506902D-01
MO Center= -1.8D-02, -6.4D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.328785 2 C s 138 -6.793715 6 H s
110 6.495082 4 C px 148 6.453808 7 H s
109 -4.573793 4 C s 16 -4.345688 1 C py
111 -3.345123 4 C py 15 3.271985 1 C px
14 -2.503447 1 C s 45 -1.824358 2 C py
Vector 41 Occ=0.000000D+00 E= 1.605507D-01
MO Center= 3.8D-01, -7.0D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.518667 4 C s 14 -11.941662 1 C s
44 -6.917697 2 C px 43 -6.014402 2 C s
46 4.573652 2 C pz 178 4.442589 10 H s
111 3.718689 4 C py 15 -3.646764 1 C px
138 -3.534199 6 H s 148 -3.174320 7 H s
Vector 42 Occ=0.000000D+00 E= 1.698296D-01
MO Center= -3.0D-01, -1.1D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.988138 2 C s 14 -22.523378 1 C s
138 8.193841 6 H s 110 -7.068234 4 C px
128 -7.010665 5 H s 109 -6.607374 4 C s
15 -5.305049 1 C px 178 -3.589311 10 H s
112 3.431215 4 C pz 158 2.921130 8 H s
Vector 43 Occ=0.000000D+00 E= 1.835557D-01
MO Center= -9.7D-01, -9.4D-01, -6.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.022188 2 C s 109 -28.826099 4 C s
14 -10.404552 1 C s 110 8.113620 4 C px
45 -6.872616 2 C py 148 6.536591 7 H s
46 5.410332 2 C pz 128 4.972122 5 H s
111 -4.659481 4 C py 158 -4.569314 8 H s
Vector 44 Occ=0.000000D+00 E= 1.881176D-01
MO Center= -1.1D+00, -6.3D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.047384 2 C s 14 -18.621662 1 C s
80 -11.532169 3 Cl s 109 -9.214254 4 C s
168 7.136438 9 H s 44 -5.932971 2 C px
158 -4.014376 8 H s 17 3.936998 1 C pz
46 3.770413 2 C pz 15 -3.525284 1 C px
Vector 45 Occ=0.000000D+00 E= 2.153041D-01
MO Center= -7.2D-01, -4.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.717737 4 C s 43 -8.632417 2 C s
45 6.237501 2 C py 178 -4.113608 10 H s
46 -4.020791 2 C pz 111 3.582636 4 C py
147 -2.482020 7 H s 14 2.411887 1 C s
177 -2.117996 10 H s 127 1.911167 5 H s
Vector 46 Occ=0.000000D+00 E= 2.289377D-01
MO Center= -7.9D-01, -9.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.790391 2 C s 14 -19.906628 1 C s
109 -10.750201 4 C s 44 -9.277642 2 C px
15 -5.160212 1 C px 110 4.197030 4 C px
127 3.194358 5 H s 128 2.722149 5 H s
178 2.459194 10 H s 39 -2.364471 2 C s
Vector 47 Occ=0.000000D+00 E= 2.370186D-01
MO Center= -3.4D-01, 4.6D-02, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.591904 3 Cl s 109 -17.508359 4 C s
45 -9.149749 2 C py 46 -4.477745 2 C pz
83 -3.768393 3 Cl pz 82 -3.675900 3 Cl py
64 -3.573774 3 Cl s 168 -3.219117 9 H s
167 -3.192106 9 H s 111 -3.127958 4 C py
Vector 48 Occ=0.000000D+00 E= 2.478442D-01
MO Center= -8.7D-03, -7.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.633267 2 C s 80 -8.665242 3 Cl s
110 5.428628 4 C px 109 -5.217297 4 C s
137 -4.211965 6 H s 138 -4.137484 6 H s
46 3.979143 2 C pz 105 2.934320 4 C s
147 2.829511 7 H s 111 -2.267731 4 C py
Vector 49 Occ=0.000000D+00 E= 2.735145D-01
MO Center= 1.9D-01, -8.2D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.649090 2 C s 14 -14.480823 1 C s
109 -7.429227 4 C s 80 -6.402379 3 Cl s
110 -4.365630 4 C px 177 -4.318021 10 H s
15 -3.598936 1 C px 16 3.059546 1 C py
111 -3.061038 4 C py 44 2.956945 2 C px
Vector 50 Occ=0.000000D+00 E= 2.976509D-01
MO Center= -1.9D-01, -5.8D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.465300 1 C s 43 -8.469782 2 C s
109 -6.975663 4 C s 15 5.073508 1 C px
44 4.736258 2 C px 39 -4.636326 2 C s
45 -4.334581 2 C py 105 4.142994 4 C s
110 3.813420 4 C px 46 3.102179 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.041912D-01
MO Center= -7.0D-01, -2.8D-01, -4.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.313316 2 C s 14 -20.915044 1 C s
109 -12.814343 4 C s 10 -9.130409 1 C s
39 7.710037 2 C s 178 -4.525007 10 H s
147 3.642602 7 H s 148 3.636147 7 H s
177 -3.098271 10 H s 157 3.045990 8 H s
Vector 52 Occ=0.000000D+00 E= 3.390346D-01
MO Center= -7.4D-01, -3.8D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.038748 2 C s 109 -22.656029 4 C s
80 -18.079542 3 Cl s 14 7.716446 1 C s
46 6.418210 2 C pz 157 -5.894214 8 H s
177 -5.869608 10 H s 111 -5.118471 4 C py
167 -3.869559 9 H s 147 -3.478501 7 H s
Vector 53 Occ=0.000000D+00 E= 4.167232D-01
MO Center= -5.5D-01, -5.1D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.294650 4 C s 10 -5.593056 1 C s
14 -3.419000 1 C s 101 -2.509645 4 C s
167 2.380943 9 H s 44 -2.067008 2 C px
6 1.997253 1 C s 16 1.695366 1 C py
168 1.703188 9 H s 39 -1.524309 2 C s
Vector 54 Occ=0.000000D+00 E= 4.211046D-01
MO Center= 1.3D-01, 2.6D-01, 8.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.342358 2 C s 14 -6.671118 1 C s
105 -5.559583 4 C s 10 -4.798204 1 C s
109 -4.772351 4 C s 80 -4.095977 3 Cl s
44 -2.310084 2 C px 39 -2.194790 2 C s
45 -2.112295 2 C py 101 2.102559 4 C s
Vector 55 Occ=0.000000D+00 E= 4.382844D-01
MO Center= -4.1D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.170188 2 C s 105 -4.075186 4 C s
46 3.888109 2 C pz 39 3.475131 2 C s
64 -3.418204 3 Cl s 110 3.061094 4 C px
80 -2.822838 3 Cl s 109 -2.821789 4 C s
44 -2.770671 2 C px 157 -2.620532 8 H s
Vector 56 Occ=0.000000D+00 E= 4.465108D-01
MO Center= -2.1D-01, -5.9D-01, -3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.208467 4 C s 43 -9.898760 2 C s
14 6.659310 1 C s 10 6.151995 1 C s
45 4.224891 2 C py 147 -3.224373 7 H s
111 3.112458 4 C py 137 -2.763215 6 H s
138 -2.349073 6 H s 178 -2.208619 10 H s
Vector 57 Occ=0.000000D+00 E= 4.531988D-01
MO Center= 1.8D-01, -2.6D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.228982 2 C s 109 -9.973029 4 C s
39 -4.345002 2 C s 128 3.566460 5 H s
110 3.192718 4 C px 105 3.083046 4 C s
127 2.340877 5 H s 64 2.291597 3 Cl s
17 2.022527 1 C pz 158 -1.826030 8 H s
Vector 58 Occ=0.000000D+00 E= 4.770663D-01
MO Center= -1.6D-01, -1.0D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.249889 2 C s 105 -6.127828 4 C s
39 4.809163 2 C s 10 -4.180201 1 C s
64 -2.388588 3 Cl s 17 2.347651 1 C pz
158 -1.961124 8 H s 101 1.906054 4 C s
128 -1.882494 5 H s 42 1.872210 2 C pz
Vector 59 Occ=0.000000D+00 E= 4.919120D-01
MO Center= -1.9D-01, 6.6D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.206550 1 C s 109 6.103587 4 C s
39 -4.046109 2 C s 14 -3.344072 1 C s
44 -2.884566 2 C px 43 -2.676848 2 C s
80 2.159410 3 Cl s 6 -1.762727 1 C s
78 -1.658313 3 Cl py 64 -1.444776 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.992430D-01
MO Center= 4.8D-01, 3.3D-01, 4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.678816 4 C s 10 3.417097 1 C s
43 -2.900904 2 C s 138 -2.176460 6 H s
80 2.077924 3 Cl s 77 -2.064795 3 Cl px
148 1.787404 7 H s 137 -1.765086 6 H s
110 1.735515 4 C px 16 -1.625204 1 C py
Vector 61 Occ=0.000000D+00 E= 5.068904D-01
MO Center= -2.6D-01, -7.2D-02, 3.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.320448 2 C s 39 -11.366734 2 C s
14 -8.964779 1 C s 10 8.832960 1 C s
109 -8.221867 4 C s 46 7.546731 2 C pz
80 -5.853316 3 Cl s 178 3.624061 10 H s
44 -3.450110 2 C px 35 3.243715 2 C s
Vector 62 Occ=0.000000D+00 E= 5.237870D-01
MO Center= 2.6D-02, -3.3D-01, -2.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.765971 2 C s 14 -12.022539 1 C s
80 -5.431132 3 Cl s 105 -4.155481 4 C s
109 3.166991 4 C s 15 -2.534288 1 C px
44 -2.293802 2 C px 177 -2.279744 10 H s
178 -2.285789 10 H s 10 2.110045 1 C s
Vector 63 Occ=0.000000D+00 E= 5.277083D-01
MO Center= 3.8D-01, -4.0D-01, 8.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -7.408237 2 C s 14 7.136399 1 C s
44 3.873319 2 C px 105 3.772184 4 C s
109 -3.346316 4 C s 111 -2.376587 4 C py
45 -2.038015 2 C py 35 1.912785 2 C s
107 1.901620 4 C py 10 -1.644005 1 C s
Vector 64 Occ=0.000000D+00 E= 5.435560D-01
MO Center= 2.3D-01, -1.0D+00, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.028601 4 C s 109 -5.832534 4 C s
138 3.038221 6 H s 43 2.707309 2 C s
101 -2.229654 4 C s 110 -1.963914 4 C px
45 -1.688677 2 C py 16 1.577222 1 C py
64 -1.474815 3 Cl s 122 -1.397703 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.540094D-01
MO Center= -3.3D-01, -3.9D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.851116 2 C s 10 -6.342259 1 C s
14 3.484213 1 C s 177 -3.059031 10 H s
35 -2.708485 2 C s 80 -2.375508 3 Cl s
43 2.337189 2 C s 158 -2.205351 8 H s
16 -1.938104 1 C py 12 1.926860 1 C py
Vector 66 Occ=0.000000D+00 E= 5.729486D-01
MO Center= -1.5D-01, -8.4D-01, -7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -7.117248 4 C s 80 6.766895 3 Cl s
10 -6.120839 1 C s 14 -5.807161 1 C s
64 -4.174478 3 Cl s 39 4.135514 2 C s
127 3.300387 5 H s 15 -2.341116 1 C px
137 2.276179 6 H s 46 -1.905261 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.773255D-01
MO Center= -7.6D-01, -7.9D-01, -7.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.509617 2 C s 14 -9.241474 1 C s
39 -6.951335 2 C s 10 -4.388809 1 C s
109 -4.259736 4 C s 167 3.411451 9 H s
44 -2.597702 2 C px 13 2.077444 1 C pz
15 -1.798580 1 C px 35 1.792023 2 C s
Vector 68 Occ=0.000000D+00 E= 5.847367D-01
MO Center= 2.8D-02, -9.7D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.626850 2 C s 105 -4.711489 4 C s
10 4.611239 1 C s 137 2.437933 6 H s
80 -2.310418 3 Cl s 128 -2.185864 5 H s
168 2.103528 9 H s 147 -1.989514 7 H s
14 -1.969675 1 C s 39 1.948829 2 C s
Vector 69 Occ=0.000000D+00 E= 5.921717D-01
MO Center= -1.1D+00, 8.2D-02, -5.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.057286 2 C s 10 -5.055031 1 C s
14 -4.469998 1 C s 39 3.187409 2 C s
147 3.192677 7 H s 105 -2.887589 4 C s
148 -2.769450 7 H s 12 -2.674715 1 C py
177 -2.082318 10 H s 15 -2.066847 1 C px
Vector 70 Occ=0.000000D+00 E= 6.109557D-01
MO Center= -1.2D+00, -6.9D-01, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.030170 2 C s 14 6.532459 1 C s
43 -4.228038 2 C s 157 -3.851235 8 H s
80 -3.623558 3 Cl s 13 3.067317 1 C pz
158 2.917847 8 H s 44 2.839809 2 C px
15 2.739817 1 C px 105 -2.576975 4 C s
Vector 71 Occ=0.000000D+00 E= 6.125310D-01
MO Center= -6.2D-01, -2.0D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.717354 4 C s 43 4.335556 2 C s
105 -3.739104 4 C s 14 -3.202694 1 C s
80 2.684098 3 Cl s 110 2.477407 4 C px
127 2.252597 5 H s 44 -2.223197 2 C px
167 -2.167544 9 H s 12 -2.109091 1 C py
Vector 72 Occ=0.000000D+00 E= 6.207175D-01
MO Center= 1.9D-01, -6.2D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.808042 2 C s 109 -4.721766 4 C s
14 3.825215 1 C s 137 -3.144666 6 H s
106 2.283802 4 C px 64 -2.159627 3 Cl s
167 -2.152764 9 H s 40 -1.894139 2 C px
44 1.861573 2 C px 110 1.590234 4 C px
Vector 73 Occ=0.000000D+00 E= 6.302340D-01
MO Center= -1.8D-01, -2.5D-01, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.130428 2 C s 39 15.227104 2 C s
14 -12.938068 1 C s 109 -10.664372 4 C s
10 -9.839258 1 C s 177 -5.742148 10 H s
64 -5.001766 3 Cl s 105 -4.261117 4 C s
35 -3.231230 2 C s 11 -3.180033 1 C px
Vector 74 Occ=0.000000D+00 E= 6.585384D-01
MO Center= 1.4D-01, -1.1D+00, -3.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.439180 2 C s 14 -9.845111 1 C s
80 -4.216226 3 Cl s 44 -3.099638 2 C px
127 2.939002 5 H s 137 -2.930351 6 H s
110 2.700701 4 C px 46 2.378147 2 C pz
106 2.322168 4 C px 10 -2.002665 1 C s
Vector 75 Occ=0.000000D+00 E= 6.698761D-01
MO Center= -2.6D-01, -1.6D-01, -3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.676078 2 C s 109 -12.066205 4 C s
10 10.503948 1 C s 64 -7.982183 3 Cl s
157 -4.658545 8 H s 40 3.484604 2 C px
177 -3.348832 10 H s 167 -2.954689 9 H s
63 2.842660 3 Cl s 147 -2.697892 7 H s
Vector 76 Occ=0.000000D+00 E= 6.927463D-01
MO Center= 5.9D-02, -5.8D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -10.566416 4 C s 105 10.098432 4 C s
39 -8.629335 2 C s 80 8.272935 3 Cl s
45 -5.134547 2 C py 41 4.451965 2 C py
107 4.379766 4 C py 10 -3.884977 1 C s
64 -3.866453 3 Cl s 40 -2.886140 2 C px
Vector 77 Occ=0.000000D+00 E= 7.342088D-01
MO Center= -4.9D-01, -2.4D-01, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.609058 2 C s 80 -10.903073 3 Cl s
109 -10.507506 4 C s 14 9.342699 1 C s
39 -6.641365 2 C s 46 4.235598 2 C pz
64 4.086069 3 Cl s 157 -4.046396 8 H s
105 3.830344 4 C s 111 -2.873105 4 C py
Vector 78 Occ=0.000000D+00 E= 7.405123D-01
MO Center= -5.4D-01, -5.1D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.610854 2 C s 39 -18.156977 2 C s
14 -13.674315 1 C s 109 -9.620141 4 C s
10 9.381254 1 C s 105 5.120153 4 C s
35 4.834044 2 C s 40 3.473858 2 C px
11 3.123731 1 C px 15 -2.970631 1 C px
Vector 79 Occ=0.000000D+00 E= 7.950647D-01
MO Center= -1.6D-01, -2.8D-02, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.401447 2 C s 39 -9.687191 2 C s
14 -8.815931 1 C s 10 4.601163 1 C s
80 -3.042769 3 Cl s 35 2.711053 2 C s
105 2.666054 4 C s 64 2.121870 3 Cl s
11 1.996431 1 C px 15 -1.966089 1 C px
Vector 80 Occ=0.000000D+00 E= 8.096031D-01
MO Center= -2.2D-01, -5.4D-01, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.327414 2 C s 39 -4.051693 2 C s
109 -3.760630 4 C s 105 3.232491 4 C s
14 -2.789437 1 C s 106 2.507701 4 C px
40 -2.235085 2 C px 12 -2.149603 1 C py
136 -1.857340 6 H s 107 1.607636 4 C py
Vector 81 Occ=0.000000D+00 E= 8.543539D-01
MO Center= -3.5D-01, -4.1D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.032790 1 C s 43 4.791895 2 C s
14 -4.649099 1 C s 39 -3.641827 2 C s
105 -2.110317 4 C s 6 -1.695893 1 C s
11 1.211699 1 C px 15 -1.094706 1 C px
101 1.090491 4 C s 110 -1.059783 4 C px
Vector 82 Occ=0.000000D+00 E= 8.767408D-01
MO Center= 2.1D-01, 2.3D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.926913 3 Cl s 39 -6.353190 2 C s
43 6.113789 2 C s 80 -4.080269 3 Cl s
63 -2.947518 3 Cl s 105 -2.787152 4 C s
10 2.551589 1 C s 90 -1.861014 3 Cl dxx
35 1.581136 2 C s 109 1.514005 4 C s
Vector 83 Occ=0.000000D+00 E= 9.079521D-01
MO Center= -4.6D-01, -7.7D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.460423 2 C s 10 -2.097405 1 C s
109 -2.076531 4 C s 40 -2.036349 2 C px
39 1.809199 2 C s 106 1.603015 4 C px
44 1.554556 2 C px 136 -1.432017 6 H s
14 1.420498 1 C s 41 1.397533 2 C py
Vector 84 Occ=0.000000D+00 E= 9.536610D-01
MO Center= -4.8D-01, -9.0D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.653494 1 C s 43 -5.630681 2 C s
109 4.143334 4 C s 39 -2.747080 2 C s
40 2.530521 2 C px 106 -1.716273 4 C px
11 1.550785 1 C px 80 1.452374 3 Cl s
6 -1.436849 1 C s 136 1.367664 6 H s
Vector 85 Occ=0.000000D+00 E= 9.819579D-01
MO Center= 2.6D-01, -1.2D+00, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.321135 2 C s 39 -3.886153 2 C s
109 -3.878161 4 C s 105 3.837054 4 C s
64 3.063770 3 Cl s 10 -2.871796 1 C s
40 -1.462916 2 C px 106 -1.427524 4 C px
35 1.192184 2 C s 42 -1.169432 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.013383D+00
MO Center= -3.6D-01, -5.2D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.522332 2 C s 42 4.721042 2 C pz
105 -4.634698 4 C s 41 -3.472685 2 C py
43 -3.284615 2 C s 106 2.716770 4 C px
40 -2.631690 2 C px 176 2.569331 10 H s
177 2.059759 10 H s 13 -1.584964 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.035076D+00
MO Center= -2.9D-01, -8.8D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.549550 3 Cl s 10 3.478345 1 C s
39 -3.445808 2 C s 43 3.208832 2 C s
105 2.738043 4 C s 41 1.902511 2 C py
107 1.793064 4 C py 14 -1.641505 1 C s
46 1.639900 2 C pz 6 -1.535473 1 C s
Vector 88 Occ=0.000000D+00 E= 1.062197D+00
MO Center= -1.1D-01, -5.5D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.217864 2 C s 64 -5.997212 3 Cl s
43 -2.875441 2 C s 14 2.853067 1 C s
35 -1.989158 2 C s 63 1.933286 3 Cl s
46 -1.669833 2 C pz 109 1.646818 4 C s
177 -1.432792 10 H s 41 1.391431 2 C py
Vector 89 Occ=0.000000D+00 E= 1.090367D+00
MO Center= -7.1D-01, -4.7D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.992152 2 C s 105 -4.463227 4 C s
14 -2.660997 1 C s 109 -2.554323 4 C s
39 2.142067 2 C s 12 -1.795255 1 C py
107 -1.474852 4 C py 80 -1.449310 3 Cl s
101 1.422452 4 C s 46 1.394870 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.104368D+00
MO Center= -3.3D-01, -9.7D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.021619 4 C s 39 2.502396 2 C s
64 -2.377265 3 Cl s 105 -2.185140 4 C s
40 1.977359 2 C px 41 -1.851048 2 C py
12 1.537076 1 C py 146 -1.493598 7 H s
128 -1.266752 5 H s 14 -1.244595 1 C s
Vector 91 Occ=0.000000D+00 E= 1.155322D+00
MO Center= -8.1D-01, -4.5D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.220537 2 C pz 13 4.111173 1 C pz
10 2.628508 1 C s 39 -1.763791 2 C s
176 -1.515541 10 H s 166 1.475930 9 H s
17 -1.448360 1 C pz 105 1.447632 4 C s
46 1.373673 2 C pz 108 1.375537 4 C pz
Vector 92 Occ=0.000000D+00 E= 1.184129D+00
MO Center= -9.1D-01, -3.6D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.319368 2 C s 39 7.498373 2 C s
14 -5.794951 1 C s 10 -5.453593 1 C s
105 -4.273830 4 C s 64 -3.976080 3 Cl s
109 -3.260103 4 C s 27 2.549777 1 C dyy
44 -2.555860 2 C px 6 2.524333 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200198D+00
MO Center= -2.5D-01, -6.1D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.888616 2 C s 41 4.403713 2 C py
101 3.286557 4 C s 39 -3.013770 2 C s
109 -2.791334 4 C s 12 -2.678614 1 C py
105 -2.422761 4 C s 119 2.358544 4 C dxx
122 2.087330 4 C dyy 45 -1.980232 2 C py
Vector 94 Occ=0.000000D+00 E= 1.216450D+00
MO Center= -4.2D-01, -8.5D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.815900 2 C s 64 -3.603483 3 Cl s
10 -3.342494 1 C s 39 2.493116 2 C s
109 -2.257918 4 C s 105 -1.983736 4 C s
41 1.888079 2 C py 14 1.722815 1 C s
13 1.696140 1 C pz 119 1.631401 4 C dxx
Vector 95 Occ=0.000000D+00 E= 1.236945D+00
MO Center= -4.9D-01, -7.2D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.072808 4 C s 43 -4.866294 2 C s
101 -3.672797 4 C s 10 -2.879555 1 C s
119 -2.667842 4 C dxx 124 -2.458947 4 C dzz
46 -2.434656 2 C pz 109 2.063492 4 C s
6 1.725598 1 C s 122 -1.661785 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.274908D+00
MO Center= -3.0D-01, -9.3D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.175423 2 C s 105 -9.963521 4 C s
39 9.302476 2 C s 14 -5.081389 1 C s
107 -4.117598 4 C py 10 -3.616048 1 C s
106 2.408845 4 C px 41 -2.333376 2 C py
178 -2.215314 10 H s 101 2.179626 4 C s
Vector 97 Occ=0.000000D+00 E= 1.284498D+00
MO Center= -6.1D-01, -7.4D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.199554 1 C s 109 4.815056 4 C s
105 -4.712500 4 C s 43 -3.752526 2 C s
11 3.509033 1 C px 6 -3.155595 1 C s
29 -3.004912 1 C dzz 40 2.577555 2 C px
27 -2.175613 1 C dyy 35 -2.102510 2 C s
Vector 98 Occ=0.000000D+00 E= 1.315115D+00
MO Center= -4.7D-02, -8.2D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.013812 2 C px 10 3.918975 1 C s
43 -3.274808 2 C s 109 3.035771 4 C s
105 -2.770722 4 C s 39 2.536240 2 C s
11 2.446076 1 C px 107 -2.019090 4 C py
64 -1.761754 3 Cl s 127 -1.750253 5 H s
Vector 99 Occ=0.000000D+00 E= 1.333704D+00
MO Center= -8.9D-01, -4.8D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.021937 4 C s 40 -2.904943 2 C px
64 -2.801998 3 Cl s 41 2.738906 2 C py
10 -2.656311 1 C s 107 2.488139 4 C py
44 2.356152 2 C px 80 2.262121 3 Cl s
14 2.242295 1 C s 43 -2.043531 2 C s
Vector 100 Occ=0.000000D+00 E= 1.342157D+00
MO Center= -6.1D-01, -6.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.737082 2 C s 39 -6.231709 2 C s
109 -5.854613 4 C s 14 -3.683646 1 C s
105 3.284968 4 C s 41 2.474935 2 C py
58 2.315976 2 C dzz 35 2.213410 2 C s
106 -1.898966 4 C px 45 -1.853312 2 C py
Vector 101 Occ=0.000000D+00 E= 1.379940D+00
MO Center= -1.0D+00, -3.4D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.141081 1 C s 39 -2.466690 2 C s
119 2.416830 4 C dxx 136 -2.309236 6 H s
10 -2.050589 1 C s 11 1.940035 1 C px
101 1.908663 4 C s 40 -1.736232 2 C px
24 1.631711 1 C dxx 109 1.556415 4 C s
Vector 102 Occ=0.000000D+00 E= 1.397294D+00
MO Center= -2.0D-01, -5.1D-01, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.097179 2 C s 10 2.365648 1 C s
6 -2.091735 1 C s 24 -1.975186 1 C dxx
146 1.556092 7 H s 58 -1.443615 2 C dzz
25 1.415224 1 C dxy 57 -1.416957 2 C dyz
27 -1.377578 1 C dyy 64 -1.383962 3 Cl s
Vector 103 Occ=0.000000D+00 E= 1.422106D+00
MO Center= -5.5D-01, -6.0D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.241701 2 C s 10 -4.583142 1 C s
80 -3.144410 3 Cl s 146 -3.044419 7 H s
6 2.970031 1 C s 27 2.738173 1 C dyy
101 2.607954 4 C s 119 2.532330 4 C dxx
177 -2.289839 10 H s 105 -2.261502 4 C s
Vector 104 Occ=0.000000D+00 E= 1.450364D+00
MO Center= -1.0D-01, -9.3D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.548871 2 C s 6 3.891689 1 C s
40 3.739503 2 C px 10 -3.418377 1 C s
29 3.368546 1 C dzz 24 3.230996 1 C dxx
39 -2.925672 2 C s 44 -2.324877 2 C px
14 -2.248903 1 C s 122 -2.084037 4 C dyy
Vector 105 Occ=0.000000D+00 E= 1.480356D+00
MO Center= -6.6D-01, -1.8D-01, -9.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.327884 2 C s 109 -6.639625 4 C s
39 5.560172 2 C s 14 -3.951249 1 C s
177 -3.593702 10 H s 80 -3.322222 3 Cl s
28 -2.330087 1 C dyz 10 -2.128962 1 C s
166 1.730590 9 H s 156 -1.470332 8 H s
Vector 106 Occ=0.000000D+00 E= 1.492617D+00
MO Center= -1.8D-01, -9.5D-01, -4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.047762 2 C s 43 -6.974442 2 C s
109 3.796456 4 C s 56 -2.356141 2 C dyy
126 2.309723 5 H s 35 -2.280120 2 C s
12 2.214801 1 C py 121 2.115380 4 C dxz
120 -2.034301 4 C dxy 146 -2.021220 7 H s
Vector 107 Occ=0.000000D+00 E= 1.501723D+00
MO Center= -9.2D-01, -8.5D-01, -6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.121015 2 C s 10 4.792053 1 C s
109 -4.774336 4 C s 105 3.846824 4 C s
156 3.773171 8 H s 39 -3.251456 2 C s
35 3.115690 2 C s 176 -2.931420 10 H s
101 -2.670049 4 C s 13 -2.539368 1 C pz
Vector 108 Occ=0.000000D+00 E= 1.509677D+00
MO Center= -3.7D-02, -7.9D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.523412 1 C s 14 -4.952744 1 C s
105 -4.080138 4 C s 39 -3.979209 2 C s
109 3.471416 4 C s 6 -3.099283 1 C s
166 2.974116 9 H s 29 -2.700360 1 C dzz
27 -2.477406 1 C dyy 40 2.277725 2 C px
Vector 109 Occ=0.000000D+00 E= 1.528846D+00
MO Center= -3.7D-01, -1.1D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.973596 2 C s 10 8.332235 1 C s
39 -6.548408 2 C s 6 -4.211114 1 C s
35 3.319723 2 C s 14 -3.142901 1 C s
29 -3.157958 1 C dzz 80 -3.014692 3 Cl s
105 2.984878 4 C s 58 2.903884 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.580397D+00
MO Center= -2.1D-01, -7.8D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.765748 4 C s 14 4.365197 1 C s
109 -3.973299 4 C s 122 -2.862699 4 C dyy
57 2.696601 2 C dyz 124 -2.663989 4 C dzz
166 2.438881 9 H s 26 -2.315587 1 C dxz
28 -2.130414 1 C dyz 123 1.892937 4 C dyz
Vector 111 Occ=0.000000D+00 E= 1.592941D+00
MO Center= -8.1D-01, -4.3D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.103419 2 C s 10 -10.318806 1 C s
43 -8.976013 2 C s 109 6.435712 4 C s
35 -4.644806 2 C s 105 -4.449100 4 C s
58 -4.076813 2 C dzz 53 -3.947921 2 C dxx
56 -3.910094 2 C dyy 157 2.918897 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619068D+00
MO Center= -7.1D-01, -3.1D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.219159 2 C s 105 -5.529436 4 C s
10 4.052702 1 C s 39 3.753511 2 C s
176 -3.330433 10 H s 55 -3.230154 2 C dxz
26 -2.898998 1 C dxz 177 -2.791609 10 H s
14 -2.558691 1 C s 109 -2.566564 4 C s
Vector 113 Occ=0.000000D+00 E= 1.634322D+00
MO Center= -1.0D+00, -3.3D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.884741 2 C s 14 9.970619 1 C s
43 -9.501359 2 C s 105 -6.125193 4 C s
35 -5.832785 2 C s 58 -4.837529 2 C dzz
176 4.234685 10 H s 56 -3.587119 2 C dyy
109 3.367138 4 C s 53 -3.335818 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.722839D+00
MO Center= -4.1D-01, -8.8D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.673019 1 C s 136 -4.844060 6 H s
64 4.515430 3 Cl s 109 4.393996 4 C s
6 -4.330019 1 C s 119 4.259572 4 C dxx
27 -3.912748 1 C dyy 43 -3.400170 2 C s
146 3.213584 7 H s 39 -2.934654 2 C s
Vector 115 Occ=0.000000D+00 E= 1.762795D+00
MO Center= -1.5D-01, -5.2D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.751701 1 C s 80 -4.323619 3 Cl s
126 -4.187870 5 H s 54 3.381301 2 C dxy
101 3.327614 4 C s 64 3.246504 3 Cl s
6 3.168334 1 C s 43 3.055636 2 C s
53 -2.981894 2 C dxx 120 2.673503 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.821496D+00
MO Center= 3.4D-01, 5.2D-01, 4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.208816 3 Cl s 39 -6.173885 2 C s
80 -5.794234 3 Cl s 95 -4.641620 3 Cl dzz
90 -4.608709 3 Cl dxx 93 -4.617918 3 Cl dyy
35 2.948553 2 C s 53 2.704762 2 C dxx
109 2.495173 4 C s 58 2.269821 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.351887D+00
MO Center= 3.8D-01, 7.8D-01, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.078592 4 C s 14 -1.867069 1 C s
74 -1.683356 3 Cl px 71 1.513516 3 Cl px
75 1.192674 3 Cl py 72 -1.064087 3 Cl py
77 0.997534 3 Cl px 43 -0.902703 2 C s
44 -0.877962 2 C px 78 -0.755784 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.370370D+00
MO Center= 4.8D-01, 9.3D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.103613 2 C s 39 -2.565443 2 C s
76 1.618802 3 Cl pz 73 -1.452084 3 Cl pz
80 -1.248639 3 Cl s 10 1.083688 1 C s
105 1.067329 4 C s 74 -1.051667 3 Cl px
109 -1.054852 4 C s 75 -1.030029 3 Cl py
Vector 119 Occ=0.000000D+00 E= 2.453016D+00
MO Center= 4.1D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.258500 2 C s 39 3.099572 2 C s
14 -2.604415 1 C s 10 -2.084775 1 C s
105 -1.771765 4 C s 109 -1.208319 4 C s
85 1.069581 3 Cl dxy 6 0.879538 1 C s
46 0.812283 2 C pz 176 -0.728946 10 H s
Vector 120 Occ=0.000000D+00 E= 2.471999D+00
MO Center= 4.5D-01, 8.7D-01, 5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.601642 2 C s 105 -2.067889 4 C s
109 -1.815834 4 C s 10 1.315495 1 C s
80 -1.011165 3 Cl s 107 -0.916682 4 C py
86 -0.855381 3 Cl dxz 40 0.766303 2 C px
101 0.735980 4 C s 46 0.730397 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.484288D+00
MO Center= 4.3D-01, 7.3D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.907366 3 Cl s 75 1.488951 3 Cl py
109 -1.371044 4 C s 76 1.270529 3 Cl pz
42 1.247715 2 C pz 45 -1.113880 2 C py
72 -1.109289 3 Cl py 39 0.927905 2 C s
73 -0.931085 3 Cl pz 88 -0.775149 3 Cl dyz
Vector 122 Occ=0.000000D+00 E= 2.534261D+00
MO Center= 1.3D-01, 5.6D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.576846 2 C s 10 1.549130 1 C s
40 1.537332 2 C px 39 -1.509724 2 C s
86 -1.116380 3 Cl dxz 126 1.055778 5 H s
156 -1.047360 8 H s 101 -1.033244 4 C s
136 0.942920 6 H s 92 0.900547 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.580937D+00
MO Center= 4.1D-01, 6.2D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.535999 2 C s 39 -3.103321 2 C s
14 -3.034926 1 C s 109 -1.994210 4 C s
41 1.161141 2 C py 46 -0.933179 2 C pz
105 0.925079 4 C s 136 -0.894697 6 H s
177 -0.849592 10 H s 95 -0.838730 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.643843D+00
MO Center= -9.3D-01, -2.2D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.760541 2 C s 39 -2.774350 2 C s
176 2.680861 10 H s 146 -2.595660 7 H s
109 -2.451427 4 C s 156 2.101629 8 H s
13 -1.925897 1 C pz 14 -1.680480 1 C s
42 1.673376 2 C pz 166 -1.434887 9 H s
Vector 125 Occ=0.000000D+00 E= 2.735157D+00
MO Center= 1.6D-01, 1.0D-01, 9.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.959270 3 Cl s 43 -3.030452 2 C s
39 -2.488312 2 C s 136 -1.972227 6 H s
14 1.681841 1 C s 166 1.615823 9 H s
94 1.361239 3 Cl dyz 42 -1.276406 2 C pz
90 -1.216885 3 Cl dxx 88 -1.093150 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.742470D+00
MO Center= -1.3D-01, -6.0D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.572950 3 Cl s 109 4.217535 4 C s
43 -2.841582 2 C s 166 -2.403055 9 H s
126 2.350719 5 H s 136 2.282765 6 H s
39 -1.919589 2 C s 101 -1.435226 4 C s
63 -1.419969 3 Cl s 41 -1.375810 2 C py
Vector 127 Occ=0.000000D+00 E= 2.766670D+00
MO Center= 1.1D-01, -1.3D+00, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.154852 5 H s 64 -1.696105 3 Cl s
14 1.621380 1 C s 166 1.592440 9 H s
128 -1.415023 5 H s 106 1.290516 4 C px
108 -1.250043 4 C pz 110 -1.214580 4 C px
44 1.161177 2 C px 125 -1.146377 5 H s
Vector 128 Occ=0.000000D+00 E= 2.855758D+00
MO Center= -2.6D-01, -4.3D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.082939 6 H s 146 -2.981146 7 H s
14 -1.869222 1 C s 43 1.791419 2 C s
12 1.774895 1 C py 106 -1.554334 4 C px
101 -1.413031 4 C s 10 1.373107 1 C s
39 -1.365520 2 C s 110 1.092234 4 C px
Vector 129 Occ=0.000000D+00 E= 2.871777D+00
MO Center= 2.4D-01, -1.2D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.318794 1 C s 136 -1.452611 6 H s
110 -1.400139 4 C px 106 1.375561 4 C px
126 1.335370 5 H s 176 -1.271314 10 H s
104 -1.233238 4 C pz 138 1.194211 6 H s
14 -1.146061 1 C s 166 -1.148711 9 H s
Vector 130 Occ=0.000000D+00 E= 2.924402D+00
MO Center= -2.0D-01, -2.6D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.944785 10 H s 156 -2.396280 8 H s
35 -1.694692 2 C s 42 1.672956 2 C pz
41 -1.655888 2 C py 126 -1.652408 5 H s
184 1.487971 10 H pz 178 -1.399788 10 H s
175 -1.313819 10 H s 43 1.296132 2 C s
Vector 131 Occ=0.000000D+00 E= 2.978057D+00
MO Center= -5.8D-01, -8.4D-01, -4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.095360 2 C s 14 5.909331 1 C s
166 3.185507 9 H s 156 2.595851 8 H s
10 -2.287565 1 C s 109 2.262055 4 C s
6 -1.903783 1 C s 136 1.908399 6 H s
101 -1.848002 4 C s 146 1.773410 7 H s
Vector 132 Occ=0.000000D+00 E= 3.032933D+00
MO Center= -3.6D-01, -7.3D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.492347 1 C s 156 -2.180102 8 H s
126 2.085437 5 H s 105 -1.266710 4 C s
122 -1.098885 4 C dyy 123 1.006811 4 C dyz
36 0.927396 2 C px 106 0.929612 4 C px
166 -0.795747 9 H s 101 -0.786821 4 C s
Vector 133 Occ=0.000000D+00 E= 3.143301D+00
MO Center= -5.0D-01, -5.8D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.525132 7 H s 105 -1.968052 4 C s
136 1.890762 6 H s 10 -1.512163 1 C s
109 1.485174 4 C s 43 -1.405509 2 C s
12 -1.263644 1 C py 120 0.776103 4 C dxy
126 0.740324 5 H s 25 0.735079 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.209163D+00
MO Center= -1.1D+00, -5.2D-01, -5.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.721474 2 C s 166 -2.288503 9 H s
176 1.476837 10 H s 156 1.263166 8 H s
28 1.255805 1 C dyz 13 -1.238491 1 C pz
42 1.129650 2 C pz 26 1.048455 1 C dxz
80 -0.900219 3 Cl s 17 0.875536 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.236745D+00
MO Center= -7.8D-01, -4.8D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.878549 2 C s 109 -1.867109 4 C s
156 1.649962 8 H s 14 -1.632080 1 C s
39 -1.194466 2 C s 146 -1.197916 7 H s
176 -0.978599 10 H s 26 0.872537 1 C dxz
58 0.816574 2 C dzz 42 -0.765809 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.267045D+00
MO Center= 2.4D-01, -1.5D+00, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.449629 5 H s 43 2.136592 2 C s
105 -1.593342 4 C s 121 1.328189 4 C dxz
120 -1.278103 4 C dxy 123 1.109009 4 C dyz
64 -0.941503 3 Cl s 115 -0.928991 4 C dxz
156 0.842128 8 H s 117 -0.829954 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.301420D+00
MO Center= 2.9D-01, -1.3D+00, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.005472 1 C s 39 -2.272006 2 C s
109 1.743514 4 C s 40 1.583132 2 C px
176 -1.507382 10 H s 42 -1.404397 2 C pz
136 1.331153 6 H s 106 -1.302388 4 C px
43 -1.250298 2 C s 120 -1.185788 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.357564D+00
MO Center= 1.6D-01, -9.2D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.312718 2 C s 109 -1.825747 4 C s
10 -1.598732 1 C s 41 -1.462410 2 C py
42 -1.446038 2 C pz 40 -1.399550 2 C px
35 1.390063 2 C s 80 -1.383667 3 Cl s
123 1.241578 4 C dyz 101 -1.215753 4 C s
Vector 139 Occ=0.000000D+00 E= 3.404124D+00
MO Center= -9.4D-03, -1.1D+00, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.761435 4 C s 10 -2.934431 1 C s
39 -1.915664 2 C s 109 -1.915109 4 C s
43 1.274999 2 C s 137 1.224232 6 H s
120 -1.045777 4 C dxy 106 -1.021462 4 C px
11 -1.007754 1 C px 41 0.998553 2 C py
Vector 140 Occ=0.000000D+00 E= 3.423824D+00
MO Center= -7.0D-01, -5.2D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.311463 1 C s 39 -2.919824 2 C s
43 -2.599193 2 C s 11 2.374636 1 C px
6 -2.315259 1 C s 109 2.008740 4 C s
146 1.990830 7 H s 126 -1.919468 5 H s
27 -1.764064 1 C dyy 29 -1.745727 1 C dzz
Vector 141 Occ=0.000000D+00 E= 3.438778D+00
MO Center= 4.4D-03, -6.6D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.391943 2 C s 105 -1.813254 4 C s
6 -1.706857 1 C s 156 1.569029 8 H s
53 1.490225 2 C dxx 35 1.322432 2 C s
41 -1.246429 2 C py 109 -1.250208 4 C s
146 1.213191 7 H s 24 -1.189986 1 C dxx
Vector 142 Occ=0.000000D+00 E= 3.496455D+00
MO Center= -5.0D-01, -5.2D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.411037 6 H s 101 2.225075 4 C s
41 1.919222 2 C py 39 1.712850 2 C s
119 1.709812 4 C dxx 43 1.687770 2 C s
126 -1.407797 5 H s 109 -1.381901 4 C s
57 1.374615 2 C dyz 25 -1.295098 1 C dxy
Vector 143 Occ=0.000000D+00 E= 3.520185D+00
MO Center= -8.9D-01, -5.0D-01, -4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.076726 2 C s 43 -2.614222 2 C s
42 2.444908 2 C pz 105 -2.389227 4 C s
176 2.178346 10 H s 26 -1.680136 1 C dxz
10 -1.591764 1 C s 109 1.295729 4 C s
41 -1.226212 2 C py 35 -1.154353 2 C s
Vector 144 Occ=0.000000D+00 E= 3.528600D+00
MO Center= -7.5D-01, -3.6D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.969999 1 C s 40 2.556966 2 C px
39 -2.512948 2 C s 11 2.307884 1 C px
53 -1.540122 2 C dxx 42 1.411515 2 C pz
7 1.311455 1 C px 24 1.235526 1 C dxx
109 1.201666 4 C s 14 -1.183141 1 C s
Vector 145 Occ=0.000000D+00 E= 3.566680D+00
MO Center= -6.7D-01, -5.4D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.681454 4 C s 109 -2.372641 4 C s
40 -1.891705 2 C px 41 1.748308 2 C py
39 -1.722169 2 C s 107 1.659803 4 C py
176 -1.658238 10 H s 156 -1.574196 8 H s
57 -1.470998 2 C dyz 14 1.454685 1 C s
Vector 146 Occ=0.000000D+00 E= 3.581991D+00
MO Center= -3.8D-01, -5.8D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.198535 2 C s 105 -2.384311 4 C s
109 1.995833 4 C s 41 -1.836004 2 C py
55 1.430324 2 C dxz 10 -1.356607 1 C s
106 1.329485 4 C px 102 1.285330 4 C px
43 -1.272578 2 C s 9 1.237305 1 C pz
Vector 147 Occ=0.000000D+00 E= 3.636382D+00
MO Center= -8.6D-02, -5.5D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.521342 2 C dxy 105 -2.419168 4 C s
43 2.385987 2 C s 55 2.053170 2 C dxz
107 -1.810802 4 C py 39 1.748324 2 C s
25 -1.483312 1 C dxy 103 -1.190831 4 C py
48 1.144212 2 C dxy 80 -1.117459 3 Cl s
Vector 148 Occ=0.000000D+00 E= 3.661358D+00
MO Center= -4.5D-01, -4.0D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -3.368688 10 H s 6 3.106717 1 C s
166 -2.818106 9 H s 43 2.746317 2 C s
35 2.133902 2 C s 156 -2.048641 8 H s
14 -1.947510 1 C s 146 -1.930627 7 H s
27 1.902716 1 C dyy 29 1.839831 1 C dzz
Vector 149 Occ=0.000000D+00 E= 3.687084D+00
MO Center= -1.1D+00, -3.6D-01, -5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.669134 8 H s 9 -2.905614 1 C pz
43 -2.620178 2 C s 13 -2.347846 1 C pz
166 -1.899724 9 H s 28 1.766874 1 C dyz
146 -1.596587 7 H s 57 -1.516994 2 C dyz
27 1.384638 1 C dyy 164 -1.362004 8 H pz
Vector 150 Occ=0.000000D+00 E= 3.711357D+00
MO Center= -7.3D-01, -4.5D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.146973 2 C s 126 -2.658651 5 H s
166 -2.662603 9 H s 146 2.613794 7 H s
8 -2.513335 1 C py 109 -1.961425 4 C s
12 -1.716700 1 C py 25 1.668923 1 C dxy
28 1.511339 1 C dyz 101 1.408215 4 C s
Vector 151 Occ=0.000000D+00 E= 3.741944D+00
MO Center= -3.8D-01, -5.7D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.666501 2 C s 14 -3.702547 1 C s
109 -3.377524 4 C s 101 2.776483 4 C s
176 -2.630092 10 H s 136 -2.376065 6 H s
119 2.225518 4 C dxx 58 2.104291 2 C dzz
146 -1.950891 7 H s 54 1.935222 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816400D+00
MO Center= -1.7D+00, -4.5D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.653361 7 H pz 160 -0.602060 8 H py
14 -0.592196 1 C s 170 0.550790 9 H py
173 -0.537379 9 H py 154 -0.523750 7 H pz
166 -0.517086 9 H s 171 -0.512085 9 H pz
119 -0.467025 4 C dxx 146 -0.449608 7 H s
Vector 153 Occ=0.000000D+00 E= 3.830907D+00
MO Center= -1.8D-01, -1.1D+00, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.226116 6 H s 102 -2.825371 4 C px
43 -2.419426 2 C s 146 -2.172161 7 H s
109 2.149253 4 C s 119 -2.129877 4 C dxx
120 2.054021 4 C dxy 123 -1.648668 4 C dyz
126 -1.633037 5 H s 39 1.488021 2 C s
Vector 154 Occ=0.000000D+00 E= 3.927223D+00
MO Center= -3.2D-01, -1.2D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.423341 2 C s 39 1.114209 2 C s
14 -1.060046 1 C s 109 -0.829768 4 C s
25 -0.824546 1 C dxy 136 0.732643 6 H s
102 -0.728415 4 C px 176 -0.691042 10 H s
105 -0.643454 4 C s 8 0.614170 1 C py
Vector 155 Occ=0.000000D+00 E= 3.957935D+00
MO Center= 2.2D-01, -1.2D+00, -4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.641937 1 C s 43 -2.295532 2 C s
105 1.153816 4 C s 11 -0.980093 1 C px
15 0.845095 1 C px 146 -0.775249 7 H s
57 0.735723 2 C dyz 44 0.709606 2 C px
40 -0.683662 2 C px 140 0.668453 6 H py
Vector 156 Occ=0.000000D+00 E= 3.971810D+00
MO Center= 2.9D-01, -2.0D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.264942 2 C s 80 -1.241349 3 Cl s
14 -0.928732 1 C s 131 0.809245 5 H pz
39 0.727712 2 C s 134 -0.713610 5 H pz
130 0.697802 5 H py 109 -0.692670 4 C s
46 0.689222 2 C pz 108 0.623423 4 C pz
Vector 157 Occ=0.000000D+00 E= 3.978660D+00
MO Center= 1.3D-01, -1.2D+00, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.593941 2 C s 39 -1.400053 2 C s
109 -1.342235 4 C s 14 1.298096 1 C s
80 -1.181023 3 Cl s 46 1.107366 2 C pz
110 1.045116 4 C px 11 -0.966635 1 C px
121 -0.861386 4 C dxz 57 0.844467 2 C dyz
Vector 158 Occ=0.000000D+00 E= 4.045683D+00
MO Center= -1.2D+00, -4.0D-01, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.373012 2 C pz 39 1.207904 2 C s
176 1.211837 10 H s 136 1.128539 6 H s
105 -1.113626 4 C s 64 -0.965480 3 Cl s
35 -0.957901 2 C s 58 -0.847437 2 C dzz
177 0.845438 10 H s 14 -0.840102 1 C s
Vector 159 Occ=0.000000D+00 E= 4.055624D+00
MO Center= -1.1D+00, -4.3D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.132473 1 C s 43 -1.569909 2 C s
39 -1.298912 2 C s 11 -1.199911 1 C px
105 1.025888 4 C s 146 -0.950639 7 H s
147 -0.892175 7 H s 6 0.867370 1 C s
106 -0.846844 4 C px 44 0.826657 2 C px
Vector 160 Occ=0.000000D+00 E= 4.096441D+00
MO Center= -2.2D-01, -6.3D-01, -6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.800081 2 C s 105 -2.390698 4 C s
43 -1.814119 2 C s 14 1.604028 1 C s
41 -1.473691 2 C py 107 -1.083631 4 C py
35 -1.057833 2 C s 176 1.024076 10 H s
64 0.817349 3 Cl s 40 -0.782453 2 C px
Vector 161 Occ=0.000000D+00 E= 4.105348D+00
MO Center= -2.0D-01, -4.7D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.042439 4 C dxx 136 -1.026659 6 H s
101 0.975747 4 C s 107 -0.967675 4 C py
41 0.913321 2 C py 43 0.876743 2 C s
166 0.846936 9 H s 39 0.816355 2 C s
13 0.728723 1 C pz 105 -0.705443 4 C s
Vector 162 Occ=0.000000D+00 E= 4.135255D+00
MO Center= -1.1D+00, -3.7D-02, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.321936 4 C s 42 -1.080599 2 C pz
41 1.072380 2 C py 39 -0.707857 2 C s
28 0.694772 1 C dyz 176 -0.652654 10 H s
151 0.627922 7 H pz 154 -0.624766 7 H pz
13 0.614587 1 C pz 179 -0.606054 10 H px
Vector 163 Occ=0.000000D+00 E= 4.144065D+00
MO Center= -7.9D-01, -2.2D-01, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.441819 1 C s 40 1.300534 2 C px
43 1.275418 2 C s 41 -1.112605 2 C py
13 0.893969 1 C pz 39 -0.838446 2 C s
12 0.730982 1 C py 182 -0.687109 10 H px
163 -0.671590 8 H py 160 0.647088 8 H py
Vector 164 Occ=0.000000D+00 E= 4.191217D+00
MO Center= -7.1D-01, -9.6D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.631791 2 C s 10 -1.329451 1 C s
12 1.259479 1 C py 107 -1.170056 4 C py
105 -1.144480 4 C s 40 -0.885168 2 C px
136 -0.887641 6 H s 106 0.873414 4 C px
119 0.800203 4 C dxx 41 -0.776435 2 C py
Vector 165 Occ=0.000000D+00 E= 4.251193D+00
MO Center= -2.2D-01, -1.0D+00, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.534729 2 C s 105 -3.293408 4 C s
43 2.313381 2 C s 126 1.798268 5 H s
136 1.658793 6 H s 103 1.387902 4 C py
10 -1.378663 1 C s 121 1.305618 4 C dxz
11 -1.114941 1 C px 37 1.068029 2 C py
Vector 166 Occ=0.000000D+00 E= 4.305629D+00
MO Center= -1.5D+00, -5.9D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.676853 1 C s 14 1.954524 1 C s
64 -1.784967 3 Cl s 43 1.524519 2 C s
109 -1.425886 4 C s 136 1.343528 6 H s
156 -1.246063 8 H s 119 -1.197737 4 C dxx
40 -1.129663 2 C px 11 1.094903 1 C px
Vector 167 Occ=0.000000D+00 E= 4.526135D+00
MO Center= -2.7D-01, -8.5D-01, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.139634 2 C s 14 3.157942 1 C s
80 -3.014668 3 Cl s 64 1.723607 3 Cl s
177 -1.314660 10 H s 109 -1.079468 4 C s
63 1.022600 3 Cl s 157 -0.952594 8 H s
105 0.892118 4 C s 6 0.881817 1 C s
Vector 168 Occ=0.000000D+00 E= 4.601537D+00
MO Center= 4.8D-01, 8.6D-01, 6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.236154 3 Cl s 63 6.848110 3 Cl s
90 -4.347759 3 Cl dxx 93 -4.309144 3 Cl dyy
95 -4.290220 3 Cl dzz 62 -3.707022 3 Cl s
109 3.430292 4 C s 43 -3.240638 2 C s
84 -3.222368 3 Cl dxx 87 -3.226549 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.807500D+00
MO Center= -2.2D-01, -9.4D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.589262 2 C px 7 1.364834 1 C px
103 -1.283038 4 C py 40 1.254394 2 C px
37 -1.013185 2 C py 64 -0.925625 3 Cl s
6 0.917100 1 C s 24 0.910554 1 C dxx
122 -0.890723 4 C dyy 44 -0.803237 2 C px
Vector 170 Occ=0.000000D+00 E= 4.920694D+00
MO Center= 4.1D-01, -1.6D+00, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854003 2 C s 102 -1.021517 4 C px
127 0.903922 5 H s 14 -0.883488 1 C s
114 0.865972 4 C dxy 137 -0.833792 6 H s
136 0.797633 6 H s 110 0.789530 4 C px
103 -0.774986 4 C py 176 0.741493 10 H s
Vector 171 Occ=0.000000D+00 E= 4.948524D+00
MO Center= 1.3D-01, -4.9D-01, -7.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.234667 2 C s 14 -2.034321 1 C s
177 -1.169624 10 H s 109 -1.092543 4 C s
56 0.970608 2 C dyy 37 -0.927882 2 C py
64 0.909238 3 Cl s 119 -0.903342 4 C dxx
101 -0.896887 4 C s 80 -0.887317 3 Cl s
Vector 172 Occ=0.000000D+00 E= 5.027480D+00
MO Center= -1.6D+00, -6.4D-01, -6.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.338750 1 C pz 166 1.278265 9 H s
22 -1.156603 1 C dyz 43 -1.099217 2 C s
55 0.890928 2 C dxz 80 0.885264 3 Cl s
126 -0.879098 5 H s 64 -0.838797 3 Cl s
8 0.816564 1 C py 20 -0.793409 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047693D+00
MO Center= -1.6D+00, -4.4D-02, -4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.636529 2 C s 109 -2.420240 4 C s
8 1.376309 1 C py 146 -1.262921 7 H s
54 1.067034 2 C dxy 150 0.891023 7 H py
39 -0.830767 2 C s 19 -0.820199 1 C dxy
9 -0.798521 1 C pz 14 -0.766718 1 C s
Vector 174 Occ=0.000000D+00 E= 8.665144D+00
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.355594 4 C s 105 5.164385 4 C s
39 4.441401 2 C s 43 -3.536866 2 C s
113 -2.897775 4 C dxx 116 -2.901174 4 C dyy
118 -2.889132 4 C dzz 35 2.519027 2 C s
14 2.176562 1 C s 119 -2.119411 4 C dxx
Vector 175 Occ=0.000000D+00 E= 8.782975D+00
MO Center= -5.8D-01, -4.3D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.136847 2 C s 6 4.505880 1 C s
35 4.171591 2 C s 10 3.643117 1 C s
105 -3.649211 4 C s 43 -3.023607 2 C s
47 -2.344761 2 C dxx 52 -2.310937 2 C dzz
50 -2.276907 2 C dyy 53 -2.235248 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.825080D+00
MO Center= -9.1D-01, -4.3D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.982274 1 C s 39 -5.901445 2 C s
6 4.755444 1 C s 35 -3.020932 2 C s
105 2.987682 4 C s 21 -2.511914 1 C dyy
23 -2.512735 1 C dzz 18 -2.443946 1 C dxx
27 -2.220354 1 C dyy 29 -2.228371 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.441272D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.032675 3 Cl s 63 4.803607 3 Cl s
61 -3.154053 3 Cl s 84 -2.580280 3 Cl dxx
87 -2.582419 3 Cl dyy 89 -2.582212 3 Cl dzz
90 -2.009411 3 Cl dxx 93 -1.997253 3 Cl dyy
95 -1.998101 3 Cl dzz 80 -1.501590 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613583D+01
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.589596 3 Cl pz 67 2.567487 3 Cl pz
69 -2.290481 3 Cl py 66 -2.270813 3 Cl py
73 -1.846046 3 Cl pz 72 1.630529 3 Cl py
43 1.549326 2 C s 109 -1.049886 4 C s
76 1.012453 3 Cl pz 75 -0.890825 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616253D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235684 3 Cl px 65 3.208656 3 Cl px
71 -2.308147 3 Cl px 74 1.265896 3 Cl px
69 -0.964202 3 Cl py 66 -0.956310 3 Cl py
70 -0.757465 3 Cl pz 67 -0.751295 3 Cl pz
72 0.689865 3 Cl py 77 -0.591797 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.724746D+01
MO Center= 5.0D-01, 9.3D-01, 7.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.481463 3 Cl py 69 2.477189 3 Cl py
67 2.232402 3 Cl pz 70 2.228389 3 Cl pz
72 -1.929683 3 Cl py 39 1.881550 2 C s
73 -1.738717 3 Cl pz 75 1.406834 3 Cl py
43 -1.294398 2 C s 76 1.276207 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457363D+01
MO Center= 4.7D-01, -1.4D+00, -2.2D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.349684 4 C s 101 5.690722 4 C s
39 4.812033 2 C s 97 -4.094179 4 C s
43 -3.539412 2 C s 14 2.604417 1 C s
116 -2.481114 4 C dyy 118 -2.478957 4 C dzz
113 -2.445754 4 C dxx 96 2.328044 4 C s
Vector 182 Occ=0.000000D+00 E= 3.498882D+01
MO Center= -1.2D+00, -3.5D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.172529 1 C s 6 5.415553 1 C s
39 4.768795 2 C s 2 -4.040415 1 C s
105 -2.770528 4 C s 18 -2.475002 1 C dxx
24 -2.462440 1 C dxx 21 -2.440005 1 C dyy
23 -2.449654 1 C dzz 27 -2.358703 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534624D+01
MO Center= -2.7D-01, -4.6D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.225229 2 C s 10 -5.988104 1 C s
105 -4.583260 4 C s 35 3.888605 2 C s
31 -3.781564 2 C s 43 -3.053763 2 C s
58 -2.925308 2 C dzz 56 -2.812545 2 C dyy
53 -2.785956 2 C dxx 109 2.416273 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214141D+02
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978689 3 Cl s 61 -1.764385 3 Cl s
59 -1.555375 3 Cl s 64 1.156041 3 Cl s
63 1.090778 3 Cl s 62 0.778592 3 Cl s
84 -0.619358 3 Cl dxx 87 -0.619842 3 Cl dyy
89 -0.619751 3 Cl dzz 90 -0.456049 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026527D+02
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061578D+01
MO Center= -4.8D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566546 2 C s 31 0.453228 2 C s
39 0.072616 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056294D+01
MO Center= 5.6D-01, -1.6D+00, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566423 4 C s 97 0.452735 4 C s
105 0.053165 4 C s 101 0.034051 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054709D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453571 1 C s
10 0.053619 1 C s 6 0.030772 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795481D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615771 3 Cl s 61 0.498199 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025725 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518835D+00
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.888999 3 Cl pz 66 0.736185 3 Cl py
65 0.447829 3 Cl px 70 0.240978 3 Cl pz
69 0.199565 3 Cl py 68 0.121392 3 Cl px
73 0.033223 3 Cl pz 72 0.027848 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513925D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.935835 3 Cl px 67 -0.742917 3 Cl pz
66 0.327892 3 Cl py 68 0.253573 3 Cl px
70 -0.201297 3 Cl pz 69 0.088847 3 Cl py
71 0.033748 3 Cl px 73 -0.026825 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513669D+00
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940399 3 Cl py 65 -0.677292 3 Cl px
67 -0.438116 3 Cl pz 69 0.254807 3 Cl py
68 -0.183513 3 Cl px 70 -0.118705 3 Cl pz
72 0.034245 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.586719D-01
MO Center= 6.0D-02, 1.4D-01, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.433683 3 Cl s 35 0.319580 2 C s
62 -0.253884 3 Cl s 6 0.158874 1 C s
64 0.145396 3 Cl s 61 -0.132361 3 Cl s
101 0.124869 4 C s 31 -0.110474 2 C s
80 0.095878 3 Cl s 105 0.072965 4 C s
Vector 10 Occ=1.000000D+00 E=-8.480328D-01
MO Center= -2.6D-01, 1.4D-01, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.480802 3 Cl s 62 -0.281150 3 Cl s
6 -0.275387 1 C s 64 0.197908 3 Cl s
35 -0.176128 2 C s 61 -0.146632 3 Cl s
101 -0.123236 4 C s 2 0.097662 1 C s
80 0.086101 3 Cl s 10 -0.082729 1 C s
Vector 11 Occ=1.000000D+00 E=-7.739962D-01
MO Center= -3.4D-01, -8.2D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321871 4 C s 6 0.296121 1 C s
105 -0.154669 4 C s 35 -0.125260 2 C s
97 0.118366 4 C s 10 0.114558 1 C s
63 0.114070 3 Cl s 2 -0.104449 1 C s
36 -0.097942 2 C px 37 0.078206 2 C py
Vector 12 Occ=1.000000D+00 E=-6.624207D-01
MO Center= -4.5D-04, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.303608 2 C s 101 -0.233116 4 C s
63 -0.143747 3 Cl s 6 -0.131573 1 C s
105 -0.117782 4 C s 176 0.115624 10 H s
126 -0.109489 5 H s 175 0.108768 10 H s
31 -0.094089 2 C s 125 -0.092283 5 H s
Vector 13 Occ=1.000000D+00 E=-5.539182D-01
MO Center= -1.1D-01, -6.7D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.200407 2 C s 102 0.164521 4 C px
136 0.163815 6 H s 38 -0.147436 2 C pz
98 0.119685 4 C px 135 0.112839 6 H s
9 -0.109281 1 C pz 146 0.108368 7 H s
42 -0.105987 2 C pz 7 -0.100780 1 C px
Vector 14 Occ=1.000000D+00 E=-5.183913D-01
MO Center= -7.7D-01, -2.8D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183990 1 C py 166 -0.170619 9 H s
37 0.149058 2 C py 64 -0.136375 3 Cl s
74 -0.128805 3 Cl px 4 0.125798 1 C py
165 -0.126167 9 H s 9 0.123062 1 C pz
76 -0.122115 3 Cl pz 12 0.114018 1 C py
Vector 15 Occ=1.000000D+00 E=-5.044438D-01
MO Center= -3.1D-01, -9.5D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.182337 5 H s 103 -0.163689 4 C py
36 -0.151329 2 C px 156 -0.141564 8 H s
125 0.129574 5 H s 7 0.125416 1 C px
9 -0.119273 1 C pz 75 0.119855 3 Cl py
99 -0.116502 4 C py 38 -0.100266 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.451143D-01
MO Center= -2.0D-01, -6.5D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.193563 2 C px 7 0.180509 1 C px
102 0.176683 4 C px 136 0.160937 6 H s
40 -0.152558 2 C px 106 0.139742 4 C px
146 -0.131546 7 H s 98 0.125432 4 C px
32 -0.124664 2 C px 3 0.120173 1 C px
Vector 17 Occ=1.000000D+00 E=-4.435991D-01
MO Center= -8.0D-01, -3.2D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.163926 8 H s 43 0.156524 2 C s
76 -0.151027 3 Cl pz 8 -0.147154 1 C py
9 0.146005 1 C pz 37 0.135425 2 C py
146 -0.133543 7 H s 155 0.122156 8 H s
12 -0.120185 1 C py 176 0.118380 10 H s
Vector 18 Occ=1.000000D+00 E=-4.276736D-01
MO Center= -4.7D-01, 5.4D-03, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.244592 3 Cl py 76 0.198645 3 Cl pz
166 -0.161280 9 H s 66 -0.156464 3 Cl py
38 -0.142578 2 C pz 9 0.138241 1 C pz
64 0.132383 3 Cl s 37 -0.128749 2 C py
67 -0.127340 3 Cl pz 42 -0.126138 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.597900D-01
MO Center= 4.2D-01, 7.5D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.391832 3 Cl px 75 -0.303403 3 Cl py
77 0.273165 3 Cl px 65 -0.240560 3 Cl px
78 -0.215645 3 Cl py 76 0.200657 3 Cl pz
66 0.185814 3 Cl py 71 0.182698 3 Cl px
43 -0.165319 2 C s 72 -0.140653 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.561154D-01
MO Center= 4.0D-01, 7.7D-01, 5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -0.349791 3 Cl pz 74 0.341592 3 Cl px
79 -0.248128 3 Cl pz 77 0.238068 3 Cl px
67 0.214389 3 Cl pz 65 -0.209814 3 Cl px
75 0.204053 3 Cl py 73 -0.163077 3 Cl pz
71 0.159718 3 Cl px 176 -0.142531 10 H s
Vector 21 Occ=0.000000D+00 E=-5.724114D-02
MO Center= 4.3D-01, -1.4D+00, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.836055 2 C s 80 -0.756670 3 Cl s
109 -0.706491 4 C s 105 -0.620455 4 C s
46 0.457859 2 C pz 108 0.358351 4 C pz
39 0.354743 2 C s 110 0.298317 4 C px
112 0.241962 4 C pz 127 0.221613 5 H s
Vector 22 Occ=0.000000D+00 E=-9.345440D-04
MO Center= -8.7D-01, -7.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.227510 1 C s 43 -2.453764 2 C s
109 1.904343 4 C s 168 -1.283546 9 H s
178 -1.246881 10 H s 148 -1.031032 7 H s
44 0.892779 2 C px 158 -0.893418 8 H s
138 -0.856013 6 H s 128 -0.762273 5 H s
Vector 23 Occ=0.000000D+00 E= 1.657374D-02
MO Center= -5.0D-01, -8.7D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.012827 2 C s 14 -4.065777 1 C s
178 -3.325426 10 H s 128 1.723814 5 H s
158 1.557656 8 H s 46 -0.948577 2 C pz
45 0.762377 2 C py 168 0.735844 9 H s
109 -0.628854 4 C s 138 -0.610877 6 H s
Vector 24 Occ=0.000000D+00 E= 1.886949D-02
MO Center= 1.6D-01, -1.2D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.200194 1 C s 138 2.625246 6 H s
148 -2.215341 7 H s 43 -1.587811 2 C s
109 -1.561861 4 C s 128 1.266874 5 H s
110 -1.011489 4 C px 168 -0.705779 9 H s
16 0.675309 1 C py 158 -0.596973 8 H s
Vector 25 Occ=0.000000D+00 E= 3.333887D-02
MO Center= -1.8D+00, -8.3D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.822708 9 H s 158 -2.394249 8 H s
148 -2.086905 7 H s 43 1.845592 2 C s
80 -1.457312 3 Cl s 138 -0.991098 6 H s
17 0.923166 1 C pz 16 0.905360 1 C py
46 0.735949 2 C pz 109 0.541515 4 C s
Vector 26 Occ=0.000000D+00 E= 4.233811D-02
MO Center= -4.3D-02, -8.4D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.049501 2 C s 14 -4.621283 1 C s
109 -4.267945 4 C s 138 4.193735 6 H s
178 -3.409616 10 H s 128 -3.242014 5 H s
148 2.173211 7 H s 110 -1.755634 4 C px
111 -1.710711 4 C py 80 -1.553601 3 Cl s
Vector 27 Occ=0.000000D+00 E= 5.049314D-02
MO Center= -9.4D-01, -6.4D-01, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.988110 4 C s 43 5.460973 2 C s
158 -4.208236 8 H s 148 4.104778 7 H s
128 3.962561 5 H s 110 2.873065 4 C px
138 -2.465351 6 H s 16 -1.815544 1 C py
45 -1.556183 2 C py 44 -1.492873 2 C px
Vector 28 Occ=0.000000D+00 E= 5.311914D-02
MO Center= 2.2D-01, 6.6D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.755434 1 C s 80 -3.286762 3 Cl s
43 -3.091011 2 C s 109 2.562272 4 C s
138 -2.307387 6 H s 46 1.976174 2 C pz
45 1.760764 2 C py 168 -1.756452 9 H s
128 1.561534 5 H s 15 1.465659 1 C px
Vector 29 Occ=0.000000D+00 E= 7.355377D-02
MO Center= 1.6D-01, -5.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.147175 2 C s 109 -11.815273 4 C s
14 -8.844834 1 C s 46 3.642087 2 C pz
178 3.552645 10 H s 15 -3.395398 1 C px
168 -3.258204 9 H s 45 -2.802968 2 C py
110 2.604091 4 C px 44 -2.550641 2 C px
Vector 30 Occ=0.000000D+00 E= 8.216237D-02
MO Center= -2.3D-01, -7.0D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.726044 2 C s 45 -4.317276 2 C py
109 -3.937598 4 C s 80 3.238947 3 Cl s
14 -2.888573 1 C s 158 2.744743 8 H s
111 -2.298508 4 C py 128 -1.858941 5 H s
16 1.702147 1 C py 17 -1.068141 1 C pz
Vector 31 Occ=0.000000D+00 E= 9.115064D-02
MO Center= -1.6D-01, -4.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.403976 2 C s 14 -12.450120 1 C s
109 -8.820245 4 C s 44 -4.302226 2 C px
15 -4.178047 1 C px 80 -3.624131 3 Cl s
46 3.055318 2 C pz 178 3.066942 10 H s
110 2.760987 4 C px 148 -2.167211 7 H s
Vector 32 Occ=0.000000D+00 E= 1.092583D-01
MO Center= -4.4D-01, 1.0D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.168314 2 C s 109 -11.486059 4 C s
45 -5.618590 2 C py 168 4.078345 9 H s
44 2.997432 2 C px 158 -2.924223 8 H s
17 2.873548 1 C pz 111 -2.699994 4 C py
16 2.535553 1 C py 138 -1.950763 6 H s
Vector 33 Occ=0.000000D+00 E= 1.114107D-01
MO Center= 3.2D-01, -3.2D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.312720 2 C s 128 -4.363041 5 H s
111 -2.887973 4 C py 14 -2.040580 1 C s
109 1.929817 4 C s 148 -1.616385 7 H s
112 1.565560 4 C pz 158 1.554060 8 H s
168 1.191197 9 H s 44 -1.158766 2 C px
Vector 34 Occ=0.000000D+00 E= 1.148305D-01
MO Center= -7.1D-01, -8.8D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.893879 4 C s 14 -9.264056 1 C s
44 -7.324353 2 C px 15 -5.301479 1 C px
46 -5.070140 2 C pz 43 -4.494100 2 C s
80 3.923653 3 Cl s 111 3.827694 4 C py
45 3.688495 2 C py 158 -2.813399 8 H s
Vector 35 Occ=0.000000D+00 E= 1.275418D-01
MO Center= 1.7D-01, 6.4D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.922537 4 C s 14 -10.453015 1 C s
45 6.314229 2 C py 44 -3.500073 2 C px
16 -3.186891 1 C py 158 -3.016152 8 H s
15 -2.933704 1 C px 111 2.876109 4 C py
46 -2.707761 2 C pz 17 2.208962 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.313537D-01
MO Center= 3.4D-01, -5.2D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.116079 1 C s 44 10.954489 2 C px
43 -10.191688 2 C s 128 -6.064373 5 H s
111 -5.601873 4 C py 15 4.453811 1 C px
110 -3.870588 4 C px 109 -3.815071 4 C s
112 2.728881 4 C pz 82 -1.708756 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.355758D-01
MO Center= -1.4D-01, 2.8D-03, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.678241 2 C s 80 -10.901801 3 Cl s
46 6.801418 2 C pz 109 -6.644638 4 C s
17 -3.504948 1 C pz 14 -3.033399 1 C s
15 -2.985766 1 C px 83 2.574958 3 Cl pz
45 2.548365 2 C py 82 2.354434 3 Cl py
Vector 38 Occ=0.000000D+00 E= 1.392211D-01
MO Center= -8.3D-01, -9.5D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.747121 1 C s 43 -10.727896 2 C s
44 6.061366 2 C px 109 -3.699629 4 C s
46 -3.595517 2 C pz 80 3.112109 3 Cl s
168 -3.076759 9 H s 45 -2.961743 2 C py
15 2.654555 1 C px 112 2.581812 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.477662D-01
MO Center= 2.0D-01, -1.0D+00, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.538259 2 C s 46 -6.510127 2 C pz
178 -5.956709 10 H s 109 -5.831685 4 C s
14 -5.193280 1 C s 138 3.798166 6 H s
128 3.301670 5 H s 17 3.224444 1 C pz
158 -2.329072 8 H s 105 2.225319 4 C s
Vector 40 Occ=0.000000D+00 E= 1.500232D-01
MO Center= 1.8D-01, -7.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.096968 6 H s 178 4.922319 10 H s
110 -4.575487 4 C px 15 -3.981215 1 C px
44 -3.565747 2 C px 158 -3.549356 8 H s
148 -3.159281 7 H s 43 -3.021115 2 C s
46 2.336675 2 C pz 16 1.724754 1 C py
Vector 41 Occ=0.000000D+00 E= 1.582523D-01
MO Center= -2.8D-01, -2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.474029 4 C s 14 -12.733508 1 C s
43 -6.569290 2 C s 110 -6.214286 4 C px
148 -6.070606 7 H s 16 4.954290 1 C py
138 4.702108 6 H s 15 -4.538660 1 C px
111 4.556246 4 C py 158 3.787598 8 H s
Vector 42 Occ=0.000000D+00 E= 1.641670D-01
MO Center= -1.7D-01, -7.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.408670 2 C s 14 -15.770407 1 C s
109 -14.436594 4 C s 138 8.296337 6 H s
128 -7.397590 5 H s 110 -6.429682 4 C px
111 -5.154439 4 C py 178 -4.730718 10 H s
112 4.432692 4 C pz 44 4.190277 2 C px
Vector 43 Occ=0.000000D+00 E= 1.842726D-01
MO Center= -8.6D-01, -7.3D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.565572 2 C s 109 -28.485600 4 C s
14 -20.747293 1 C s 110 7.510478 4 C px
44 -6.663886 2 C px 45 -6.594906 2 C py
46 6.509802 2 C pz 148 5.272429 7 H s
111 -4.733556 4 C py 80 -4.332582 3 Cl s
Vector 44 Occ=0.000000D+00 E= 1.905738D-01
MO Center= -1.1D+00, -6.7D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.881572 2 C s 14 -15.947872 1 C s
80 -11.437210 3 Cl s 168 7.505371 9 H s
44 -4.217073 2 C px 16 3.967694 1 C py
105 -3.630267 4 C s 17 3.191955 1 C pz
148 -3.111584 7 H s 15 -2.895487 1 C px
Vector 45 Occ=0.000000D+00 E= 2.165840D-01
MO Center= -8.7D-01, -3.8D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.539066 4 C s 43 -8.548920 2 C s
45 5.837505 2 C py 178 -4.424218 10 H s
46 -4.181974 2 C pz 14 3.570216 1 C s
111 3.165475 4 C py 147 -2.560055 7 H s
177 -2.097498 10 H s 158 -2.060903 8 H s
Vector 46 Occ=0.000000D+00 E= 2.306801D-01
MO Center= -6.7D-01, -9.7D-01, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.130208 1 C s 43 -18.594955 2 C s
44 9.336539 2 C px 109 6.627118 4 C s
15 5.460211 1 C px 80 -3.810793 3 Cl s
127 -3.530680 5 H s 110 -3.115180 4 C px
105 2.496238 4 C s 178 -2.065688 10 H s
Vector 47 Occ=0.000000D+00 E= 2.390349D-01
MO Center= -4.4D-01, 6.5D-02, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.762369 3 Cl s 109 -16.264466 4 C s
45 -9.020028 2 C py 46 -4.392594 2 C pz
83 -3.700407 3 Cl pz 64 -3.547364 3 Cl s
82 -3.496923 3 Cl py 167 -3.301282 9 H s
111 -3.216076 4 C py 168 -2.665209 9 H s
Vector 48 Occ=0.000000D+00 E= 2.495422D-01
MO Center= 3.8D-02, -6.9D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.912487 2 C s 80 -9.858980 3 Cl s
109 -7.349727 4 C s 110 5.081623 4 C px
46 4.187366 2 C pz 137 -4.095515 6 H s
105 3.615211 4 C s 138 -3.534496 6 H s
111 -2.729334 4 C py 147 2.699306 7 H s
Vector 49 Occ=0.000000D+00 E= 2.776461D-01
MO Center= 3.3D-01, -8.6D-01, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.721467 2 C s 14 -16.358098 1 C s
109 -9.018137 4 C s 80 -6.993580 3 Cl s
177 -4.892762 10 H s 110 -4.360459 4 C px
15 -4.016482 1 C px 137 3.256448 6 H s
111 -3.185007 4 C py 178 -3.089082 10 H s
Vector 50 Occ=0.000000D+00 E= 3.036554D-01
MO Center= -5.3D-01, -4.8D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.557714 2 C s 109 -14.137363 4 C s
14 -8.928478 1 C s 10 -7.309073 1 C s
39 4.652108 2 C s 111 -3.513235 4 C py
40 -3.383935 2 C px 127 3.119116 5 H s
45 -3.022903 2 C py 110 2.944254 4 C px
Vector 51 Occ=0.000000D+00 E= 3.071775D-01
MO Center= -3.6D-01, -4.9D-01, -2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.792191 1 C s 43 -10.323449 2 C s
39 -8.763744 2 C s 105 6.039423 4 C s
10 5.826596 1 C s 15 4.691602 1 C px
46 4.625502 2 C pz 44 4.499665 2 C px
109 -4.231752 4 C s 157 -3.756575 8 H s
Vector 52 Occ=0.000000D+00 E= 3.370408D-01
MO Center= -7.3D-01, -3.7D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.119916 2 C s 109 -22.718816 4 C s
80 -18.146382 3 Cl s 14 7.580642 1 C s
46 6.407810 2 C pz 177 -5.896810 10 H s
157 -5.805198 8 H s 111 -5.002882 4 C py
167 -3.726200 9 H s 39 3.592088 2 C s
Vector 53 Occ=0.000000D+00 E= 4.163317D-01
MO Center= -6.2D-01, -4.0D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.941846 1 C s 105 -6.782494 4 C s
14 5.244068 1 C s 43 -3.126152 2 C s
44 2.491735 2 C px 6 -2.465880 1 C s
167 -2.375066 9 H s 101 2.328953 4 C s
39 2.159920 2 C s 157 -1.933536 8 H s
Vector 54 Occ=0.000000D+00 E= 4.234817D-01
MO Center= 2.4D-01, 1.4D-01, 9.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.121015 2 C s 105 -7.275247 4 C s
14 -6.099655 1 C s 109 -4.671095 4 C s
10 -3.588418 1 C s 80 -3.522621 3 Cl s
101 2.689375 4 C s 45 -2.395633 2 C py
44 -2.051817 2 C px 46 1.999025 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.381496D-01
MO Center= -5.3D-01, 2.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.125842 2 C s 46 4.009616 2 C pz
105 -4.024718 4 C s 39 3.531009 2 C s
64 -3.349229 3 Cl s 109 -3.300828 4 C s
10 -3.176566 1 C s 110 3.146183 4 C px
44 -2.955286 2 C px 80 -2.968066 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.514698D-01
MO Center= -3.3D-01, -6.9D-01, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.090203 4 C s 10 5.617946 1 C s
43 -5.481357 2 C s 14 5.386657 1 C s
45 3.632722 2 C py 147 -3.353505 7 H s
111 3.076948 4 C py 138 -2.645971 6 H s
128 2.610671 5 H s 137 -2.524481 6 H s
Vector 57 Occ=0.000000D+00 E= 4.598559D-01
MO Center= 2.9D-01, -1.3D-01, 3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.975914 4 C s 43 -11.003251 2 C s
39 5.173347 2 C s 105 -4.787436 4 C s
128 -2.993507 5 H s 110 -2.820947 4 C px
64 -2.693142 3 Cl s 45 2.678459 2 C py
17 -2.009567 1 C pz 127 -1.866030 5 H s
Vector 58 Occ=0.000000D+00 E= 4.790926D-01
MO Center= -1.3D-01, -8.9D-02, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.397787 4 C s 43 -5.312068 2 C s
39 -4.222442 2 C s 10 3.523165 1 C s
17 -2.312177 1 C pz 64 2.096347 3 Cl s
46 1.994002 2 C pz 101 -1.937793 4 C s
128 1.897585 5 H s 158 1.893652 8 H s
Vector 59 Occ=0.000000D+00 E= 4.938613D-01
MO Center= -1.4D-01, 6.9D-01, 2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.408152 4 C s 10 6.244800 1 C s
43 -4.131626 2 C s 39 -3.806628 2 C s
14 -3.585553 1 C s 44 -2.956182 2 C px
80 2.628897 3 Cl s 45 1.764854 2 C py
6 -1.750279 1 C s 78 -1.690180 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.021134D-01
MO Center= 4.8D-01, 3.0D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.140914 4 C s 10 3.545689 1 C s
105 -2.703184 4 C s 138 -2.352773 6 H s
77 -2.055165 3 Cl px 110 1.714675 4 C px
148 1.637793 7 H s 137 -1.628602 6 H s
40 1.511875 2 C px 43 -1.504687 2 C s
Vector 61 Occ=0.000000D+00 E= 5.087333D-01
MO Center= -2.5D-01, -7.4D-02, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.341617 2 C s 39 -11.390553 2 C s
14 -10.195837 1 C s 10 9.400409 1 C s
46 7.061886 2 C pz 109 -6.621152 4 C s
80 -5.473632 3 Cl s 44 -3.939960 2 C px
35 3.267376 2 C s 178 3.266277 10 H s
Vector 62 Occ=0.000000D+00 E= 5.285588D-01
MO Center= 1.1D-02, 6.7D-03, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.972208 2 C s 14 -12.654980 1 C s
80 -5.181468 3 Cl s 44 -2.943754 2 C px
10 2.883487 1 C s 168 2.456534 9 H s
15 -2.344210 1 C px 105 -2.297862 4 C s
138 2.290073 6 H s 64 2.243519 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.338237D-01
MO Center= 2.5D-01, -5.9D-01, -8.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.276099 2 C s 39 -7.030399 2 C s
178 -1.973166 10 H s 107 1.929142 4 C py
128 -1.889453 5 H s 111 -1.848307 4 C py
44 1.838894 2 C px 35 1.811584 2 C s
110 -1.383278 4 C px 41 1.345228 2 C py
Vector 64 Occ=0.000000D+00 E= 5.442803D-01
MO Center= 3.2D-01, -8.8D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.258030 4 C s 109 -7.755139 4 C s
39 -4.799545 2 C s 45 -2.836758 2 C py
64 -2.804584 3 Cl s 80 2.658639 3 Cl s
101 -2.560186 4 C s 138 2.183549 6 H s
43 2.088820 2 C s 14 1.827568 1 C s
Vector 65 Occ=0.000000D+00 E= 5.543918D-01
MO Center= -4.1D-01, -3.4D-01, -3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.650838 2 C s 10 -6.276888 1 C s
43 3.896810 2 C s 177 -3.101783 10 H s
14 2.945336 1 C s 80 -2.413191 3 Cl s
35 -2.388955 2 C s 158 -2.196524 8 H s
12 2.077905 1 C py 16 -1.927899 1 C py
Vector 66 Occ=0.000000D+00 E= 5.731720D-01
MO Center= -3.3D-01, -7.8D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.840275 2 C s 105 -6.366494 4 C s
43 -6.023070 2 C s 80 3.791240 3 Cl s
35 -2.962620 2 C s 110 -2.947250 4 C px
10 -2.694222 1 C s 177 -2.580782 10 H s
64 -2.507575 3 Cl s 109 2.485995 4 C s
Vector 67 Occ=0.000000D+00 E= 5.806257D-01
MO Center= -1.0D+00, -7.9D-01, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.178276 1 C s 10 9.065334 1 C s
43 -7.285505 2 C s 105 4.519685 4 C s
167 -3.966423 9 H s 80 -3.677686 3 Cl s
44 3.343140 2 C px 6 -2.937744 1 C s
15 2.841713 1 C px 127 -2.559008 5 H s
Vector 68 Occ=0.000000D+00 E= 5.918831D-01
MO Center= -1.2D+00, -5.3D-02, -6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.467842 1 C s 147 -3.617464 7 H s
11 -2.668347 1 C px 12 2.384416 1 C py
137 2.199567 6 H s 40 -2.153366 2 C px
105 -2.139470 4 C s 44 2.068212 2 C px
148 1.937706 7 H s 6 -1.849473 1 C s
Vector 69 Occ=0.000000D+00 E= 6.006809D-01
MO Center= 2.1D-01, -8.3D-01, 5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.249838 2 C s 80 -4.644451 3 Cl s
14 -3.970595 1 C s 105 -2.986787 4 C s
177 -2.592403 10 H s 39 2.491202 2 C s
109 -2.411116 4 C s 41 2.334373 2 C py
16 1.611036 1 C py 148 -1.588000 7 H s
Vector 70 Occ=0.000000D+00 E= 6.110974D-01
MO Center= -1.3D+00, -4.8D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.309810 2 C s 80 -4.153881 3 Cl s
105 -3.976431 4 C s 157 -3.468107 8 H s
14 2.983467 1 C s 11 -2.629474 1 C px
13 2.539429 1 C pz 158 2.545743 8 H s
35 -2.388467 2 C s 15 2.191141 1 C px
Vector 71 Occ=0.000000D+00 E= 6.179582D-01
MO Center= -3.9D-01, -4.7D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.810040 2 C s 109 -6.965292 4 C s
14 -4.918396 1 C s 105 -3.994884 4 C s
80 2.796354 3 Cl s 64 -2.711894 3 Cl s
110 2.534569 4 C px 44 -2.223126 2 C px
167 -2.224439 9 H s 127 2.129380 5 H s
Vector 72 Occ=0.000000D+00 E= 6.251752D-01
MO Center= 2.9D-01, -6.9D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.848508 1 C s 109 -3.642928 4 C s
137 -3.436595 6 H s 44 2.884930 2 C px
106 2.509003 4 C px 40 -2.338870 2 C px
105 2.212584 4 C s 15 2.104827 1 C px
43 1.792843 2 C s 167 -1.687524 9 H s
Vector 73 Occ=0.000000D+00 E= 6.307951D-01
MO Center= -1.6D-01, -2.9D-01, -4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.484292 2 C s 39 13.060385 2 C s
14 -12.708135 1 C s 109 -10.229578 4 C s
10 -10.092084 1 C s 64 -5.162058 3 Cl s
177 -5.003915 10 H s 11 -2.869752 1 C px
105 -2.828146 4 C s 35 -2.694329 2 C s
Vector 74 Occ=0.000000D+00 E= 6.682172D-01
MO Center= -3.3D-01, -5.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.390245 4 C s 10 8.163624 1 C s
14 7.573990 1 C s 43 7.286149 2 C s
64 -7.225702 3 Cl s 157 -3.784428 8 H s
167 -3.166383 9 H s 39 2.660586 2 C s
177 -2.673519 10 H s 63 2.552121 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.730764D-01
MO Center= 2.9D-01, -7.1D-01, 7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.436004 2 C s 109 -8.910753 4 C s
14 -8.284664 1 C s 10 6.287482 1 C s
64 -4.436078 3 Cl s 80 -4.356779 3 Cl s
44 -4.160244 2 C px 105 -3.762494 4 C s
110 3.190166 4 C px 40 2.715474 2 C px
Vector 76 Occ=0.000000D+00 E= 6.888467D-01
MO Center= 1.4D-01, -8.1D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.661044 4 C s 39 9.928095 2 C s
105 -9.622625 4 C s 80 -6.360593 3 Cl s
45 4.828451 2 C py 107 -4.794271 4 C py
41 -4.402613 2 C py 10 3.139681 1 C s
110 -3.144547 4 C px 111 3.023002 4 C py
Vector 77 Occ=0.000000D+00 E= 7.339227D-01
MO Center= -4.6D-01, -9.8D-02, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.414205 2 C s 80 -11.963187 3 Cl s
109 -9.646574 4 C s 14 7.791405 1 C s
39 -6.478683 2 C s 64 4.537581 3 Cl s
46 4.394565 2 C pz 157 -4.011820 8 H s
35 2.857094 2 C s 177 -2.754729 10 H s
Vector 78 Occ=0.000000D+00 E= 7.407337D-01
MO Center= -5.1D-01, -5.8D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.568327 2 C s 39 -17.395468 2 C s
14 -14.020536 1 C s 10 9.016129 1 C s
109 -8.941736 4 C s 105 4.945088 4 C s
35 4.546398 2 C s 40 3.367968 2 C px
11 3.173789 1 C px 15 -3.000358 1 C px
Vector 79 Occ=0.000000D+00 E= 7.962935D-01
MO Center= -1.4D-01, -4.4D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.677844 2 C s 39 -9.483295 2 C s
14 -9.042960 1 C s 10 4.341232 1 C s
80 -2.977944 3 Cl s 105 2.658609 4 C s
35 2.643084 2 C s 64 2.142628 3 Cl s
15 -1.982424 1 C px 11 1.934382 1 C px
Vector 80 Occ=0.000000D+00 E= 8.035704D-01
MO Center= -2.6D-01, -5.4D-01, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.412164 2 C s 109 -3.928978 4 C s
39 -2.796339 2 C s 106 2.630333 4 C px
105 2.614991 4 C s 40 -2.415966 2 C px
14 -2.352361 1 C s 12 -2.253458 1 C py
136 -1.982386 6 H s 107 1.510319 4 C py
Vector 81 Occ=0.000000D+00 E= 8.603864D-01
MO Center= -3.9D-01, -4.8D-01, 3.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.709194 1 C s 14 -4.541423 1 C s
43 4.116604 2 C s 39 -3.566432 2 C s
105 -2.934965 4 C s 6 -1.819624 1 C s
11 1.380807 1 C px 101 1.193642 4 C s
64 1.168490 3 Cl s 15 -1.135812 1 C px
Vector 82 Occ=0.000000D+00 E= 8.787933D-01
MO Center= 1.8D-01, 2.5D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.881994 3 Cl s 39 -6.142818 2 C s
43 6.092280 2 C s 80 -4.136175 3 Cl s
63 -2.934846 3 Cl s 105 -2.571596 4 C s
10 2.108080 1 C s 90 -1.842816 3 Cl dxx
35 1.543588 2 C s 93 -1.496929 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.077342D-01
MO Center= -2.6D-01, -8.7D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.726735 2 C s 43 2.041455 2 C s
40 -1.898998 2 C px 106 1.737901 4 C px
10 -1.692748 1 C s 109 -1.661698 4 C s
44 1.517127 2 C px 136 -1.422763 6 H s
14 1.352121 1 C s 110 -1.208095 4 C px
Vector 84 Occ=0.000000D+00 E= 9.483859D-01
MO Center= -5.2D-01, -9.1D-01, -5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.181405 2 C s 10 -5.405539 1 C s
109 -4.385381 4 C s 39 2.619617 2 C s
40 -2.451523 2 C px 80 -1.547411 3 Cl s
11 -1.537895 1 C px 106 1.493317 4 C px
6 1.352990 1 C s 136 -1.210362 6 H s
Vector 85 Occ=0.000000D+00 E= 9.827821D-01
MO Center= 2.4D-01, -1.2D+00, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.843683 2 C s 39 -4.317163 2 C s
105 4.291284 4 C s 109 -3.867919 4 C s
64 2.508305 3 Cl s 10 -2.055882 1 C s
42 -1.875370 2 C pz 106 -1.532799 4 C px
35 1.343238 2 C s 40 -1.132931 2 C px
Vector 86 Occ=0.000000D+00 E= 1.011247D+00
MO Center= -4.4D-01, -4.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.626447 2 C s 42 4.635655 2 C pz
105 -3.857442 4 C s 41 -3.274167 2 C py
40 -2.822769 2 C px 176 2.611852 10 H s
43 -2.486126 2 C s 106 2.308619 4 C px
177 2.120880 10 H s 13 -1.680663 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.035336D+00
MO Center= -2.5D-01, -8.5D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.274578 3 Cl s 10 3.964518 1 C s
39 -2.920438 2 C s 105 2.512403 4 C s
43 2.415760 2 C s 41 2.017321 2 C py
107 1.766426 4 C py 6 -1.613398 1 C s
63 1.500949 3 Cl s 46 1.429296 2 C pz
Vector 88 Occ=0.000000D+00 E= 1.063266D+00
MO Center= -2.0D-01, -5.4D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.973214 2 C s 64 -5.859189 3 Cl s
43 -3.105448 2 C s 14 2.752546 1 C s
35 -2.060618 2 C s 63 1.886049 3 Cl s
109 1.835401 4 C s 46 -1.731512 2 C pz
58 -1.451463 2 C dzz 28 1.386230 1 C dyz
Vector 89 Occ=0.000000D+00 E= 1.090540D+00
MO Center= -6.8D-01, -4.4D-01, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.952509 2 C s 105 -4.438770 4 C s
14 -2.858758 1 C s 109 -2.528581 4 C s
12 -1.584820 1 C py 107 -1.556071 4 C py
46 1.519665 2 C pz 80 -1.507230 3 Cl s
39 1.364086 2 C s 101 1.341704 4 C s
Vector 90 Occ=0.000000D+00 E= 1.103679D+00
MO Center= -3.3D-01, -9.0D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.667604 4 C s 39 2.425072 2 C s
64 -2.240742 3 Cl s 41 -2.226270 2 C py
40 2.014418 2 C px 105 -1.881895 4 C s
12 1.733414 1 C py 10 1.487940 1 C s
146 -1.479428 7 H s 126 1.331980 5 H s
Vector 91 Occ=0.000000D+00 E= 1.155285D+00
MO Center= -8.6D-01, -4.2D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.974166 1 C pz 42 -3.819676 2 C pz
10 2.735424 1 C s 41 -1.857450 2 C py
12 1.510253 1 C py 105 1.502753 4 C s
166 1.495388 9 H s 17 -1.372766 1 C pz
39 -1.357718 2 C s 123 1.352300 4 C dyz
Vector 92 Occ=0.000000D+00 E= 1.185133D+00
MO Center= -9.4D-01, -3.5D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.212033 2 C s 39 7.520954 2 C s
14 -5.705918 1 C s 10 -5.395345 1 C s
105 -4.459858 4 C s 64 -4.007544 3 Cl s
109 -3.232086 4 C s 27 2.553599 1 C dyy
44 -2.546137 2 C px 6 2.495422 1 C s
Vector 93 Occ=0.000000D+00 E= 1.199128D+00
MO Center= -1.7D-01, -6.7D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.082608 2 C s 41 4.127113 2 C py
105 -3.798456 4 C s 101 3.751554 4 C s
109 -2.670785 4 C s 119 2.683654 4 C dxx
122 2.357279 4 C dyy 12 -2.335177 1 C py
39 -2.265867 2 C s 124 2.053369 4 C dzz
Vector 94 Occ=0.000000D+00 E= 1.218685D+00
MO Center= -4.1D-01, -8.5D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.507400 3 Cl s 10 3.422345 1 C s
43 -2.654809 2 C s 39 -2.150137 2 C s
14 -2.138317 1 C s 109 1.943637 4 C s
41 -1.886916 2 C py 13 -1.694770 1 C pz
6 -1.631366 1 C s 156 1.611747 8 H s
Vector 95 Occ=0.000000D+00 E= 1.236677D+00
MO Center= -5.1D-01, -7.2D-01, -3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.151856 4 C s 43 -4.036273 2 C s
101 -3.647645 4 C s 10 -3.090940 1 C s
119 -2.678062 4 C dxx 124 -2.501549 4 C dzz
46 -2.319170 2 C pz 6 1.709934 1 C s
122 -1.663730 4 C dyy 12 -1.650463 1 C py
Vector 96 Occ=0.000000D+00 E= 1.274641D+00
MO Center= -3.3D-01, -9.2D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.627369 2 C s 105 -9.415436 4 C s
39 9.355114 2 C s 14 -4.802508 1 C s
107 -4.058440 4 C py 10 -3.815520 1 C s
178 -2.227181 10 H s 106 2.204692 4 C px
41 -2.183065 2 C py 101 1.990612 4 C s
Vector 97 Occ=0.000000D+00 E= 1.286916D+00
MO Center= -6.2D-01, -7.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.418013 1 C s 109 5.399151 4 C s
43 -4.531183 2 C s 105 -4.543442 4 C s
11 3.661890 1 C px 6 -3.082292 1 C s
29 -2.997086 1 C dzz 40 2.847079 2 C px
35 -2.196055 2 C s 27 -2.174090 1 C dyy
Vector 98 Occ=0.000000D+00 E= 1.317546D+00
MO Center= -6.2D-02, -8.1D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.029077 2 C px 43 -3.710168 2 C s
10 3.568682 1 C s 109 3.044185 4 C s
11 2.526422 1 C px 24 1.827607 1 C dxx
105 -1.810512 4 C s 127 -1.771688 5 H s
107 -1.642796 4 C py 53 -1.593837 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.337098D+00
MO Center= -9.1D-01, -4.4D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.486837 4 C s 41 3.165941 2 C py
64 -2.767213 3 Cl s 109 -2.690086 4 C s
10 -2.458037 1 C s 107 2.348821 4 C py
40 -2.292983 2 C px 44 1.975983 2 C px
80 1.966553 3 Cl s 54 1.683856 2 C dxy
Vector 100 Occ=0.000000D+00 E= 1.345326D+00
MO Center= -6.1D-01, -6.1D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.229998 2 C s 39 -6.653484 2 C s
109 -5.474973 4 C s 14 -4.193583 1 C s
58 2.674253 2 C dzz 35 2.578670 2 C s
40 2.494746 2 C px 105 2.059395 4 C s
44 -1.959699 2 C px 41 1.765736 2 C py
Vector 101 Occ=0.000000D+00 E= 1.382893D+00
MO Center= -9.8D-01, -3.4D-01, -6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.229126 1 C s 10 -2.543938 1 C s
119 2.489909 4 C dxx 39 -2.470476 2 C s
136 -2.343901 6 H s 101 2.016119 4 C s
40 -1.920728 2 C px 11 1.720767 1 C px
27 1.658960 1 C dyy 24 1.636427 1 C dxx
Vector 102 Occ=0.000000D+00 E= 1.398958D+00
MO Center= -2.0D-01, -5.3D-01, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.091751 2 C s 10 2.423817 1 C s
6 -2.023104 1 C s 24 -1.908256 1 C dxx
146 1.490554 7 H s 25 1.468442 1 C dxy
57 -1.415524 2 C dyz 58 -1.361109 2 C dzz
64 -1.325408 3 Cl s 27 -1.289651 1 C dyy
Vector 103 Occ=0.000000D+00 E= 1.424222D+00
MO Center= -6.2D-01, -5.5D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.758156 2 C s 10 -4.972510 1 C s
6 3.217369 1 C s 146 -3.182713 7 H s
80 -3.068394 3 Cl s 27 2.885156 1 C dyy
101 2.404791 4 C s 119 2.370445 4 C dxx
177 -2.266479 10 H s 11 -1.962402 1 C px
Vector 104 Occ=0.000000D+00 E= 1.454660D+00
MO Center= -1.0D-01, -9.2D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.579760 2 C s 6 3.655089 1 C s
40 3.660047 2 C px 39 -3.471868 2 C s
29 3.270965 1 C dzz 24 3.135707 1 C dxx
10 -2.871362 1 C s 56 2.292387 2 C dyy
44 -2.271189 2 C px 109 -2.090009 4 C s
Vector 105 Occ=0.000000D+00 E= 1.480114D+00
MO Center= -6.3D-01, -1.7D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.569586 2 C s 109 -6.893287 4 C s
39 5.885910 2 C s 14 -3.732966 1 C s
177 -3.674868 10 H s 80 -3.438922 3 Cl s
10 -2.523122 1 C s 28 -2.224781 1 C dyz
166 1.601175 9 H s 156 -1.391357 8 H s
Vector 106 Occ=0.000000D+00 E= 1.499262D+00
MO Center= -5.8D-01, -8.8D-01, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.181883 2 C s 39 -7.749982 2 C s
109 -6.215989 4 C s 105 3.285178 4 C s
35 3.052399 2 C s 12 -2.651047 1 C py
166 -2.490912 9 H s 167 -2.393959 9 H s
53 2.196778 2 C dxx 146 1.963274 7 H s
Vector 107 Occ=0.000000D+00 E= 1.502723D+00
MO Center= -7.5D-01, -7.4D-01, -5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 4.148118 8 H s 10 3.679826 1 C s
43 3.311286 2 C s 105 3.211998 4 C s
109 -3.047086 4 C s 176 -3.030843 10 H s
13 -2.734727 1 C pz 126 2.711396 5 H s
29 -2.613427 1 C dzz 14 -2.368871 1 C s
Vector 108 Occ=0.000000D+00 E= 1.515844D+00
MO Center= -1.9D-01, -5.8D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.360260 1 C s 39 -7.834394 2 C s
14 -5.585596 1 C s 6 -4.658449 1 C s
43 3.987366 2 C s 29 -3.793628 1 C dzz
27 -3.309833 1 C dyy 166 3.272341 9 H s
35 3.032163 2 C s 56 2.783513 2 C dyy
Vector 109 Occ=0.000000D+00 E= 1.537405D+00
MO Center= 3.9D-02, -1.4D+00, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.353904 2 C s 39 -6.412180 2 C s
10 5.613365 1 C s 105 3.130179 4 C s
35 3.077346 2 C s 80 -3.041238 3 Cl s
6 -2.960904 1 C s 58 2.786872 2 C dzz
56 2.448343 2 C dyy 126 -2.459042 5 H s
Vector 110 Occ=0.000000D+00 E= 1.585191D+00
MO Center= -3.9D-01, -6.0D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.675070 4 C s 39 -7.485680 2 C s
109 -6.697878 4 C s 10 6.177097 1 C s
14 4.870129 1 C s 43 4.234425 2 C s
122 -2.846257 4 C dyy 124 -2.795281 4 C dzz
53 2.766243 2 C dxx 157 -2.748572 8 H s
Vector 111 Occ=0.000000D+00 E= 1.595473D+00
MO Center= -5.4D-01, -6.5D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.975154 2 C s 10 -6.796448 1 C s
43 -5.099741 2 C s 56 -3.286527 2 C dyy
35 -3.033664 2 C s 109 2.975401 4 C s
58 -2.844807 2 C dzz 53 -2.495245 2 C dxx
167 1.975387 9 H s 26 -1.746333 1 C dxz
Vector 112 Occ=0.000000D+00 E= 1.620502D+00
MO Center= -8.2D-01, -3.7D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.925451 2 C s 105 -6.485760 4 C s
10 4.857659 1 C s 39 3.860797 2 C s
176 -2.892962 10 H s 55 -2.732712 2 C dxz
80 -2.639854 3 Cl s 177 -2.577586 10 H s
109 -2.514408 4 C s 26 -2.472372 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.635389D+00
MO Center= -9.0D-01, -3.8D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.073985 2 C s 43 -10.542987 2 C s
14 10.184517 1 C s 35 -5.840645 2 C s
58 -4.830150 2 C dzz 105 -4.824041 4 C s
176 4.599362 10 H s 56 -3.570670 2 C dyy
109 3.567547 4 C s 53 -3.287567 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.728333D+00
MO Center= -4.6D-01, -8.8D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.580369 1 C s 136 -4.660933 6 H s
6 -4.599092 1 C s 64 4.433473 3 Cl s
109 4.143779 4 C s 27 -4.019886 1 C dyy
119 3.980412 4 C dxx 39 -3.747417 2 C s
146 3.270392 7 H s 43 -2.968121 2 C s
Vector 115 Occ=0.000000D+00 E= 1.766022D+00
MO Center= -8.5D-02, -5.1D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.649296 1 C s 80 -4.739055 3 Cl s
64 4.255841 3 Cl s 126 -4.132284 5 H s
101 3.442025 4 C s 54 3.144296 2 C dxy
43 2.912117 2 C s 53 -2.765565 2 C dxx
6 2.723481 1 C s 123 -2.528047 4 C dyz
Vector 116 Occ=0.000000D+00 E= 1.824130D+00
MO Center= 3.3D-01, 4.6D-01, 4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.010197 3 Cl s 39 -6.103701 2 C s
80 -5.575431 3 Cl s 95 -4.562548 3 Cl dzz
90 -4.539241 3 Cl dxx 93 -4.539796 3 Cl dyy
35 2.915644 2 C s 53 2.761343 2 C dxx
109 2.473095 4 C s 58 2.241318 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.355852D+00
MO Center= 3.8D-01, 8.0D-01, 6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.067716 4 C s 14 1.947118 1 C s
74 1.726925 3 Cl px 71 -1.548965 3 Cl px
75 -1.138732 3 Cl py 72 1.024036 3 Cl py
77 -1.017406 3 Cl px 44 0.894833 2 C px
43 0.767603 2 C s 78 0.733691 3 Cl py
Vector 118 Occ=0.000000D+00 E= 2.372668D+00
MO Center= 4.8D-01, 9.4D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.105398 2 C s 39 -2.527174 2 C s
76 1.638507 3 Cl pz 73 -1.468498 3 Cl pz
80 -1.227241 3 Cl s 109 -1.112188 4 C s
10 1.073767 1 C s 105 1.070569 4 C s
75 -1.044104 3 Cl py 74 -1.007544 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.456513D+00
MO Center= 4.1D-01, 7.7D-01, 6.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.173439 2 C s 39 3.016619 2 C s
14 -2.571957 1 C s 10 -2.059151 1 C s
105 -1.703570 4 C s 109 -1.266575 4 C s
85 1.060482 3 Cl dxy 6 0.865595 1 C s
46 0.770220 2 C pz 176 -0.738704 10 H s
Vector 120 Occ=0.000000D+00 E= 2.475537D+00
MO Center= 4.5D-01, 8.7D-01, 6.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.614500 2 C s 105 -2.071049 4 C s
109 -1.816624 4 C s 10 1.308941 1 C s
80 -1.033643 3 Cl s 107 -0.914438 4 C py
86 -0.885069 3 Cl dxz 40 0.776095 2 C px
46 0.751032 2 C pz 41 -0.743395 2 C py
Vector 121 Occ=0.000000D+00 E= 2.491704D+00
MO Center= 4.3D-01, 7.2D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.970973 3 Cl s 75 1.542716 3 Cl py
109 -1.319045 4 C s 42 1.285368 2 C pz
76 1.284806 3 Cl pz 72 -1.158539 3 Cl py
45 -1.095760 2 C py 73 -0.944429 3 Cl pz
39 0.847372 2 C s 88 -0.741507 3 Cl dyz
Vector 122 Occ=0.000000D+00 E= 2.542062D+00
MO Center= 8.7D-02, 5.7D-01, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.687531 2 C s 10 1.628872 1 C s
43 -1.605481 2 C s 40 1.567780 2 C px
86 -1.087362 3 Cl dxz 156 -1.091525 8 H s
101 -1.038471 4 C s 126 1.034838 5 H s
109 0.949891 4 C s 136 0.937541 6 H s
Vector 123 Occ=0.000000D+00 E= 2.588455D+00
MO Center= 4.2D-01, 6.3D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.746111 2 C s 14 -3.056231 1 C s
39 -2.991608 2 C s 109 -2.099030 4 C s
41 1.187689 2 C py 136 -0.955886 6 H s
46 -0.926161 2 C pz 105 0.891104 4 C s
177 -0.873487 10 H s 89 0.846343 3 Cl dzz
Vector 124 Occ=0.000000D+00 E= 2.647519D+00
MO Center= -9.6D-01, -2.0D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.780814 2 C s 39 -2.773331 2 C s
176 2.690937 10 H s 146 -2.631299 7 H s
109 -2.352193 4 C s 156 2.084990 8 H s
13 -1.961272 1 C pz 14 -1.768485 1 C s
42 1.652377 2 C pz 166 -1.531296 9 H s
Vector 125 Occ=0.000000D+00 E= 2.741332D+00
MO Center= 2.6D-01, 2.3D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.896716 3 Cl s 43 -3.456581 2 C s
39 -2.865562 2 C s 14 1.675292 1 C s
136 -1.530279 6 H s 94 1.459416 3 Cl dyz
90 -1.442253 3 Cl dxx 42 -1.236596 2 C pz
63 -1.234820 3 Cl s 88 -1.197485 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.750693D+00
MO Center= -3.1D-01, -6.2D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.831213 3 Cl s 109 4.233282 4 C s
166 -2.896101 9 H s 136 2.801409 6 H s
43 -2.393259 2 C s 126 1.700090 5 H s
101 -1.396624 4 C s 45 1.370601 2 C py
80 -1.315597 3 Cl s 39 -1.284091 2 C s
Vector 127 Occ=0.000000D+00 E= 2.784169D+00
MO Center= 8.8D-02, -1.3D+00, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.799208 5 H s 128 -1.488618 5 H s
14 1.322687 1 C s 125 -1.285911 5 H s
110 -1.255024 4 C px 64 -1.240413 3 Cl s
108 -1.244246 4 C pz 109 1.213562 4 C s
106 1.196979 4 C px 166 1.089748 9 H s
Vector 128 Occ=0.000000D+00 E= 2.863261D+00
MO Center= -1.4D-01, -4.5D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.339876 6 H s 146 -3.116368 7 H s
43 2.079128 2 C s 106 -1.944483 4 C px
12 1.860935 1 C py 14 -1.838167 1 C s
39 -1.522314 2 C s 110 1.486094 4 C px
138 -1.173581 6 H s 101 -1.119880 4 C s
Vector 129 Occ=0.000000D+00 E= 2.903881D+00
MO Center= 1.8D-02, -1.0D+00, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -2.859011 1 C s 10 2.794493 1 C s
166 -1.680722 9 H s 176 -1.628373 10 H s
156 -1.210280 8 H s 40 1.131777 2 C px
104 -1.061257 4 C pz 136 -1.065979 6 H s
43 0.865240 2 C s 110 -0.865198 4 C px
Vector 130 Occ=0.000000D+00 E= 2.930962D+00
MO Center= -2.4D-01, -2.3D-01, -5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.968898 10 H s 156 -2.594471 8 H s
35 -1.803785 2 C s 42 1.737964 2 C pz
41 -1.669143 2 C py 43 1.612313 2 C s
126 -1.547590 5 H s 14 -1.509827 1 C s
184 1.500191 10 H pz 178 -1.418383 10 H s
Vector 131 Occ=0.000000D+00 E= 3.000954D+00
MO Center= -3.5D-01, -9.9D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.687734 2 C s 14 5.265666 1 C s
166 2.961208 9 H s 109 2.362245 4 C s
156 2.258436 8 H s 6 -1.917894 1 C s
101 -1.789949 4 C s 126 1.719497 5 H s
136 1.714651 6 H s 10 -1.688315 1 C s
Vector 132 Occ=0.000000D+00 E= 3.043965D+00
MO Center= -4.3D-01, -6.9D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.712716 1 C s 156 -2.301525 8 H s
126 2.047513 5 H s 105 -1.097459 4 C s
122 -1.069413 4 C dyy 166 -0.977030 9 H s
123 0.950624 4 C dyz 36 0.927177 2 C px
106 0.867722 4 C px 101 -0.860954 4 C s
Vector 133 Occ=0.000000D+00 E= 3.158818D+00
MO Center= -5.7D-01, -5.2D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.519832 7 H s 10 -1.837420 1 C s
136 1.698911 6 H s 43 -1.334866 2 C s
105 -1.315623 4 C s 12 -1.223665 1 C py
109 1.080478 4 C s 25 0.789007 1 C dxy
177 0.740093 10 H s 120 0.732295 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.214947D+00
MO Center= -1.3D+00, -4.4D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.919011 2 C s 166 -2.310234 9 H s
156 1.498050 8 H s 13 -1.295016 1 C pz
28 1.289215 1 C dyz 176 1.217031 10 H s
26 1.189811 1 C dxz 80 -0.993398 3 Cl s
17 0.927624 1 C pz 42 0.837762 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.248660D+00
MO Center= -9.2D-01, -3.7D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.098382 2 C s 109 -1.762494 4 C s
156 1.551376 8 H s 14 -1.428470 1 C s
146 -1.116308 7 H s 39 -0.986336 2 C s
126 0.882472 5 H s 176 -0.872532 10 H s
26 0.855132 1 C dxz 58 0.858976 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.326645D+00
MO Center= 2.5D-01, -1.5D+00, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.633930 2 C s 126 2.154074 5 H s
120 -1.373698 4 C dxy 121 1.256530 4 C dxz
64 -1.046685 3 Cl s 10 -0.974895 1 C s
115 -0.954003 4 C dxz 123 0.932258 4 C dyz
80 -0.843308 3 Cl s 117 -0.776964 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.368985D+00
MO Center= 3.3D-01, -1.4D+00, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.511636 1 C s 39 -2.259224 2 C s
43 -2.178206 2 C s 109 1.836716 4 C s
40 1.623636 2 C px 176 -1.543160 10 H s
106 -1.448622 4 C px 120 -1.413109 4 C dxy
42 -1.306347 2 C pz 136 1.150036 6 H s
Vector 138 Occ=0.000000D+00 E= 3.390599D+00
MO Center= -2.9D-02, -3.9D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.707887 2 C s 109 -2.113252 4 C s
35 1.790021 2 C s 10 -1.710784 1 C s
101 -1.668978 4 C s 41 -1.634888 2 C py
53 1.618834 2 C dxx 126 1.620190 5 H s
64 1.525039 3 Cl s 40 -1.490892 2 C px
Vector 139 Occ=0.000000D+00 E= 3.429284D+00
MO Center= -6.6D-01, -5.0D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.214622 1 C s 39 -3.459133 2 C s
6 -2.588344 1 C s 11 2.230938 1 C px
146 2.160065 7 H s 27 -1.869293 1 C dyy
57 -1.858343 2 C dyz 29 -1.841326 1 C dzz
156 1.664920 8 H s 43 -1.573500 2 C s
Vector 140 Occ=0.000000D+00 E= 3.445113D+00
MO Center= 5.0D-02, -1.1D+00, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.866633 1 C s 105 -2.702213 4 C s
109 2.153334 4 C s 43 -1.670299 2 C s
137 -1.243431 6 H s 11 1.189603 1 C px
14 1.150126 1 C s 35 -0.930937 2 C s
110 0.788060 4 C px 126 0.780958 5 H s
Vector 141 Occ=0.000000D+00 E= 3.482668D+00
MO Center= -1.0D-01, -9.0D-01, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.110920 4 C s 6 1.679965 1 C s
39 -1.671568 2 C s 101 -1.338475 4 C s
146 -1.301034 7 H s 27 1.185614 1 C dyy
124 -1.132470 4 C dzz 24 1.093434 1 C dxx
53 -1.047510 2 C dxx 156 -0.964237 8 H s
Vector 142 Occ=0.000000D+00 E= 3.513526D+00
MO Center= -3.0D-01, -8.4D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.187187 2 C py 43 2.164378 2 C s
136 -1.794877 6 H s 109 -1.618517 4 C s
101 1.523259 4 C s 105 1.516548 4 C s
42 -1.473651 2 C pz 25 -1.234898 1 C dxy
119 1.117210 4 C dxx 40 -0.950741 2 C px
Vector 143 Occ=0.000000D+00 E= 3.526594D+00
MO Center= -1.1D+00, -4.1D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.410231 2 C pz 176 2.046013 10 H s
26 -1.792305 1 C dxz 43 -1.693349 2 C s
39 1.543884 2 C s 13 -1.316530 1 C pz
35 -1.181646 2 C s 109 1.160569 4 C s
20 1.151937 1 C dxz 105 -1.140598 4 C s
Vector 144 Occ=0.000000D+00 E= 3.531462D+00
MO Center= -4.5D-01, -4.6D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.002144 2 C s 10 -3.621074 1 C s
40 -3.095096 2 C px 11 -2.476374 1 C px
14 1.578226 1 C s 43 -1.433471 2 C s
24 -1.388611 1 C dxx 53 1.294603 2 C dxx
44 1.221562 2 C px 36 -1.212899 2 C px
Vector 145 Occ=0.000000D+00 E= 3.576532D+00
MO Center= -7.7D-01, -5.5D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.938277 8 H s 57 -1.836890 2 C dyz
9 1.826433 1 C pz 10 -1.588391 1 C s
11 -1.120361 1 C px 40 -1.091489 2 C px
176 -1.095766 10 H s 109 -1.037296 4 C s
105 0.969728 4 C s 164 0.961311 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.592905D+00
MO Center= -1.6D-01, -5.9D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.113769 2 C s 109 3.182456 4 C s
105 -2.935251 4 C s 41 -2.270610 2 C py
43 -2.221872 2 C s 176 1.887012 10 H s
45 1.529817 2 C py 58 -1.512179 2 C dzz
38 1.407294 2 C pz 107 -1.384347 4 C py
Vector 147 Occ=0.000000D+00 E= 3.647124D+00
MO Center= -1.4D-01, -5.2D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.592130 2 C dxz 105 -2.533602 4 C s
54 -2.090048 2 C dxy 39 2.027527 2 C s
176 1.872632 10 H s 156 1.800012 8 H s
107 -1.624295 4 C py 6 -1.525482 1 C s
166 1.444899 9 H s 26 1.208986 1 C dxz
Vector 148 Occ=0.000000D+00 E= 3.668925D+00
MO Center= -3.1D-01, -5.8D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.711623 10 H s 105 -2.665294 4 C s
6 2.617986 1 C s 166 -2.539352 9 H s
39 2.323517 2 C s 43 2.216261 2 C s
107 -2.091643 4 C py 146 -2.037232 7 H s
35 1.963246 2 C s 14 -1.946571 1 C s
Vector 149 Occ=0.000000D+00 E= 3.690326D+00
MO Center= -1.0D+00, -3.9D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.554433 8 H s 9 -2.800032 1 C pz
13 -2.263862 1 C pz 43 -2.270577 2 C s
166 -1.925934 9 H s 105 1.829355 4 C s
28 1.750117 1 C dyz 39 -1.706472 2 C s
54 1.618850 2 C dxy 57 -1.454189 2 C dyz
Vector 150 Occ=0.000000D+00 E= 3.712742D+00
MO Center= -8.0D-01, -4.7D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.829442 7 H s 43 -2.763128 2 C s
8 2.669044 1 C py 166 2.662002 9 H s
126 2.611381 5 H s 12 1.895350 1 C py
109 1.766026 4 C s 25 -1.619223 1 C dxy
28 -1.533460 1 C dyz 55 -1.397085 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.751608D+00
MO Center= -2.9D-01, -6.5D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.987192 2 C s 14 -3.893968 1 C s
109 -3.304591 4 C s 101 2.923798 4 C s
176 -2.508876 10 H s 136 -2.362000 6 H s
119 2.305042 4 C dxx 126 -2.265876 5 H s
58 2.016160 2 C dzz 54 1.856296 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.818798D+00
MO Center= -1.7D+00, -4.3D-01, -6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.659016 7 H pz 160 -0.613285 8 H py
14 -0.553827 1 C s 170 0.547538 9 H py
154 -0.531895 7 H pz 173 -0.528655 9 H py
119 -0.515651 4 C dxx 171 -0.511779 9 H pz
136 0.495659 6 H s 166 -0.497591 9 H s
Vector 153 Occ=0.000000D+00 E= 3.844898D+00
MO Center= -1.8D-01, -1.2D+00, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.347776 6 H s 43 -2.852439 2 C s
102 -2.860356 4 C px 109 2.254417 4 C s
119 -2.228522 4 C dxx 146 -2.019351 7 H s
120 1.948626 4 C dxy 123 -1.615897 4 C dyz
126 -1.550151 5 H s 39 1.339547 2 C s
Vector 154 Occ=0.000000D+00 E= 3.942061D+00
MO Center= -5.5D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.024132 2 C s 39 1.341509 2 C s
14 -1.311709 1 C s 136 1.038384 6 H s
105 -0.906950 4 C s 102 -0.901623 4 C px
25 -0.871639 1 C dxy 119 -0.733418 4 C dxx
176 -0.715704 10 H s 8 0.644633 1 C py
Vector 155 Occ=0.000000D+00 E= 3.968507D+00
MO Center= -5.6D-01, -7.3D-01, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.735859 1 C s 11 -1.454564 1 C px
105 1.245376 4 C s 109 -1.187239 4 C s
40 -1.052452 2 C px 146 -1.051411 7 H s
157 -0.989108 8 H s 57 0.977838 2 C dyz
7 -0.968002 1 C px 15 0.889261 1 C px
Vector 156 Occ=0.000000D+00 E= 4.003882D+00
MO Center= 6.3D-01, -1.8D+00, -1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.700712 2 C s 39 1.082503 2 C s
141 0.829721 6 H pz 14 -0.806317 1 C s
144 -0.718608 6 H pz 64 -0.692124 3 Cl s
108 0.607916 4 C pz 127 -0.585298 5 H s
131 0.571815 5 H pz 130 0.566308 5 H py
Vector 157 Occ=0.000000D+00 E= 4.021709D+00
MO Center= 5.2D-01, -1.8D+00, 2.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.795804 2 C s 80 -1.505536 3 Cl s
109 -1.140874 4 C s 14 -1.081231 1 C s
46 0.916641 2 C pz 39 -0.900864 2 C s
121 -0.830759 4 C dxz 115 0.699203 4 C dxz
44 -0.669246 2 C px 120 -0.671845 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.047087D+00
MO Center= -1.1D+00, -5.4D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.359477 2 C pz 14 1.304890 1 C s
105 1.191357 4 C s 176 -1.193542 10 H s
39 -1.106156 2 C s 136 -0.984578 6 H s
64 0.959551 3 Cl s 35 0.934188 2 C s
46 -0.855314 2 C pz 43 -0.839804 2 C s
Vector 159 Occ=0.000000D+00 E= 4.057530D+00
MO Center= -9.5D-01, -4.7D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.870492 1 C s 43 -1.561484 2 C s
39 -1.147174 2 C s 11 -1.105662 1 C px
146 -0.862406 7 H s 147 -0.851101 7 H s
106 -0.831881 4 C px 105 0.813824 4 C s
6 0.801571 1 C s 109 -0.769032 4 C s
Vector 160 Occ=0.000000D+00 E= 4.101552D+00
MO Center= -4.2D-01, -8.2D-02, -9.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.044971 2 C s 39 -1.819229 2 C s
41 1.754794 2 C py 105 1.651261 4 C s
14 -1.190702 1 C s 136 -1.000997 6 H s
40 0.966463 2 C px 35 0.842576 2 C s
176 -0.841263 10 H s 64 -0.823305 3 Cl s
Vector 161 Occ=0.000000D+00 E= 4.115841D+00
MO Center= -3.0D-01, -7.4D-01, -6.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.664173 2 C s 105 -1.619967 4 C s
107 -1.144874 4 C py 14 1.015506 1 C s
101 1.004168 4 C s 13 0.995575 1 C pz
157 -0.924030 8 H s 119 0.635566 4 C dxx
140 -0.603884 6 H py 182 -0.597163 10 H px
Vector 162 Occ=0.000000D+00 E= 4.135771D+00
MO Center= -9.3D-01, -3.7D-02, -7.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.421437 4 C s 41 1.121430 2 C py
42 -1.080085 2 C pz 39 -0.704632 2 C s
179 -0.690499 10 H px 182 0.684935 10 H px
28 0.635937 1 C dyz 36 0.632534 2 C px
176 -0.635092 10 H s 162 0.571583 8 H px
Vector 163 Occ=0.000000D+00 E= 4.146892D+00
MO Center= -8.6D-01, -3.8D-01, -4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.464127 2 C s 10 1.278675 1 C s
40 1.181991 2 C px 41 -1.031999 2 C py
39 -0.949012 2 C s 12 0.891146 1 C py
14 -0.853875 1 C s 13 0.765210 1 C pz
163 -0.741051 8 H py 160 0.711526 8 H py
Vector 164 Occ=0.000000D+00 E= 4.205771D+00
MO Center= -5.5D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.670408 2 C s 105 -1.815973 4 C s
10 -1.463767 1 C s 107 -1.286290 4 C py
12 1.185474 1 C py 40 -1.092302 2 C px
106 0.975448 4 C px 41 -0.877063 2 C py
35 -0.850403 2 C s 129 0.597380 5 H px
Vector 165 Occ=0.000000D+00 E= 4.284742D+00
MO Center= -3.3D-01, -9.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.046906 2 C s 105 -3.114748 4 C s
43 2.624166 2 C s 126 1.682462 5 H s
10 -1.669377 1 C s 11 -1.341148 1 C px
136 1.338275 6 H s 103 1.308949 4 C py
121 1.245492 4 C dxz 37 1.014781 2 C py
Vector 166 Occ=0.000000D+00 E= 4.311514D+00
MO Center= -1.3D+00, -6.3D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.528656 1 C s 43 2.242899 2 C s
14 2.084920 1 C s 64 -1.861529 3 Cl s
109 -1.684062 4 C s 136 1.638483 6 H s
119 -1.349265 4 C dxx 156 -1.276967 8 H s
146 -1.107439 7 H s 157 -1.072741 8 H s
Vector 167 Occ=0.000000D+00 E= 4.560938D+00
MO Center= -2.1D-01, -6.8D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.848268 3 Cl s 80 -3.381281 3 Cl s
14 3.286315 1 C s 43 3.135902 2 C s
63 2.262129 3 Cl s 93 -1.542750 3 Cl dyy
95 -1.509482 3 Cl dzz 90 -1.468846 3 Cl dxx
62 -1.251558 3 Cl s 105 1.164966 4 C s
Vector 168 Occ=0.000000D+00 E= 4.604627D+00
MO Center= 4.2D-01, 7.0D-01, 5.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.702084 3 Cl s 63 6.548652 3 Cl s
90 -4.143183 3 Cl dxx 93 -4.083661 3 Cl dyy
95 -4.075963 3 Cl dzz 43 -3.846564 2 C s
109 3.557500 4 C s 62 -3.535746 3 Cl s
84 -3.071310 3 Cl dxx 87 -3.082894 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.842233D+00
MO Center= -2.3D-01, -8.5D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.622792 2 C s 36 1.597592 2 C px
7 1.409329 1 C px 40 1.180014 2 C px
80 1.032634 3 Cl s 103 -0.999271 4 C py
24 0.951140 1 C dxx 6 0.935297 1 C s
64 -0.928740 3 Cl s 44 -0.827825 2 C px
Vector 170 Occ=0.000000D+00 E= 4.958608D+00
MO Center= 9.4D-02, -6.7D-01, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.228619 2 C s 14 -2.217303 1 C s
109 -1.262832 4 C s 103 -1.217868 4 C py
37 -1.192512 2 C py 101 -1.074054 4 C s
56 1.063493 2 C dyy 177 -1.023398 10 H s
119 -1.001202 4 C dxx 38 0.992930 2 C pz
Vector 171 Occ=0.000000D+00 E= 4.990244D+00
MO Center= -7.9D-02, -1.3D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.026329 4 C px 110 -0.907447 4 C px
137 0.910114 6 H s 9 0.856700 1 C pz
139 0.816248 6 H px 156 -0.731497 8 H s
127 -0.714092 5 H s 20 -0.572918 1 C dxz
113 0.569306 4 C dxx 161 0.568827 8 H pz
Vector 172 Occ=0.000000D+00 E= 5.033669D+00
MO Center= -1.4D+00, -6.2D-01, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.259573 9 H s 8 1.166367 1 C py
22 -1.105049 1 C dyz 126 -0.987583 5 H s
109 -0.969688 4 C s 9 0.916920 1 C pz
64 -0.892746 3 Cl s 80 0.760548 3 Cl s
19 -0.746002 1 C dxy 55 0.689840 2 C dxz
Vector 173 Occ=0.000000D+00 E= 5.054395D+00
MO Center= -1.1D+00, -4.2D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.704747 2 C s 109 -2.206975 4 C s
146 -1.147108 7 H s 8 1.087194 1 C py
54 0.994684 2 C dxy 9 -0.988258 1 C pz
14 -0.876346 1 C s 55 -0.795419 2 C dxz
156 0.795421 8 H s 102 0.731306 4 C px
Vector 174 Occ=0.000000D+00 E= 8.713043D+00
MO Center= 2.8D-01, -9.8D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.978612 2 C s 101 5.364325 4 C s
43 -4.276798 2 C s 35 3.928444 2 C s
105 3.495831 4 C s 14 2.351086 1 C s
116 -2.362602 4 C dyy 113 -2.349744 4 C dxx
118 -2.340046 4 C dzz 50 -2.268687 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.793596D+00
MO Center= -1.0D+00, -4.9D-01, -4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.717897 1 C s 6 5.621641 1 C s
39 4.033763 2 C s 105 -3.537531 4 C s
18 -2.679329 1 C dxx 21 -2.671613 1 C dyy
23 -2.680551 1 C dzz 35 2.508939 2 C s
101 -2.196154 4 C s 27 -2.151956 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.840323D+00
MO Center= -3.3D-01, -7.3D-01, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.362682 2 C s 10 -5.381929 1 C s
105 -4.855172 4 C s 101 -3.632482 4 C s
6 -3.345410 1 C s 35 3.343022 2 C s
52 -1.910548 2 C dzz 58 -1.895978 2 C dzz
50 -1.881980 2 C dyy 47 -1.845894 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441382D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.031147 3 Cl s 63 4.802733 3 Cl s
61 -3.153979 3 Cl s 84 -2.579828 3 Cl dxx
87 -2.582333 3 Cl dyy 89 -2.581939 3 Cl dzz
90 -2.008534 3 Cl dxx 93 -1.996202 3 Cl dyy
95 -1.997050 3 Cl dzz 80 -1.501798 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613850D+01
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.608720 3 Cl pz 67 2.586492 3 Cl pz
69 -2.265722 3 Cl py 66 -2.246176 3 Cl py
73 -1.860021 3 Cl pz 72 1.612350 3 Cl py
43 1.549527 2 C s 109 -1.040562 4 C s
76 1.020936 3 Cl pz 75 -0.879856 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616589D+01
MO Center= 5.2D-01, 9.6D-01, 7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.236682 3 Cl px 65 3.209660 3 Cl px
71 -2.308993 3 Cl px 74 1.266707 3 Cl px
69 -1.003415 3 Cl py 66 -0.995097 3 Cl py
72 0.717233 3 Cl py 70 -0.699990 3 Cl pz
67 -0.694244 3 Cl pz 77 -0.591639 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.725596D+01
MO Center= 5.0D-01, 9.3D-01, 7.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.488501 3 Cl py 69 2.484326 3 Cl py
67 2.228881 3 Cl pz 70 2.224858 3 Cl pz
72 -1.934509 3 Cl py 39 1.882871 2 C s
73 -1.736061 3 Cl pz 75 1.409154 3 Cl py
43 -1.295088 2 C s 76 1.274528 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463264D+01
MO Center= 4.4D-01, -1.3D+00, -2.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.089942 4 C s 101 5.628073 4 C s
39 5.349246 2 C s 97 -4.004193 4 C s
43 -3.720931 2 C s 14 2.669266 1 C s
116 -2.433262 4 C dyy 118 -2.426618 4 C dzz
113 -2.396049 4 C dxx 96 2.274496 4 C s
Vector 182 Occ=0.000000D+00 E= 3.499121D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.247092 1 C s 6 5.401384 1 C s
39 4.499873 2 C s 2 -4.047444 1 C s
105 -2.981147 4 C s 18 -2.477278 1 C dxx
24 -2.473483 1 C dxx 21 -2.444117 1 C dyy
23 -2.454841 1 C dzz 27 -2.381404 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534983D+01
MO Center= -2.5D-01, -4.9D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.071817 2 C s 10 -5.905354 1 C s
105 -4.828745 4 C s 35 3.837752 2 C s
31 -3.727618 2 C s 43 -2.940482 2 C s
58 -2.882869 2 C dzz 56 -2.759292 2 C dyy
53 -2.740909 2 C dxx 109 2.459409 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214164D+02
MO Center= 5.1D-01, 9.6D-01, 7.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978689 3 Cl s 61 -1.764368 3 Cl s
59 -1.555373 3 Cl s 64 1.155974 3 Cl s
63 1.090737 3 Cl s 62 0.778598 3 Cl s
84 -0.619337 3 Cl dxx 87 -0.619822 3 Cl dyy
89 -0.619732 3 Cl dzz 90 -0.456021 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.974 0.974 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.977 0.979 0.950 0.993 0.936 0.983 0.997
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.904 0.985 0.988 0.984 0.972 0.986 0.978 0.948 0.979 0.909
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 40 40
overlap 0.867 0.886 0.931 0.713 0.589 0.668 0.850 0.685 0.623 0.674
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 42 43 44 45 46 47 48 49 51
overlap 0.594 0.913 0.928 0.945 0.989 0.970 0.988 0.990 0.986 0.860
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.870 0.992 0.969 0.973 0.991 0.944 0.939 0.994 0.990 0.988
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 68 70
overlap 0.986 0.874 0.869 0.912 0.990 0.689 0.725 0.685 0.681 0.918
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.910 0.945 0.981 0.712 0.714 0.967 0.983 0.995 0.996 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 0.993 0.998 0.991 0.992 0.976 0.985 0.990 0.987 0.993 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 0.992 0.999 0.987 0.994 0.992 0.991 0.996 0.991 0.974 0.975
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 0.998 0.997 0.994 0.997 0.890 0.907 0.912 0.930 0.865
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.857 0.978 0.990 0.994 0.994 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.976 0.963 0.973 0.964 0.940 0.996
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.972 0.997 0.994 0.987 0.974 0.964 0.967 0.877 0.927 0.970
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.759 0.844 0.812 0.842 0.838 0.833 0.922 0.939 0.982 0.992
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.989 0.999 0.997 0.982 0.846 0.895 0.736 0.984 0.991 0.833
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 171
overlap 0.819 0.994 0.981 0.970 0.960 0.975 0.971 0.981 0.974 0.738
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.778 0.922 0.937 0.955 0.934 0.942 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.999 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7563 (Exact = 0.7500)
center of mass
--------------
x = 0.03968211 y = 0.05469149 z = 0.19494442
moments of inertia (a.u.)
------------------
371.994802850185 -40.017092696554 -87.103001822872
-40.017092696554 306.314017479979 -110.346932921863
-87.103001822872 -110.346932921863 467.438688791219
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.310233 0.605314 1.596747 -2.512294
1 0 1 0 -0.590128 2.655662 0.062899 -3.308689
1 0 0 1 -0.514667 -2.155744 -2.500684 4.141761
2 2 0 0 -23.755701 -75.137994 -73.498327 124.880620
2 1 1 0 -0.507654 -7.727411 -10.166108 17.385864
2 1 0 1 -0.273592 -23.673274 -23.713707 47.113389
2 0 2 0 -24.796525 -92.494418 -81.970707 149.668601
2 0 1 1 -0.979473 -28.725557 -26.236485 53.982569
2 0 0 2 -24.684521 -44.393300 -42.054923 61.763701
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.943089 -0.567374 -1.017210 0.002801 -0.000022 -0.001302
2 C -0.089873 -0.568340 -0.966797 -0.001460 0.000666 0.003495
3 Cl 0.972902 1.806531 1.376330 -0.000218 -0.000811 -0.001297
4 C 1.056765 -3.009098 -0.318737 -0.001494 -0.000158 -0.003585
5 H 0.022777 -4.326197 0.852012 0.000450 -0.000293 0.000635
6 H 3.077751 -3.261500 -0.480724 0.001655 -0.000164 0.001630
7 H -3.675378 1.281805 -1.543612 -0.000507 0.000268 -0.000497
8 H -3.687258 -1.063940 0.838847 -0.000025 0.000174 0.000377
9 H -3.610138 -1.957338 -2.385219 -0.000367 0.000294 0.000486
10 H 0.677808 0.176334 -2.720689 -0.000835 0.000045 0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.86 |
----------------------------------------
| WALL | 0.06 | 35.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -578.04812535 -2.2D-05 0.00188 0.00054 0.00907 0.03061 3449.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51009 -0.00188
2 Stretch 1 7 1.08872 0.00055
3 Stretch 1 8 1.09032 0.00031
4 Stretch 1 9 1.09072 -0.00040
5 Stretch 2 3 1.85286 -0.00148
6 Stretch 2 4 1.46765 0.00048
7 Stretch 2 10 1.08707 -0.00034
8 Stretch 4 5 1.08120 0.00032
9 Stretch 4 6 1.08117 0.00153
10 Bend 1 2 3 108.36529 -0.00009
11 Bend 1 2 4 114.69542 0.00070
12 Bend 1 2 10 111.00424 -0.00052
13 Bend 2 1 7 111.14331 0.00021
14 Bend 2 1 8 110.18927 -0.00017
15 Bend 2 1 9 109.57696 0.00037
16 Bend 2 4 5 119.47024 0.00013
17 Bend 2 4 6 119.94356 0.00015
18 Bend 3 2 4 108.36348 -0.00004
19 Bend 3 2 10 102.24236 0.00003
20 Bend 4 2 10 111.34696 -0.00015
21 Bend 5 4 6 117.79976 -0.00043
22 Bend 7 1 8 108.57488 -0.00004
23 Bend 7 1 9 108.73004 -0.00028
24 Bend 8 1 9 108.57044 -0.00010
25 Torsion 1 2 4 5 -27.56574 -0.00034
26 Torsion 1 2 4 6 171.74679 0.00029
27 Torsion 3 2 1 7 59.89319 -0.00014
28 Torsion 3 2 1 8 -60.51142 -0.00010
29 Torsion 3 2 1 9 -179.91174 -0.00011
30 Torsion 3 2 4 5 93.63547 -0.00001
31 Torsion 3 2 4 6 -67.05199 0.00061
32 Torsion 4 2 1 7 -178.90659 0.00021
33 Torsion 4 2 1 8 60.68880 0.00025
34 Torsion 4 2 1 9 -58.71152 0.00024
35 Torsion 5 4 2 10 -154.67253 -0.00008
36 Torsion 6 4 2 10 44.64000 0.00055
37 Torsion 7 1 2 10 -51.62485 0.00014
38 Torsion 8 1 2 10 -172.02946 0.00018
39 Torsion 9 1 2 10 68.57022 0.00017
Restricting large step in mode 1 eval= 4.8D-04 step=-6.3D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3449.0
Time prior to 1st pass: 3449.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0475222136 -7.34D+02 3.24D-04 9.20D-04 3471.4
2.17D-04 6.15D-04
d= 0,ls=0.0,diis 2 -578.0481987741 -6.77D-04 7.08D-05 2.81D-05 3493.8
6.01D-05 5.08D-05
d= 0,ls=0.0,diis 3 -578.0482773683 -7.86D-05 4.37D-05 3.43D-06 3516.3
3.90D-05 1.05D-05
d= 0,ls=0.0,diis 4 -578.0482951979 -1.78D-05 1.95D-05 1.64D-06 3538.7
2.14D-05 2.36D-06
d= 0,ls=0.0,diis 5 -578.0482976054 -2.41D-06 5.29D-06 9.55D-08 3561.1
5.65D-06 1.68D-07
d= 0,ls=0.0,diis 6 -578.0482978450 -2.40D-07 1.52D-06 3.36D-08 3583.5
1.27D-06 2.72D-08
Total DFT energy = -578.048297844991
One electron energy = -1103.128637120556
Coulomb energy = 415.408525823024
Exchange-Corr. energy = -46.665011848766
Nuclear repulsion energy = 156.336825301306
Numeric. integr. density = 40.999989094419
Total iterative time = 134.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026540D+02
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061568D+01
MO Center= -4.6D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453163 2 C s
39 0.072800 2 C s 43 -0.026332 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056923D+01
MO Center= 5.5D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566440 4 C s 97 0.453593 4 C s
105 0.049074 4 C s 101 0.031352 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054760D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453574 1 C s
10 0.053225 1 C s 6 0.030757 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795708D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498401 3 Cl s
60 -0.327517 3 Cl s 59 -0.121972 3 Cl s
64 0.025057 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521880D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.922182 3 Cl py 67 0.780633 3 Cl pz
65 0.271599 3 Cl px 69 0.250010 3 Cl py
70 0.211635 3 Cl pz 68 0.073637 3 Cl px
72 0.034050 3 Cl py 73 0.029105 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514441D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.762414 3 Cl py 65 0.733431 3 Cl px
67 0.645001 3 Cl pz 69 -0.206583 3 Cl py
68 0.198732 3 Cl px 70 0.174770 3 Cl pz
72 -0.027310 3 Cl py 71 0.026512 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.514053D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960928 3 Cl px 67 -0.713371 3 Cl pz
66 0.320882 3 Cl py 68 0.260369 3 Cl px
70 -0.193288 3 Cl pz 69 0.086947 3 Cl py
71 0.034633 3 Cl px 73 -0.025738 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.664216D-01
MO Center= 9.2D-02, 6.4D-02, 2.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.426296 3 Cl s 35 0.311589 2 C s
62 -0.249096 3 Cl s 101 0.166680 4 C s
6 0.148668 1 C s 64 0.137475 3 Cl s
61 -0.129563 3 Cl s 31 -0.108935 2 C s
105 0.090108 4 C s 80 0.089224 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581957D-01
MO Center= -1.5D-02, 5.0D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.497615 3 Cl s 62 -0.290003 3 Cl s
6 -0.219747 1 C s 101 -0.203590 4 C s
64 0.194295 3 Cl s 35 -0.166714 2 C s
61 -0.151147 3 Cl s 105 -0.098703 4 C s
109 -0.095679 4 C s 43 0.089928 2 C s
Vector 11 Occ=1.000000D+00 E=-7.960217D-01
MO Center= -5.0D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.343229 4 C s 6 0.331399 1 C s
105 -0.166798 4 C s 10 0.129657 1 C s
97 0.119590 4 C s 2 -0.117556 1 C s
36 -0.098094 2 C px 96 0.077246 4 C s
1 -0.076779 1 C s 135 -0.069426 6 H s
Vector 12 Occ=1.000000D+00 E=-6.742956D-01
MO Center= -8.3D-02, -6.0D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336553 2 C s 101 -0.205886 4 C s
6 -0.159134 1 C s 63 -0.157893 3 Cl s
176 0.117233 10 H s 105 -0.111190 4 C s
175 0.111414 10 H s 31 -0.102484 2 C s
64 -0.097476 3 Cl s 103 0.096019 4 C py
Vector 13 Occ=1.000000D+00 E=-5.632695D-01
MO Center= -2.4D-02, -7.4D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.185194 4 C px 43 0.181458 2 C s
136 0.153698 6 H s 38 -0.146988 2 C pz
98 0.128581 4 C px 135 0.112912 6 H s
42 -0.108909 2 C pz 146 0.100795 7 H s
9 -0.099909 1 C pz 176 0.097606 10 H s
Vector 14 Occ=1.000000D+00 E=-5.241058D-01
MO Center= -6.3D-01, -2.2D-01, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169383 1 C py 64 -0.157487 3 Cl s
166 -0.153308 9 H s 37 0.144586 2 C py
76 -0.138883 3 Cl pz 75 -0.135463 3 Cl py
9 0.123637 1 C pz 74 -0.117754 3 Cl px
4 0.115705 1 C py 165 -0.115013 9 H s
Vector 15 Occ=1.000000D+00 E=-5.120227D-01
MO Center= -2.2D-01, -9.7D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.196870 4 C py 126 -0.169462 5 H s
36 0.145030 2 C px 99 0.133575 4 C py
156 0.126931 8 H s 125 -0.125673 5 H s
7 -0.122670 1 C px 75 -0.112881 3 Cl py
107 0.104952 4 C py 38 0.099299 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.543345D-01
MO Center= -3.2D-01, -5.0D-01, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176274 2 C px 7 0.166030 1 C px
75 0.159313 3 Cl py 102 0.139298 4 C px
40 -0.137130 2 C px 9 0.122453 1 C pz
76 0.122796 3 Cl pz 136 0.120773 6 H s
32 -0.113227 2 C px 106 0.111657 4 C px
Vector 17 Occ=1.000000D+00 E=-4.469937D-01
MO Center= -8.5D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.166736 1 C py 43 -0.160320 2 C s
76 0.159424 3 Cl pz 156 -0.159404 8 H s
146 0.139900 7 H s 12 0.138297 1 C py
37 -0.135002 2 C py 9 -0.132952 1 C pz
103 0.120030 4 C py 155 -0.118625 8 H s
Vector 18 Occ=1.000000D+00 E=-4.377348D-01
MO Center= -6.0D-01, -2.8D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.204684 3 Cl py 166 -0.151384 9 H s
8 0.138188 1 C py 9 0.137592 1 C pz
66 -0.131424 3 Cl py 102 -0.131820 4 C px
76 0.118527 3 Cl pz 38 -0.113804 2 C pz
13 0.109651 1 C pz 165 -0.108872 9 H s
Vector 19 Occ=1.000000D+00 E=-3.662898D-01
MO Center= 4.0D-01, 6.5D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.333674 3 Cl px 76 0.287323 3 Cl pz
75 -0.279265 3 Cl py 77 0.225487 3 Cl px
65 -0.205248 3 Cl px 78 -0.203319 3 Cl py
79 0.186507 3 Cl pz 67 -0.177339 3 Cl pz
66 0.171696 3 Cl py 71 0.155854 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.588598D-01
MO Center= 3.8D-01, 7.7D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.401464 3 Cl px 76 -0.309920 3 Cl pz
77 0.277093 3 Cl px 65 -0.246896 3 Cl px
79 -0.218617 3 Cl pz 67 0.189795 3 Cl pz
71 0.188324 3 Cl px 75 0.160378 3 Cl py
73 -0.144532 3 Cl pz 176 -0.136790 10 H s
Vector 21 Occ=1.000000D+00 E=-2.865556D-01
MO Center= 5.0D-01, -1.1D+00, -6.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.346068 4 C pz 104 0.314605 4 C pz
75 0.272511 3 Cl py 43 0.218835 2 C s
100 0.205711 4 C pz 107 0.200493 4 C py
80 -0.195425 3 Cl s 78 0.193853 3 Cl py
103 0.183076 4 C py 66 -0.161499 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.025521D-03
MO Center= -6.2D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.351513 1 C s 109 3.236127 4 C s
43 -2.265542 2 C s 178 -1.663055 10 H s
168 -1.535389 9 H s 128 -1.239824 5 H s
44 1.082120 2 C px 138 -1.067431 6 H s
46 -0.892663 2 C pz 148 -0.876539 7 H s
Vector 23 Occ=0.000000D+00 E= 1.345075D-02
MO Center= -4.4D-01, -1.1D+00, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.992790 2 C s 14 -4.008315 1 C s
178 -3.440991 10 H s 128 2.261750 5 H s
109 -1.564774 4 C s 158 1.347417 8 H s
46 -0.790808 2 C pz 45 0.755565 2 C py
168 0.734922 9 H s 138 -0.604641 6 H s
Vector 24 Occ=0.000000D+00 E= 1.565082D-02
MO Center= 1.9D-01, -1.2D+00, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.223032 1 C s 138 3.054350 6 H s
109 -3.024345 4 C s 148 -2.029074 7 H s
128 1.274250 5 H s 110 -1.083474 4 C px
168 -0.915251 9 H s 158 -0.865180 8 H s
43 -0.799290 2 C s 16 0.613793 1 C py
Vector 25 Occ=0.000000D+00 E= 3.107167D-02
MO Center= -2.1D+00, -8.6D-01, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.414281 9 H s 158 -2.541505 8 H s
148 -2.300595 7 H s 43 2.128128 2 C s
16 1.137786 1 C py 17 1.087261 1 C pz
14 -0.979307 1 C s 138 -0.789874 6 H s
80 -0.770232 3 Cl s 44 -0.694505 2 C px
Vector 26 Occ=0.000000D+00 E= 3.910117D-02
MO Center= -1.7D-02, -8.5D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.141157 2 C s 14 -4.851716 1 C s
138 4.424573 6 H s 128 -3.757874 5 H s
178 -3.540225 10 H s 109 -3.473784 4 C s
80 -2.035898 3 Cl s 110 -2.035548 4 C px
148 1.825253 7 H s 111 -1.514831 4 C py
Vector 27 Occ=0.000000D+00 E= 4.838770D-02
MO Center= -9.2D-01, -2.2D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.849316 2 C s 109 -7.666777 4 C s
148 4.348119 7 H s 158 -4.120958 8 H s
128 3.329196 5 H s 110 2.584836 4 C px
45 -2.094438 2 C py 14 -2.081577 1 C s
80 1.862342 3 Cl s 16 -1.781762 1 C py
Vector 28 Occ=0.000000D+00 E= 4.874568D-02
MO Center= 2.3D-01, 6.3D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.239188 3 Cl s 14 -3.296336 1 C s
138 2.984512 6 H s 128 -2.824808 5 H s
46 -2.755435 2 C pz 158 1.844927 8 H s
178 -1.731920 10 H s 110 -1.627420 4 C px
45 -1.533013 2 C py 82 -1.494547 3 Cl py
Vector 29 Occ=0.000000D+00 E= 7.378696D-02
MO Center= 2.0D-01, -4.8D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.653009 2 C s 109 -10.330783 4 C s
14 -8.805405 1 C s 178 3.789129 10 H s
168 -3.703880 9 H s 15 -3.357619 1 C px
46 3.354967 2 C pz 45 -3.130916 2 C py
111 -2.699903 4 C py 44 -2.537807 2 C px
Vector 30 Occ=0.000000D+00 E= 8.620642D-02
MO Center= -5.0D-01, -4.4D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.122509 4 C s 43 -6.738135 2 C s
45 4.800942 2 C py 111 2.890649 4 C py
158 -2.705196 8 H s 14 2.602579 1 C s
16 -2.279109 1 C py 80 -2.207753 3 Cl s
148 1.306542 7 H s 128 1.282813 5 H s
Vector 31 Occ=0.000000D+00 E= 9.037521D-02
MO Center= -6.3D-01, -4.5D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.053754 2 C s 14 -11.897623 1 C s
44 -5.235822 2 C px 15 -4.748584 1 C px
109 -4.528483 4 C s 80 -2.351349 3 Cl s
178 2.130816 10 H s 148 -1.682821 7 H s
46 1.634232 2 C pz 110 1.632245 4 C px
Vector 32 Occ=0.000000D+00 E= 1.055851D-01
MO Center= -1.4D-01, 2.3D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.448247 2 C s 109 -11.387442 4 C s
14 -6.514043 1 C s 45 -4.741342 2 C py
111 -3.794026 4 C py 168 3.359771 9 H s
15 -2.731276 1 C px 17 2.406963 1 C pz
158 -2.227299 8 H s 16 2.188782 1 C py
Vector 33 Occ=0.000000D+00 E= 1.112936D-01
MO Center= 1.5D-01, -2.7D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.773758 2 C s 14 -3.963717 1 C s
128 -3.364075 5 H s 44 -2.680220 2 C px
158 2.450834 8 H s 45 2.166407 2 C py
111 -2.044599 4 C py 80 -2.027283 3 Cl s
109 1.847029 4 C s 16 -1.361856 1 C py
Vector 34 Occ=0.000000D+00 E= 1.254500D-01
MO Center= -4.0D-01, -2.8D-02, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.591284 4 C s 43 -12.445580 2 C s
14 -11.235389 1 C s 46 -8.028949 2 C pz
44 -7.729026 2 C px 45 6.503755 2 C py
80 5.751179 3 Cl s 158 -5.016054 8 H s
111 4.921693 4 C py 17 4.707105 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.290062D-01
MO Center= 6.9D-01, -3.8D-02, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.199926 2 C s 109 -7.167459 4 C s
44 6.576088 2 C px 14 6.474488 1 C s
80 -3.617746 3 Cl s 111 -2.446782 4 C py
112 2.270632 4 C pz 81 -2.205816 3 Cl px
128 -1.647012 5 H s 15 1.554463 1 C px
Vector 36 Occ=0.000000D+00 E= 1.300232D-01
MO Center= -4.8D-01, -6.2D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.959131 1 C s 44 9.074410 2 C px
43 -6.274925 2 C s 111 -4.816177 4 C py
109 -4.339225 4 C s 128 -4.206058 5 H s
15 4.078304 1 C px 46 -2.992886 2 C pz
112 2.811074 4 C pz 178 -2.726767 10 H s
Vector 37 Occ=0.000000D+00 E= 1.323870D-01
MO Center= 1.5D-01, -2.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.839619 2 C s 80 -10.879965 3 Cl s
14 -9.434195 1 C s 46 6.261309 2 C pz
45 4.672415 2 C py 109 -3.944233 4 C s
15 -3.911970 1 C px 83 3.381962 3 Cl pz
17 -2.603289 1 C pz 112 -2.571203 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364988D-01
MO Center= -3.0D-01, -1.4D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.853604 2 C px 109 -4.636938 4 C s
168 4.070242 9 H s 128 -3.747630 5 H s
111 -3.723407 4 C py 15 2.848780 1 C px
110 -2.456046 4 C px 138 2.085659 6 H s
105 2.048984 4 C s 158 1.925571 8 H s
Vector 39 Occ=0.000000D+00 E= 1.495495D-01
MO Center= -3.5D-01, -6.0D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.356557 1 C s 43 -10.919084 2 C s
178 6.213996 10 H s 46 3.647458 2 C pz
128 -2.963559 5 H s 158 -2.778519 8 H s
110 -2.745052 4 C px 138 2.429422 6 H s
44 2.105184 2 C px 148 -1.632450 7 H s
Vector 40 Occ=0.000000D+00 E= 1.502152D-01
MO Center= -1.0D-01, -6.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.492860 6 H s 43 6.433289 2 C s
148 6.431878 7 H s 110 6.241446 4 C px
109 -5.893722 4 C s 16 -4.939278 1 C py
111 -4.103500 4 C py 15 3.763866 1 C px
46 2.790341 2 C pz 14 2.417685 1 C s
Vector 41 Occ=0.000000D+00 E= 1.613017D-01
MO Center= 5.0D-01, -7.9D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.356996 4 C s 14 -11.712190 1 C s
44 -7.218954 2 C px 43 -6.001531 2 C s
46 4.898325 2 C pz 178 4.897529 10 H s
138 -4.347114 6 H s 111 3.585126 4 C py
15 -3.545089 1 C px 148 -3.181481 7 H s
Vector 42 Occ=0.000000D+00 E= 1.699457D-01
MO Center= -4.2D-01, -1.0D+00, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.909792 2 C s 14 -23.955907 1 C s
138 8.064435 6 H s 128 -7.249479 5 H s
110 -7.082506 4 C px 15 -5.520523 1 C px
109 -5.291511 4 C s 112 3.906867 4 C pz
178 -3.781459 10 H s 158 2.926398 8 H s
Vector 43 Occ=0.000000D+00 E= 1.838713D-01
MO Center= -1.0D+00, -9.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.715254 2 C s 109 -27.297103 4 C s
14 -8.258578 1 C s 110 7.775873 4 C px
45 -6.701333 2 C py 148 6.637015 7 H s
46 5.406222 2 C pz 128 4.922552 5 H s
16 -4.771933 1 C py 111 -4.613151 4 C py
Vector 44 Occ=0.000000D+00 E= 1.870492D-01
MO Center= -1.0D+00, -6.9D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.463541 2 C s 14 -19.649609 1 C s
109 -14.725035 4 C s 80 -11.220437 3 Cl s
44 -6.619724 2 C px 168 6.576562 9 H s
46 4.864143 2 C pz 158 -4.841297 8 H s
17 4.216642 1 C pz 15 -3.628420 1 C px
Vector 45 Occ=0.000000D+00 E= 2.154326D-01
MO Center= -7.4D-01, -4.4D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.209696 4 C s 43 -8.469906 2 C s
45 6.208724 2 C py 178 -4.233152 10 H s
46 -3.968106 2 C pz 111 3.361009 4 C py
14 3.171411 1 C s 147 -2.495391 7 H s
177 -2.156081 10 H s 158 -1.884665 8 H s
Vector 46 Occ=0.000000D+00 E= 2.295565D-01
MO Center= -8.8D-01, -8.7D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.923676 2 C s 14 -17.297715 1 C s
44 -8.092229 2 C px 109 -6.834853 4 C s
15 -4.296199 1 C px 80 -3.997493 3 Cl s
110 3.657394 4 C px 127 2.948122 5 H s
46 2.735358 2 C pz 128 2.394833 5 H s
Vector 47 Occ=0.000000D+00 E= 2.381159D-01
MO Center= -3.7D-01, 5.8D-03, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -19.112313 4 C s 80 17.443004 3 Cl s
45 -8.830891 2 C py 43 5.075288 2 C s
46 -3.890680 2 C pz 14 -3.809476 1 C s
83 -3.584318 3 Cl pz 110 3.578289 4 C px
82 -3.500635 3 Cl py 64 -3.432347 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.492080D-01
MO Center= 3.0D-02, -6.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.094554 2 C s 80 -12.580253 3 Cl s
46 5.674466 2 C pz 109 -5.184284 4 C s
110 5.020552 4 C px 137 -4.042779 6 H s
138 -4.062642 6 H s 14 -3.742070 1 C s
82 2.868542 3 Cl py 105 2.708174 4 C s
Vector 49 Occ=0.000000D+00 E= 2.772713D-01
MO Center= 2.6D-01, -8.7D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.417833 2 C s 14 -12.328405 1 C s
109 -8.003969 4 C s 110 -4.954648 4 C px
80 -4.322162 3 Cl s 177 -4.266702 10 H s
44 3.509560 2 C px 138 3.353837 6 H s
16 3.280850 1 C py 137 3.285605 6 H s
Vector 50 Occ=0.000000D+00 E= 2.986419D-01
MO Center= -1.5D-01, -5.9D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.716849 1 C s 43 -8.978500 2 C s
109 -6.647449 4 C s 15 5.119300 1 C px
39 -5.048617 2 C s 110 4.699268 4 C px
45 -4.220947 2 C py 105 4.189159 4 C s
46 4.078373 2 C pz 44 3.865404 2 C px
Vector 51 Occ=0.000000D+00 E= 3.013976D-01
MO Center= -7.1D-01, -2.7D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.267336 2 C s 14 -18.364811 1 C s
109 -12.610635 4 C s 10 -9.127725 1 C s
39 7.529186 2 C s 178 -4.417789 10 H s
148 3.737469 7 H s 147 3.696183 7 H s
177 -2.894608 10 H s 157 2.868580 8 H s
Vector 52 Occ=0.000000D+00 E= 3.394294D-01
MO Center= -7.5D-01, -4.1D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.777690 2 C s 109 -23.939999 4 C s
80 -18.652102 3 Cl s 46 7.597470 2 C pz
14 7.083698 1 C s 157 -5.956046 8 H s
177 -5.545785 10 H s 111 -5.282645 4 C py
167 -3.986342 9 H s 110 3.638353 4 C px
Vector 53 Occ=0.000000D+00 E= 4.162281D-01
MO Center= -5.7D-01, -5.0D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.167761 4 C s 10 -5.648320 1 C s
14 -3.348047 1 C s 101 -2.473322 4 C s
167 2.378898 9 H s 44 -2.057587 2 C px
6 2.034521 1 C s 16 1.728921 1 C py
168 1.647970 9 H s 39 -1.534793 2 C s
Vector 54 Occ=0.000000D+00 E= 4.212071D-01
MO Center= 1.5D-01, 3.2D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.433616 2 C s 14 -6.545112 1 C s
109 -5.535356 4 C s 105 -5.407629 4 C s
10 -4.759185 1 C s 80 -4.556693 3 Cl s
39 -2.437353 2 C s 46 2.301359 2 C pz
45 -2.176528 2 C py 44 -2.132753 2 C px
Vector 55 Occ=0.000000D+00 E= 4.398054D-01
MO Center= -4.9D-01, 2.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.538360 2 C s 109 -6.100578 4 C s
46 4.728059 2 C pz 105 -4.004992 4 C s
10 -3.497495 1 C s 110 3.400762 4 C px
39 3.262090 2 C s 80 -3.227619 3 Cl s
178 3.141279 10 H s 44 -3.068958 2 C px
Vector 56 Occ=0.000000D+00 E= 4.480360D-01
MO Center= -3.0D-01, -7.4D-01, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.531771 4 C s 10 5.817634 1 C s
14 5.132253 1 C s 80 -3.482648 3 Cl s
147 -3.426122 7 H s 45 3.161241 2 C py
138 -3.126937 6 H s 137 -2.743553 6 H s
128 2.723824 5 H s 111 2.591861 4 C py
Vector 57 Occ=0.000000D+00 E= 4.532726D-01
MO Center= 3.5D-01, -7.9D-02, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.553176 4 C s 43 -11.214326 2 C s
39 4.577470 2 C s 105 -4.017058 4 C s
64 -2.918337 3 Cl s 128 -2.779793 5 H s
14 2.486619 1 C s 110 -2.452073 4 C px
45 2.169855 2 C py 127 -2.121946 5 H s
Vector 58 Occ=0.000000D+00 E= 4.781727D-01
MO Center= -1.9D-01, -2.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.226985 4 C s 39 5.665147 2 C s
10 -5.039890 1 C s 43 4.907772 2 C s
64 -2.616233 3 Cl s 17 2.324515 1 C pz
46 -2.048388 2 C pz 128 -2.001787 5 H s
42 1.901159 2 C pz 101 1.902893 4 C s
Vector 59 Occ=0.000000D+00 E= 4.919027D-01
MO Center= -2.2D-01, 5.7D-01, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.681918 1 C s 109 6.413182 4 C s
39 -3.809765 2 C s 43 -3.596995 2 C s
14 -3.325655 1 C s 80 2.746257 3 Cl s
44 -2.690235 2 C px 6 -1.908019 1 C s
78 -1.639771 3 Cl py 64 -1.496640 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.976535D-01
MO Center= 5.4D-01, 4.4D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.913075 2 C s 109 -3.487898 4 C s
77 2.128230 3 Cl px 138 2.024976 6 H s
80 -1.888954 3 Cl s 10 -1.740394 1 C s
148 -1.648294 7 H s 137 1.624577 6 H s
110 -1.479485 4 C px 16 1.461104 1 C py
Vector 61 Occ=0.000000D+00 E= 5.069044D-01
MO Center= -2.4D-01, -2.5D-02, 3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.503740 2 C s 14 -10.481057 1 C s
39 -10.031579 2 C s 10 8.731589 1 C s
109 -7.859034 4 C s 46 7.672764 2 C pz
80 -6.081696 3 Cl s 44 -4.165275 2 C px
178 3.943116 10 H s 35 2.861050 2 C s
Vector 62 Occ=0.000000D+00 E= 5.226499D-01
MO Center= 1.3D-02, -3.1D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.470902 2 C s 14 -12.194277 1 C s
80 -5.667879 3 Cl s 105 -4.239523 4 C s
109 2.715359 4 C s 15 -2.538794 1 C px
44 -2.378977 2 C px 177 -2.283590 10 H s
178 -2.215926 10 H s 40 1.827826 2 C px
Vector 63 Occ=0.000000D+00 E= 5.273775D-01
MO Center= 3.5D-01, -4.5D-01, 2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.448109 2 C s 14 -5.446151 1 C s
109 4.648625 4 C s 43 -4.475855 2 C s
105 -3.806122 4 C s 44 -3.276549 2 C px
111 2.540555 4 C py 45 2.379898 2 C py
35 -2.215488 2 C s 107 -1.887749 4 C py
Vector 64 Occ=0.000000D+00 E= 5.448156D-01
MO Center= 1.9D-01, -1.0D+00, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.730862 4 C s 109 -5.131833 4 C s
138 2.938705 6 H s 43 2.428522 2 C s
101 -2.136816 4 C s 110 -1.904799 4 C px
16 1.590772 1 C py 168 1.555964 9 H s
112 1.495238 4 C pz 45 -1.433318 2 C py
Vector 65 Occ=0.000000D+00 E= 5.537947D-01
MO Center= -3.2D-01, -3.9D-01, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.697592 2 C s 10 -6.755004 1 C s
14 3.714319 1 C s 177 -3.204070 10 H s
35 -2.931659 2 C s 80 -2.198705 3 Cl s
158 -2.108514 8 H s 6 1.963387 1 C s
12 1.890987 1 C py 16 -1.897865 1 C py
Vector 66 Occ=0.000000D+00 E= 5.721640D-01
MO Center= -3.1D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -6.761780 3 Cl s 105 6.662951 4 C s
10 6.624751 1 C s 14 6.643144 1 C s
64 3.834835 3 Cl s 127 -3.266095 5 H s
15 2.400695 1 C px 167 -2.256017 9 H s
137 -2.232392 6 H s 46 2.037053 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.764967D-01
MO Center= -7.2D-01, -8.1D-01, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.496898 2 C s 39 -8.001058 2 C s
14 -7.045686 1 C s 109 -3.597574 4 C s
167 2.945551 9 H s 10 -2.707318 1 C s
80 -2.644002 3 Cl s 105 2.184023 4 C s
110 2.162107 4 C px 44 -2.107372 2 C px
Vector 68 Occ=0.000000D+00 E= 5.855554D-01
MO Center= -1.3D-01, -8.5D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.498296 2 C s 10 5.234276 1 C s
105 -4.320606 4 C s 137 2.506730 6 H s
14 -2.315210 1 C s 147 -2.279722 7 H s
128 -2.224225 5 H s 168 1.985755 9 H s
6 -1.908048 1 C s 11 -1.783110 1 C px
Vector 69 Occ=0.000000D+00 E= 5.940712D-01
MO Center= -8.6D-01, -1.0D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.828524 2 C s 14 -5.463262 1 C s
10 -3.972863 1 C s 105 -3.469917 4 C s
147 3.093159 7 H s 39 2.580787 2 C s
148 -2.582824 7 H s 12 -2.562119 1 C py
177 -2.107387 10 H s 15 -2.056673 1 C px
Vector 70 Occ=0.000000D+00 E= 6.117043D-01
MO Center= -1.2D+00, -6.3D-01, 8.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.774327 2 C s 14 5.917715 1 C s
80 -4.633489 3 Cl s 157 -3.650480 8 H s
44 3.106662 2 C px 13 3.078130 1 C pz
158 2.984261 8 H s 15 2.742754 1 C px
11 -2.658915 1 C px 35 -2.414910 2 C s
Vector 71 Occ=0.000000D+00 E= 6.144661D-01
MO Center= -5.3D-01, -1.6D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.230609 4 C s 109 3.908006 4 C s
43 -3.376019 2 C s 14 2.657153 1 C s
110 -2.233742 4 C px 41 2.074938 2 C py
127 -2.074290 5 H s 44 2.019128 2 C px
12 2.004427 1 C py 80 -1.986894 3 Cl s
Vector 72 Occ=0.000000D+00 E= 6.193987D-01
MO Center= 8.6D-03, -5.1D-01, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.763660 2 C s 109 -7.525256 4 C s
64 -3.100551 3 Cl s 39 2.877103 2 C s
137 -2.788334 6 H s 110 2.338089 4 C px
167 -2.300435 9 H s 40 -2.125745 2 C px
11 -1.965121 1 C px 46 1.835566 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.315425D-01
MO Center= -4.6D-02, -4.4D-01, -6.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.446791 2 C s 14 -14.803265 1 C s
39 13.934781 2 C s 109 -9.951271 4 C s
10 -9.083731 1 C s 177 -5.779402 10 H s
64 -4.788566 3 Cl s 105 -4.244303 4 C s
35 -2.986545 2 C s 80 -2.707204 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.606643D-01
MO Center= 3.6D-01, -1.1D+00, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.898582 2 C s 14 -8.319982 1 C s
109 -5.543753 4 C s 80 -4.260954 3 Cl s
44 -3.752657 2 C px 110 3.734175 4 C px
46 3.443680 2 C pz 137 -3.424629 6 H s
127 2.959903 5 H s 106 2.920474 4 C px
Vector 75 Occ=0.000000D+00 E= 6.688418D-01
MO Center= -5.0D-01, -1.9D-01, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.156255 2 C s 109 -12.178508 4 C s
10 10.284377 1 C s 64 -8.237118 3 Cl s
157 -4.823271 8 H s 14 4.417819 1 C s
167 -3.447786 9 H s 40 3.024044 2 C px
177 -3.016963 10 H s 63 2.932351 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.940812D-01
MO Center= 6.0D-02, -5.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.226103 4 C s 109 -9.521671 4 C s
80 9.044436 3 Cl s 39 -8.791794 2 C s
45 -4.817607 2 C py 107 4.502746 4 C py
41 4.431953 2 C py 10 -4.370089 1 C s
64 -3.480639 3 Cl s 43 -3.193530 2 C s
Vector 77 Occ=0.000000D+00 E= 7.336181D-01
MO Center= -3.9D-01, -2.3D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.825667 2 C s 109 -12.328048 4 C s
80 -10.820863 3 Cl s 39 -8.848277 2 C s
14 6.878116 1 C s 46 4.690022 2 C pz
105 4.574294 4 C s 64 4.017346 3 Cl s
157 -3.812449 8 H s 35 3.338700 2 C s
Vector 78 Occ=0.000000D+00 E= 7.414271D-01
MO Center= -5.7D-01, -5.5D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.231134 2 C s 39 -16.859384 2 C s
14 -12.913503 1 C s 10 10.062325 1 C s
109 -7.892670 4 C s 35 4.413932 2 C s
105 4.098091 4 C s 40 3.950122 2 C px
11 3.339053 1 C px 15 -2.822552 1 C px
Vector 79 Occ=0.000000D+00 E= 7.934028D-01
MO Center= -1.4D-01, -3.1D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.160057 2 C s 39 10.394199 2 C s
14 8.549577 1 C s 10 -4.498123 1 C s
105 -3.345427 4 C s 35 -2.918642 2 C s
80 2.777040 3 Cl s 64 -2.123306 3 Cl s
11 -1.950311 1 C px 15 1.914425 1 C px
Vector 80 Occ=0.000000D+00 E= 8.095725D-01
MO Center= -2.5D-01, -5.9D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.867796 2 C s 39 -4.235603 2 C s
14 -3.640541 1 C s 109 -3.260294 4 C s
105 2.927766 4 C s 106 2.532848 4 C px
12 -2.108897 1 C py 136 -1.910045 6 H s
40 -1.821991 2 C px 147 1.564314 7 H s
Vector 81 Occ=0.000000D+00 E= 8.557436D-01
MO Center= -4.2D-01, -4.1D-01, 2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.504180 1 C s 14 -4.864625 1 C s
43 4.359870 2 C s 39 -4.072476 2 C s
105 -2.702023 4 C s 6 -1.787666 1 C s
64 1.553323 3 Cl s 11 1.359242 1 C px
110 -1.218939 4 C px 101 1.194719 4 C s
Vector 82 Occ=0.000000D+00 E= 8.737230D-01
MO Center= 1.9D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.846753 3 Cl s 43 6.368145 2 C s
39 -6.035090 2 C s 80 -4.366621 3 Cl s
63 -2.924913 3 Cl s 105 -2.707759 4 C s
10 2.191487 1 C s 90 -1.830871 3 Cl dxx
35 1.535112 2 C s 93 -1.536338 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.081774D-01
MO Center= -4.5D-01, -7.5D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.581055 2 C s 40 -1.731332 2 C px
109 -1.605881 4 C s 106 1.559073 4 C px
80 -1.472928 3 Cl s 44 1.424199 2 C px
136 -1.403568 6 H s 41 1.304243 2 C py
110 -1.107518 4 C px 10 -1.075998 1 C s
Vector 84 Occ=0.000000D+00 E= 9.592524D-01
MO Center= -4.4D-01, -9.2D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.292396 2 C s 10 5.119817 1 C s
109 4.062260 4 C s 40 2.380183 2 C px
39 -1.842491 2 C s 106 -1.658448 4 C px
11 1.394798 1 C px 80 1.394040 3 Cl s
136 1.345004 6 H s 6 -1.326770 1 C s
Vector 85 Occ=0.000000D+00 E= 9.787041D-01
MO Center= 3.5D-01, -1.2D+00, -4.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.049858 2 C s 109 -4.489670 4 C s
39 -4.163123 2 C s 105 4.029321 4 C s
10 -3.250263 1 C s 64 3.209727 3 Cl s
42 -1.900902 2 C pz 106 -1.745777 4 C px
80 -1.489089 3 Cl s 126 -1.386956 5 H s
Vector 86 Occ=0.000000D+00 E= 1.009227D+00
MO Center= -4.5D-01, -4.4D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.619750 2 C s 42 4.656098 2 C pz
105 -4.019600 4 C s 41 -3.407926 2 C py
43 -3.298381 2 C s 40 -3.029218 2 C px
176 2.632060 10 H s 106 2.590859 4 C px
177 2.038176 10 H s 13 -1.688611 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042493D+00
MO Center= -3.6D-01, -7.9D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.772180 2 C s 39 -3.461672 2 C s
64 -3.445654 3 Cl s 10 3.245378 1 C s
105 2.845277 4 C s 46 2.014767 2 C pz
41 1.845992 2 C py 14 -1.759294 1 C s
107 1.673721 4 C py 40 -1.609065 2 C px
Vector 88 Occ=0.000000D+00 E= 1.061346D+00
MO Center= -4.5D-02, -5.8D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.764566 3 Cl s 39 5.628801 2 C s
14 3.272154 1 C s 43 -2.625760 2 C s
35 -1.989822 2 C s 63 1.862036 3 Cl s
109 1.674591 4 C s 177 -1.581149 10 H s
41 1.558782 2 C py 46 -1.546440 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.086884D+00
MO Center= -7.2D-01, -4.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.702315 2 C s 105 -4.555945 4 C s
39 3.515289 2 C s 109 -2.309968 4 C s
14 -2.114921 1 C s 12 -1.938548 1 C py
107 -1.476493 4 C py 101 1.441440 4 C s
80 -1.429454 3 Cl s 64 -1.287075 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.108241D+00
MO Center= -2.7D-01, -1.0D+00, -9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.661306 4 C s 64 2.471049 3 Cl s
39 -2.232212 2 C s 105 1.952461 4 C s
41 1.826275 2 C py 40 -1.763070 2 C px
14 1.666318 1 C s 12 -1.544667 1 C py
146 1.413554 7 H s 43 -1.312100 2 C s
Vector 91 Occ=0.000000D+00 E= 1.157252D+00
MO Center= -8.9D-01, -4.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.136791 1 C pz 42 -4.120737 2 C pz
10 2.796984 1 C s 39 -1.727809 2 C s
41 -1.578918 2 C py 166 1.582625 9 H s
17 -1.457960 1 C pz 176 -1.437688 10 H s
108 1.387355 4 C pz 12 1.346323 1 C py
Vector 92 Occ=0.000000D+00 E= 1.183970D+00
MO Center= -9.5D-01, -3.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.223139 2 C s 39 7.400746 2 C s
14 -5.706291 1 C s 10 -5.088591 1 C s
64 -4.139766 3 Cl s 105 -4.098746 4 C s
109 -3.367740 4 C s 44 -2.614477 2 C px
27 2.434619 1 C dyy 6 2.384791 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201453D+00
MO Center= -2.8D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.854363 2 C s 41 4.665125 2 C py
109 -3.884361 4 C s 101 3.543195 4 C s
105 -3.046718 4 C s 119 2.758282 4 C dxx
12 -2.706153 1 C py 45 -2.466483 2 C py
39 -2.165370 2 C s 122 2.143981 4 C dyy
Vector 94 Occ=0.000000D+00 E= 1.214474D+00
MO Center= -3.2D-01, -8.4D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.441596 2 C s 10 3.387210 1 C s
64 3.403402 3 Cl s 14 -2.172216 1 C s
42 -1.897278 2 C pz 43 -1.783371 2 C s
6 -1.584956 1 C s 29 -1.529989 1 C dzz
156 1.515185 8 H s 13 -1.462307 1 C pz
Vector 95 Occ=0.000000D+00 E= 1.238156D+00
MO Center= -5.2D-01, -7.0D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.828092 4 C s 43 -4.089099 2 C s
101 -3.551991 4 C s 10 -3.110713 1 C s
46 -2.544449 2 C pz 119 -2.536049 4 C dxx
124 -2.424017 4 C dzz 6 1.784212 1 C s
109 1.699944 4 C s 12 -1.635069 1 C py
Vector 96 Occ=0.000000D+00 E= 1.273076D+00
MO Center= -2.9D-01, -9.1D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.402132 2 C s 105 -10.524928 4 C s
39 9.612044 2 C s 14 -4.719496 1 C s
107 -4.112880 4 C py 10 -3.445935 1 C s
80 -2.529524 3 Cl s 101 2.524725 4 C s
106 2.436475 4 C px 124 2.271276 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.283126D+00
MO Center= -6.2D-01, -7.1D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.391651 1 C s 105 -3.947282 4 C s
109 3.794625 4 C s 11 3.460233 1 C px
6 -3.191641 1 C s 29 -2.990234 1 C dzz
43 -2.624626 2 C s 40 2.548731 2 C px
27 -2.249107 1 C dyy 35 -1.832027 2 C s
Vector 98 Occ=0.000000D+00 E= 1.314627D+00
MO Center= -3.9D-02, -8.0D-01, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.181690 2 C px 10 4.007414 1 C s
43 -3.351666 2 C s 109 3.171426 4 C s
105 -2.976771 4 C s 11 2.562194 1 C px
39 2.512508 2 C s 107 -2.167507 4 C py
24 1.701926 1 C dxx 127 -1.703135 5 H s
Vector 99 Occ=0.000000D+00 E= 1.334374D+00
MO Center= -8.9D-01, -4.9D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.304187 4 C s 43 -3.173048 2 C s
64 -2.869051 3 Cl s 41 2.745981 2 C py
80 2.595650 3 Cl s 40 -2.548899 2 C px
14 2.475064 1 C s 107 2.454943 4 C py
10 -2.421329 1 C s 44 2.305507 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341860D+00
MO Center= -6.5D-01, -5.9D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.645301 2 C s 39 -6.373208 2 C s
109 -6.211230 4 C s 105 3.847038 4 C s
14 -3.548182 1 C s 41 2.611605 2 C py
58 2.434871 2 C dzz 10 -2.418331 1 C s
35 2.348255 2 C s 45 -1.973016 2 C py
Vector 101 Occ=0.000000D+00 E= 1.380790D+00
MO Center= -9.3D-01, -3.5D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.504469 1 C s 39 -2.406420 2 C s
119 2.275354 4 C dxx 136 -2.236735 6 H s
40 -2.216258 2 C px 10 -2.078627 1 C s
11 1.836151 1 C px 101 1.830496 4 C s
43 -1.603002 2 C s 147 -1.418841 7 H s
Vector 102 Occ=0.000000D+00 E= 1.398881D+00
MO Center= -2.6D-01, -5.0D-01, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.254385 2 C s 10 3.078909 1 C s
6 -2.763616 1 C s 24 -2.478012 1 C dxx
146 1.945453 7 H s 27 -1.853842 1 C dyy
40 -1.815144 2 C px 57 -1.603697 2 C dyz
64 -1.534994 3 Cl s 58 -1.451550 2 C dzz
Vector 103 Occ=0.000000D+00 E= 1.425398D+00
MO Center= -6.0D-01, -5.6D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.869489 2 C s 10 -3.514179 1 C s
80 -2.939346 3 Cl s 146 -2.891323 7 H s
101 2.598664 4 C s 119 2.434614 4 C dxx
6 2.408554 1 C s 27 2.394566 1 C dyy
177 -2.284671 10 H s 14 -2.194397 1 C s
Vector 104 Occ=0.000000D+00 E= 1.452178D+00
MO Center= -1.2D-01, -9.8D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.827626 2 C s 39 -3.847119 2 C s
40 3.577267 2 C px 6 3.494457 1 C s
29 3.092647 1 C dzz 24 2.986704 1 C dxx
10 -2.673077 1 C s 14 -2.547994 1 C s
109 -2.443665 4 C s 44 -2.304478 2 C px
Vector 105 Occ=0.000000D+00 E= 1.477075D+00
MO Center= -5.3D-01, -1.5D-01, -9.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.624301 2 C s 109 -7.318290 4 C s
39 4.935928 2 C s 14 -3.852301 1 C s
177 -3.704008 10 H s 80 -3.163010 3 Cl s
28 -2.075062 1 C dyz 10 -1.682013 1 C s
111 -1.454158 4 C py 166 1.408582 9 H s
Vector 106 Occ=0.000000D+00 E= 1.490460D+00
MO Center= 1.1D-01, -1.1D+00, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.671640 2 C s 43 -6.026554 2 C s
109 2.860633 4 C s 10 -2.579634 1 C s
56 -2.528099 2 C dyy 126 2.436281 5 H s
35 -2.255871 2 C s 120 -2.215934 4 C dxy
121 2.178110 4 C dxz 106 2.074290 4 C px
Vector 107 Occ=0.000000D+00 E= 1.500847D+00
MO Center= -1.1D+00, -7.5D-01, -6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.553109 4 C s 109 -5.499474 4 C s
43 5.031713 2 C s 166 -3.308496 9 H s
39 -3.092164 2 C s 156 3.051759 8 H s
28 2.723775 1 C dyz 35 2.662190 2 C s
13 -2.562191 1 C pz 42 -2.505309 2 C pz
Vector 108 Occ=0.000000D+00 E= 1.509879D+00
MO Center= -2.2D-01, -8.4D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.946947 1 C s 14 -4.657411 1 C s
6 -4.110080 1 C s 39 -3.940313 2 C s
29 -3.841681 1 C dzz 27 -2.761564 1 C dyy
24 -2.549571 1 C dxx 109 2.388861 4 C s
43 -2.373504 2 C s 166 2.362521 9 H s
Vector 109 Occ=0.000000D+00 E= 1.529409D+00
MO Center= -3.6D-01, -1.1D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.389686 2 C s 10 8.459710 1 C s
39 -6.563576 2 C s 6 -4.365773 1 C s
14 -3.394166 1 C s 35 3.347354 2 C s
29 -3.324821 1 C dzz 105 3.107830 4 C s
80 -3.090650 3 Cl s 58 2.928759 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.581053D+00
MO Center= -2.7D-01, -7.1D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.153545 4 C s 109 -4.891324 4 C s
14 3.876458 1 C s 39 -2.767734 2 C s
122 -2.704474 4 C dyy 124 -2.711706 4 C dzz
57 2.663005 2 C dyz 10 2.492892 1 C s
26 -2.451653 1 C dxz 166 2.355694 9 H s
Vector 111 Occ=0.000000D+00 E= 1.594885D+00
MO Center= -6.9D-01, -4.7D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.224821 2 C s 10 -9.601430 1 C s
43 -9.193868 2 C s 109 6.255041 4 C s
35 -4.531287 2 C s 58 -4.069786 2 C dzz
56 -3.960751 2 C dyy 53 -3.804223 2 C dxx
105 -3.608219 4 C s 157 2.626957 8 H s
Vector 112 Occ=0.000000D+00 E= 1.617779D+00
MO Center= -7.5D-01, -3.3D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.402547 2 C s 105 -5.786477 4 C s
10 4.646137 1 C s 39 3.456045 2 C s
176 -3.364304 10 H s 55 -3.187595 2 C dxz
26 -2.829951 1 C dxz 109 -2.758462 4 C s
177 -2.703152 10 H s 80 -2.574056 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.634733D+00
MO Center= -1.0D+00, -3.1D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.860576 2 C s 14 10.009868 1 C s
43 -9.128885 2 C s 35 -5.922941 2 C s
105 -5.596588 4 C s 58 -4.852440 2 C dzz
176 4.407229 10 H s 56 -3.628123 2 C dyy
6 3.464059 1 C s 53 -3.375803 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.731780D+00
MO Center= -3.9D-01, -8.2D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.259661 1 C s 64 5.122781 3 Cl s
136 -4.941078 6 H s 109 4.446272 4 C s
119 4.276035 4 C dxx 6 -4.138119 1 C s
27 -3.792890 1 C dyy 146 3.158897 7 H s
43 -3.057354 2 C s 39 -2.889017 2 C s
Vector 115 Occ=0.000000D+00 E= 1.759767D+00
MO Center= -1.5D-01, -5.2D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.336832 1 C s 80 -4.532113 3 Cl s
126 -4.207871 5 H s 43 3.720362 2 C s
101 3.376856 4 C s 54 3.342245 2 C dxy
64 3.308380 3 Cl s 6 3.101209 1 C s
53 -2.884106 2 C dxx 123 -2.796303 4 C dyz
Vector 116 Occ=0.000000D+00 E= 1.824129D+00
MO Center= 3.1D-01, 4.6D-01, 4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.969008 3 Cl s 39 -5.848601 2 C s
80 -5.689499 3 Cl s 95 -4.560568 3 Cl dzz
90 -4.532989 3 Cl dxx 93 -4.540679 3 Cl dyy
35 2.954912 2 C s 53 2.665671 2 C dxx
58 2.328848 2 C dzz 109 2.325854 4 C s
Vector 117 Occ=0.000000D+00 E= 2.351110D+00
MO Center= 3.9D-01, 7.9D-01, 6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.052023 4 C s 14 -1.669697 1 C s
74 -1.603589 3 Cl px 71 1.443454 3 Cl px
75 1.278234 3 Cl py 72 -1.142886 3 Cl py
43 -1.097781 2 C s 77 0.948199 3 Cl px
78 -0.811116 3 Cl py 44 -0.763888 2 C px
Vector 118 Occ=0.000000D+00 E= 2.371135D+00
MO Center= 4.7D-01, 9.2D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.450896 2 C s 39 -2.812464 2 C s
76 1.591765 3 Cl pz 73 -1.428510 3 Cl pz
80 -1.271783 3 Cl s 74 -1.180510 3 Cl px
109 -1.146416 4 C s 10 1.138525 1 C s
105 1.102573 4 C s 14 -1.059686 1 C s
Vector 119 Occ=0.000000D+00 E= 2.453134D+00
MO Center= 4.1D-01, 7.7D-01, 6.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.472723 2 C s 39 2.915122 2 C s
14 -2.743309 1 C s 10 -1.996107 1 C s
105 -1.770450 4 C s 109 -1.317967 4 C s
85 1.128382 3 Cl dxy 6 0.872427 1 C s
46 0.792367 2 C pz 176 -0.737920 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474062D+00
MO Center= 4.5D-01, 8.5D-01, 6.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.495158 2 C s 105 -2.036637 4 C s
109 -1.760068 4 C s 10 1.488037 1 C s
80 -1.106926 3 Cl s 107 -0.893108 4 C py
46 0.836724 2 C pz 40 0.792447 2 C px
86 -0.788052 3 Cl dxz 14 0.748962 1 C s
Vector 121 Occ=0.000000D+00 E= 2.484023D+00
MO Center= 4.3D-01, 7.3D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.879915 3 Cl s 75 1.495615 3 Cl py
109 -1.416831 4 C s 42 1.299971 2 C pz
76 1.255251 3 Cl pz 39 1.218157 2 C s
72 -1.117795 3 Cl py 45 -1.086667 2 C py
73 -0.919072 3 Cl pz 86 -0.825406 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.534112D+00
MO Center= 1.2D-01, 5.4D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.656620 2 C s 40 -1.479051 2 C px
10 -1.432775 1 C s 43 1.403132 2 C s
86 1.098658 3 Cl dxz 101 1.088128 4 C s
126 -1.083752 5 H s 156 1.043321 8 H s
109 -1.014725 4 C s 136 -1.001311 6 H s
Vector 123 Occ=0.000000D+00 E= 2.581056D+00
MO Center= 3.8D-01, 6.1D-01, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.109294 2 C s 39 3.019902 2 C s
14 2.958832 1 C s 109 1.829953 4 C s
41 -1.175689 2 C py 46 1.109936 2 C pz
80 -0.978380 3 Cl s 105 -0.937534 4 C s
177 0.906465 10 H s 126 0.893476 5 H s
Vector 124 Occ=0.000000D+00 E= 2.644592D+00
MO Center= -9.7D-01, -2.4D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.649761 2 C s 176 2.720655 10 H s
39 -2.675019 2 C s 146 -2.584498 7 H s
109 -2.297359 4 C s 156 2.139720 8 H s
13 -1.956924 1 C pz 42 1.691640 2 C pz
166 -1.524782 9 H s 14 -1.493881 1 C s
Vector 125 Occ=0.000000D+00 E= 2.734308D+00
MO Center= 1.5D-01, 4.3D-02, 6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.740761 3 Cl s 43 -3.161905 2 C s
39 -2.632058 2 C s 136 -2.167964 6 H s
14 1.674763 1 C s 166 1.627021 9 H s
42 -1.320364 2 C pz 94 1.323298 3 Cl dyz
90 -1.153637 3 Cl dxx 88 -1.058470 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746108D+00
MO Center= -1.1D-01, -4.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.028892 3 Cl s 109 4.330700 4 C s
43 -3.272602 2 C s 166 -2.392049 9 H s
136 2.346700 6 H s 39 -2.097019 2 C s
126 1.854510 5 H s 63 -1.533382 3 Cl s
41 -1.439435 2 C py 90 -1.417394 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.768602D+00
MO Center= 1.5D-01, -1.4D+00, 1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.417151 5 H s 14 1.647814 1 C s
128 -1.468623 5 H s 108 -1.361332 4 C pz
166 1.352479 9 H s 110 -1.220463 4 C px
125 -1.211700 5 H s 106 1.161136 4 C px
44 1.142230 2 C px 112 0.989754 4 C pz
Vector 128 Occ=0.000000D+00 E= 2.852217D+00
MO Center= -3.2D-01, -5.0D-01, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.735858 7 H s 136 2.575268 6 H s
14 -2.190686 1 C s 10 1.855561 1 C s
43 1.628800 2 C s 12 1.535797 1 C py
101 -1.399952 4 C s 39 -1.246172 2 C s
106 -1.135177 4 C px 119 -0.954520 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.870648D+00
MO Center= 3.3D-01, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.065868 6 H s 176 1.882600 10 H s
10 -1.835240 1 C s 43 1.776411 2 C s
106 -1.699530 4 C px 126 -1.602130 5 H s
110 1.540488 4 C px 146 -1.462365 7 H s
166 1.325512 9 H s 12 1.302780 1 C py
Vector 130 Occ=0.000000D+00 E= 2.924704D+00
MO Center= -1.7D-01, -2.9D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.766286 10 H s 156 -2.032560 8 H s
42 1.897447 2 C pz 41 -1.713572 2 C py
35 -1.624894 2 C s 178 -1.486224 10 H s
184 1.400075 10 H pz 46 -1.357571 2 C pz
175 -1.290242 10 H s 105 -1.243614 4 C s
Vector 131 Occ=0.000000D+00 E= 2.976988D+00
MO Center= -6.2D-01, -8.4D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.860958 1 C s 43 -5.742037 2 C s
166 3.159240 9 H s 156 2.691711 8 H s
10 -2.166776 1 C s 136 1.992104 6 H s
109 1.959911 4 C s 101 -1.945346 4 C s
6 -1.893025 1 C s 126 1.760062 5 H s
Vector 132 Occ=0.000000D+00 E= 3.035496D+00
MO Center= -4.0D-01, -7.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.568680 1 C s 156 -2.474526 8 H s
126 2.070408 5 H s 105 -1.422904 4 C s
106 1.011496 4 C px 123 1.010281 4 C dyz
166 -0.997523 9 H s 122 -0.959844 4 C dyy
36 0.888386 2 C px 43 0.847275 2 C s
Vector 133 Occ=0.000000D+00 E= 3.141875D+00
MO Center= -5.0D-01, -5.9D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.524877 7 H s 136 1.947690 6 H s
105 -1.805551 4 C s 109 1.477555 4 C s
43 -1.410618 2 C s 10 -1.336919 1 C s
12 -1.251579 1 C py 120 0.808435 4 C dxy
126 0.769809 5 H s 64 0.723703 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.206619D+00
MO Center= -1.0D+00, -5.4D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.732066 2 C s 166 -2.252206 9 H s
176 1.473962 10 H s 28 1.254906 1 C dyz
13 -1.223449 1 C pz 156 1.213958 8 H s
42 1.161093 2 C pz 26 0.998334 1 C dxz
80 -0.936747 3 Cl s 17 0.844110 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.238424D+00
MO Center= -7.9D-01, -4.9D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848653 2 C s 109 -1.772329 4 C s
14 -1.619172 1 C s 156 1.610327 8 H s
39 -1.492149 2 C s 146 -1.259852 7 H s
176 -1.036167 10 H s 26 0.899556 1 C dxz
40 0.865623 2 C px 58 0.857002 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.267412D+00
MO Center= 2.2D-01, -1.5D+00, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.340535 5 H s 43 2.033906 2 C s
105 -1.693272 4 C s 121 1.310764 4 C dxz
120 -1.138684 4 C dxy 123 1.101036 4 C dyz
115 -0.961429 4 C dxz 156 0.929306 8 H s
166 0.895712 9 H s 117 -0.838958 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.298330D+00
MO Center= 2.4D-01, -1.3D+00, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.208595 1 C s 39 -2.188699 2 C s
109 1.663749 4 C s 40 1.650665 2 C px
120 -1.319566 4 C dxy 176 -1.282089 10 H s
106 -1.212979 4 C px 42 -1.193986 2 C pz
166 -1.176995 9 H s 43 -1.095976 2 C s
Vector 138 Occ=0.000000D+00 E= 3.353434D+00
MO Center= 1.7D-01, -9.3D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.229451 2 C s 109 -1.824887 4 C s
42 -1.626101 2 C pz 35 1.594629 2 C s
80 -1.441740 3 Cl s 39 -1.418553 2 C s
41 -1.394507 2 C py 64 1.394355 3 Cl s
10 -1.362039 1 C s 156 1.344477 8 H s
Vector 139 Occ=0.000000D+00 E= 3.404117D+00
MO Center= -8.7D-02, -1.1D+00, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.027466 4 C s 10 -3.363745 1 C s
109 -1.838932 4 C s 39 -1.430140 2 C s
41 1.248325 2 C py 137 1.238561 6 H s
11 -1.226587 1 C px 120 -1.170812 4 C dxy
6 1.164873 1 C s 29 1.095646 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.420922D+00
MO Center= -6.6D-01, -5.1D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.017838 1 C s 39 -3.144032 2 C s
43 -2.999505 2 C s 11 2.359211 1 C px
126 -2.023855 5 H s 109 1.976104 4 C s
40 1.816777 2 C px 6 -1.792873 1 C s
146 1.650568 7 H s 27 -1.475103 1 C dyy
Vector 141 Occ=0.000000D+00 E= 3.444178D+00
MO Center= 3.5D-03, -6.6D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.097468 2 C s 6 -1.849109 1 C s
156 1.720231 8 H s 105 -1.511599 4 C s
35 1.470809 2 C s 146 1.446312 7 H s
53 1.371191 2 C dxx 27 -1.218234 1 C dyy
109 -1.215587 4 C s 41 -1.197038 2 C py
Vector 142 Occ=0.000000D+00 E= 3.501928D+00
MO Center= -5.7D-01, -5.4D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.428021 6 H s 101 2.260012 4 C s
43 2.214923 2 C s 41 2.012969 2 C py
109 -1.699401 4 C s 119 1.680367 4 C dxx
126 -1.474288 5 H s 25 -1.284353 1 C dxy
57 1.137794 2 C dyz 142 1.107118 6 H px
Vector 143 Occ=0.000000D+00 E= 3.522217D+00
MO Center= -5.8D-01, -5.3D-01, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.878770 2 C s 10 -2.682816 1 C s
105 -2.296028 4 C s 43 -2.197859 2 C s
40 -2.158582 2 C px 42 1.757532 2 C pz
11 -1.672945 1 C px 176 1.544097 10 H s
26 -1.384271 1 C dxz 14 1.257309 1 C s
Vector 144 Occ=0.000000D+00 E= 3.531877D+00
MO Center= -9.5D-01, -3.3D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.297538 1 C s 42 2.076583 2 C pz
176 1.915536 10 H s 11 1.870471 1 C px
40 1.723686 2 C px 53 -1.499936 2 C dxx
13 -1.256016 1 C pz 109 1.230302 4 C s
35 -1.212719 2 C s 7 1.159389 1 C px
Vector 145 Occ=0.000000D+00 E= 3.562992D+00
MO Center= -7.5D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.477976 4 C s 109 -1.982555 4 C s
40 -1.764026 2 C px 156 -1.667767 8 H s
41 1.540666 2 C py 57 -1.543824 2 C dyz
107 1.523445 4 C py 9 1.504465 1 C pz
10 -1.489751 1 C s 14 1.397040 1 C s
Vector 146 Occ=0.000000D+00 E= 3.583421D+00
MO Center= -3.2D-01, -6.0D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.256253 2 C s 105 -2.599894 4 C s
109 2.500099 4 C s 41 -2.026843 2 C py
43 -1.720466 2 C s 42 1.446659 2 C pz
106 1.423011 4 C px 107 -1.380305 4 C py
55 1.298187 2 C dxz 102 1.300605 4 C px
Vector 147 Occ=0.000000D+00 E= 3.633907D+00
MO Center= -7.5D-02, -5.4D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.695330 4 C s 54 -2.488857 2 C dxy
43 2.467166 2 C s 39 2.225603 2 C s
55 2.137414 2 C dxz 107 -1.918100 4 C py
25 -1.460277 1 C dxy 103 -1.214886 4 C py
80 -1.179543 3 Cl s 48 1.129505 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.659338D+00
MO Center= -4.3D-01, -3.9D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.604864 2 C s 176 -3.272993 10 H s
6 3.034604 1 C s 156 -2.749329 8 H s
166 -2.487106 9 H s 35 2.085075 2 C s
29 2.050293 1 C dzz 14 -1.983570 1 C s
40 1.815731 2 C px 56 1.779551 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688008D+00
MO Center= -1.1D+00, -3.6D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.169639 8 H s 9 2.960314 1 C pz
43 2.793971 2 C s 166 2.618912 9 H s
13 2.392939 1 C pz 28 -2.172893 1 C dyz
57 1.885344 2 C dyz 176 1.660834 10 H s
146 1.633908 7 H s 27 -1.610560 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.710483D+00
MO Center= -6.6D-01, -4.6D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.293196 2 C s 126 -2.829317 5 H s
146 2.639443 7 H s 8 -2.411024 1 C py
166 -2.405931 9 H s 109 -2.025749 4 C s
25 1.676763 1 C dxy 12 -1.602320 1 C py
101 1.600851 4 C s 55 1.402769 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.733501D+00
MO Center= -4.2D-01, -5.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.983706 2 C s 14 -3.527990 1 C s
109 -3.144318 4 C s 176 -2.671314 10 H s
101 2.622472 4 C s 136 -2.381507 6 H s
58 2.151504 2 C dzz 119 2.145487 4 C dxx
146 -2.086661 7 H s 54 1.889023 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.814859D+00
MO Center= -1.6D+00, -4.9D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.929036 7 H s 54 -0.755472 2 C dxy
136 -0.756503 6 H s 120 -0.671675 4 C dxy
119 0.660595 4 C dxx 14 0.627596 1 C s
151 -0.624986 7 H pz 160 0.556525 8 H py
170 -0.553256 9 H py 154 0.548901 7 H pz
Vector 153 Occ=0.000000D+00 E= 3.838067D+00
MO Center= -2.5D-01, -1.1D+00, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.099159 6 H s 102 -2.729721 4 C px
146 -2.261705 7 H s 120 2.192823 4 C dxy
109 2.002966 4 C s 119 -2.001969 4 C dxx
43 -1.965547 2 C s 123 -1.713172 4 C dyz
126 -1.631508 5 H s 39 1.620125 2 C s
Vector 154 Occ=0.000000D+00 E= 3.928788D+00
MO Center= -4.0D-01, -1.2D+00, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.146491 2 C s 14 -1.021517 1 C s
39 0.891881 2 C s 25 -0.794559 1 C dxy
136 0.715778 6 H s 176 -0.717450 10 H s
109 -0.705816 4 C s 102 -0.663715 4 C px
119 -0.591583 4 C dxx 129 0.560657 5 H px
Vector 155 Occ=0.000000D+00 E= 3.961096D+00
MO Center= 3.1D-01, -1.3D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.677919 1 C s 43 -2.518330 2 C s
105 1.002889 4 C s 15 0.858989 1 C px
11 -0.825150 1 C px 44 0.772521 2 C px
57 0.680465 2 C dyz 140 0.683327 6 H py
136 -0.665329 6 H s 143 -0.625724 6 H py
Vector 156 Occ=0.000000D+00 E= 3.976427D+00
MO Center= 6.6D-01, -1.8D+00, 3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738044 2 C s 39 1.378980 2 C s
80 -0.892747 3 Cl s 141 0.829555 6 H pz
10 -0.807162 1 C s 14 -0.805940 1 C s
64 -0.753243 3 Cl s 144 -0.732027 6 H pz
108 0.697092 4 C pz 131 0.605179 5 H pz
Vector 157 Occ=0.000000D+00 E= 3.980865D+00
MO Center= -3.3D-01, -1.1D+00, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.415539 2 C s 109 -1.670255 4 C s
80 -1.496499 3 Cl s 46 1.367381 2 C pz
14 1.315179 1 C s 11 -1.194065 1 C px
39 -1.173156 2 C s 110 1.105366 4 C px
136 -1.041948 6 H s 105 0.945435 4 C s
Vector 158 Occ=0.000000D+00 E= 4.042531D+00
MO Center= -1.2D+00, -3.9D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.335363 2 C pz 39 1.203489 2 C s
136 1.194021 6 H s 176 1.132399 10 H s
105 -1.008763 4 C s 64 -0.927533 3 Cl s
35 -0.902741 2 C s 177 0.861488 10 H s
119 -0.850375 4 C dxx 14 -0.810684 1 C s
Vector 159 Occ=0.000000D+00 E= 4.057717D+00
MO Center= -1.0D+00, -4.3D-01, -5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.183653 1 C s 43 -1.665072 2 C s
11 -1.261836 1 C px 39 -1.194462 2 C s
105 1.004030 4 C s 146 -0.914738 7 H s
147 -0.917470 7 H s 6 0.858464 1 C s
44 0.855873 2 C px 106 -0.824540 4 C px
Vector 160 Occ=0.000000D+00 E= 4.093972D+00
MO Center= -3.4D-01, -2.4D-01, -9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.277640 2 C s 43 -2.044616 2 C s
105 -1.832287 4 C s 41 -1.551040 2 C py
14 1.464996 1 C s 40 -1.037421 2 C px
64 0.896342 3 Cl s 35 -0.883884 2 C s
136 0.787855 6 H s 176 0.752767 10 H s
Vector 161 Occ=0.000000D+00 E= 4.105875D+00
MO Center= -2.1D-01, -8.2D-01, -6.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.862198 2 C s 105 -1.641968 4 C s
107 -1.267046 4 C py 101 1.098197 4 C s
13 0.894409 1 C pz 119 0.851062 4 C dxx
157 -0.820515 8 H s 136 -0.732458 6 H s
166 0.619996 9 H s 14 0.600875 1 C s
Vector 162 Occ=0.000000D+00 E= 4.134463D+00
MO Center= -6.0D-01, -4.9D-02, -8.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.678068 4 C s 41 1.312484 2 C py
42 -1.155468 2 C pz 182 0.835325 10 H px
10 -0.819706 1 C s 179 -0.810315 10 H px
40 -0.787472 2 C px 39 -0.690892 2 C s
176 -0.688648 10 H s 36 0.664309 2 C px
Vector 163 Occ=0.000000D+00 E= 4.144332D+00
MO Center= -1.2D+00, -2.2D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.168331 2 C s 10 1.136520 1 C s
40 1.015734 2 C px 13 0.934499 1 C pz
41 -0.886285 2 C py 12 0.857839 1 C py
28 0.774614 1 C dyz 39 -0.748742 2 C s
163 -0.744736 8 H py 160 0.735789 8 H py
Vector 164 Occ=0.000000D+00 E= 4.188268D+00
MO Center= -7.1D-01, -1.0D+00, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.030729 2 C s 105 -1.528720 4 C s
10 -1.415424 1 C s 107 -1.305855 4 C py
12 1.204250 1 C py 106 0.974855 4 C px
136 -0.923173 6 H s 41 -0.892899 2 C py
40 -0.836177 2 C px 119 0.833381 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.254442D+00
MO Center= -1.7D-01, -1.0D+00, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.276079 2 C s 105 -3.191802 4 C s
43 2.143710 2 C s 126 1.846137 5 H s
136 1.852319 6 H s 121 1.490709 4 C dxz
103 1.438428 4 C py 10 -1.328200 1 C s
11 -1.133525 1 C px 37 1.088639 2 C py
Vector 166 Occ=0.000000D+00 E= 4.301267D+00
MO Center= -1.5D+00, -5.5D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.511522 1 C s 64 -1.898653 3 Cl s
14 1.888532 1 C s 43 1.824313 2 C s
109 -1.571682 4 C s 136 1.352477 6 H s
156 -1.246715 8 H s 119 -1.194375 4 C dxx
40 -1.177333 2 C px 7 -1.062062 1 C px
Vector 167 Occ=0.000000D+00 E= 4.527610D+00
MO Center= -2.9D-01, -8.5D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.869909 2 C s 80 -3.071664 3 Cl s
14 2.762113 1 C s 109 -1.428691 4 C s
64 1.402618 3 Cl s 177 -1.311286 10 H s
157 -0.954653 8 H s 6 0.910844 1 C s
46 0.913049 2 C pz 137 -0.864613 6 H s
Vector 168 Occ=0.000000D+00 E= 4.602261D+00
MO Center= 4.7D-01, 8.6D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.248734 3 Cl s 63 6.868057 3 Cl s
90 -4.356681 3 Cl dxx 93 -4.320898 3 Cl dyy
95 -4.296227 3 Cl dzz 62 -3.715889 3 Cl s
109 3.418813 4 C s 84 -3.230245 3 Cl dxx
87 -3.232821 3 Cl dyy 89 -3.241020 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.803812D+00
MO Center= -2.2D-01, -9.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.562737 2 C px 7 1.356611 1 C px
103 -1.263314 4 C py 40 1.198260 2 C px
64 -1.144821 3 Cl s 37 -0.986945 2 C py
6 0.901681 1 C s 24 0.900915 1 C dxx
122 -0.873697 4 C dyy 80 0.837417 3 Cl s
Vector 170 Occ=0.000000D+00 E= 4.922255D+00
MO Center= 4.0D-01, -1.6D+00, -1.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.067329 2 C s 102 -0.987608 4 C px
127 0.927295 5 H s 14 -0.875936 1 C s
114 0.875094 4 C dxy 137 -0.866787 6 H s
110 0.842343 4 C px 103 -0.752282 4 C py
136 0.749103 6 H s 176 0.723066 10 H s
Vector 171 Occ=0.000000D+00 E= 4.953548D+00
MO Center= 1.7D-01, -5.1D-01, -7.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.951879 2 C s 14 -1.915112 1 C s
177 -1.167407 10 H s 109 -1.015682 4 C s
37 -0.965903 2 C py 56 0.967844 2 C dyy
101 -0.880528 4 C s 119 -0.871169 4 C dxx
38 0.844204 2 C pz 181 0.833888 10 H pz
Vector 172 Occ=0.000000D+00 E= 5.027987D+00
MO Center= -1.6D+00, -6.5D-01, -5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.373593 1 C pz 166 1.281661 9 H s
22 -1.157992 1 C dyz 55 0.955083 2 C dxz
126 -0.921694 5 H s 64 -0.897015 3 Cl s
43 -0.871882 2 C s 176 0.850287 10 H s
80 0.839950 3 Cl s 156 -0.793099 8 H s
Vector 173 Occ=0.000000D+00 E= 5.047010D+00
MO Center= -1.6D+00, -2.7D-02, -5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.727959 2 C s 109 -2.463920 4 C s
8 1.385354 1 C py 146 -1.256943 7 H s
54 1.066196 2 C dxy 39 -0.946741 2 C s
150 0.897317 7 H py 19 -0.841677 1 C dxy
14 -0.808680 1 C s 9 -0.774638 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.665004D+00
MO Center= 4.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.346219 4 C s 105 5.130555 4 C s
39 4.539594 2 C s 43 -3.573262 2 C s
113 -2.892797 4 C dxx 116 -2.896254 4 C dyy
118 -2.886285 4 C dzz 35 2.513518 2 C s
119 -2.120632 4 C dxx 14 2.086298 1 C s
Vector 175 Occ=0.000000D+00 E= 8.784118D+00
MO Center= -6.2D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.992251 2 C s 6 4.611818 1 C s
35 4.068890 2 C s 10 3.804102 1 C s
105 -3.621492 4 C s 43 -3.108658 2 C s
47 -2.297827 2 C dxx 52 -2.260459 2 C dzz
50 -2.227756 2 C dyy 53 -2.195028 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.823919D+00
MO Center= -8.7D-01, -4.3D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.838013 1 C s 39 -6.032749 2 C s
6 4.656267 1 C s 35 -3.127675 2 C s
105 3.018666 4 C s 21 -2.463368 1 C dyy
23 -2.463143 1 C dzz 18 -2.393055 1 C dxx
29 -2.187426 1 C dzz 27 -2.175783 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441328D+01
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.030960 3 Cl s 63 4.804206 3 Cl s
61 -3.154046 3 Cl s 84 -2.580379 3 Cl dxx
87 -2.582547 3 Cl dyy 89 -2.582403 3 Cl dzz
90 -2.009792 3 Cl dxx 93 -1.997462 3 Cl dyy
95 -1.997307 3 Cl dzz 80 -1.482520 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613447D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.454902 3 Cl py 66 2.433819 3 Cl py
70 -2.366031 3 Cl pz 67 -2.345769 3 Cl pz
72 -1.747826 3 Cl py 73 1.686122 3 Cl pz
43 -1.596714 2 C s 109 1.126995 4 C s
75 0.956436 3 Cl py 76 -0.922764 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.615968D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.185007 3 Cl px 65 3.158313 3 Cl px
71 -2.271521 3 Cl px 70 -1.266467 3 Cl pz
67 -1.256039 3 Cl pz 74 1.245418 3 Cl px
73 0.905861 3 Cl pz 39 0.706593 2 C s
43 -0.583681 2 C s 77 -0.580843 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723730D+01
MO Center= 5.0D-01, 9.2D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.464286 3 Cl py 69 2.460288 3 Cl py
67 2.250238 3 Cl pz 70 2.246415 3 Cl pz
39 2.036767 2 C s 72 -1.914588 3 Cl py
73 -1.751066 3 Cl pz 75 1.390511 3 Cl py
43 -1.364138 2 C s 76 1.280514 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457737D+01
MO Center= 4.6D-01, -1.4D+00, -2.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.284288 4 C s 101 5.678866 4 C s
39 4.967795 2 C s 97 -4.082676 4 C s
43 -3.587767 2 C s 14 2.495665 1 C s
116 -2.475069 4 C dyy 118 -2.471077 4 C dzz
113 -2.439459 4 C dxx 96 2.321381 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497743D+01
MO Center= -1.2D+00, -3.6D-01, -5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.108840 1 C s 6 5.387328 1 C s
39 4.791178 2 C s 2 -4.025610 1 C s
105 -2.912935 4 C s 18 -2.466154 1 C dxx
24 -2.458550 1 C dxx 21 -2.430405 1 C dyy
23 -2.440243 1 C dzz 27 -2.354910 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.534960D+01
MO Center= -2.8D-01, -4.5D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.133849 2 C s 10 -5.976665 1 C s
105 -4.505053 4 C s 35 3.885171 2 C s
31 -3.771623 2 C s 43 -3.425265 2 C s
58 -2.920734 2 C dzz 56 -2.796114 2 C dyy
53 -2.775392 2 C dxx 109 2.547865 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214146D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764391 3 Cl s
59 -1.555375 3 Cl s 64 1.155500 3 Cl s
63 1.090927 3 Cl s 62 0.778572 3 Cl s
84 -0.619372 3 Cl dxx 87 -0.619860 3 Cl dyy
89 -0.619794 3 Cl dzz 90 -0.456104 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026522D+02
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061628D+01
MO Center= -4.6D-02, -3.0D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566548 2 C s 31 0.453225 2 C s
39 0.072463 2 C s 43 -0.026084 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056257D+01
MO Center= 5.5D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566421 4 C s 97 0.452737 4 C s
105 0.052858 4 C s 101 0.034060 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054751D+01
MO Center= -1.6D+00, -3.0D-01, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453573 1 C s
10 0.053250 1 C s 6 0.030764 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795001D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025719 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518300D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.908600 3 Cl pz 66 0.713989 3 Cl py
65 0.444423 3 Cl px 70 0.246290 3 Cl pz
69 0.193548 3 Cl py 68 0.120468 3 Cl px
73 0.033953 3 Cl pz 72 0.027034 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513447D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.942498 3 Cl px 67 -0.728635 3 Cl pz
66 0.340613 3 Cl py 68 0.255379 3 Cl px
70 -0.197427 3 Cl pz 69 0.092294 3 Cl py
71 0.033988 3 Cl px 73 -0.026308 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.513160D+00
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.952917 3 Cl py 65 -0.670266 3 Cl px
67 -0.421534 3 Cl pz 69 0.258199 3 Cl py
68 -0.181609 3 Cl px 70 -0.114212 3 Cl pz
72 0.034715 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.579692D-01
MO Center= 5.4D-02, 1.3D-01, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.431164 3 Cl s 35 0.320151 2 C s
62 -0.252418 3 Cl s 6 0.159695 1 C s
64 0.144530 3 Cl s 61 -0.131643 3 Cl s
101 0.127144 4 C s 31 -0.110628 2 C s
80 0.095505 3 Cl s 105 0.073756 4 C s
Vector 10 Occ=1.000000D+00 E=-8.477067D-01
MO Center= -2.5D-01, 1.4D-01, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.483043 3 Cl s 62 -0.282506 3 Cl s
6 -0.274726 1 C s 64 0.198904 3 Cl s
35 -0.174627 2 C s 61 -0.147367 3 Cl s
101 -0.122516 4 C s 2 0.097304 1 C s
80 0.085299 3 Cl s 10 -0.081209 1 C s
Vector 11 Occ=1.000000D+00 E=-7.736798D-01
MO Center= -3.5D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321745 4 C s 6 0.296599 1 C s
105 -0.152954 4 C s 35 -0.124219 2 C s
97 0.118163 4 C s 10 0.116858 1 C s
63 0.115422 3 Cl s 2 -0.104747 1 C s
36 -0.097722 2 C px 37 0.077731 2 C py
Vector 12 Occ=1.000000D+00 E=-6.628120D-01
MO Center= 6.2D-03, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306188 2 C s 101 -0.232903 4 C s
63 -0.142535 3 Cl s 6 -0.131030 1 C s
105 -0.117179 4 C s 176 0.115746 10 H s
126 -0.109983 5 H s 175 0.109511 10 H s
31 -0.094421 2 C s 125 -0.092596 5 H s
Vector 13 Occ=1.000000D+00 E=-5.554114D-01
MO Center= -9.4D-02, -6.8D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205811 2 C s 102 0.163437 4 C px
136 0.164063 6 H s 38 -0.148137 2 C pz
98 0.118876 4 C px 135 0.113814 6 H s
9 -0.108520 1 C pz 42 -0.106323 2 C pz
146 0.106702 7 H s 7 -0.099988 1 C px
Vector 14 Occ=1.000000D+00 E=-5.178160D-01
MO Center= -7.9D-01, -2.9D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186941 1 C py 166 -0.170977 9 H s
37 0.151801 2 C py 64 -0.133132 3 Cl s
4 0.127757 1 C py 74 -0.126745 3 Cl px
165 -0.126427 9 H s 76 -0.124140 3 Cl pz
9 0.120064 1 C pz 12 0.116157 1 C py
Vector 15 Occ=1.000000D+00 E=-5.026037D-01
MO Center= -3.3D-01, -9.3D-01, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.180639 5 H s 103 -0.157128 4 C py
36 -0.151583 2 C px 156 -0.144682 8 H s
125 0.128150 5 H s 7 0.126493 1 C px
9 -0.125958 1 C pz 75 0.118436 3 Cl py
99 -0.111861 4 C py 38 -0.100703 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.465408D-01
MO Center= -2.6D-01, -6.1D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.188060 2 C px 7 0.175510 1 C px
102 0.168999 4 C px 136 0.157526 6 H s
40 -0.147541 2 C px 146 -0.137911 7 H s
106 0.133583 4 C px 32 -0.121048 2 C px
98 0.119929 4 C px 135 0.117807 6 H s
Vector 17 Occ=1.000000D+00 E=-4.442413D-01
MO Center= -7.4D-01, -3.6D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.162224 8 H s 43 0.158949 2 C s
76 -0.150327 3 Cl pz 8 -0.143025 1 C py
9 0.138846 1 C pz 37 0.134808 2 C py
146 -0.124219 7 H s 155 0.120291 8 H s
176 0.120807 10 H s 12 -0.116618 1 C py
Vector 18 Occ=1.000000D+00 E=-4.264086D-01
MO Center= -4.4D-01, -6.3D-04, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.239161 3 Cl py 76 0.204744 3 Cl pz
166 -0.159755 9 H s 66 -0.152980 3 Cl py
38 -0.143619 2 C pz 9 0.133695 1 C pz
64 0.132791 3 Cl s 67 -0.131124 3 Cl pz
37 -0.128796 2 C py 42 -0.128633 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.594133D-01
MO Center= 4.2D-01, 7.4D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.347904 3 Cl px 75 -0.328173 3 Cl py
77 0.242589 3 Cl px 76 0.237827 3 Cl pz
78 -0.232177 3 Cl py 65 -0.213448 3 Cl px
66 0.201084 3 Cl py 43 -0.175569 2 C s
71 0.162021 3 Cl px 79 0.162292 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.561941D-01
MO Center= 3.9D-01, 7.7D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.386372 3 Cl px 76 -0.321285 3 Cl pz
77 0.269145 3 Cl px 65 -0.237349 3 Cl px
79 -0.228443 3 Cl pz 67 0.196826 3 Cl pz
71 0.180624 3 Cl px 75 0.172568 3 Cl py
73 -0.149654 3 Cl pz 176 -0.136815 10 H s
Vector 21 Occ=0.000000D+00 E=-5.696166D-02
MO Center= 4.1D-01, -1.4D+00, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.811726 2 C s 109 -0.747176 4 C s
80 -0.723420 3 Cl s 105 -0.608281 4 C s
46 0.451157 2 C pz 39 0.344090 2 C s
108 0.345239 4 C pz 110 0.324382 4 C px
112 0.229750 4 C pz 127 0.226840 5 H s
Vector 22 Occ=0.000000D+00 E=-7.387545D-04
MO Center= -8.3D-01, -6.8D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.100437 1 C s 43 -2.429262 2 C s
109 1.934295 4 C s 178 -1.305846 10 H s
168 -1.269255 9 H s 148 -1.054138 7 H s
44 0.883139 2 C px 158 -0.865565 8 H s
138 -0.832479 6 H s 46 -0.763126 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.635287D-02
MO Center= -5.1D-01, -8.7D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.027758 2 C s 14 -4.099971 1 C s
178 -3.290626 10 H s 128 1.620795 5 H s
158 1.604905 8 H s 46 -0.876003 2 C pz
45 0.771268 2 C py 168 0.749583 9 H s
138 -0.720530 6 H s 109 -0.596033 4 C s
Vector 24 Occ=0.000000D+00 E= 1.880915D-02
MO Center= 1.5D-01, -1.2D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.183911 1 C s 138 2.631402 6 H s
148 -2.236029 7 H s 43 -1.717918 2 C s
109 -1.442957 4 C s 128 1.309100 5 H s
110 -1.046668 4 C px 16 0.696976 1 C py
168 -0.586516 9 H s 158 -0.554175 8 H s
Vector 25 Occ=0.000000D+00 E= 3.329039D-02
MO Center= -1.8D+00, -8.7D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.896162 9 H s 43 2.313508 2 C s
158 -2.290091 8 H s 148 -2.057124 7 H s
80 -1.573143 3 Cl s 16 0.940418 1 C py
17 0.923748 1 C pz 138 -0.717291 6 H s
46 0.706934 2 C pz 109 0.587359 4 C s
Vector 26 Occ=0.000000D+00 E= 4.239195D-02
MO Center= -6.9D-02, -8.5D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.446122 2 C s 14 -4.425963 1 C s
138 4.318004 6 H s 109 -4.113921 4 C s
178 -3.524816 10 H s 128 -3.331879 5 H s
148 2.362804 7 H s 110 -1.841323 4 C px
111 -1.613297 4 C py 112 1.252616 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.074023D-02
MO Center= -1.0D+00, -7.8D-01, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.680248 4 C s 43 -4.993093 2 C s
158 4.367315 8 H s 128 -4.210807 5 H s
148 -4.075158 7 H s 110 -2.980529 4 C px
138 2.793909 6 H s 16 1.898146 1 C py
44 1.420945 2 C px 45 1.310200 2 C py
Vector 28 Occ=0.000000D+00 E= 5.292669D-02
MO Center= 2.7D-01, 7.6D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.749241 1 C s 80 -3.505085 3 Cl s
43 -3.245844 2 C s 109 3.014685 4 C s
138 -2.130726 6 H s 46 2.085839 2 C pz
45 1.895073 2 C py 168 -1.661056 9 H s
82 1.469296 3 Cl py 15 1.459294 1 C px
Vector 29 Occ=0.000000D+00 E= 7.387002D-02
MO Center= 1.8D-01, -4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.913923 2 C s 109 -11.700880 4 C s
14 -8.721893 1 C s 46 3.789694 2 C pz
178 3.671292 10 H s 15 -3.361285 1 C px
168 -3.328478 9 H s 45 -2.646184 2 C py
44 -2.578470 2 C px 110 2.496346 4 C px
Vector 30 Occ=0.000000D+00 E= 8.264998D-02
MO Center= -2.5D-01, -6.2D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.117768 2 C py 80 -3.616975 3 Cl s
109 3.428342 4 C s 43 -2.851729 2 C s
158 -2.759905 8 H s 14 2.234610 1 C s
111 2.077515 4 C py 128 1.743159 5 H s
16 -1.559050 1 C py 46 1.042053 2 C pz
Vector 31 Occ=0.000000D+00 E= 9.042910D-02
MO Center= -2.0D-01, -4.5D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.546037 2 C s 14 -12.693320 1 C s
109 -9.956327 4 C s 44 -4.288714 2 C px
15 -4.173591 1 C px 80 -3.493068 3 Cl s
46 3.259966 2 C pz 178 3.189044 10 H s
110 2.938549 4 C px 45 -2.712761 2 C py
Vector 32 Occ=0.000000D+00 E= 1.086726D-01
MO Center= -4.2D-01, 9.2D-02, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.476530 2 C s 109 -10.791369 4 C s
45 -5.401586 2 C py 168 3.816735 9 H s
158 -3.041278 8 H s 17 2.904902 1 C pz
44 2.582895 2 C px 111 -2.590180 4 C py
16 2.290403 1 C py 138 -2.171091 6 H s
Vector 33 Occ=0.000000D+00 E= 1.105820D-01
MO Center= 3.1D-01, -4.0D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.533882 2 C s 128 -4.462340 5 H s
111 -2.804293 4 C py 14 -2.731529 1 C s
109 2.646274 4 C s 112 1.698507 4 C pz
148 -1.667210 7 H s 44 -1.550575 2 C px
158 1.525535 8 H s 168 1.112630 9 H s
Vector 34 Occ=0.000000D+00 E= 1.151722D-01
MO Center= -6.6D-01, -8.7D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.842752 4 C s 14 -8.274973 1 C s
44 -7.094475 2 C px 43 -6.097697 2 C s
46 -5.235998 2 C pz 15 -4.982699 1 C px
80 4.209288 3 Cl s 111 3.944974 4 C py
45 3.655596 2 C py 158 -2.737783 8 H s
Vector 35 Occ=0.000000D+00 E= 1.276425D-01
MO Center= 1.9D-01, 6.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.723275 4 C s 14 -9.435775 1 C s
45 6.294073 2 C py 158 -3.146541 8 H s
46 -3.039034 2 C pz 16 -2.997044 1 C py
44 -2.972422 2 C px 15 -2.769341 1 C px
111 2.684626 4 C py 17 2.351524 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.309591D-01
MO Center= 3.2D-01, -6.3D-02, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.669541 1 C s 44 11.495568 2 C px
43 -10.299943 2 C s 128 -6.026204 5 H s
111 -5.750127 4 C py 15 4.979816 1 C px
109 -4.881524 4 C s 110 -3.414249 4 C px
112 2.970860 4 C pz 16 1.781603 1 C py
Vector 37 Occ=0.000000D+00 E= 1.360889D-01
MO Center= -2.5D-01, 9.8D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.526682 2 C s 80 -10.207118 3 Cl s
46 6.229426 2 C pz 109 -6.102347 4 C s
14 -3.734122 1 C s 17 -3.506894 1 C pz
15 -3.463071 1 C px 148 -2.624850 7 H s
83 2.512105 3 Cl pz 45 2.451538 2 C py
Vector 38 Occ=0.000000D+00 E= 1.392337D-01
MO Center= -7.6D-01, -9.6D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.331692 1 C s 43 -11.980018 2 C s
44 5.699416 2 C px 46 -3.874705 2 C pz
80 3.608053 3 Cl s 109 -3.103471 4 C s
45 -2.999853 2 C py 168 -2.929980 9 H s
15 2.687508 1 C px 112 2.642470 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.489733D-01
MO Center= -8.8D-02, -7.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.815322 2 C s 178 -7.368355 10 H s
46 -6.856491 2 C pz 109 -6.010961 4 C s
14 -3.538390 1 C s 128 3.104723 5 H s
17 3.088599 1 C pz 168 2.454181 9 H s
105 2.160174 4 C s 138 1.952455 6 H s
Vector 40 Occ=0.000000D+00 E= 1.494971D-01
MO Center= 4.8D-01, -1.0D+00, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.723141 6 H s 110 -5.716689 4 C px
15 -4.335692 1 C px 158 -4.015731 8 H s
44 -3.598703 2 C px 148 -3.589255 7 H s
14 -2.771876 1 C s 16 2.624843 1 C py
111 2.168535 4 C py 178 2.048335 10 H s
Vector 41 Occ=0.000000D+00 E= 1.586752D-01
MO Center= -4.4D-01, -1.3D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.184958 4 C s 43 -11.959018 2 C s
14 -10.155584 1 C s 148 -6.272197 7 H s
111 5.118788 4 C py 16 4.953283 1 C py
110 -4.855089 4 C px 15 -3.802874 1 C px
158 3.661470 8 H s 44 -3.547914 2 C px
Vector 42 Occ=0.000000D+00 E= 1.648656D-01
MO Center= -6.8D-02, -8.3D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.069776 2 C s 14 -17.151786 1 C s
109 -10.784556 4 C s 138 9.054113 6 H s
128 -7.846289 5 H s 110 -7.512210 4 C px
178 -5.199228 10 H s 112 5.048644 4 C pz
111 -4.018808 4 C py 44 3.726120 2 C px
Vector 43 Occ=0.000000D+00 E= 1.846406D-01
MO Center= -8.8D-01, -7.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.212488 2 C s 109 -29.057205 4 C s
14 -21.429467 1 C s 110 7.729627 4 C px
46 7.191648 2 C pz 44 -7.078613 2 C px
45 -6.756082 2 C py 148 5.348069 7 H s
111 -4.969845 4 C py 15 -4.209240 1 C px
Vector 44 Occ=0.000000D+00 E= 1.895833D-01
MO Center= -1.1D+00, -7.5D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.408742 2 C s 14 -16.203026 1 C s
80 -10.657008 3 Cl s 168 7.424708 9 H s
44 -4.343078 2 C px 16 3.845263 1 C py
105 -3.829013 4 C s 17 3.231947 1 C pz
15 -2.932023 1 C px 148 -2.909165 7 H s
Vector 45 Occ=0.000000D+00 E= 2.167000D-01
MO Center= -8.6D-01, -3.6D-01, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.931981 4 C s 43 -7.926945 2 C s
45 5.739523 2 C py 178 -4.524975 10 H s
46 -4.223363 2 C pz 14 3.554131 1 C s
111 2.990580 4 C py 147 -2.534805 7 H s
177 -2.176256 10 H s 158 -2.113775 8 H s
Vector 46 Occ=0.000000D+00 E= 2.316686D-01
MO Center= -7.8D-01, -9.9D-01, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.063026 2 C s 14 16.475196 1 C s
44 8.141184 2 C px 15 4.574601 1 C px
109 3.708765 4 C s 127 -3.359424 5 H s
110 -2.762429 4 C px 105 2.515565 4 C s
167 -1.794377 9 H s 112 1.753203 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.396848D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.765467 3 Cl s 109 -17.211956 4 C s
45 -8.822342 2 C py 46 -4.302770 2 C pz
83 -3.718746 3 Cl pz 82 -3.542729 3 Cl py
64 -3.507717 3 Cl s 111 -3.366435 4 C py
167 -3.099572 9 H s 168 -3.004445 9 H s
Vector 48 Occ=0.000000D+00 E= 2.504045D-01
MO Center= 4.7D-02, -6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.224144 2 C s 80 -13.432869 3 Cl s
109 -7.843450 4 C s 46 5.825504 2 C pz
110 4.849904 4 C px 14 -4.710036 1 C s
137 -3.922190 6 H s 138 -3.529021 6 H s
105 3.422995 4 C s 82 2.983180 3 Cl py
Vector 49 Occ=0.000000D+00 E= 2.821021D-01
MO Center= 4.0D-01, -8.8D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.269513 2 C s 14 -14.613737 1 C s
109 -9.842012 4 C s 177 -4.990690 10 H s
110 -4.951394 4 C px 80 -4.923728 3 Cl s
15 -3.653918 1 C px 137 3.649195 6 H s
178 -3.580304 10 H s 138 3.481694 6 H s
Vector 50 Occ=0.000000D+00 E= 3.014973D-01
MO Center= -6.9D-01, -4.1D-01, -3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.068524 2 C s 14 -13.613820 1 C s
109 -11.432875 4 C s 10 -8.681421 1 C s
39 6.918819 2 C s 148 3.542643 7 H s
178 -3.534089 10 H s 147 3.499287 7 H s
127 3.150702 5 H s 40 -3.034841 2 C px
Vector 51 Occ=0.000000D+00 E= 3.075112D-01
MO Center= -1.6D-01, -5.7D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.029225 1 C s 109 -8.471147 4 C s
39 -7.209727 2 C s 105 5.481067 4 C s
46 5.107061 2 C pz 15 4.678020 1 C px
45 -4.393398 2 C py 110 4.382162 4 C px
44 4.191412 2 C px 10 3.440820 1 C s
Vector 52 Occ=0.000000D+00 E= 3.376159D-01
MO Center= -7.5D-01, -4.0D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.968443 2 C s 109 -24.065195 4 C s
80 -18.774793 3 Cl s 46 7.648842 2 C pz
14 6.911653 1 C s 157 -5.861321 8 H s
177 -5.558318 10 H s 111 -5.186358 4 C py
110 3.995503 4 C px 167 -3.842520 9 H s
Vector 53 Occ=0.000000D+00 E= 4.158481D-01
MO Center= -6.4D-01, -3.7D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.068634 1 C s 105 -6.516150 4 C s
14 5.019605 1 C s 43 -3.667711 2 C s
6 -2.529413 1 C s 44 2.442514 2 C px
167 -2.374746 9 H s 101 2.232606 4 C s
39 2.151818 2 C s 109 1.920193 4 C s
Vector 54 Occ=0.000000D+00 E= 4.237693D-01
MO Center= 2.4D-01, 1.9D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.944502 2 C s 105 -7.077481 4 C s
14 -5.798568 1 C s 109 -5.257033 4 C s
80 -3.950446 3 Cl s 10 -3.324678 1 C s
101 2.618650 4 C s 45 -2.403276 2 C py
39 -2.182658 2 C s 46 2.139819 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.399901D-01
MO Center= -5.6D-01, 2.3D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.968021 2 C s 109 -5.564654 4 C s
46 4.878128 2 C pz 105 -4.239321 4 C s
80 -3.647400 3 Cl s 10 -3.592268 1 C s
110 3.562348 4 C px 39 3.367349 2 C s
44 -3.192910 2 C px 178 3.140563 10 H s
Vector 56 Occ=0.000000D+00 E= 4.520430D-01
MO Center= -3.2D-01, -7.4D-01, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.311788 1 C s 109 5.330609 4 C s
14 4.213250 1 C s 128 3.400178 5 H s
147 -3.241010 7 H s 80 -3.045706 3 Cl s
138 -2.975768 6 H s 110 2.782708 4 C px
45 2.737078 2 C py 111 2.383709 4 C py
Vector 57 Occ=0.000000D+00 E= 4.608692D-01
MO Center= 3.2D-01, -8.2D-02, 3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.319563 4 C s 43 -9.958638 2 C s
105 -5.461407 4 C s 39 5.180562 2 C s
45 3.088119 2 C py 64 -2.979099 3 Cl s
14 2.411980 1 C s 128 -2.148404 5 H s
110 -2.025021 4 C px 101 1.930881 4 C s
Vector 58 Occ=0.000000D+00 E= 4.804056D-01
MO Center= -1.9D-01, -2.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.449673 4 C s 39 -4.950288 2 C s
10 4.279824 1 C s 43 -4.137560 2 C s
109 -2.445452 4 C s 17 -2.318172 1 C pz
64 2.318070 3 Cl s 46 2.190171 2 C pz
128 2.044564 5 H s 101 -1.913660 4 C s
Vector 59 Occ=0.000000D+00 E= 4.937869D-01
MO Center= -1.5D-01, 6.1D-01, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.589931 4 C s 10 6.775456 1 C s
43 -4.954066 2 C s 39 -3.750147 2 C s
14 -3.539445 1 C s 80 3.124780 3 Cl s
44 -2.738635 2 C px 6 -1.911087 1 C s
45 1.777512 2 C py 78 -1.670311 3 Cl py
Vector 60 Occ=0.000000D+00 E= 5.007520D-01
MO Center= 5.2D-01, 4.1D-01, 5.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.044841 4 C s 43 -3.022525 2 C s
105 -2.467025 4 C s 138 -2.227414 6 H s
77 -2.094536 3 Cl px 148 1.512644 7 H s
110 1.472693 4 C px 10 1.456554 1 C s
137 -1.463045 6 H s 39 1.328854 2 C s
Vector 61 Occ=0.000000D+00 E= 5.089685D-01
MO Center= -2.3D-01, -3.6D-02, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.569285 2 C s 14 -11.659723 1 C s
39 -10.215948 2 C s 10 9.533470 1 C s
46 7.144332 2 C pz 109 -6.016203 4 C s
80 -5.802460 3 Cl s 44 -4.584033 2 C px
178 3.529898 10 H s 35 2.909687 2 C s
Vector 62 Occ=0.000000D+00 E= 5.278084D-01
MO Center= -3.9D-02, -2.5D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.859109 2 C s 14 -12.077371 1 C s
80 -5.135758 3 Cl s 44 -2.524959 2 C px
168 2.460329 9 H s 105 -2.417708 4 C s
64 2.355041 3 Cl s 138 2.290420 6 H s
177 -2.226828 10 H s 15 -2.211293 1 C px
Vector 63 Occ=0.000000D+00 E= 5.342339D-01
MO Center= 2.7D-01, -5.4D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.713417 2 C s 39 -8.436900 2 C s
109 -3.096116 4 C s 35 2.245578 2 C s
111 -2.151487 4 C py 107 1.936476 4 C py
44 1.727036 2 C px 128 -1.709244 5 H s
178 -1.474541 10 H s 45 -1.409991 2 C py
Vector 64 Occ=0.000000D+00 E= 5.452782D-01
MO Center= 2.7D-01, -9.2D-01, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.090709 4 C s 109 -7.266587 4 C s
39 -3.718193 2 C s 43 2.676507 2 C s
64 -2.598196 3 Cl s 45 -2.578561 2 C py
101 -2.509180 4 C s 138 2.042305 6 H s
80 1.900950 3 Cl s 122 -1.505838 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.541186D-01
MO Center= -3.8D-01, -3.3D-01, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.564634 2 C s 10 -6.657422 1 C s
43 3.706401 2 C s 177 -3.252398 10 H s
14 3.042756 1 C s 35 -2.634644 2 C s
80 -2.511899 3 Cl s 158 -2.086567 8 H s
12 2.041955 1 C py 6 1.966274 1 C s
Vector 66 Occ=0.000000D+00 E= 5.723399D-01
MO Center= -4.5D-01, -7.5D-01, -5.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.477008 2 C s 43 -7.899040 2 C s
105 -5.910097 4 C s 80 4.041848 3 Cl s
110 -3.125395 4 C px 109 2.956867 4 C s
35 -2.874599 2 C s 177 -2.475511 10 H s
14 2.441595 1 C s 64 -2.311916 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.790120D-01
MO Center= -9.6D-01, -7.5D-01, -7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878958 1 C s 14 8.731602 1 C s
43 -4.781185 2 C s 105 4.558929 4 C s
80 -4.275757 3 Cl s 167 -3.761896 9 H s
6 -2.873228 1 C s 44 2.810071 2 C px
127 -2.665033 5 H s 15 2.536136 1 C px
Vector 68 Occ=0.000000D+00 E= 5.921856D-01
MO Center= -1.1D+00, -1.2D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.402499 1 C s 147 -3.558993 7 H s
11 -2.658421 1 C px 105 -2.337434 4 C s
12 2.290914 1 C py 137 2.206564 6 H s
44 2.186488 2 C px 40 -2.112714 2 C px
110 -2.021645 4 C px 128 -1.852445 5 H s
Vector 69 Occ=0.000000D+00 E= 6.035073D-01
MO Center= 1.9D-01, -8.0D-01, 8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.012907 2 C s 14 -5.163591 1 C s
80 -4.543772 3 Cl s 105 -3.593523 4 C s
177 -2.702145 10 H s 39 2.668731 2 C s
109 -2.363544 4 C s 41 2.189928 2 C py
148 -1.603026 7 H s 16 1.537074 1 C py
Vector 70 Occ=0.000000D+00 E= 6.119502D-01
MO Center= -1.2D+00, -5.0D-01, -6.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.577623 2 C s 80 -4.159381 3 Cl s
105 -3.782910 4 C s 157 -3.268814 8 H s
11 -2.851914 1 C px 14 2.521851 1 C s
158 2.463997 8 H s 13 2.410089 1 C pz
35 -2.396951 2 C s 15 2.187594 1 C px
Vector 71 Occ=0.000000D+00 E= 6.201365D-01
MO Center= -3.8D-01, -3.8D-01, -1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.352104 2 C s 109 -7.075699 4 C s
14 -5.549811 1 C s 105 -4.098644 4 C s
64 -2.826380 3 Cl s 80 2.681765 3 Cl s
110 2.625899 4 C px 44 -2.396962 2 C px
167 -2.044169 9 H s 147 1.973560 7 H s
Vector 72 Occ=0.000000D+00 E= 6.233955D-01
MO Center= 9.6D-02, -4.2D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.143858 2 C s 109 -7.505460 4 C s
39 5.213710 2 C s 10 -2.966329 1 C s
64 -2.938795 3 Cl s 137 -2.951861 6 H s
40 -2.726533 2 C px 44 2.686385 2 C px
11 -2.526195 1 C px 80 -2.287656 3 Cl s
Vector 73 Occ=0.000000D+00 E= 6.336831D-01
MO Center= 5.4D-02, -6.4D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.854557 2 C s 14 -15.109587 1 C s
39 11.276144 2 C s 10 -8.979763 1 C s
109 -8.051953 4 C s 177 -4.834057 10 H s
64 -4.474818 3 Cl s 105 -3.216633 4 C s
15 -2.698864 1 C px 157 2.617486 8 H s
Vector 74 Occ=0.000000D+00 E= 6.688478D-01
MO Center= -3.0D-01, -1.4D-01, -2.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.241711 2 C s 109 -14.205061 4 C s
10 9.811612 1 C s 64 -8.393616 3 Cl s
157 -4.678008 8 H s 177 -3.074370 10 H s
63 3.009576 3 Cl s 40 2.975882 2 C px
167 -2.989522 9 H s 45 -2.873743 2 C py
Vector 75 Occ=0.000000D+00 E= 6.735087D-01
MO Center= 1.9D-01, -1.1D+00, 9.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.005648 2 C s 14 10.926715 1 C s
80 4.091277 3 Cl s 44 3.661297 2 C px
137 3.290942 6 H s 127 -2.863721 5 H s
110 -2.766784 4 C px 46 -2.747053 2 C pz
106 -2.638642 4 C px 39 2.315540 2 C s
Vector 76 Occ=0.000000D+00 E= 6.912837D-01
MO Center= 1.7D-01, -7.9D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.386558 2 C s 109 10.154728 4 C s
105 -10.051603 4 C s 80 -7.279226 3 Cl s
107 -5.049793 4 C py 45 4.465300 2 C py
41 -4.405262 2 C py 10 4.217711 1 C s
40 3.234606 2 C px 111 2.821834 4 C py
Vector 77 Occ=0.000000D+00 E= 7.329925D-01
MO Center= -4.0D-01, -9.0D-02, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.505889 2 C s 80 -11.982612 3 Cl s
109 -10.905025 4 C s 39 -7.629963 2 C s
14 6.130217 1 C s 46 4.913048 2 C pz
64 4.509892 3 Cl s 157 -3.842744 8 H s
35 3.144389 2 C s 105 2.845094 4 C s
Vector 78 Occ=0.000000D+00 E= 7.420643D-01
MO Center= -5.1D-01, -6.2D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.327205 2 C s 39 -16.549590 2 C s
14 -12.583338 1 C s 10 9.670700 1 C s
109 -7.887802 4 C s 35 4.302069 2 C s
105 4.265929 4 C s 40 3.733334 2 C px
11 3.244530 1 C px 15 -2.723669 1 C px
Vector 79 Occ=0.000000D+00 E= 7.945308D-01
MO Center= -1.4D-01, -4.2D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.964290 2 C s 39 9.983549 2 C s
14 8.664069 1 C s 10 -4.263944 1 C s
105 -3.208390 4 C s 35 -2.794808 2 C s
80 2.610084 3 Cl s 64 -2.094895 3 Cl s
15 1.926233 1 C px 11 -1.905802 1 C px
Vector 80 Occ=0.000000D+00 E= 8.035305D-01
MO Center= -2.6D-01, -6.0D-01, -5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.272678 2 C s 14 -3.536727 1 C s
39 -3.473832 2 C s 109 -3.444128 4 C s
106 2.642627 4 C px 105 2.480377 4 C s
12 -2.176816 1 C py 136 -2.037554 6 H s
40 -1.966805 2 C px 147 1.562935 7 H s
Vector 81 Occ=0.000000D+00 E= 8.614011D-01
MO Center= -4.6D-01, -4.6D-01, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.150098 1 C s 14 -4.765619 1 C s
39 -4.277802 2 C s 43 3.916601 2 C s
105 -3.435602 4 C s 64 2.019137 3 Cl s
6 -1.894168 1 C s 11 1.526576 1 C px
109 1.319286 4 C s 101 1.284423 4 C s
Vector 82 Occ=0.000000D+00 E= 8.762791D-01
MO Center= 1.5D-01, 2.6D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.766898 3 Cl s 43 6.357037 2 C s
39 -5.729686 2 C s 80 -4.444101 3 Cl s
63 -2.900232 3 Cl s 105 -2.257547 4 C s
90 -1.793697 3 Cl dxx 93 -1.543593 3 Cl dyy
35 1.481248 2 C s 10 1.450839 1 C s
Vector 83 Occ=0.000000D+00 E= 9.086275D-01
MO Center= -2.3D-01, -8.6D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.782443 2 C s 106 1.721287 4 C px
40 -1.597289 2 C px 39 1.445891 2 C s
136 -1.399525 6 H s 44 1.391245 2 C px
110 -1.310083 4 C px 80 -1.233658 3 Cl s
128 -1.105866 5 H s 138 1.063321 6 H s
Vector 84 Occ=0.000000D+00 E= 9.541967D-01
MO Center= -4.8D-01, -9.3D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.083876 2 C s 10 -5.035190 1 C s
109 -4.431571 4 C s 40 -2.349101 2 C px
39 1.890319 2 C s 80 -1.582378 3 Cl s
106 1.448560 4 C px 11 -1.439280 1 C px
6 1.282694 1 C s 105 1.248731 4 C s
Vector 85 Occ=0.000000D+00 E= 9.793722D-01
MO Center= 2.8D-01, -1.2D+00, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.626306 2 C s 39 -4.430583 2 C s
109 -4.412335 4 C s 105 4.197744 4 C s
64 2.540617 3 Cl s 42 -2.472154 2 C pz
10 -2.306796 1 C s 106 -1.771630 4 C px
80 -1.700781 3 Cl s 35 1.385647 2 C s
Vector 86 Occ=0.000000D+00 E= 1.008896D+00
MO Center= -5.0D-01, -3.8D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.884155 2 C s 42 4.520175 2 C pz
105 -3.372715 4 C s 41 -3.183276 2 C py
40 -3.140090 2 C px 176 2.613006 10 H s
43 -2.419285 2 C s 106 2.222742 4 C px
177 2.063365 10 H s 13 -1.728434 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.043269D+00
MO Center= -3.3D-01, -7.5D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.420903 3 Cl s 10 -3.664142 1 C s
43 -3.113961 2 C s 39 2.603251 2 C s
105 -2.593499 4 C s 41 -2.026572 2 C py
46 -1.778943 2 C pz 107 -1.673097 4 C py
6 1.623717 1 C s 110 -1.577580 4 C px
Vector 88 Occ=0.000000D+00 E= 1.062282D+00
MO Center= -9.5D-02, -5.9D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.717477 2 C s 64 -5.600614 3 Cl s
14 3.267297 1 C s 43 -3.134043 2 C s
35 -2.133140 2 C s 109 2.061572 4 C s
63 1.805338 3 Cl s 46 -1.743951 2 C pz
177 -1.574240 10 H s 58 -1.551611 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.086170D+00
MO Center= -7.1D-01, -4.3D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.541252 2 C s 105 -4.646802 4 C s
39 2.773880 2 C s 14 -2.403242 1 C s
109 -2.213735 4 C s 12 -1.705400 1 C py
107 -1.622122 4 C py 80 -1.414076 3 Cl s
101 1.359369 4 C s 46 1.285790 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.107567D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.350551 4 C s 64 -2.247217 3 Cl s
41 -2.205410 2 C py 39 2.022131 2 C s
40 1.820387 2 C px 12 1.789440 1 C py
105 -1.529171 4 C s 10 1.438220 1 C s
146 -1.421853 7 H s 126 1.285446 5 H s
Vector 91 Occ=0.000000D+00 E= 1.157014D+00
MO Center= -9.1D-01, -3.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.973286 1 C pz 42 -3.749951 2 C pz
10 2.846910 1 C s 41 -2.083570 2 C py
12 1.658531 1 C py 166 1.566482 9 H s
17 -1.358854 1 C pz 39 -1.335749 2 C s
105 1.321135 4 C s 108 1.274226 4 C pz
Vector 92 Occ=0.000000D+00 E= 1.184915D+00
MO Center= -9.8D-01, -3.4D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.890182 2 C s 39 7.446314 2 C s
14 -5.567807 1 C s 10 -5.103002 1 C s
64 -4.144772 3 Cl s 105 -4.122516 4 C s
109 -3.291921 4 C s 44 -2.622899 2 C px
27 2.450344 1 C dyy 6 2.384606 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200999D+00
MO Center= -2.2D-01, -7.3D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.856690 2 C s 41 4.282028 2 C py
105 -4.220220 4 C s 101 3.890526 4 C s
109 -3.638403 4 C s 119 2.944487 4 C dxx
122 2.376765 4 C dyy 12 -2.363700 1 C py
45 -2.314231 2 C py 46 2.151368 2 C pz
Vector 94 Occ=0.000000D+00 E= 1.216589D+00
MO Center= -3.1D-01, -8.6D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.452253 1 C s 64 3.175547 3 Cl s
14 -2.658879 1 C s 39 -2.624266 2 C s
42 -1.744152 2 C pz 6 -1.637413 1 C s
29 -1.599754 1 C dzz 156 1.558199 8 H s
13 -1.432415 1 C pz 35 1.286071 2 C s
Vector 95 Occ=0.000000D+00 E= 1.238149D+00
MO Center= -5.4D-01, -6.9D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.865276 4 C s 101 -3.511473 4 C s
10 -3.302320 1 C s 43 -3.280315 2 C s
119 -2.537735 4 C dxx 46 -2.461579 2 C pz
124 -2.454731 4 C dzz 6 1.760578 1 C s
12 -1.711226 1 C py 122 -1.557686 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.272822D+00
MO Center= -3.1D-01, -9.0D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.773652 2 C s 105 -10.021602 4 C s
39 9.789736 2 C s 14 -4.348018 1 C s
107 -4.060487 4 C py 10 -3.665566 1 C s
101 2.336805 4 C s 42 2.219600 2 C pz
80 -2.218560 3 Cl s 106 2.229043 4 C px
Vector 97 Occ=0.000000D+00 E= 1.285785D+00
MO Center= -6.4D-01, -7.1D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.658458 1 C s 109 4.402014 4 C s
105 -3.760760 4 C s 11 3.632651 1 C px
43 -3.446672 2 C s 6 -3.135436 1 C s
29 -2.994319 1 C dzz 40 2.830903 2 C px
27 -2.262373 1 C dyy 35 -1.931065 2 C s
Vector 98 Occ=0.000000D+00 E= 1.317070D+00
MO Center= -6.3D-02, -7.9D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.187573 2 C px 43 -3.876610 2 C s
10 3.647842 1 C s 109 3.265410 4 C s
11 2.632250 1 C px 105 -2.148769 4 C s
24 1.876223 1 C dxx 107 -1.832270 4 C py
127 -1.726505 5 H s 53 -1.617947 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.338231D+00
MO Center= -9.2D-01, -4.6D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.041428 4 C s 41 3.285536 2 C py
64 -2.755325 3 Cl s 109 -2.640460 4 C s
10 -2.493163 1 C s 107 2.377130 4 C py
80 2.255204 3 Cl s 40 -1.949899 2 C px
44 1.891649 2 C px 54 1.685721 2 C dxy
Vector 100 Occ=0.000000D+00 E= 1.344924D+00
MO Center= -6.5D-01, -6.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.489629 2 C s 39 -6.736994 2 C s
109 -5.781859 4 C s 14 -4.224360 1 C s
58 2.824242 2 C dzz 35 2.787507 2 C s
40 2.160328 2 C px 105 2.157095 4 C s
44 -1.775420 2 C px 6 1.752771 1 C s
Vector 101 Occ=0.000000D+00 E= 1.383717D+00
MO Center= -9.1D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.569342 1 C s 10 -2.496011 1 C s
40 -2.378075 2 C px 119 2.342664 4 C dxx
39 -2.315399 2 C s 136 -2.271113 6 H s
101 1.942735 4 C s 11 1.627317 1 C px
27 1.490914 1 C dyy 147 -1.400538 7 H s
Vector 102 Occ=0.000000D+00 E= 1.400102D+00
MO Center= -2.6D-01, -5.2D-01, -4.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.325870 2 C s 10 3.218513 1 C s
6 -2.759753 1 C s 24 -2.456145 1 C dxx
146 1.936115 7 H s 27 -1.815561 1 C dyy
40 -1.638883 2 C px 57 -1.624885 2 C dyz
64 -1.513034 3 Cl s 25 1.486825 1 C dxy
Vector 103 Occ=0.000000D+00 E= 1.427234D+00
MO Center= -6.8D-01, -5.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.370095 2 C s 10 -3.823175 1 C s
146 -3.023874 7 H s 80 -2.902287 3 Cl s
6 2.624482 1 C s 27 2.525860 1 C dyy
101 2.419196 4 C s 119 2.287427 4 C dxx
177 -2.241198 10 H s 14 -2.146526 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456539D+00
MO Center= -1.2D-01, -9.6D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.985628 2 C s 39 -4.439099 2 C s
40 3.485848 2 C px 6 3.274421 1 C s
29 3.010596 1 C dzz 24 2.904662 1 C dxx
109 -2.531490 4 C s 56 2.506046 2 C dyy
14 -2.323748 1 C s 44 -2.244122 2 C px
Vector 105 Occ=0.000000D+00 E= 1.476684D+00
MO Center= -5.0D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.806828 2 C s 109 -7.528236 4 C s
39 5.448461 2 C s 177 -3.784768 10 H s
14 -3.730647 1 C s 80 -3.270647 3 Cl s
10 -2.131376 1 C s 28 -1.959655 1 C dyz
111 -1.478889 4 C py 40 -1.370446 2 C px
Vector 106 Occ=0.000000D+00 E= 1.498485D+00
MO Center= -3.7D-01, -9.9D-01, -4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.731983 2 C s 43 -8.551914 2 C s
109 5.742309 4 C s 35 -3.069169 2 C s
105 -3.047175 4 C s 12 2.341919 1 C py
53 -2.182955 2 C dxx 56 -2.182060 2 C dyy
166 2.187694 9 H s 167 2.189607 9 H s
Vector 107 Occ=0.000000D+00 E= 1.501248D+00
MO Center= -7.1D-01, -7.8D-01, -5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.196451 4 C s 156 3.565969 8 H s
109 -3.160776 4 C s 13 -2.829479 1 C pz
166 -2.752225 9 H s 126 2.716989 5 H s
176 -2.614748 10 H s 28 2.386354 1 C dyz
122 -2.290100 4 C dyy 26 2.067370 1 C dxz
Vector 108 Occ=0.000000D+00 E= 1.515457D+00
MO Center= -4.7D-01, -5.0D-01, -3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.307446 1 C s 39 -7.108369 2 C s
6 -5.363030 1 C s 14 -5.287877 1 C s
29 -4.691575 1 C dzz 27 -3.506170 1 C dyy
35 3.257889 2 C s 24 -3.194450 1 C dxx
166 3.002229 9 H s 156 2.687006 8 H s
Vector 109 Occ=0.000000D+00 E= 1.538220D+00
MO Center= 1.6D-02, -1.3D+00, -4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.172809 2 C s 39 -6.424820 2 C s
10 5.653369 1 C s 80 -3.205632 3 Cl s
35 3.079675 2 C s 6 -3.063909 1 C s
105 2.922544 4 C s 58 2.761044 2 C dzz
126 -2.505614 5 H s 56 2.484884 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585677D+00
MO Center= -3.7D-01, -5.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.614430 4 C s 39 -8.321183 2 C s
109 -7.115944 4 C s 10 5.869270 1 C s
43 5.610203 2 C s 14 4.093131 1 C s
53 2.878689 2 C dxx 124 -2.748129 4 C dzz
157 -2.756964 8 H s 35 2.671866 2 C s
Vector 111 Occ=0.000000D+00 E= 1.597829D+00
MO Center= -5.1D-01, -6.1D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.652157 2 C s 10 -6.083855 1 C s
43 -4.195279 2 C s 56 -3.105857 2 C dyy
109 2.821107 4 C s 35 -2.736034 2 C s
58 -2.671010 2 C dzz 53 -2.292758 2 C dxx
26 -2.153249 1 C dxz 167 1.931772 9 H s
Vector 112 Occ=0.000000D+00 E= 1.619655D+00
MO Center= -8.8D-01, -3.9D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.000002 2 C s 105 -6.744309 4 C s
10 5.495606 1 C s 39 3.471617 2 C s
176 -2.824751 10 H s 109 -2.753552 4 C s
80 -2.703084 3 Cl s 157 -2.586367 8 H s
55 -2.559711 2 C dxz 177 -2.408901 10 H s
Vector 113 Occ=0.000000D+00 E= 1.636226D+00
MO Center= -8.8D-01, -3.8D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.240080 2 C s 43 -10.294497 2 C s
14 10.157016 1 C s 35 -6.001079 2 C s
58 -4.903361 2 C dzz 176 4.796503 10 H s
105 -4.220586 4 C s 56 -3.682229 2 C dyy
53 -3.373549 2 C dxx 6 3.233549 1 C s
Vector 114 Occ=0.000000D+00 E= 1.736920D+00
MO Center= -4.4D-01, -8.2D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.143625 1 C s 64 4.909920 3 Cl s
136 -4.654840 6 H s 6 -4.503403 1 C s
109 4.239730 4 C s 27 -3.940761 1 C dyy
119 3.901545 4 C dxx 39 -3.747794 2 C s
146 3.215800 7 H s 43 -2.866633 2 C s
Vector 115 Occ=0.000000D+00 E= 1.763154D+00
MO Center= -7.2D-02, -5.1D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.119784 1 C s 80 -5.041057 3 Cl s
64 4.541876 3 Cl s 126 -4.117430 5 H s
43 3.558062 2 C s 101 3.569669 4 C s
54 3.013393 2 C dxy 53 -2.621529 2 C dxx
123 -2.617425 4 C dyz 6 2.519026 1 C s
Vector 116 Occ=0.000000D+00 E= 1.827120D+00
MO Center= 2.9D-01, 3.9D-01, 4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.743481 3 Cl s 39 -5.772946 2 C s
80 -5.441196 3 Cl s 90 -4.455781 3 Cl dxx
93 -4.454795 3 Cl dyy 95 -4.473257 3 Cl dzz
35 2.921470 2 C s 53 2.715350 2 C dxx
136 2.389314 6 H s 58 2.303600 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.355255D+00
MO Center= 3.8D-01, 8.0D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.040969 4 C s 14 -1.755044 1 C s
74 -1.645710 3 Cl px 71 1.477645 3 Cl px
75 1.228162 3 Cl py 72 -1.106761 3 Cl py
77 0.966815 3 Cl px 43 -0.960887 2 C s
78 -0.791689 3 Cl py 44 -0.782854 2 C px
Vector 118 Occ=0.000000D+00 E= 2.373479D+00
MO Center= 4.7D-01, 9.3D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.460441 2 C s 39 -2.773056 2 C s
76 1.608532 3 Cl pz 73 -1.442957 3 Cl pz
80 -1.257081 3 Cl s 109 -1.191165 4 C s
74 -1.146723 3 Cl px 10 1.130096 1 C s
105 1.100373 4 C s 14 -1.023665 1 C s
Vector 119 Occ=0.000000D+00 E= 2.456888D+00
MO Center= 4.1D-01, 7.8D-01, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.378534 2 C s 39 2.848400 2 C s
14 -2.708591 1 C s 10 -1.974725 1 C s
105 -1.708736 4 C s 109 -1.376154 4 C s
85 1.121212 3 Cl dxy 6 0.858405 1 C s
176 -0.749522 10 H s 46 0.742803 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.477660D+00
MO Center= 4.5D-01, 8.6D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.510311 2 C s 105 -2.044510 4 C s
109 -1.777984 4 C s 10 1.473644 1 C s
80 -1.113693 3 Cl s 107 -0.897979 4 C py
46 0.856311 2 C pz 86 -0.826769 3 Cl dxz
40 0.800252 2 C px 14 0.771701 1 C s
Vector 121 Occ=0.000000D+00 E= 2.491722D+00
MO Center= 4.3D-01, 7.3D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.956543 3 Cl s 75 1.549656 3 Cl py
42 1.336151 2 C pz 109 -1.331324 4 C s
76 1.274128 3 Cl pz 72 -1.167230 3 Cl py
39 1.118949 2 C s 45 -1.060288 2 C py
73 -0.936017 3 Cl pz 86 -0.789101 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.542215D+00
MO Center= 7.8D-02, 5.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.841389 2 C s 10 -1.511624 1 C s
40 -1.510030 2 C px 43 1.444457 2 C s
101 1.087348 4 C s 156 1.090076 8 H s
86 1.069492 3 Cl dxz 109 -1.062570 4 C s
126 -1.058624 5 H s 136 -0.992435 6 H s
Vector 123 Occ=0.000000D+00 E= 2.588817D+00
MO Center= 4.0D-01, 6.2D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.307963 2 C s 14 -2.971225 1 C s
39 -2.902165 2 C s 109 -1.933437 4 C s
41 1.200025 2 C py 46 -1.097715 2 C pz
80 0.927935 3 Cl s 177 -0.927123 10 H s
136 -0.913736 6 H s 105 0.895963 4 C s
Vector 124 Occ=0.000000D+00 E= 2.647711D+00
MO Center= -1.0D+00, -2.2D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.673293 2 C s 176 2.733923 10 H s
39 -2.656312 2 C s 146 -2.609367 7 H s
109 -2.204833 4 C s 156 2.120840 8 H s
13 -1.985552 1 C pz 42 1.670962 2 C pz
166 -1.609199 9 H s 14 -1.582631 1 C s
Vector 125 Occ=0.000000D+00 E= 2.741330D+00
MO Center= 2.2D-01, 1.7D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.529549 3 Cl s 43 -3.564678 2 C s
39 -3.000128 2 C s 136 -1.861003 6 H s
14 1.696608 1 C s 94 1.416933 3 Cl dyz
90 -1.347361 3 Cl dxx 42 -1.312526 2 C pz
166 1.315505 9 H s 88 -1.156529 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.753553D+00
MO Center= -2.4D-01, -4.8D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.402122 3 Cl s 109 4.303479 4 C s
43 -2.855389 2 C s 166 -2.755730 9 H s
136 2.722570 6 H s 39 -1.510587 2 C s
45 1.391619 2 C py 63 -1.389709 3 Cl s
126 1.371932 5 H s 41 -1.346518 2 C py
Vector 127 Occ=0.000000D+00 E= 2.787077D+00
MO Center= 1.0D-01, -1.4D+00, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.969052 5 H s 109 1.724290 4 C s
128 -1.516805 5 H s 14 1.336364 1 C s
125 -1.323685 5 H s 108 -1.309128 4 C pz
110 -1.249733 4 C px 101 -1.192917 4 C s
106 1.069649 4 C px 44 0.972627 2 C px
Vector 128 Occ=0.000000D+00 E= 2.862267D+00
MO Center= -2.4D-01, -4.1D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.166726 7 H s 136 3.147834 6 H s
43 2.438236 2 C s 14 -2.351527 1 C s
12 1.845430 1 C py 106 -1.836787 4 C px
39 -1.506897 2 C s 110 1.292637 4 C px
148 1.076851 7 H s 10 1.050733 1 C s
Vector 129 Occ=0.000000D+00 E= 2.899054D+00
MO Center= 1.7D-01, -9.9D-01, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -2.714387 10 H s 10 2.582478 1 C s
14 -2.157768 1 C s 166 -1.722113 9 H s
40 1.289795 2 C px 104 -1.105441 4 C pz
136 -1.045673 6 H s 126 0.980093 5 H s
57 -0.854726 2 C dyz 110 -0.835912 4 C px
Vector 130 Occ=0.000000D+00 E= 2.933903D+00
MO Center= -2.4D-01, -3.1D-01, -5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.532071 10 H s 156 -2.466670 8 H s
42 1.887846 2 C pz 35 -1.735595 2 C s
41 -1.678408 2 C py 178 -1.483045 10 H s
136 -1.430670 6 H s 184 1.348092 10 H pz
105 -1.337481 4 C s 46 -1.312669 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.998770D+00
MO Center= -3.7D-01, -9.9D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.392602 2 C s 14 5.293532 1 C s
166 2.913083 9 H s 156 2.200292 8 H s
109 2.108816 4 C s 6 -1.898024 1 C s
126 1.897284 5 H s 101 -1.871526 4 C s
136 1.759109 6 H s 146 1.575874 7 H s
Vector 132 Occ=0.000000D+00 E= 3.046309D+00
MO Center= -4.8D-01, -6.8D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.791032 1 C s 156 -2.647932 8 H s
126 1.968359 5 H s 105 -1.270283 4 C s
166 -1.253337 9 H s 106 0.933335 4 C px
123 0.935860 4 C dyz 122 -0.895052 4 C dyy
164 0.893626 8 H pz 36 0.886954 2 C px
Vector 133 Occ=0.000000D+00 E= 3.157519D+00
MO Center= -5.8D-01, -5.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.530908 7 H s 136 1.744479 6 H s
10 -1.677924 1 C s 43 -1.350244 2 C s
12 -1.209448 1 C py 105 -1.177512 4 C s
109 1.090628 4 C s 25 0.775045 1 C dxy
120 0.758021 4 C dxy 8 -0.701458 1 C py
Vector 134 Occ=0.000000D+00 E= 3.213095D+00
MO Center= -1.2D+00, -4.5D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.976723 2 C s 166 -2.302525 9 H s
156 1.469363 8 H s 13 -1.294015 1 C pz
28 1.295618 1 C dyz 176 1.175817 10 H s
26 1.158293 1 C dxz 80 -1.003719 3 Cl s
17 0.910050 1 C pz 42 0.833951 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250832D+00
MO Center= -9.0D-01, -3.9D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.001848 2 C s 109 -1.682740 4 C s
156 1.507594 8 H s 14 -1.435903 1 C s
39 -1.220267 2 C s 146 -1.107925 7 H s
126 0.913571 5 H s 176 -0.914448 10 H s
58 0.901937 2 C dzz 26 0.842914 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.327174D+00
MO Center= 2.1D-01, -1.4D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.548557 2 C s 126 2.031648 5 H s
10 -1.247827 1 C s 120 -1.234941 4 C dxy
121 1.210190 4 C dxz 115 -0.964245 4 C dxz
123 0.918473 4 C dyz 146 0.878953 7 H s
80 -0.824198 3 Cl s 64 -0.804239 3 Cl s
Vector 137 Occ=0.000000D+00 E= 3.364397D+00
MO Center= 3.3D-01, -1.4D+00, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.468718 1 C s 39 -2.200981 2 C s
43 -1.669943 2 C s 40 1.597597 2 C px
109 1.560100 4 C s 120 -1.467830 4 C dxy
176 -1.342930 10 H s 106 -1.335938 4 C px
42 -1.209565 2 C pz 114 1.045247 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.388087D+00
MO Center= -1.6D-02, -3.9D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.805959 2 C s 109 -2.250057 4 C s
35 1.897176 2 C s 53 1.663874 2 C dxx
41 -1.647431 2 C py 101 -1.628339 4 C s
64 1.615414 3 Cl s 10 -1.583477 1 C s
126 1.544410 5 H s 40 -1.498021 2 C px
Vector 139 Occ=0.000000D+00 E= 3.425411D+00
MO Center= -7.2D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.766806 1 C s 39 -3.409907 2 C s
6 -2.483707 1 C s 11 2.481344 1 C px
43 -1.995223 2 C s 146 1.981359 7 H s
109 1.916795 4 C s 29 -1.896542 1 C dzz
27 -1.773684 1 C dyy 40 1.759516 2 C px
Vector 140 Occ=0.000000D+00 E= 3.448391D+00
MO Center= 9.9D-02, -1.1D+00, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.775811 4 C s 10 -1.965885 1 C s
109 -1.676426 4 C s 39 -1.581070 2 C s
137 1.259087 6 H s 42 -1.110626 2 C pz
35 1.032069 2 C s 43 1.028740 2 C s
126 -1.024517 5 H s 14 -0.997885 1 C s
Vector 141 Occ=0.000000D+00 E= 3.487025D+00
MO Center= -1.4D-01, -9.1D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.825341 4 C s 6 1.609475 1 C s
146 -1.290797 7 H s 27 1.217159 1 C dyy
101 -1.094801 4 C s 156 -1.048527 8 H s
53 -1.003885 2 C dxx 124 -1.008230 4 C dzz
39 -0.956885 2 C s 24 0.951121 1 C dxx
Vector 142 Occ=0.000000D+00 E= 3.515291D+00
MO Center= -3.8D-01, -7.6D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.274901 2 C s 41 2.101975 2 C py
42 -1.879667 2 C pz 136 -1.853337 6 H s
109 -1.832093 4 C s 101 1.750114 4 C s
176 -1.352730 10 H s 105 1.298804 4 C s
40 -1.217460 2 C px 119 1.188339 4 C dxx
Vector 143 Occ=0.000000D+00 E= 3.529850D+00
MO Center= -5.0D-01, -4.8D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.409581 2 C s 10 -3.560028 1 C s
40 -2.950186 2 C px 11 -2.323448 1 C px
43 -2.017968 2 C s 14 1.578578 1 C s
105 -1.428057 4 C s 24 -1.350174 1 C dxx
36 -1.206673 2 C px 53 1.094178 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.534526D+00
MO Center= -9.4D-01, -4.2D-01, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.927453 2 C pz 176 1.763517 10 H s
26 -1.453957 1 C dxz 57 1.208274 2 C dyz
13 -1.175629 1 C pz 35 -1.157370 2 C s
28 1.100554 1 C dyz 53 -1.017299 2 C dxx
20 0.972129 1 C dxz 11 0.957390 1 C px
Vector 145 Occ=0.000000D+00 E= 3.571906D+00
MO Center= -8.0D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.970975 8 H s 9 1.823197 1 C pz
57 -1.814450 2 C dyz 10 -1.472511 1 C s
105 1.233739 4 C s 40 -1.045967 2 C px
176 -1.011147 10 H s 11 -1.004782 1 C px
126 1.001756 5 H s 164 0.990102 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.594760D+00
MO Center= -1.6D-01, -5.8D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.805032 2 C s 109 3.204802 4 C s
105 -2.616029 4 C s 43 -2.593975 2 C s
41 -2.143954 2 C py 176 1.830368 10 H s
58 -1.512108 2 C dzz 45 1.497086 2 C py
42 1.438401 2 C pz 38 1.340071 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.646069D+00
MO Center= -1.8D-01, -4.9D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.660889 2 C dxz 105 -2.638617 4 C s
39 2.381311 2 C s 156 2.175149 8 H s
176 2.156966 10 H s 54 -1.896491 2 C dxy
6 -1.605664 1 C s 107 -1.594423 4 C py
166 1.479346 9 H s 109 1.328640 4 C s
Vector 148 Occ=0.000000D+00 E= 3.667821D+00
MO Center= -2.0D-01, -6.2D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.083407 4 C s 43 3.042147 2 C s
39 2.668989 2 C s 6 2.500019 1 C s
176 -2.443151 10 H s 107 -2.330581 4 C py
40 2.119136 2 C px 166 -2.112882 9 H s
14 -2.040278 1 C s 35 1.861528 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691421D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.081653 8 H s 9 2.902306 1 C pz
166 2.748891 9 H s 13 2.334001 1 C pz
43 2.332878 2 C s 28 -2.217346 1 C dyz
57 1.869775 2 C dyz 176 1.846595 10 H s
105 -1.765432 4 C s 39 1.719304 2 C s
Vector 150 Occ=0.000000D+00 E= 3.712304D+00
MO Center= -7.6D-01, -4.9D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.979637 7 H s 43 2.760993 2 C s
126 -2.762170 5 H s 8 -2.621412 1 C py
166 -2.331185 9 H s 12 -1.843265 1 C py
109 -1.716874 4 C s 25 1.623006 1 C dxy
55 1.602996 2 C dxz 28 1.343817 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.742735D+00
MO Center= -2.9D-01, -6.5D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.553358 2 C s 14 -3.778520 1 C s
109 -3.193516 4 C s 101 2.879370 4 C s
176 -2.518977 10 H s 136 -2.462088 6 H s
119 2.316122 4 C dxx 126 -2.127768 5 H s
58 2.041926 2 C dzz 54 1.851823 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.817629D+00
MO Center= -1.7D+00, -4.7D-01, -6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.823807 7 H s 136 -0.691060 6 H s
54 -0.659772 2 C dxy 151 -0.636729 7 H pz
119 0.631513 4 C dxx 14 0.623519 1 C s
120 -0.589979 4 C dxy 160 0.578046 8 H py
154 0.552347 7 H pz 170 -0.551383 9 H py
Vector 153 Occ=0.000000D+00 E= 3.852111D+00
MO Center= -2.5D-01, -1.1D+00, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.223841 6 H s 102 -2.768074 4 C px
43 -2.354992 2 C s 146 -2.155943 7 H s
120 2.128038 4 C dxy 119 -2.103943 4 C dxx
109 2.092480 4 C s 123 -1.695297 4 C dyz
126 -1.576304 5 H s 39 1.471100 2 C s
Vector 154 Occ=0.000000D+00 E= 3.943194D+00
MO Center= -5.9D-01, -1.1D+00, -4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.668567 2 C s 39 1.165894 2 C s
14 -1.157191 1 C s 136 1.071875 6 H s
102 -0.863846 4 C px 25 -0.855888 1 C dxy
119 -0.784640 4 C dxx 176 -0.752426 10 H s
105 -0.710486 4 C s 8 0.614714 1 C py
Vector 155 Occ=0.000000D+00 E= 3.974175D+00
MO Center= -5.8D-01, -7.1D-01, -6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.762187 1 C s 11 -1.477245 1 C px
109 -1.462477 4 C s 105 1.219718 4 C s
40 -1.060986 2 C px 157 -1.055798 8 H s
57 1.023213 2 C dyz 136 -0.946313 6 H s
7 -0.920940 1 C px 146 -0.921567 7 H s
Vector 156 Occ=0.000000D+00 E= 4.007707D+00
MO Center= 7.2D-01, -1.7D+00, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.002258 2 C s 39 1.405520 2 C s
141 0.878768 6 H pz 64 -0.853900 3 Cl s
144 -0.765206 6 H pz 10 -0.701541 1 C s
80 -0.632790 3 Cl s 121 0.617647 4 C dxz
127 -0.604309 5 H s 108 0.588439 4 C pz
Vector 157 Occ=0.000000D+00 E= 4.020778D+00
MO Center= 2.6D-01, -1.7D+00, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.687715 2 C s 80 -1.397591 3 Cl s
14 -1.048570 1 C s 109 -1.051450 4 C s
39 -0.874923 2 C s 46 0.831253 2 C pz
121 -0.814388 4 C dxz 120 -0.683090 4 C dxy
44 -0.662016 2 C px 131 0.634534 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.045522D+00
MO Center= -8.5D-01, -6.3D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.306541 1 C s 42 -1.304765 2 C pz
43 -1.141972 2 C s 176 -1.125703 10 H s
105 1.029085 4 C s 136 -1.031701 6 H s
46 -0.947901 2 C pz 39 -0.907052 2 C s
64 0.874022 3 Cl s 177 -0.843943 10 H s
Vector 159 Occ=0.000000D+00 E= 4.059532D+00
MO Center= -9.4D-01, -4.9D-01, -5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.968825 1 C s 43 -1.728172 2 C s
11 -1.162304 1 C px 39 -1.134677 2 C s
105 0.891004 4 C s 147 -0.879399 7 H s
106 -0.830150 4 C px 44 0.808720 2 C px
146 -0.804879 7 H s 6 0.789450 1 C s
Vector 160 Occ=0.000000D+00 E= 4.097051D+00
MO Center= -3.9D-01, -6.8D-02, -9.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.192083 2 C s 39 -1.624170 2 C s
41 1.579291 2 C py 105 1.356015 4 C s
14 -1.266061 1 C s 40 1.083153 2 C px
136 -1.056552 6 H s 64 -0.849155 3 Cl s
166 0.838590 9 H s 119 0.832740 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117626D+00
MO Center= -5.1D-01, -7.3D-01, -7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.849338 2 C s 105 -1.777679 4 C s
107 -1.118758 4 C py 13 1.052347 1 C pz
101 0.931746 4 C s 14 0.902196 1 C s
157 -0.895375 8 H s 35 -0.631875 2 C s
151 0.629627 7 H pz 154 -0.626115 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.134456D+00
MO Center= -5.3D-01, -4.4D-02, -8.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.685766 4 C s 41 1.313377 2 C py
42 -1.132738 2 C pz 10 -0.877153 1 C s
182 0.865353 10 H px 40 -0.838258 2 C px
179 -0.838270 10 H px 36 0.687454 2 C px
39 -0.666202 2 C s 46 -0.663550 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.147304D+00
MO Center= -1.2D+00, -3.8D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.317281 2 C s 12 1.028941 1 C py
10 0.932708 1 C s 40 0.895433 2 C px
41 -0.872741 2 C py 14 -0.846607 1 C s
163 -0.800469 8 H py 39 -0.782035 2 C s
160 0.782695 8 H py 28 0.763250 1 C dyz
Vector 164 Occ=0.000000D+00 E= 4.203214D+00
MO Center= -5.0D-01, -1.2D+00, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.957393 2 C s 105 -2.122557 4 C s
10 -1.499476 1 C s 107 -1.409748 4 C py
12 1.084540 1 C py 106 1.056520 4 C px
40 -1.021542 2 C px 35 -0.938955 2 C s
41 -0.939229 2 C py 129 0.631179 5 H px
Vector 165 Occ=0.000000D+00 E= 4.287764D+00
MO Center= -4.3D-01, -9.3D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.619479 2 C s 105 -2.920658 4 C s
43 2.111259 2 C s 10 -1.935670 1 C s
126 1.629129 5 H s 11 -1.422970 1 C px
121 1.324784 4 C dxz 103 1.255502 4 C py
136 1.237354 6 H s 37 0.951499 2 C py
Vector 166 Occ=0.000000D+00 E= 4.308541D+00
MO Center= -1.2D+00, -6.0D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875748 2 C s 10 2.119009 1 C s
64 -2.005459 3 Cl s 14 1.991097 1 C s
109 -1.942076 4 C s 136 1.865873 6 H s
119 -1.446439 4 C dxx 39 1.320802 2 C s
156 -1.252051 8 H s 146 -1.223281 7 H s
Vector 167 Occ=0.000000D+00 E= 4.562281D+00
MO Center= -2.5D-01, -7.0D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.827047 2 C s 64 3.549117 3 Cl s
80 -3.440333 3 Cl s 14 2.921274 1 C s
63 2.083852 3 Cl s 93 -1.426294 3 Cl dyy
95 -1.395082 3 Cl dzz 90 -1.350487 3 Cl dxx
62 -1.153716 3 Cl s 105 1.117571 4 C s
Vector 168 Occ=0.000000D+00 E= 4.605349D+00
MO Center= 4.3D-01, 7.1D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.776344 3 Cl s 63 6.602466 3 Cl s
90 -4.175806 3 Cl dxx 93 -4.118238 3 Cl dyy
95 -4.104156 3 Cl dzz 43 -3.798622 2 C s
109 3.608163 4 C s 62 -3.563692 3 Cl s
84 -3.095647 3 Cl dxx 87 -3.105854 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837796D+00
MO Center= -2.2D-01, -8.4D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.995628 2 C s 36 -1.563373 2 C px
7 -1.386448 1 C px 80 -1.150623 3 Cl s
40 -1.124445 2 C px 64 1.064162 3 Cl s
103 0.975807 4 C py 24 -0.935523 1 C dxx
6 -0.914745 1 C s 39 -0.878403 2 C s
Vector 170 Occ=0.000000D+00 E= 4.962930D+00
MO Center= 3.9D-02, -7.2D-01, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.010419 2 C s 14 -2.032177 1 C s
103 -1.226563 4 C py 109 -1.228973 4 C s
37 -1.179246 2 C py 56 1.028150 2 C dyy
101 -1.028409 4 C s 38 0.985130 2 C pz
177 -0.978470 10 H s 119 -0.944267 4 C dxx
Vector 171 Occ=0.000000D+00 E= 4.994817D+00
MO Center= -2.0D-02, -1.2D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.032002 4 C px 110 -0.984131 4 C px
137 0.961994 6 H s 9 0.850895 1 C pz
139 0.833525 6 H px 156 -0.757216 8 H s
127 -0.696292 5 H s 46 -0.622056 2 C pz
138 0.591458 6 H s 113 0.579691 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.034924D+00
MO Center= -1.3D+00, -6.5D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.257704 9 H s 109 -1.139192 4 C s
8 1.124968 1 C py 22 -1.087507 1 C dyz
126 -1.045705 5 H s 64 -0.952352 3 Cl s
9 0.926089 1 C pz 176 0.762316 10 H s
55 0.737664 2 C dxz 19 -0.729649 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.052633D+00
MO Center= -1.2D+00, -3.9D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.689655 2 C s 109 -2.189492 4 C s
146 -1.155568 7 H s 8 1.098978 1 C py
54 0.998914 2 C dxy 9 -0.993316 1 C pz
14 -0.905133 1 C s 156 0.799079 8 H s
55 -0.777475 2 C dxz 39 -0.743130 2 C s
Vector 174 Occ=0.000000D+00 E= 8.713103D+00
MO Center= 2.8D-01, -9.7D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.059858 2 C s 101 5.349783 4 C s
43 -4.379468 2 C s 35 3.914149 2 C s
105 3.466640 4 C s 116 -2.355921 4 C dyy
113 -2.343073 4 C dxx 118 -2.335555 4 C dzz
14 2.276588 1 C s 50 -2.275047 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.794331D+00
MO Center= -1.1D+00, -4.7D-01, -4.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.895647 1 C s 6 5.732847 1 C s
39 3.794447 2 C s 105 -3.403809 4 C s
18 -2.741851 1 C dxx 21 -2.735468 1 C dyy
23 -2.744071 1 C dzz 35 2.358282 2 C s
27 -2.214092 1 C dyy 24 -2.157698 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840110D+00
MO Center= -2.7D-01, -7.5D-01, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452223 2 C s 10 -5.109920 1 C s
105 -4.934925 4 C s 101 -3.717326 4 C s
35 3.435327 2 C s 6 -3.153036 1 C s
52 -1.956373 2 C dzz 50 -1.926720 2 C dyy
58 -1.936352 2 C dzz 47 -1.893851 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441444D+01
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.029417 3 Cl s 63 4.803320 3 Cl s
61 -3.153968 3 Cl s 84 -2.579922 3 Cl dxx
87 -2.582464 3 Cl dyy 89 -2.582137 3 Cl dzz
90 -2.008903 3 Cl dxx 93 -1.996401 3 Cl dyy
95 -1.996231 3 Cl dzz 80 -1.482649 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613753D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.434907 3 Cl py 66 2.413885 3 Cl py
70 -2.404810 3 Cl pz 67 -2.384280 3 Cl pz
72 -1.732910 3 Cl py 73 1.714243 3 Cl pz
43 -1.607391 2 C s 109 1.122357 4 C s
75 0.947016 3 Cl py 76 -0.939280 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.616294D+01
MO Center= 5.1D-01, 9.5D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.201918 3 Cl px 65 3.175089 3 Cl px
71 -2.283659 3 Cl px 74 1.252294 3 Cl px
70 -1.198247 3 Cl pz 67 -1.188343 3 Cl pz
73 0.856852 3 Cl pz 39 0.689155 2 C s
77 -0.583651 3 Cl px 43 -0.544632 2 C s
Vector 180 Occ=0.000000D+00 E= 2.724614D+01
MO Center= 5.0D-01, 9.2D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.471806 3 Cl py 69 2.467914 3 Cl py
67 2.246474 3 Cl pz 70 2.242640 3 Cl pz
39 2.037985 2 C s 72 -1.919750 3 Cl py
73 -1.748231 3 Cl pz 75 1.393007 3 Cl py
43 -1.365296 2 C s 76 1.278734 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463626D+01
MO Center= 4.3D-01, -1.3D+00, -2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.007280 4 C s 101 5.608194 4 C s
39 5.523897 2 C s 97 -3.985269 4 C s
43 -3.791823 2 C s 14 2.564341 1 C s
116 -2.422820 4 C dyy 118 -2.414259 4 C dzz
113 -2.385343 4 C dxx 96 2.263621 4 C s
Vector 182 Occ=0.000000D+00 E= 3.498046D+01
MO Center= -1.2D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.189910 1 C s 6 5.367871 1 C s
39 4.484998 2 C s 2 -4.030925 1 C s
105 -3.146310 4 C s 18 -2.467139 1 C dxx
24 -2.469667 1 C dxx 21 -2.433495 1 C dyy
23 -2.444502 1 C dzz 27 -2.378911 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535322D+01
MO Center= -2.6D-01, -4.8D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.977733 2 C s 10 -5.890326 1 C s
105 -4.751948 4 C s 35 3.835650 2 C s
31 -3.717791 2 C s 43 -3.310998 2 C s
58 -2.877238 2 C dzz 53 -2.730030 2 C dxx
56 -2.742360 2 C dyy 109 2.589894 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214170D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764373 3 Cl s
59 -1.555374 3 Cl s 64 1.155431 3 Cl s
63 1.090885 3 Cl s 62 0.778578 3 Cl s
84 -0.619350 3 Cl dxx 87 -0.619839 3 Cl dyy
89 -0.619774 3 Cl dzz 90 -0.456075 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.971 0.971 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.981 0.983 0.959 0.991 0.945 0.985 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.904 0.984 0.990 0.985 0.972 0.985 0.958 0.923 0.981 0.904
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 36 39 41
overlap 0.871 0.894 0.922 0.695 0.619 0.714 0.860 0.619 0.684 0.622
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.657 0.924 0.873 0.876 0.992 0.971 0.987 0.991 0.983 0.969
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.977 0.992 0.967 0.970 0.996 0.971 0.960 0.992 0.991 0.991
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 70
overlap 0.987 0.916 0.914 0.916 0.990 0.846 0.851 0.791 0.765 0.856
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 75 74 76 77 78 79 80
overlap 0.840 0.928 0.975 0.929 0.935 0.969 0.984 0.998 0.998 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 0.990 0.995 0.989 0.992 0.976 0.990 0.986 0.980 0.990 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 0.993 0.999 0.990 0.992 0.992 0.991 0.996 0.991 0.962 0.963
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 0.998 0.997 0.993 0.996 0.881 0.893 0.932 0.935 0.903
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.890 0.972 0.988 0.990 0.990 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.985 0.979 0.977 0.904 0.880 0.978
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.967 0.997 0.994 0.984 0.971 0.964 0.971 0.887 0.895 0.912
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.786 0.875 0.923 0.906 0.907 0.894 0.890 0.911 0.982 0.983
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.984 0.998 0.996 0.983 0.769 0.982 0.742 0.969 0.994 0.957
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 171
overlap 0.937 0.998 0.980 0.972 0.928 0.937 0.971 0.981 0.976 0.683
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.730 0.911 0.934 0.955 0.932 0.937 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7564 (Exact = 0.7500)
center of mass
--------------
x = 0.03346940 y = 0.05155452 z = 0.20785231
moments of inertia (a.u.)
------------------
372.499021134888 -39.451426584065 -88.019781749572
-39.451426584065 308.362776871429 -111.113160610128
-88.019781749572 -111.113160610128 463.217929253817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.306353 0.728786 1.701281 -2.736421
1 0 1 0 -0.591886 2.698808 0.135479 -3.426173
1 0 0 1 -0.530513 -2.420233 -2.721620 4.611339
2 2 0 0 -23.777404 -74.754963 -73.094763 124.072322
2 1 1 0 -0.548656 -7.656723 -9.984423 17.092489
2 1 0 1 -0.340137 -23.921339 -23.855684 47.436886
2 0 2 0 -24.818959 -91.727104 -81.264779 148.172925
2 0 1 1 -0.989826 -28.888086 -26.447611 54.345871
2 0 0 2 -24.638893 -45.326161 -43.078359 63.765628
Line search:
step= 1.00 grad=-2.8D-04 hess= 1.0D-04 energy= -578.048298 mode=downhill
new step= 1.34 predicted energy= -578.048310
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55708007 -0.30229883 -0.54546261
2 C 6.0000 -0.04515862 -0.29347670 -0.52016200
3 Cl 17.0000 0.50643876 0.94621364 0.75060666
4 C 6.0000 0.55156156 -1.58292995 -0.15789232
5 H 1.0000 0.02004773 -2.24532983 0.51045230
6 H 1.0000 1.60438506 -1.76336602 -0.31265290
7 H 1.0000 -1.95883938 0.67239316 -0.81386809
8 H 1.0000 -1.94097092 -0.58157354 0.43665883
9 H 1.0000 -1.89627610 -1.03754998 -1.27818419
10 H 1.0000 0.37783783 0.10813878 -1.43813129
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.3389417457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.8127051435 -3.4655466367 4.7686976854
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3586.0
Time prior to 1st pass: 3586.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0482188321 -7.34D+02 1.08D-04 1.06D-04 3608.5
7.48D-05 7.11D-05
d= 0,ls=0.0,diis 2 -578.0482968244 -7.80D-05 2.37D-05 3.27D-06 3630.9
2.03D-05 5.86D-06
d= 0,ls=0.0,diis 3 -578.0483058453 -9.02D-06 1.48D-05 4.14D-07 3653.3
1.28D-05 1.23D-06
d= 0,ls=0.0,diis 4 -578.0483078443 -2.00D-06 6.98D-06 2.45D-07 3675.8
7.60D-06 3.25D-07
d= 0,ls=0.0,diis 5 -578.0483081663 -3.22D-07 1.84D-06 1.41D-08 3698.2
2.09D-06 2.46D-08
Total DFT energy = -578.048308166299
One electron energy = -1103.135099743710
Coulomb energy = 415.412421893019
Exchange-Corr. energy = -46.664572061288
Nuclear repulsion energy = 156.338941745681
Numeric. integr. density = 40.999991598468
Total iterative time = 112.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026538D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061593D+01
MO Center= -4.5D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453161 2 C s
39 0.072756 2 C s 43 -0.027210 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056910D+01
MO Center= 5.5D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566439 4 C s 97 0.453593 4 C s
105 0.048987 4 C s 101 0.031364 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054776D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453574 1 C s
10 0.053089 1 C s 6 0.030757 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795512D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498403 3 Cl s
60 -0.327517 3 Cl s 59 -0.121973 3 Cl s
64 0.025045 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521693D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.920123 3 Cl py 67 0.784107 3 Cl pz
65 0.268570 3 Cl px 69 0.249452 3 Cl py
70 0.212577 3 Cl pz 68 0.072816 3 Cl px
72 0.033966 3 Cl py 73 0.029235 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514252D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.765485 3 Cl py 65 0.726821 3 Cl px
67 0.648834 3 Cl pz 69 -0.207415 3 Cl py
68 0.196941 3 Cl px 70 0.175809 3 Cl pz
72 -0.027419 3 Cl py 71 0.026276 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.513855D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.966785 3 Cl px 67 -0.706039 3 Cl pz
66 0.319500 3 Cl py 68 0.261956 3 Cl px
70 -0.191302 3 Cl pz 69 0.086573 3 Cl py
71 0.034843 3 Cl px 73 -0.025474 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.662815D-01
MO Center= 9.0D-02, 6.1D-02, 2.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.425456 3 Cl s 35 0.311774 2 C s
62 -0.248609 3 Cl s 101 0.167592 4 C s
6 0.148824 1 C s 64 0.137189 3 Cl s
61 -0.129320 3 Cl s 31 -0.108954 2 C s
105 0.090445 4 C s 80 0.088971 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581394D-01
MO Center= -1.5D-02, 5.2D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.498420 3 Cl s 62 -0.290479 3 Cl s
6 -0.219653 1 C s 101 -0.202997 4 C s
64 0.194532 3 Cl s 35 -0.166282 2 C s
61 -0.151399 3 Cl s 105 -0.098458 4 C s
109 -0.096416 4 C s 43 0.090790 2 C s
Vector 11 Occ=1.000000D+00 E=-7.959056D-01
MO Center= -5.0D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.343236 4 C s 6 0.331569 1 C s
105 -0.166685 4 C s 10 0.129539 1 C s
97 0.119566 4 C s 2 -0.117594 1 C s
36 -0.097988 2 C px 96 0.077234 4 C s
1 -0.076801 1 C s 135 -0.069490 6 H s
Vector 12 Occ=1.000000D+00 E=-6.743889D-01
MO Center= -8.1D-02, -6.0D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.337128 2 C s 101 -0.205863 4 C s
6 -0.158863 1 C s 63 -0.157504 3 Cl s
176 0.117207 10 H s 105 -0.111037 4 C s
175 0.111530 10 H s 31 -0.102627 2 C s
64 -0.096904 3 Cl s 103 0.096046 4 C py
Vector 13 Occ=1.000000D+00 E=-5.637484D-01
MO Center= -2.2D-02, -7.4D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.184435 4 C px 43 0.181189 2 C s
136 0.153732 6 H s 38 -0.147239 2 C pz
98 0.128060 4 C px 135 0.113168 6 H s
42 -0.108931 2 C pz 146 0.100402 7 H s
9 -0.099793 1 C pz 176 0.097918 10 H s
Vector 14 Occ=1.000000D+00 E=-5.238971D-01
MO Center= -6.4D-01, -2.3D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171166 1 C py 64 -0.156410 3 Cl s
166 -0.153714 9 H s 37 0.146367 2 C py
76 -0.139917 3 Cl pz 75 -0.132598 3 Cl py
9 0.122202 1 C pz 4 0.116913 1 C py
74 -0.117244 3 Cl px 165 -0.115356 9 H s
Vector 15 Occ=1.000000D+00 E=-5.114470D-01
MO Center= -2.3D-01, -9.6D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.194767 4 C py 126 -0.168844 5 H s
36 0.145357 2 C px 99 0.132143 4 C py
156 0.128334 8 H s 125 -0.125257 5 H s
7 -0.123180 1 C px 75 -0.114315 3 Cl py
107 0.103757 4 C py 38 0.100564 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.549809D-01
MO Center= -3.2D-01, -5.1D-01, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.176019 2 C px 7 0.165902 1 C px
75 0.157227 3 Cl py 40 -0.136789 2 C px
102 0.137072 4 C px 9 0.123619 1 C pz
76 0.120256 3 Cl pz 136 0.120796 6 H s
32 -0.113114 2 C px 104 -0.113451 4 C pz
Vector 17 Occ=1.000000D+00 E=-4.471953D-01
MO Center= -8.5D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.167036 1 C py 43 -0.163149 2 C s
156 -0.159835 8 H s 76 0.157126 3 Cl pz
146 0.139379 7 H s 12 0.138372 1 C py
37 -0.134785 2 C py 9 -0.132507 1 C pz
103 0.119082 4 C py 155 -0.118811 8 H s
Vector 18 Occ=1.000000D+00 E=-4.373463D-01
MO Center= -5.8D-01, -2.7D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.205814 3 Cl py 166 -0.151144 9 H s
8 0.137568 1 C py 9 0.136321 1 C pz
66 -0.132149 3 Cl py 102 -0.132717 4 C px
76 0.122188 3 Cl pz 38 -0.114753 2 C pz
13 0.108811 1 C pz 165 -0.108511 9 H s
Vector 19 Occ=1.000000D+00 E=-3.662934D-01
MO Center= 4.0D-01, 6.5D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.321504 3 Cl px 76 0.295858 3 Cl pz
75 -0.284192 3 Cl py 77 0.217053 3 Cl px
78 -0.206580 3 Cl py 65 -0.197723 3 Cl px
79 0.192240 3 Cl pz 67 -0.182554 3 Cl pz
66 0.174774 3 Cl py 71 0.150108 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.588632D-01
MO Center= 3.7D-01, 7.7D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.411375 3 Cl px 76 -0.301318 3 Cl pz
77 0.283847 3 Cl px 65 -0.252988 3 Cl px
79 -0.212768 3 Cl pz 71 0.192954 3 Cl px
67 0.184499 3 Cl pz 75 0.152513 3 Cl py
73 -0.140496 3 Cl pz 176 -0.134899 10 H s
Vector 21 Occ=1.000000D+00 E=-2.861414D-01
MO Center= 4.9D-01, -1.1D+00, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.342326 4 C pz 104 0.311035 4 C pz
75 0.274467 3 Cl py 43 0.227646 2 C s
100 0.203387 4 C pz 107 0.203058 4 C py
80 -0.198436 3 Cl s 78 0.195478 3 Cl py
103 0.185383 4 C py 66 -0.162580 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.029330D-03
MO Center= -6.0D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.296283 1 C s 109 3.230814 4 C s
43 -2.239434 2 C s 178 -1.665503 10 H s
168 -1.540067 9 H s 128 -1.224121 5 H s
138 -1.074955 6 H s 44 1.069014 2 C px
46 -0.895674 2 C pz 148 -0.874999 7 H s
Vector 23 Occ=0.000000D+00 E= 1.339432D-02
MO Center= -4.5D-01, -1.1D+00, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.027573 2 C s 14 -4.057104 1 C s
178 -3.417273 10 H s 128 2.234135 5 H s
109 -1.549540 4 C s 158 1.362299 8 H s
45 0.753988 2 C py 46 -0.754219 2 C pz
168 0.754471 9 H s 138 -0.671506 6 H s
Vector 24 Occ=0.000000D+00 E= 1.561013D-02
MO Center= 1.8D-01, -1.2D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.221249 1 C s 138 3.063469 6 H s
109 -2.987166 4 C s 148 -2.033856 7 H s
128 1.298345 5 H s 110 -1.098298 4 C px
168 -0.876116 9 H s 158 -0.847556 8 H s
43 -0.830366 2 C s 16 0.619865 1 C py
Vector 25 Occ=0.000000D+00 E= 3.109035D-02
MO Center= -2.1D+00, -8.7D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.468260 9 H s 158 -2.492909 8 H s
148 -2.299250 7 H s 43 2.270968 2 C s
16 1.163334 1 C py 14 -1.111277 1 C s
17 1.092426 1 C pz 80 -0.787444 3 Cl s
44 -0.638112 2 C px 138 -0.628968 6 H s
Vector 26 Occ=0.000000D+00 E= 3.905521D-02
MO Center= -2.2D-02, -8.4D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.874133 2 C s 14 -4.758486 1 C s
138 4.473130 6 H s 128 -3.797443 5 H s
178 -3.577428 10 H s 109 -3.388482 4 C s
110 -2.073037 4 C px 80 -1.916854 3 Cl s
148 1.907810 7 H s 111 -1.472028 4 C py
Vector 27 Occ=0.000000D+00 E= 4.846832D-02
MO Center= -5.8D-01, 7.2D-02, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.551614 4 C s 43 7.429588 2 C s
148 3.993909 7 H s 158 -3.771171 8 H s
128 2.809889 5 H s 80 2.561028 3 Cl s
14 -2.511609 1 C s 45 -2.295692 2 C py
110 2.249232 4 C px 16 -1.556292 1 C py
Vector 28 Occ=0.000000D+00 E= 4.859909D-02
MO Center= -1.0D-01, 3.2D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.925525 3 Cl s 128 -3.420824 5 H s
138 3.283184 6 H s 14 -2.806395 1 C s
46 -2.775480 2 C pz 158 2.589306 8 H s
43 -2.423841 2 C s 148 -2.194991 7 H s
110 -2.125710 4 C px 178 -1.670833 10 H s
Vector 29 Occ=0.000000D+00 E= 7.389429D-02
MO Center= 2.1D-01, -4.4D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.443567 2 C s 109 -10.209122 4 C s
14 -8.704321 1 C s 178 3.806172 10 H s
168 -3.740591 9 H s 46 3.361406 2 C pz
15 -3.334371 1 C px 45 -3.057310 2 C py
111 -2.681635 4 C py 44 -2.547427 2 C px
Vector 30 Occ=0.000000D+00 E= 8.641475D-02
MO Center= -5.1D-01, -4.2D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.898045 4 C s 43 -5.992452 2 C s
45 4.747573 2 C py 111 2.834711 4 C py
158 -2.719349 8 H s 80 -2.344499 3 Cl s
14 2.301326 1 C s 16 -2.247145 1 C py
128 1.291589 5 H s 148 1.219557 7 H s
Vector 31 Occ=0.000000D+00 E= 9.025713D-02
MO Center= -6.2D-01, -4.7D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.596986 2 C s 14 -11.887293 1 C s
44 -5.165950 2 C px 109 -5.126299 4 C s
15 -4.717744 1 C px 80 -2.343918 3 Cl s
178 2.216802 10 H s 46 1.749912 2 C pz
148 -1.753154 7 H s 110 1.720283 4 C px
Vector 32 Occ=0.000000D+00 E= 1.053403D-01
MO Center= -1.4D-01, 2.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.607017 2 C s 109 -11.545119 4 C s
14 -6.547894 1 C s 45 -4.806306 2 C py
111 -3.862562 4 C py 168 3.325506 9 H s
15 -2.715110 1 C px 17 2.399565 1 C pz
158 -2.208520 8 H s 138 -2.178459 6 H s
Vector 33 Occ=0.000000D+00 E= 1.110219D-01
MO Center= 1.6D-01, -2.8D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.878140 2 C s 14 -4.115330 1 C s
128 -3.387989 5 H s 44 -2.738973 2 C px
158 2.476748 8 H s 45 2.120244 2 C py
111 -2.052394 4 C py 80 -1.970669 3 Cl s
109 1.827931 4 C s 16 -1.303081 1 C py
Vector 34 Occ=0.000000D+00 E= 1.253458D-01
MO Center= -4.0D-01, -3.3D-02, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.698634 4 C s 43 -12.761102 2 C s
14 -11.061556 1 C s 46 -8.108609 2 C pz
44 -7.702399 2 C px 45 6.526080 2 C py
80 5.825166 3 Cl s 158 -5.026193 8 H s
111 4.973713 4 C py 17 4.722039 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.290437D-01
MO Center= 7.0D-01, -8.7D-03, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.647651 2 C s 109 -7.163370 4 C s
14 7.057366 1 C s 44 6.797406 2 C px
80 -3.804129 3 Cl s 111 -2.639877 4 C py
112 2.331234 4 C pz 81 -2.186791 3 Cl px
128 -1.826423 5 H s 178 -1.638987 10 H s
Vector 36 Occ=0.000000D+00 E= 1.299435D-01
MO Center= -4.6D-01, -5.8D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.049233 1 C s 44 8.925807 2 C px
43 -7.751696 2 C s 111 -4.715041 4 C py
15 4.285793 1 C px 128 -4.199399 5 H s
109 -4.096072 4 C s 46 -3.264519 2 C pz
112 2.854806 4 C pz 178 -2.632109 10 H s
Vector 37 Occ=0.000000D+00 E= 1.325096D-01
MO Center= 1.7D-01, -2.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.221881 2 C s 80 -10.539899 3 Cl s
14 -8.757790 1 C s 46 6.041007 2 C pz
45 4.548028 2 C py 109 -3.882381 4 C s
15 -3.821069 1 C px 83 3.339950 3 Cl pz
17 -2.545454 1 C pz 112 -2.463501 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364757D-01
MO Center= -3.6D-01, -1.4D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.655175 2 C px 109 -4.599188 4 C s
168 4.091967 9 H s 111 -3.604823 4 C py
128 -3.622396 5 H s 15 2.884003 1 C px
110 -2.256001 4 C px 105 2.072419 4 C s
138 1.944960 6 H s 158 1.944427 8 H s
Vector 39 Occ=0.000000D+00 E= 1.493916D-01
MO Center= -3.3D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.700139 1 C s 43 -11.563205 2 C s
178 5.806859 10 H s 110 -3.612909 4 C px
138 3.313538 6 H s 46 3.096623 2 C pz
158 -2.898884 8 H s 128 -2.759294 5 H s
148 -2.487399 7 H s 44 1.760163 2 C px
Vector 40 Occ=0.000000D+00 E= 1.501073D-01
MO Center= -1.5D-01, -6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -6.192550 7 H s 138 6.128315 6 H s
109 6.028346 4 C s 110 -5.886042 4 C px
43 -5.221071 2 C s 16 4.970655 1 C py
111 4.207495 4 C py 14 -3.986531 1 C s
15 -3.763236 1 C px 46 -3.403091 2 C pz
Vector 41 Occ=0.000000D+00 E= 1.615379D-01
MO Center= 5.4D-01, -8.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.284077 4 C s 14 -11.614484 1 C s
44 -7.324092 2 C px 43 -6.002944 2 C s
178 5.064348 10 H s 46 5.025859 2 C pz
138 -4.618413 6 H s 111 3.533020 4 C py
15 -3.513154 1 C px 148 -3.192340 7 H s
Vector 42 Occ=0.000000D+00 E= 1.699847D-01
MO Center= -4.6D-01, -1.0D+00, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.834824 2 C s 14 -24.391313 1 C s
138 8.004647 6 H s 128 -7.329306 5 H s
110 -7.073153 4 C px 15 -5.578900 1 C px
109 -4.834299 4 C s 112 4.062112 4 C pz
178 -3.835217 10 H s 158 2.923541 8 H s
Vector 43 Occ=0.000000D+00 E= 1.838930D-01
MO Center= -1.0D+00, -8.7D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.436137 2 C s 109 -26.019525 4 C s
110 7.423666 4 C px 14 -6.964936 1 C s
148 6.593426 7 H s 45 -6.517506 2 C py
46 5.179576 2 C pz 16 -4.952673 1 C py
128 4.739942 5 H s 111 -4.499070 4 C py
Vector 44 Occ=0.000000D+00 E= 1.867799D-01
MO Center= -9.5D-01, -7.2D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.887102 2 C s 14 -19.997024 1 C s
109 -17.333080 4 C s 80 -11.041861 3 Cl s
44 -6.896377 2 C px 168 6.187951 9 H s
46 5.425112 2 C pz 158 -5.182901 8 H s
110 4.431168 4 C px 17 4.263939 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.155177D-01
MO Center= -7.5D-01, -4.4D-01, -3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.030938 4 C s 43 -8.439067 2 C s
45 6.186613 2 C py 178 -4.268542 10 H s
46 -3.955757 2 C pz 14 3.420223 1 C s
111 3.284618 4 C py 147 -2.501734 7 H s
177 -2.166822 10 H s 158 -1.935438 8 H s
Vector 46 Occ=0.000000D+00 E= 2.296495D-01
MO Center= -8.9D-01, -8.3D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.389603 2 C s 14 -16.507944 1 C s
44 -7.693529 2 C px 109 -5.643755 4 C s
80 -5.225964 3 Cl s 15 -4.042436 1 C px
110 3.447935 4 C px 46 2.981043 2 C pz
127 2.843064 5 H s 167 2.437124 9 H s
Vector 47 Occ=0.000000D+00 E= 2.385742D-01
MO Center= -3.9D-01, -2.9D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.491292 4 C s 80 -16.784732 3 Cl s
45 8.611017 2 C py 43 -6.604460 2 C s
14 4.348917 1 C s 110 -3.973418 4 C px
46 3.615193 2 C pz 83 3.463232 3 Cl pz
111 3.449956 4 C py 82 3.390449 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.494842D-01
MO Center= 4.4D-02, -5.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.331712 2 C s 80 -13.669343 3 Cl s
46 6.186408 2 C pz 109 -5.168718 4 C s
14 -5.140426 1 C s 110 4.840086 4 C px
138 -3.995834 6 H s 137 -3.961592 6 H s
82 3.094275 3 Cl py 105 2.630457 4 C s
Vector 49 Occ=0.000000D+00 E= 2.787170D-01
MO Center= 2.8D-01, -8.7D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.314282 2 C s 14 -11.343655 1 C s
109 -8.356073 4 C s 110 -5.045169 4 C px
177 -4.247653 10 H s 44 3.799443 2 C px
80 -3.661704 3 Cl s 138 3.495077 6 H s
137 3.378347 6 H s 112 3.361119 4 C pz
Vector 50 Occ=0.000000D+00 E= 2.990845D-01
MO Center= -1.4D-01, -5.6D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.225298 1 C s 43 -11.196262 2 C s
39 -5.817356 2 C s 109 -5.335418 4 C s
15 5.148029 1 C px 110 4.883174 4 C px
46 4.636637 2 C pz 105 4.386023 4 C s
45 -4.036865 2 C py 138 -3.804400 6 H s
Vector 51 Occ=0.000000D+00 E= 3.005328D-01
MO Center= -7.0D-01, -3.1D-01, -3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.615305 2 C s 14 -15.790701 1 C s
109 -13.009702 4 C s 10 -8.930462 1 C s
39 6.966099 2 C s 178 -4.008992 10 H s
148 3.734836 7 H s 147 3.632230 7 H s
127 2.875780 5 H s 40 -2.810840 2 C px
Vector 52 Occ=0.000000D+00 E= 3.395570D-01
MO Center= -7.5D-01, -4.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.419123 2 C s 109 -24.379023 4 C s
80 -18.840216 3 Cl s 46 8.012271 2 C pz
14 6.775780 1 C s 157 -5.968082 8 H s
177 -5.429993 10 H s 111 -5.334620 4 C py
167 -4.023600 9 H s 110 3.777853 4 C px
Vector 53 Occ=0.000000D+00 E= 4.160558D-01
MO Center= -5.7D-01, -5.0D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.143335 4 C s 10 -5.665934 1 C s
14 -3.319972 1 C s 101 -2.468453 4 C s
167 2.378568 9 H s 6 2.045310 1 C s
44 -2.049682 2 C px 16 1.738475 1 C py
168 1.630120 9 H s 39 -1.539822 2 C s
Vector 54 Occ=0.000000D+00 E= 4.212628D-01
MO Center= 1.6D-01, 3.4D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.813311 2 C s 14 -6.531626 1 C s
109 -5.782717 4 C s 105 -5.344739 4 C s
10 -4.741078 1 C s 80 -4.719939 3 Cl s
39 -2.521441 2 C s 46 2.390276 2 C pz
45 -2.192714 2 C py 44 -2.089675 2 C px
Vector 55 Occ=0.000000D+00 E= 4.402311D-01
MO Center= -5.0D-01, 2.2D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.374510 2 C s 109 -6.971410 4 C s
46 4.966490 2 C pz 105 -3.967554 4 C s
10 -3.715622 1 C s 110 3.496768 4 C px
80 -3.323234 3 Cl s 178 3.319498 10 H s
39 3.196670 2 C s 44 -3.159299 2 C px
Vector 56 Occ=0.000000D+00 E= 4.482382D-01
MO Center= -3.3D-01, -7.7D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.074927 4 C s 10 5.632533 1 C s
14 4.418184 1 C s 80 -3.772162 3 Cl s
147 -3.367564 7 H s 138 -3.268327 6 H s
128 3.178862 5 H s 110 2.927031 4 C px
45 2.713987 2 C py 137 -2.634898 6 H s
Vector 57 Occ=0.000000D+00 E= 4.536743D-01
MO Center= 3.8D-01, -3.2D-02, 5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.280068 4 C s 43 -10.649719 2 C s
39 4.513436 2 C s 105 -4.336425 4 C s
64 -3.095726 3 Cl s 14 2.810828 1 C s
45 2.412960 2 C py 128 -2.317612 5 H s
17 -2.014615 1 C pz 110 -1.994052 4 C px
Vector 58 Occ=0.000000D+00 E= 4.785411D-01
MO Center= -2.0D-01, -2.6D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.274330 4 C s 39 5.965745 2 C s
10 -5.317478 1 C s 43 4.345136 2 C s
64 -2.700614 3 Cl s 17 2.309203 1 C pz
14 2.189046 1 C s 46 -2.139263 2 C pz
109 2.084682 4 C s 128 -2.044417 5 H s
Vector 59 Occ=0.000000D+00 E= 4.918080D-01
MO Center= -2.1D-01, 5.3D-01, -3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.854464 1 C s 109 6.596476 4 C s
43 -4.070856 2 C s 39 -3.742696 2 C s
14 -3.249811 1 C s 80 2.967168 3 Cl s
44 -2.573520 2 C px 6 -1.960437 1 C s
78 -1.625169 3 Cl py 46 -1.486061 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.971606D-01
MO Center= 5.3D-01, 4.9D-01, 6.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.087407 2 C s 109 -3.269113 4 C s
77 2.135744 3 Cl px 138 1.973444 6 H s
80 -1.738402 3 Cl s 148 -1.585479 7 H s
137 1.555963 6 H s 110 -1.401271 4 C px
16 1.375140 1 C py 14 -1.341285 1 C s
Vector 61 Occ=0.000000D+00 E= 5.068871D-01
MO Center= -2.2D-01, -7.7D-03, 3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.755955 2 C s 14 -10.916811 1 C s
39 -9.482986 2 C s 10 8.599319 1 C s
46 7.684322 2 C pz 109 -7.708958 4 C s
80 -6.120654 3 Cl s 44 -4.374557 2 C px
178 4.042009 10 H s 45 -2.766135 2 C py
Vector 62 Occ=0.000000D+00 E= 5.222322D-01
MO Center= 7.1D-03, -3.0D-01, -8.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.770426 2 C s 14 -12.274493 1 C s
80 -5.778622 3 Cl s 105 -4.298077 4 C s
15 -2.539734 1 C px 109 2.538033 4 C s
44 -2.425726 2 C px 177 -2.283130 10 H s
178 -2.173270 10 H s 40 1.838577 2 C px
Vector 63 Occ=0.000000D+00 E= 5.273958D-01
MO Center= 3.3D-01, -4.7D-01, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.760045 2 C s 43 -5.899536 2 C s
109 5.101361 4 C s 14 -4.755231 1 C s
105 -3.752585 4 C s 44 -3.028252 2 C px
111 2.601022 4 C py 45 2.503453 2 C py
35 -2.305698 2 C s 107 -1.876487 4 C py
Vector 64 Occ=0.000000D+00 E= 5.453136D-01
MO Center= 1.7D-01, -1.0D+00, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.634511 4 C s 109 -4.871947 4 C s
138 2.904205 6 H s 43 2.306755 2 C s
101 -2.105862 4 C s 110 -1.888657 4 C px
168 1.618434 9 H s 16 1.603808 1 C py
112 1.534472 4 C pz 46 -1.433147 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.536868D-01
MO Center= -3.1D-01, -3.9D-01, -4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.968664 2 C s 10 -6.860927 1 C s
14 3.814759 1 C s 177 -3.251721 10 H s
35 -3.003216 2 C s 80 -2.146881 3 Cl s
158 -2.074639 8 H s 6 1.982870 1 C s
12 1.866841 1 C py 16 -1.872323 1 C py
Vector 66 Occ=0.000000D+00 E= 5.716347D-01
MO Center= -3.6D-01, -6.9D-01, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.689617 1 C s 10 6.653694 1 C s
80 -6.602011 3 Cl s 105 6.360003 4 C s
64 3.654993 3 Cl s 127 -3.198040 5 H s
167 -2.453363 9 H s 15 2.352235 1 C px
137 -2.157492 6 H s 46 2.034833 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.763259D-01
MO Center= -6.9D-01, -8.2D-01, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.395057 2 C s 39 -8.086503 2 C s
14 -6.474642 1 C s 109 -3.451080 4 C s
80 -3.282507 3 Cl s 105 2.842817 4 C s
167 2.764455 9 H s 110 2.311545 4 C px
10 -2.203767 1 C s 35 2.043922 2 C s
Vector 68 Occ=0.000000D+00 E= 5.857830D-01
MO Center= -2.2D-01, -8.0D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.470450 1 C s 43 4.862404 2 C s
105 -4.152128 4 C s 137 2.505560 6 H s
147 -2.385745 7 H s 128 -2.236079 5 H s
14 -2.210610 1 C s 6 -1.976439 1 C s
168 1.962918 9 H s 11 -1.834742 1 C px
Vector 69 Occ=0.000000D+00 E= 5.948660D-01
MO Center= -7.7D-01, -1.7D-01, -3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.300779 2 C s 14 -5.770365 1 C s
105 -3.670910 4 C s 10 -3.563003 1 C s
147 3.045644 7 H s 12 -2.517093 1 C py
148 -2.504433 7 H s 39 2.384425 2 C s
177 -2.107634 10 H s 15 -2.036681 1 C px
Vector 70 Occ=0.000000D+00 E= 6.118143D-01
MO Center= -1.2D+00, -6.2D-01, -1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.987494 2 C s 14 5.642883 1 C s
80 -4.961342 3 Cl s 157 -3.565905 8 H s
44 3.197644 2 C px 13 3.050414 1 C pz
158 2.995748 8 H s 11 -2.789548 1 C px
15 2.735707 1 C px 35 -2.441621 2 C s
Vector 71 Occ=0.000000D+00 E= 6.150139D-01
MO Center= -4.4D-01, -1.8D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.350320 4 C s 109 3.007526 4 C s
14 2.472342 1 C s 43 -2.184090 2 C s
41 2.056935 2 C py 44 2.019595 2 C px
127 -1.973606 5 H s 110 -1.901489 4 C px
12 1.853803 1 C py 80 -1.846097 3 Cl s
Vector 72 Occ=0.000000D+00 E= 6.188979D-01
MO Center= -1.2D-01, -4.6D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.418016 2 C s 109 -8.466765 4 C s
64 -3.379654 3 Cl s 39 3.265321 2 C s
110 2.695560 4 C px 137 -2.569175 6 H s
167 -2.451136 9 H s 10 -2.165581 1 C s
40 -2.107084 2 C px 11 -2.062336 1 C px
Vector 73 Occ=0.000000D+00 E= 6.321826D-01
MO Center= -6.3D-03, -4.8D-01, -6.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.720571 2 C s 14 -15.257862 1 C s
39 13.408127 2 C s 109 -9.882306 4 C s
10 -8.632634 1 C s 177 -5.809000 10 H s
64 -4.831785 3 Cl s 105 -4.172617 4 C s
35 -2.864347 2 C s 80 -2.625230 3 Cl s
Vector 74 Occ=0.000000D+00 E= 6.610823D-01
MO Center= 3.8D-01, -1.0D+00, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.351887 2 C s 14 -7.179734 1 C s
109 -7.187378 4 C s 80 -4.148930 3 Cl s
110 4.083804 4 C px 44 -3.870134 2 C px
46 3.832264 2 C pz 10 3.697584 1 C s
137 -3.533184 6 H s 106 3.067416 4 C px
Vector 75 Occ=0.000000D+00 E= 6.691146D-01
MO Center= -5.4D-01, -2.6D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.853309 2 C s 109 -11.662655 4 C s
10 9.806893 1 C s 64 -8.026950 3 Cl s
14 5.742063 1 C s 157 -4.722787 8 H s
167 -3.499226 9 H s 45 -2.901587 2 C py
177 -2.902505 10 H s 63 2.853227 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.944940D-01
MO Center= 5.7D-02, -5.4D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.257476 4 C s 80 9.304717 3 Cl s
109 -9.155821 4 C s 39 -8.829459 2 C s
45 -4.696086 2 C py 107 4.534796 4 C py
10 -4.473660 1 C s 41 4.426521 2 C py
43 -3.876453 2 C s 64 -3.364473 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.332832D-01
MO Center= -3.6D-01, -2.4D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.409647 2 C s 109 -12.727440 4 C s
80 -10.745162 3 Cl s 39 -9.243108 2 C s
14 6.298810 1 C s 46 4.830703 2 C pz
105 4.703861 4 C s 64 3.986234 3 Cl s
157 -3.740896 8 H s 35 3.432023 2 C s
Vector 78 Occ=0.000000D+00 E= 7.415337D-01
MO Center= -5.7D-01, -5.6D-01, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.630771 2 C s 39 -16.486374 2 C s
14 -12.482002 1 C s 10 10.274144 1 C s
109 -7.528705 4 C s 35 4.312294 2 C s
40 4.079658 2 C px 105 3.771073 4 C s
11 3.357364 1 C px 15 -2.740645 1 C px
Vector 79 Occ=0.000000D+00 E= 7.928981D-01
MO Center= -1.4D-01, -2.9D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.123884 2 C s 39 10.655816 2 C s
14 8.430844 1 C s 10 -4.486027 1 C s
105 -3.572699 4 C s 35 -2.996989 2 C s
80 2.716969 3 Cl s 64 -2.134298 3 Cl s
11 -1.933962 1 C px 15 1.891034 1 C px
Vector 80 Occ=0.000000D+00 E= 8.098691D-01
MO Center= -2.5D-01, -6.0D-01, -5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.730023 2 C s 39 4.352149 2 C s
14 3.921930 1 C s 109 3.079648 4 C s
105 -2.825548 4 C s 106 -2.527973 4 C px
12 2.087554 1 C py 136 1.920118 6 H s
40 1.657691 2 C px 147 -1.586674 7 H s
Vector 81 Occ=0.000000D+00 E= 8.560571D-01
MO Center= -4.4D-01, -4.0D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.629337 1 C s 14 -4.906956 1 C s
43 4.264033 2 C s 39 -4.208206 2 C s
105 -2.917277 4 C s 6 -1.808649 1 C s
64 1.805818 3 Cl s 11 1.398501 1 C px
110 -1.270590 4 C px 101 1.236773 4 C s
Vector 82 Occ=0.000000D+00 E= 8.728715D-01
MO Center= 1.8D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.790333 3 Cl s 43 6.486510 2 C s
39 -5.861557 2 C s 80 -4.474763 3 Cl s
63 -2.907370 3 Cl s 105 -2.637816 4 C s
10 1.971107 1 C s 90 -1.811291 3 Cl dxx
93 -1.547304 3 Cl dyy 35 1.504476 2 C s
Vector 83 Occ=0.000000D+00 E= 9.084914D-01
MO Center= -4.5D-01, -7.4D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.613236 2 C s 40 -1.631404 2 C px
106 1.547021 4 C px 80 -1.516950 3 Cl s
109 -1.444792 4 C s 136 -1.393711 6 H s
44 1.370178 2 C px 41 1.263555 2 C py
110 -1.119005 4 C px 128 -1.026360 5 H s
Vector 84 Occ=0.000000D+00 E= 9.612536D-01
MO Center= -4.3D-01, -9.4D-01, -5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.076600 2 C s 10 4.854136 1 C s
109 3.963055 4 C s 40 2.310990 2 C px
106 -1.662007 4 C px 39 -1.538140 2 C s
80 1.346287 3 Cl s 136 1.338499 6 H s
11 1.318881 1 C px 64 -1.318994 3 Cl s
Vector 85 Occ=0.000000D+00 E= 9.772424D-01
MO Center= 3.7D-01, -1.2D+00, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.738911 2 C s 109 -4.747345 4 C s
39 -4.303967 2 C s 105 4.110759 4 C s
10 -3.387981 1 C s 64 3.278473 3 Cl s
42 -2.189401 2 C pz 106 -1.846104 4 C px
80 -1.714436 3 Cl s 126 -1.466887 5 H s
Vector 86 Occ=0.000000D+00 E= 1.008261D+00
MO Center= -4.7D-01, -4.3D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.586857 2 C s 42 4.591265 2 C pz
105 -3.783349 4 C s 41 -3.357002 2 C py
40 -3.155768 2 C px 43 -3.109068 2 C s
176 2.631982 10 H s 106 2.520821 4 C px
177 2.019868 10 H s 13 -1.708369 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.044658D+00
MO Center= -3.9D-01, -7.7D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.981745 2 C s 39 -3.574819 2 C s
64 -3.330824 3 Cl s 10 3.172955 1 C s
105 2.908878 4 C s 46 2.140531 2 C pz
14 -1.842162 1 C s 41 1.827049 2 C py
109 -1.786267 4 C s 40 -1.664382 2 C px
Vector 88 Occ=0.000000D+00 E= 1.060725D+00
MO Center= -3.3D-02, -5.9D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.681106 3 Cl s 39 5.321824 2 C s
14 3.339940 1 C s 43 -2.496219 2 C s
35 -1.966140 2 C s 63 1.837429 3 Cl s
109 1.655075 4 C s 41 1.616991 2 C py
177 -1.594250 10 H s 46 -1.471637 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.086028D+00
MO Center= -7.1D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.655899 2 C s 105 -4.573998 4 C s
39 3.988940 2 C s 109 -2.221062 4 C s
12 -1.967709 1 C py 14 -1.909560 1 C s
64 -1.614510 3 Cl s 80 -1.453369 3 Cl s
107 -1.454351 4 C py 101 1.441309 4 C s
Vector 90 Occ=0.000000D+00 E= 1.109730D+00
MO Center= -2.5D-01, -1.0D+00, -7.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.553384 4 C s 64 2.488048 3 Cl s
39 -2.104889 2 C s 41 1.829283 2 C py
105 1.824917 4 C s 14 1.812093 1 C s
40 -1.686042 2 C px 12 -1.570314 1 C py
43 -1.532292 2 C s 146 1.389229 7 H s
Vector 91 Occ=0.000000D+00 E= 1.157982D+00
MO Center= -9.1D-01, -3.9D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.138969 1 C pz 42 -4.080209 2 C pz
10 2.839334 1 C s 39 -1.681877 2 C s
41 -1.665061 2 C py 166 1.610278 9 H s
17 -1.451636 1 C pz 12 1.404053 1 C py
176 -1.409778 10 H s 108 1.390609 4 C pz
Vector 92 Occ=0.000000D+00 E= 1.183885D+00
MO Center= -9.5D-01, -3.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.239247 2 C s 39 7.352337 2 C s
14 -5.685819 1 C s 10 -4.958489 1 C s
64 -4.192812 3 Cl s 105 -4.056501 4 C s
109 -3.424371 4 C s 44 -2.632218 2 C px
27 2.395771 1 C dyy 80 -2.367209 3 Cl s
Vector 93 Occ=0.000000D+00 E= 1.200946D+00
MO Center= -3.1D-01, -7.2D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.234014 2 C s 41 4.622931 2 C py
109 -4.113540 4 C s 101 3.512699 4 C s
105 -3.145605 4 C s 119 2.818491 4 C dxx
12 -2.640242 1 C py 45 -2.566963 2 C py
46 2.308296 2 C pz 122 2.076277 4 C dyy
Vector 94 Occ=0.000000D+00 E= 1.214461D+00
MO Center= -2.7D-01, -8.2D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.774805 2 C s 10 -3.311476 1 C s
64 -3.204624 3 Cl s 14 2.310312 1 C s
42 2.104600 2 C pz 6 1.574899 1 C s
35 -1.502623 2 C s 29 1.479696 1 C dzz
156 -1.439691 8 H s 121 1.327051 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.238611D+00
MO Center= -5.3D-01, -6.9D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.769086 4 C s 43 -3.882392 2 C s
101 -3.527473 4 C s 10 -3.163679 1 C s
46 -2.588512 2 C pz 119 -2.508662 4 C dxx
124 -2.422765 4 C dzz 6 1.790211 1 C s
12 -1.648861 1 C py 109 1.603479 4 C s
Vector 96 Occ=0.000000D+00 E= 1.272646D+00
MO Center= -3.0D-01, -9.0D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.949395 2 C s 105 -10.675711 4 C s
39 9.696702 2 C s 14 -4.676548 1 C s
107 -4.114816 4 C py 10 -3.501688 1 C s
80 -2.727088 3 Cl s 101 2.628110 4 C s
106 2.435713 4 C px 124 2.332039 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282669D+00
MO Center= -6.2D-01, -7.0D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.415740 1 C s 105 -3.789244 4 C s
109 3.451528 4 C s 11 3.423360 1 C px
6 -3.200339 1 C s 29 -2.983040 1 C dzz
40 2.530378 2 C px 27 -2.263877 1 C dyy
43 -2.170173 2 C s 157 -1.793593 8 H s
Vector 98 Occ=0.000000D+00 E= 1.314281D+00
MO Center= -3.8D-02, -8.0D-01, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.212053 2 C px 10 4.029428 1 C s
43 -3.433386 2 C s 109 3.196752 4 C s
105 -2.971944 4 C s 11 2.592956 1 C px
39 2.474674 2 C s 107 -2.188827 4 C py
24 1.713214 1 C dxx 127 -1.683978 5 H s
Vector 99 Occ=0.000000D+00 E= 1.334642D+00
MO Center= -8.9D-01, -5.0D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.432721 4 C s 43 -3.416064 2 C s
64 -2.888908 3 Cl s 41 2.770160 2 C py
80 2.674155 3 Cl s 14 2.519089 1 C s
107 2.449847 4 C py 10 -2.424047 1 C s
40 -2.429657 2 C px 44 2.278703 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341814D+00
MO Center= -6.6D-01, -5.8D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.645290 2 C s 39 -6.426097 2 C s
109 -6.287867 4 C s 105 3.952794 4 C s
14 -3.495762 1 C s 10 -2.696609 1 C s
41 2.621361 2 C py 58 2.485724 2 C dzz
35 2.407794 2 C s 45 -1.987702 2 C py
Vector 101 Occ=0.000000D+00 E= 1.381043D+00
MO Center= -9.1D-01, -3.5D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.620333 1 C s 40 -2.379476 2 C px
39 -2.337912 2 C s 119 2.225559 4 C dxx
136 -2.207091 6 H s 10 -2.079500 1 C s
101 1.805837 4 C s 11 1.793320 1 C px
43 -1.676972 2 C s 107 1.389707 4 C py
Vector 102 Occ=0.000000D+00 E= 1.399256D+00
MO Center= -2.8D-01, -5.0D-01, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.350734 2 C s 10 3.232374 1 C s
6 -2.949471 1 C s 24 -2.629388 1 C dxx
146 2.055857 7 H s 40 -2.017119 2 C px
27 -1.986256 1 C dyy 57 -1.646122 2 C dyz
64 -1.572579 3 Cl s 29 -1.502592 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.426817D+00
MO Center= -6.1D-01, -5.5D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.567441 2 C s 10 -3.107181 1 C s
146 -2.831975 7 H s 80 -2.807049 3 Cl s
101 2.600092 4 C s 119 2.396160 4 C dxx
14 -2.261008 1 C s 27 2.256779 1 C dyy
177 -2.260566 10 H s 39 -2.227334 2 C s
Vector 104 Occ=0.000000D+00 E= 1.452972D+00
MO Center= -1.3D-01, -9.9D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.427472 2 C s 39 -4.194616 2 C s
40 3.497871 2 C px 6 3.339089 1 C s
29 2.986940 1 C dzz 24 2.883510 1 C dxx
14 -2.704611 1 C s 109 -2.644853 4 C s
10 -2.405206 1 C s 56 2.313905 2 C dyy
Vector 105 Occ=0.000000D+00 E= 1.475914D+00
MO Center= -5.0D-01, -1.4D-01, -9.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.498977 2 C s 109 -7.451341 4 C s
39 4.877700 2 C s 14 -3.772357 1 C s
177 -3.719209 10 H s 80 -3.058865 3 Cl s
28 -1.997413 1 C dyz 10 -1.611182 1 C s
111 -1.493885 4 C py 40 -1.383035 2 C px
Vector 106 Occ=0.000000D+00 E= 1.489462D+00
MO Center= 2.0D-01, -1.1D+00, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.685502 2 C s 43 -5.806804 2 C s
10 -2.871274 1 C s 109 2.606722 4 C s
56 -2.532788 2 C dyy 126 2.463807 5 H s
120 -2.238598 4 C dxy 35 -2.216646 2 C s
121 2.172470 4 C dxz 106 2.132196 4 C px
Vector 107 Occ=0.000000D+00 E= 1.500342D+00
MO Center= -1.1D+00, -7.4D-01, -6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.793774 4 C s 109 -5.590989 4 C s
43 4.846513 2 C s 166 -3.523543 9 H s
39 -3.382272 2 C s 28 2.855833 1 C dyz
156 2.806948 8 H s 35 2.608733 2 C s
167 -2.536555 9 H s 13 -2.509891 1 C pz
Vector 108 Occ=0.000000D+00 E= 1.510639D+00
MO Center= -2.7D-01, -8.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.010976 1 C s 14 -4.276047 1 C s
6 -4.236301 1 C s 29 -4.009234 1 C dzz
39 -3.744698 2 C s 43 -2.960654 2 C s
27 -2.774231 1 C dyy 24 -2.690168 1 C dxx
156 2.367648 8 H s 109 2.292463 4 C s
Vector 109 Occ=0.000000D+00 E= 1.529615D+00
MO Center= -3.7D-01, -1.1D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.477146 2 C s 10 8.536008 1 C s
39 -6.580088 2 C s 6 -4.429503 1 C s
14 -3.493487 1 C s 29 -3.392748 1 C dzz
35 3.351933 2 C s 105 3.145383 4 C s
80 -3.100792 3 Cl s 58 2.933282 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.581080D+00
MO Center= -2.9D-01, -6.9D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.232683 4 C s 109 -5.181712 4 C s
14 3.657152 1 C s 39 -3.442503 2 C s
124 -2.708610 4 C dzz 10 2.650917 1 C s
57 2.639069 2 C dyz 122 -2.628082 4 C dyy
26 -2.482522 1 C dxz 43 2.402066 2 C s
Vector 111 Occ=0.000000D+00 E= 1.595738D+00
MO Center= -6.5D-01, -4.7D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.201730 2 C s 10 -9.338073 1 C s
43 -9.150569 2 C s 109 6.179705 4 C s
35 -4.460361 2 C s 58 -4.039978 2 C dzz
56 -3.952073 2 C dyy 53 -3.735878 2 C dxx
105 -3.378589 4 C s 157 2.520745 8 H s
Vector 112 Occ=0.000000D+00 E= 1.617382D+00
MO Center= -7.7D-01, -3.3D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.521360 2 C s 105 -5.856932 4 C s
10 4.895111 1 C s 176 -3.376365 10 H s
39 3.285576 2 C s 55 -3.164050 2 C dxz
109 -2.860826 4 C s 26 -2.796265 1 C dxz
177 -2.668849 10 H s 80 -2.614481 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.634985D+00
MO Center= -1.0D+00, -3.1D-01, -4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.867262 2 C s 14 10.008280 1 C s
43 -8.994953 2 C s 35 -5.960248 2 C s
105 -5.408955 4 C s 58 -4.861732 2 C dzz
176 4.466423 10 H s 56 -3.650319 2 C dyy
6 3.530982 1 C s 53 -3.393738 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734412D+00
MO Center= -3.8D-01, -8.0D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324064 3 Cl s 10 5.104226 1 C s
136 -4.968527 6 H s 109 4.467721 4 C s
119 4.275902 4 C dxx 6 -4.064997 1 C s
27 -3.746329 1 C dyy 146 3.136790 7 H s
43 -2.951240 2 C s 39 -2.858098 2 C s
Vector 115 Occ=0.000000D+00 E= 1.758580D+00
MO Center= -1.5D-01, -5.2D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.174991 1 C s 80 -4.588675 3 Cl s
126 -4.218013 5 H s 43 3.920178 2 C s
101 3.395967 4 C s 54 3.324687 2 C dxy
64 3.336480 3 Cl s 6 3.080175 1 C s
53 -2.852657 2 C dxx 123 -2.842238 4 C dyz
Vector 116 Occ=0.000000D+00 E= 1.825015D+00
MO Center= 3.0D-01, 4.4D-01, 4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.879769 3 Cl s 39 -5.751874 2 C s
80 -5.654180 3 Cl s 95 -4.530871 3 Cl dzz
90 -4.505312 3 Cl dxx 93 -4.513048 3 Cl dyy
35 2.964507 2 C s 53 2.654452 2 C dxx
58 2.355961 2 C dzz 136 2.285865 6 H s
Vector 117 Occ=0.000000D+00 E= 2.350843D+00
MO Center= 3.9D-01, 7.9D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.042528 4 C s 14 -1.592697 1 C s
74 -1.576920 3 Cl px 71 1.420048 3 Cl px
75 1.303022 3 Cl py 43 -1.168371 2 C s
72 -1.165868 3 Cl py 77 0.931847 3 Cl px
78 -0.826984 3 Cl py 44 -0.722405 2 C px
Vector 118 Occ=0.000000D+00 E= 2.371358D+00
MO Center= 4.6D-01, 9.2D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.573325 2 C s 39 -2.889063 2 C s
76 1.581784 3 Cl pz 73 -1.419850 3 Cl pz
80 -1.277433 3 Cl s 74 -1.218896 3 Cl px
109 -1.188860 4 C s 10 1.152165 1 C s
14 -1.136631 1 C s 105 1.110748 4 C s
Vector 119 Occ=0.000000D+00 E= 2.453194D+00
MO Center= 4.1D-01, 7.8D-01, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.542137 2 C s 39 2.852823 2 C s
14 -2.777135 1 C s 10 -1.962449 1 C s
105 -1.767234 4 C s 109 -1.358920 4 C s
85 1.147828 3 Cl dxy 6 0.868729 1 C s
46 0.785943 2 C pz 176 -0.741129 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474839D+00
MO Center= 4.5D-01, 8.5D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.475443 2 C s 105 -2.018848 4 C s
109 -1.737977 4 C s 10 1.549031 1 C s
80 -1.158364 3 Cl s 46 0.885982 2 C pz
107 -0.881304 4 C py 14 0.806841 1 C s
40 0.800518 2 C px 88 0.781951 3 Cl dyz
Vector 121 Occ=0.000000D+00 E= 2.484059D+00
MO Center= 4.3D-01, 7.3D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.870112 3 Cl s 75 1.496711 3 Cl py
109 -1.430997 4 C s 39 1.313863 2 C s
42 1.319276 2 C pz 76 1.248807 3 Cl pz
72 -1.119687 3 Cl py 45 -1.077156 2 C py
73 -0.913988 3 Cl pz 86 -0.853525 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.534208D+00
MO Center= 1.2D-01, 5.4D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.714185 2 C s 40 -1.458238 2 C px
10 -1.389561 1 C s 43 1.330984 2 C s
101 1.105915 4 C s 86 1.091516 3 Cl dxz
126 -1.091917 5 H s 109 -1.048659 4 C s
156 1.041672 8 H s 136 -1.018028 6 H s
Vector 123 Occ=0.000000D+00 E= 2.581013D+00
MO Center= 3.8D-01, 6.0D-01, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.984396 2 C s 43 -2.962194 2 C s
14 2.910294 1 C s 109 1.768251 4 C s
41 -1.180438 2 C py 46 1.167118 2 C pz
80 -1.030898 3 Cl s 105 -0.943029 4 C s
126 0.931162 5 H s 177 0.927994 10 H s
Vector 124 Occ=0.000000D+00 E= 2.644968D+00
MO Center= -9.9D-01, -2.4D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.637208 2 C s 176 2.732359 10 H s
39 -2.638659 2 C s 146 -2.580132 7 H s
109 -2.256540 4 C s 156 2.153176 8 H s
13 -1.967167 1 C pz 42 1.696243 2 C pz
166 -1.556361 9 H s 14 -1.444044 1 C s
Vector 125 Occ=0.000000D+00 E= 2.734174D+00
MO Center= 1.5D-01, 3.5D-02, 6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.733704 3 Cl s 43 -3.248698 2 C s
39 -2.708263 2 C s 136 -2.205318 6 H s
14 1.683658 1 C s 166 1.599980 9 H s
42 -1.342405 2 C pz 94 1.320082 3 Cl dyz
90 -1.146641 3 Cl dxx 88 -1.054530 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.747109D+00
MO Center= -1.0D-01, -3.7D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.100166 3 Cl s 109 4.350646 4 C s
43 -3.375914 2 C s 136 2.391352 6 H s
166 -2.397106 9 H s 39 -2.102285 2 C s
126 1.665468 5 H s 63 -1.551322 3 Cl s
41 -1.448997 2 C py 90 -1.428353 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.769679D+00
MO Center= 1.6D-01, -1.4D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.480878 5 H s 14 1.646626 1 C s
128 -1.479215 5 H s 108 -1.388150 4 C pz
166 1.276663 9 H s 125 -1.224936 5 H s
110 -1.218170 4 C px 109 1.158729 4 C s
44 1.130661 2 C px 106 1.104487 4 C px
Vector 128 Occ=0.000000D+00 E= 2.850556D+00
MO Center= -3.2D-01, -5.2D-01, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.662505 7 H s 136 2.440193 6 H s
14 -2.208028 1 C s 10 1.937711 1 C s
43 1.565162 2 C s 12 1.474033 1 C py
101 -1.387604 4 C s 39 -1.212724 2 C s
106 -1.028752 4 C px 119 -0.958644 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.869558D+00
MO Center= 3.3D-01, -1.1D+00, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.149487 6 H s 176 2.076547 10 H s
43 1.963696 2 C s 106 -1.731020 4 C px
10 -1.715171 1 C s 126 -1.676592 5 H s
146 -1.569334 7 H s 110 1.532899 4 C px
12 1.375721 1 C py 166 1.363124 9 H s
Vector 130 Occ=0.000000D+00 E= 2.925625D+00
MO Center= -1.6D-01, -3.0D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.677964 10 H s 42 1.967447 2 C pz
156 -1.859997 8 H s 41 -1.712856 2 C py
35 -1.582963 2 C s 178 -1.492251 10 H s
46 -1.382392 2 C pz 184 1.361716 10 H pz
175 -1.275091 10 H s 105 -1.219276 4 C s
Vector 131 Occ=0.000000D+00 E= 2.976931D+00
MO Center= -6.3D-01, -8.3D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.799006 1 C s 43 -5.588945 2 C s
166 3.138262 9 H s 156 2.710068 8 H s
10 -2.112540 1 C s 136 2.036974 6 H s
101 -1.980234 4 C s 6 -1.870938 1 C s
109 1.847126 4 C s 126 1.807090 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036751D+00
MO Center= -4.1D-01, -7.3D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.594389 1 C s 156 -2.577905 8 H s
126 2.065660 5 H s 105 -1.481416 4 C s
166 -1.071014 9 H s 106 1.044526 4 C px
123 1.007231 4 C dyz 122 -0.910231 4 C dyy
36 0.871789 2 C px 43 0.875919 2 C s
Vector 133 Occ=0.000000D+00 E= 3.141397D+00
MO Center= -4.9D-01, -6.0D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.522472 7 H s 136 1.967134 6 H s
105 -1.745881 4 C s 109 1.464059 4 C s
43 -1.396131 2 C s 10 -1.275881 1 C s
12 -1.243824 1 C py 120 0.816535 4 C dxy
126 0.781293 5 H s 64 0.736019 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.205771D+00
MO Center= -1.0D+00, -5.4D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.716607 2 C s 166 -2.237731 9 H s
176 1.468907 10 H s 28 1.256046 1 C dyz
13 -1.217971 1 C pz 156 1.199663 8 H s
42 1.167782 2 C pz 26 0.979780 1 C dxz
80 -0.943521 3 Cl s 17 0.831757 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.238956D+00
MO Center= -8.0D-01, -5.0D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.838380 2 C s 109 -1.740805 4 C s
14 -1.608645 1 C s 39 -1.596607 2 C s
156 1.591599 8 H s 146 -1.283007 7 H s
176 -1.049291 10 H s 40 0.918246 2 C px
26 0.908724 1 C dxz 58 0.868270 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.267245D+00
MO Center= 2.1D-01, -1.4D+00, -9.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.304900 5 H s 43 1.984250 2 C s
105 -1.721222 4 C s 121 1.300379 4 C dxz
123 1.095800 4 C dyz 120 -1.088469 4 C dxy
115 -0.968897 4 C dxz 156 0.960412 8 H s
166 0.924382 9 H s 117 -0.839966 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.297281D+00
MO Center= 2.3D-01, -1.3D+00, -2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.261968 1 C s 39 -2.140218 2 C s
40 1.661639 2 C px 109 1.631345 4 C s
120 -1.359335 4 C dxy 176 -1.199279 10 H s
166 -1.191780 9 H s 106 -1.174257 4 C px
42 -1.118390 2 C pz 43 -1.020749 2 C s
Vector 138 Occ=0.000000D+00 E= 3.351858D+00
MO Center= 1.7D-01, -9.3D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.198420 2 C s 109 -1.828502 4 C s
42 -1.679178 2 C pz 35 1.655757 2 C s
39 -1.584711 2 C s 64 1.449480 3 Cl s
80 -1.448907 3 Cl s 156 1.396745 8 H s
41 -1.367702 2 C py 10 -1.285702 1 C s
Vector 139 Occ=0.000000D+00 E= 3.403866D+00
MO Center= -1.2D-01, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.080190 4 C s 10 -3.497867 1 C s
109 -1.798687 4 C s 11 -1.303053 1 C px
41 1.309436 2 C py 6 1.278222 1 C s
39 -1.255067 2 C s 137 1.233904 6 H s
120 -1.198408 4 C dxy 29 1.182851 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.419941D+00
MO Center= -6.4D-01, -5.1D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.898600 1 C s 39 -3.163476 2 C s
43 -3.107433 2 C s 11 2.328890 1 C px
126 -2.053599 5 H s 109 1.961099 4 C s
40 1.845052 2 C px 6 -1.649972 1 C s
146 1.556519 7 H s 101 1.442522 4 C s
Vector 141 Occ=0.000000D+00 E= 3.446402D+00
MO Center= -3.1D-03, -6.6D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.039826 2 C s 6 -1.831388 1 C s
156 1.724348 8 H s 35 1.505641 2 C s
146 1.470422 7 H s 105 -1.373725 4 C s
53 1.330451 2 C dxx 27 -1.240813 1 C dyy
57 -1.232000 2 C dyz 109 -1.237232 4 C s
Vector 142 Occ=0.000000D+00 E= 3.503553D+00
MO Center= -5.9D-01, -5.5D-01, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.421136 6 H s 43 2.392222 2 C s
101 2.255320 4 C s 41 2.028833 2 C py
109 -1.787803 4 C s 119 1.662414 4 C dxx
126 -1.482174 5 H s 25 -1.270920 1 C dxy
142 1.113659 6 H px 57 1.057118 2 C dyz
Vector 143 Occ=0.000000D+00 E= 3.522628D+00
MO Center= -5.1D-01, -5.3D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.958978 2 C s 10 -2.921816 1 C s
40 -2.368645 2 C px 105 -2.225956 4 C s
43 -2.036332 2 C s 11 -1.885445 1 C px
42 1.519288 2 C pz 14 1.324417 1 C s
101 1.314871 4 C s 176 1.294920 10 H s
Vector 144 Occ=0.000000D+00 E= 3.533412D+00
MO Center= -9.7D-01, -3.4D-01, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.178731 2 C pz 10 2.077570 1 C s
176 2.053300 10 H s 11 1.701931 1 C px
40 1.432546 2 C px 53 -1.435526 2 C dxx
13 -1.326358 1 C pz 35 -1.303236 2 C s
26 -1.242999 1 C dxz 57 1.153208 2 C dyz
Vector 145 Occ=0.000000D+00 E= 3.561450D+00
MO Center= -7.7D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.442830 4 C s 109 -1.859668 4 C s
40 -1.722636 2 C px 156 -1.677739 8 H s
57 -1.541685 2 C dyz 9 1.522636 1 C pz
41 1.500482 2 C py 107 1.495883 4 C py
10 -1.467610 1 C s 14 1.395679 1 C s
Vector 146 Occ=0.000000D+00 E= 3.583973D+00
MO Center= -3.1D-01, -6.1D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.226437 2 C s 105 -2.626321 4 C s
109 2.606897 4 C s 41 -2.055806 2 C py
43 -1.828316 2 C s 42 1.508504 2 C pz
106 1.448845 4 C px 107 -1.400954 4 C py
45 1.301711 2 C py 102 1.299876 4 C px
Vector 147 Occ=0.000000D+00 E= 3.633143D+00
MO Center= -7.0D-02, -5.4D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.791337 4 C s 43 -2.481293 2 C s
54 2.480066 2 C dxy 39 -2.391793 2 C s
55 -2.160010 2 C dxz 107 1.957377 4 C py
25 1.454974 1 C dxy 103 1.224331 4 C py
80 1.202818 3 Cl s 48 -1.125089 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.658278D+00
MO Center= -4.4D-01, -3.9D-01, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.887153 2 C s 176 -3.231673 10 H s
6 2.993159 1 C s 156 -2.933491 8 H s
166 -2.369665 9 H s 29 2.095468 1 C dzz
35 2.055967 2 C s 14 -2.004578 1 C s
40 1.820264 2 C px 56 1.770258 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688492D+00
MO Center= -1.1D+00, -3.6D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.986674 8 H s 9 2.955547 1 C pz
43 2.876130 2 C s 166 2.837983 9 H s
13 2.375927 1 C pz 28 -2.294452 1 C dyz
57 1.986796 2 C dyz 176 1.786717 10 H s
27 -1.637407 1 C dyy 146 1.576412 7 H s
Vector 150 Occ=0.000000D+00 E= 3.710237D+00
MO Center= -6.2D-01, -4.7D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.445054 2 C s 126 -2.913909 5 H s
146 2.614216 7 H s 8 -2.344947 1 C py
166 -2.287318 9 H s 109 -2.086928 4 C s
101 1.713131 4 C s 25 1.670453 1 C dxy
12 -1.535089 1 C py 55 1.433479 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.730533D+00
MO Center= -4.5D-01, -5.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.643671 2 C s 14 -3.444741 1 C s
109 -3.009402 4 C s 176 -2.704224 10 H s
101 2.512466 4 C s 136 -2.342230 6 H s
58 2.177463 2 C dzz 146 -2.182600 7 H s
119 2.075498 4 C dxx 54 1.850442 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.814282D+00
MO Center= -1.6D+00, -5.1D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.064584 7 H s 54 -0.839153 2 C dxy
136 -0.810592 6 H s 120 -0.771243 4 C dxy
119 0.690914 4 C dxx 14 0.648753 1 C s
151 -0.615225 7 H pz 154 0.554587 7 H pz
27 -0.549969 1 C dyy 170 -0.551848 9 H py
Vector 153 Occ=0.000000D+00 E= 3.840079D+00
MO Center= -2.7D-01, -1.1D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.061083 6 H s 102 -2.693353 4 C px
146 -2.283225 7 H s 120 2.231854 4 C dxy
119 -1.963107 4 C dxx 109 1.942142 4 C s
43 -1.792160 2 C s 123 -1.730372 4 C dyz
39 1.663518 2 C s 126 -1.620815 5 H s
Vector 154 Occ=0.000000D+00 E= 3.929346D+00
MO Center= -4.3D-01, -1.2D+00, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.066273 2 C s 14 -1.022117 1 C s
39 0.816182 2 C s 25 -0.780291 1 C dxy
176 -0.727466 10 H s 136 0.702344 6 H s
109 -0.672183 4 C s 102 -0.635638 4 C px
119 -0.589827 4 C dxx 129 0.560574 5 H px
Vector 155 Occ=0.000000D+00 E= 3.961935D+00
MO Center= 3.3D-01, -1.4D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.662516 1 C s 43 -2.564131 2 C s
105 0.966594 4 C s 15 0.858349 1 C px
44 0.784638 2 C px 11 -0.770819 1 C px
140 0.683535 6 H py 136 -0.656354 6 H s
57 0.652889 2 C dyz 143 -0.627424 6 H py
Vector 156 Occ=0.000000D+00 E= 3.977813D+00
MO Center= 7.9D-01, -1.7D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.225771 2 C s 39 1.689026 2 C s
14 -0.980054 1 C s 141 0.935467 6 H pz
144 -0.818981 6 H pz 10 -0.759203 1 C s
64 -0.712691 3 Cl s 108 0.715911 4 C pz
127 -0.659648 5 H s 121 0.623487 4 C dxz
Vector 157 Occ=0.000000D+00 E= 3.982188D+00
MO Center= -4.8D-01, -1.2D+00, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.967232 2 C s 109 -1.834905 4 C s
80 -1.663270 3 Cl s 46 1.455362 2 C pz
11 -1.284599 1 C px 14 1.215032 1 C s
136 -1.124530 6 H s 110 1.056813 4 C px
105 1.015352 4 C s 157 -0.906528 8 H s
Vector 158 Occ=0.000000D+00 E= 4.041275D+00
MO Center= -1.2D+00, -3.9D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.323699 2 C pz 39 1.219747 2 C s
136 1.203109 6 H s 176 1.104249 10 H s
105 -0.984392 4 C s 64 -0.922594 3 Cl s
35 -0.888992 2 C s 119 -0.869612 4 C dxx
177 0.866597 10 H s 14 -0.828996 1 C s
Vector 159 Occ=0.000000D+00 E= 4.058352D+00
MO Center= -1.0D+00, -4.3D-01, -5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.195181 1 C s 43 -1.682372 2 C s
11 -1.279923 1 C px 39 -1.144931 2 C s
105 0.982708 4 C s 147 -0.925928 7 H s
146 -0.903206 7 H s 44 0.861987 2 C px
6 0.851714 1 C s 7 -0.821259 1 C px
Vector 160 Occ=0.000000D+00 E= 4.092483D+00
MO Center= -3.5D-01, -1.9D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.127753 2 C s 43 -2.087678 2 C s
105 -1.666656 4 C s 41 -1.510082 2 C py
14 1.474701 1 C s 40 -1.076124 2 C px
64 0.904245 3 Cl s 136 0.827409 6 H s
35 -0.815330 2 C s 27 0.726275 1 C dyy
Vector 161 Occ=0.000000D+00 E= 4.106418D+00
MO Center= -2.7D-01, -8.6D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.016967 2 C s 105 -1.772237 4 C s
107 -1.285646 4 C py 101 1.086587 4 C s
13 0.920210 1 C pz 157 -0.822443 8 H s
119 0.795176 4 C dxx 136 -0.653958 6 H s
35 -0.603216 2 C s 140 -0.601758 6 H py
Vector 162 Occ=0.000000D+00 E= 4.133866D+00
MO Center= -4.8D-01, -4.6D-02, -9.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.784649 4 C s 41 1.362907 2 C py
42 -1.165658 2 C pz 10 -0.932005 1 C s
182 0.890548 10 H px 40 -0.862942 2 C px
179 -0.853728 10 H px 43 -0.737989 2 C s
39 -0.715403 2 C s 46 -0.717804 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.144768D+00
MO Center= -1.3D+00, -2.2D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.086966 2 C s 10 1.002207 1 C s
13 0.914485 1 C pz 40 0.911212 2 C px
12 0.906022 1 C py 41 -0.826685 2 C py
28 0.805061 1 C dyz 163 -0.763049 8 H py
160 0.757715 8 H py 39 -0.692218 2 C s
Vector 164 Occ=0.000000D+00 E= 4.187272D+00
MO Center= -7.1D-01, -1.1D+00, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.164990 2 C s 105 -1.666007 4 C s
10 -1.440438 1 C s 107 -1.354439 4 C py
12 1.171432 1 C py 106 1.011522 4 C px
41 -0.929277 2 C py 136 -0.928219 6 H s
119 0.838928 4 C dxx 40 -0.817326 2 C px
Vector 165 Occ=0.000000D+00 E= 4.255628D+00
MO Center= -1.6D-01, -1.0D+00, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.176477 2 C s 105 -3.148385 4 C s
43 2.079608 2 C s 136 1.915742 6 H s
126 1.858335 5 H s 121 1.550647 4 C dxz
103 1.452883 4 C py 10 -1.304110 1 C s
11 -1.134047 1 C px 119 -1.105200 4 C dxx
Vector 166 Occ=0.000000D+00 E= 4.299556D+00
MO Center= -1.5D+00, -5.4D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.449027 1 C s 43 1.945311 2 C s
64 -1.934130 3 Cl s 14 1.864338 1 C s
109 -1.630065 4 C s 136 1.346011 6 H s
156 -1.242857 8 H s 40 -1.193093 2 C px
119 -1.184584 4 C dxx 7 -1.072607 1 C px
Vector 167 Occ=0.000000D+00 E= 4.528015D+00
MO Center= -3.0D-01, -8.5D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.110472 2 C s 80 -3.084064 3 Cl s
14 2.615112 1 C s 109 -1.543415 4 C s
177 -1.308035 10 H s 64 1.301189 3 Cl s
46 0.971748 2 C pz 157 -0.952454 8 H s
6 0.921931 1 C s 137 -0.861369 6 H s
Vector 168 Occ=0.000000D+00 E= 4.602513D+00
MO Center= 4.7D-01, 8.6D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.248129 3 Cl s 63 6.872533 3 Cl s
90 -4.358080 3 Cl dxx 93 -4.323293 3 Cl dyy
95 -4.296649 3 Cl dzz 62 -3.717556 3 Cl s
109 3.408242 4 C s 84 -3.231754 3 Cl dxx
87 -3.233842 3 Cl dyy 89 -3.242273 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.802451D+00
MO Center= -2.3D-01, -9.2D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553165 2 C px 7 1.352488 1 C px
103 -1.255485 4 C py 64 -1.214824 3 Cl s
40 1.177344 2 C px 37 -0.977657 2 C py
6 0.897012 1 C s 24 0.897798 1 C dxx
80 0.881726 3 Cl s 122 -0.867301 4 C dyy
Vector 170 Occ=0.000000D+00 E= 4.922800D+00
MO Center= 4.0D-01, -1.6D+00, -9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.151745 2 C s 102 -0.972627 4 C px
127 0.935255 5 H s 14 -0.884659 1 C s
114 0.878189 4 C dxy 137 -0.876128 6 H s
110 0.859535 4 C px 109 -0.756049 4 C s
103 -0.746949 4 C py 104 0.737526 4 C pz
Vector 171 Occ=0.000000D+00 E= 4.955323D+00
MO Center= 1.9D-01, -5.2D-01, -7.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.841243 2 C s 14 -1.862011 1 C s
177 -1.166127 10 H s 109 -0.983328 4 C s
37 -0.976387 2 C py 56 0.964251 2 C dyy
101 -0.873142 4 C s 119 -0.857455 4 C dxx
38 0.849594 2 C pz 181 0.827337 10 H pz
Vector 172 Occ=0.000000D+00 E= 5.028196D+00
MO Center= -1.6D+00, -6.5D-01, -5.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.387771 1 C pz 166 1.280492 9 H s
22 -1.157112 1 C dyz 55 0.980407 2 C dxz
126 -0.935711 5 H s 64 -0.915225 3 Cl s
176 0.888611 10 H s 80 0.822540 3 Cl s
156 -0.805701 8 H s 43 -0.797524 2 C s
Vector 173 Occ=0.000000D+00 E= 5.046776D+00
MO Center= -1.6D+00, -2.1D-02, -5.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.759500 2 C s 109 -2.481382 4 C s
8 1.390050 1 C py 146 -1.255088 7 H s
54 1.065961 2 C dxy 39 -0.986576 2 C s
150 0.899986 7 H py 19 -0.850039 1 C dxy
14 -0.825391 1 C s 9 -0.762578 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.664963D+00
MO Center= 4.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.342675 4 C s 105 5.120576 4 C s
39 4.572266 2 C s 43 -3.602026 2 C s
113 -2.891137 4 C dxx 116 -2.894652 4 C dyy
118 -2.885417 4 C dzz 35 2.511461 2 C s
119 -2.121350 4 C dxx 124 -2.091735 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.784476D+00
MO Center= -6.3D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.935068 2 C s 6 4.653427 1 C s
35 4.028762 2 C s 10 3.867007 1 C s
105 -3.608175 4 C s 43 -3.145265 2 C s
47 -2.279205 2 C dxx 52 -2.240476 2 C dzz
50 -2.208312 2 C dyy 53 -2.178857 2 C dxx
Vector 176 Occ=0.000000D+00 E= 8.823507D+00
MO Center= -8.5D-01, -4.3D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.783188 1 C s 39 -6.087042 2 C s
6 4.616296 1 C s 35 -3.168681 2 C s
105 3.032899 4 C s 21 -2.443832 1 C dyy
23 -2.443225 1 C dzz 18 -2.372662 1 C dxx
29 -2.171102 1 C dzz 27 -2.158002 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441349D+01
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.029978 3 Cl s 63 4.804429 3 Cl s
61 -3.154044 3 Cl s 84 -2.580378 3 Cl dxx
87 -2.582563 3 Cl dyy 89 -2.582436 3 Cl dzz
90 -2.009838 3 Cl dxx 93 -1.997435 3 Cl dyy
95 -1.996944 3 Cl dzz 80 -1.474966 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613354D+01
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.486181 3 Cl py 66 2.464815 3 Cl py
70 -2.271413 3 Cl pz 67 -2.251929 3 Cl pz
72 -1.770089 3 Cl py 73 1.618440 3 Cl pz
43 -1.591113 2 C s 109 1.134068 4 C s
75 0.968871 3 Cl py 76 -0.884950 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.615933D+01
MO Center= 5.1D-01, 9.4D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.140278 3 Cl px 65 3.113945 3 Cl px
71 -2.239555 3 Cl px 70 -1.420007 3 Cl pz
67 -1.408293 3 Cl pz 74 1.227938 3 Cl px
73 1.015445 3 Cl pz 39 0.771359 2 C s
43 -0.722972 2 C s 77 -0.572268 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723434D+01
MO Center= 5.0D-01, 9.2D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.458514 3 Cl py 69 2.454601 3 Cl py
67 2.256263 3 Cl pz 70 2.252497 3 Cl pz
39 2.092131 2 C s 72 -1.909561 3 Cl py
73 -1.755277 3 Cl pz 43 -1.386732 2 C s
75 1.385173 3 Cl py 76 1.282099 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457862D+01
MO Center= 4.6D-01, -1.4D+00, -2.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.261321 4 C s 101 5.673714 4 C s
39 5.021198 2 C s 97 -4.078188 4 C s
43 -3.625506 2 C s 116 -2.472666 4 C dyy
14 2.460262 1 C s 118 -2.468034 4 C dzz
113 -2.437046 4 C dxx 96 2.318785 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497324D+01
MO Center= -1.2D+00, -3.6D-01, -5.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.090540 1 C s 6 5.377695 1 C s
39 4.788199 2 C s 2 -4.020951 1 C s
105 -2.966407 4 C s 18 -2.463292 1 C dxx
24 -2.457483 1 C dxx 21 -2.427356 1 C dyy
23 -2.437259 1 C dzz 27 -2.354140 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535107D+01
MO Center= -2.8D-01, -4.5D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.108080 2 C s 10 -5.969260 1 C s
105 -4.475094 4 C s 35 3.885816 2 C s
31 -3.769991 2 C s 43 -3.559772 2 C s
58 -2.920525 2 C dzz 56 -2.792227 2 C dyy
53 -2.773255 2 C dxx 109 2.596760 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214148D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764391 3 Cl s
59 -1.555375 3 Cl s 64 1.155228 3 Cl s
63 1.090985 3 Cl s 62 0.778571 3 Cl s
84 -0.619370 3 Cl dxx 87 -0.619860 3 Cl dyy
89 -0.619803 3 Cl dzz 90 -0.456106 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026520D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061652D+01
MO Center= -4.5D-02, -2.9D-01, -5.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453224 2 C s
39 0.072412 2 C s 43 -0.026955 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056246D+01
MO Center= 5.5D-01, -1.6D+00, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566421 4 C s 97 0.452738 4 C s
105 0.052754 4 C s 101 0.034060 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054766D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566357 1 C s 2 0.453574 1 C s
10 0.053116 1 C s 6 0.030765 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794795D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498196 3 Cl s
60 -0.327476 3 Cl s 59 -0.121959 3 Cl s
64 0.025715 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.518077D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.915104 3 Cl pz 66 0.706500 3 Cl py
65 0.443047 3 Cl px 70 0.248053 3 Cl pz
69 0.191518 3 Cl py 68 0.120095 3 Cl px
73 0.034195 3 Cl pz 72 0.026759 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513241D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.944910 3 Cl px 67 -0.723574 3 Cl pz
66 0.344695 3 Cl py 68 0.256032 3 Cl px
70 -0.196055 3 Cl pz 69 0.093400 3 Cl py
71 0.034075 3 Cl px 73 -0.026125 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512944D+00
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.957025 3 Cl py 65 -0.667777 3 Cl px
67 -0.416134 3 Cl pz 69 0.259312 3 Cl py
68 -0.180934 3 Cl px 70 -0.112748 3 Cl pz
72 0.034870 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.577568D-01
MO Center= 5.3D-02, 1.2D-01, 2.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.430204 3 Cl s 35 0.320404 2 C s
62 -0.251863 3 Cl s 6 0.159990 1 C s
64 0.144220 3 Cl s 61 -0.131369 3 Cl s
101 0.127921 4 C s 31 -0.110695 2 C s
80 0.095336 3 Cl s 105 0.074043 4 C s
Vector 10 Occ=1.000000D+00 E=-8.475992D-01
MO Center= -2.5D-01, 1.5D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.483860 3 Cl s 62 -0.283002 3 Cl s
6 -0.274465 1 C s 64 0.199265 3 Cl s
35 -0.174088 2 C s 61 -0.147636 3 Cl s
101 -0.122269 4 C s 2 0.097170 1 C s
80 0.085087 3 Cl s 10 -0.080682 1 C s
Vector 11 Occ=1.000000D+00 E=-7.735834D-01
MO Center= -3.5D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321703 4 C s 6 0.296786 1 C s
105 -0.152356 4 C s 35 -0.123861 2 C s
10 0.117612 1 C s 97 0.118090 4 C s
63 0.115886 3 Cl s 2 -0.104853 1 C s
36 -0.097657 2 C px 37 0.077574 2 C py
Vector 12 Occ=1.000000D+00 E=-6.629665D-01
MO Center= 8.5D-03, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.307044 2 C s 101 -0.232842 4 C s
63 -0.142119 3 Cl s 6 -0.130872 1 C s
105 -0.116971 4 C s 176 0.115796 10 H s
126 -0.110095 5 H s 175 0.109773 10 H s
31 -0.094530 2 C s 125 -0.092684 5 H s
Vector 13 Occ=1.000000D+00 E=-5.559124D-01
MO Center= -9.0D-02, -6.8D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.207539 2 C s 136 0.164074 6 H s
102 0.162972 4 C px 38 -0.148377 2 C pz
98 0.118523 4 C px 135 0.114134 6 H s
9 -0.108281 1 C pz 42 -0.106448 2 C pz
146 0.106130 7 H s 176 0.100613 10 H s
Vector 14 Occ=1.000000D+00 E=-5.176469D-01
MO Center= -7.9D-01, -3.0D-01, -3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.187812 1 C py 166 -0.170996 9 H s
37 0.152628 2 C py 64 -0.132122 3 Cl s
4 0.128333 1 C py 74 -0.125929 3 Cl px
165 -0.126444 9 H s 76 -0.124777 3 Cl pz
9 0.119151 1 C pz 12 0.116821 1 C py
Vector 15 Occ=1.000000D+00 E=-5.019852D-01
MO Center= -3.4D-01, -9.3D-01, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.180091 5 H s 103 -0.154957 4 C py
36 -0.151782 2 C px 156 -0.145597 8 H s
9 -0.127996 1 C pz 125 0.127669 5 H s
7 0.126956 1 C px 75 0.117661 3 Cl py
99 -0.110317 4 C py 155 -0.101535 8 H s
Vector 16 Occ=1.000000D+00 E=-4.470584D-01
MO Center= -2.7D-01, -6.1D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.187543 2 C px 7 0.175183 1 C px
102 0.166624 4 C px 136 0.156668 6 H s
40 -0.147102 2 C px 146 -0.137741 7 H s
106 0.131908 4 C px 32 -0.120718 2 C px
98 0.118262 4 C px 3 0.116740 1 C px
Vector 17 Occ=1.000000D+00 E=-4.444758D-01
MO Center= -7.4D-01, -3.6D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.162125 8 H s 43 0.159516 2 C s
76 -0.148143 3 Cl pz 8 -0.143527 1 C py
9 0.137661 1 C pz 37 0.134879 2 C py
146 -0.123575 7 H s 176 0.121358 10 H s
155 0.120044 8 H s 12 -0.116807 1 C py
Vector 18 Occ=1.000000D+00 E=-4.259671D-01
MO Center= -4.3D-01, -1.9D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.237426 3 Cl py 76 0.207156 3 Cl pz
166 -0.159200 9 H s 66 -0.151866 3 Cl py
38 -0.144057 2 C pz 64 0.133089 3 Cl s
9 0.132189 1 C pz 67 -0.132625 3 Cl pz
42 -0.129571 2 C pz 37 -0.128760 2 C py
Vector 19 Occ=1.000000D+00 E=-3.592914D-01
MO Center= 4.3D-01, 7.4D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.337050 3 Cl py 74 0.328966 3 Cl px
76 0.251670 3 Cl pz 78 -0.238061 3 Cl py
77 0.229431 3 Cl px 66 0.206568 3 Cl py
65 -0.201773 3 Cl px 43 -0.178022 2 C s
79 0.172109 3 Cl pz 72 -0.156340 3 Cl py
Vector 20 Occ=1.000000D+00 E=-3.561933D-01
MO Center= 3.8D-01, 7.7D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.402686 3 Cl px 76 -0.308910 3 Cl pz
77 0.280498 3 Cl px 65 -0.247372 3 Cl px
79 -0.219893 3 Cl pz 67 0.189207 3 Cl pz
71 0.188228 3 Cl px 75 0.158857 3 Cl py
73 -0.143837 3 Cl pz 176 -0.134109 10 H s
Vector 21 Occ=0.000000D+00 E=-5.683783D-02
MO Center= 4.0D-01, -1.4D+00, -4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.802375 2 C s 109 -0.761333 4 C s
80 -0.711022 3 Cl s 105 -0.603066 4 C s
46 0.446693 2 C pz 39 0.340846 2 C s
108 0.340579 4 C pz 110 0.331146 4 C px
127 0.228243 5 H s 112 0.226832 4 C pz
Vector 22 Occ=0.000000D+00 E=-6.798619D-04
MO Center= -8.1D-01, -6.6D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.055763 1 C s 43 -2.427222 2 C s
109 1.946786 4 C s 178 -1.330852 10 H s
168 -1.263887 9 H s 148 -1.061081 7 H s
44 0.882415 2 C px 158 -0.854306 8 H s
138 -0.820935 6 H s 46 -0.786171 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.627892D-02
MO Center= -5.1D-01, -8.6D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.041654 2 C s 14 -4.107232 1 C s
178 -3.274846 10 H s 158 1.618612 8 H s
128 1.589701 5 H s 46 -0.846634 2 C pz
45 0.773011 2 C py 138 -0.751863 6 H s
168 0.751947 9 H s 109 -0.596442 4 C s
Vector 24 Occ=0.000000D+00 E= 1.879390D-02
MO Center= 1.4D-01, -1.2D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.198317 1 C s 138 2.631979 6 H s
148 -2.240257 7 H s 43 -1.773310 2 C s
109 -1.400752 4 C s 128 1.317649 5 H s
110 -1.056847 4 C px 16 0.702288 1 C py
178 -0.603188 10 H s 46 -0.597180 2 C pz
Vector 25 Occ=0.000000D+00 E= 3.324822D-02
MO Center= -1.8D+00, -8.9D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.915709 9 H s 43 2.445841 2 C s
158 -2.251446 8 H s 148 -2.044452 7 H s
80 -1.599559 3 Cl s 16 0.953124 1 C py
17 0.923808 1 C pz 46 0.687221 2 C pz
109 0.617548 4 C s 138 -0.618088 6 H s
Vector 26 Occ=0.000000D+00 E= 4.241781D-02
MO Center= -8.1D-02, -8.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.218664 2 C s 14 -4.335754 1 C s
138 4.354316 6 H s 109 -4.063553 4 C s
178 -3.559248 10 H s 128 -3.354012 5 H s
148 2.430848 7 H s 110 -1.863992 4 C px
111 -1.576610 4 C py 112 1.321994 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.082901D-02
MO Center= -1.0D+00, -8.3D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.541237 4 C s 43 -4.807300 2 C s
158 4.419636 8 H s 128 -4.300278 5 H s
148 -4.064933 7 H s 110 -3.016338 4 C px
138 2.921182 6 H s 16 1.929354 1 C py
44 1.388629 2 C px 45 1.208109 2 C py
Vector 28 Occ=0.000000D+00 E= 5.284287D-02
MO Center= 2.9D-01, 7.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.714471 1 C s 80 -3.573238 3 Cl s
43 -3.314898 2 C s 109 3.198778 4 C s
46 2.115932 2 C pz 138 -2.038063 6 H s
45 1.942209 2 C py 168 -1.628446 9 H s
82 1.484768 3 Cl py 15 1.445458 1 C px
Vector 29 Occ=0.000000D+00 E= 7.397635D-02
MO Center= 1.8D-01, -4.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.835631 2 C s 109 -11.662097 4 C s
14 -8.681825 1 C s 46 3.831826 2 C pz
178 3.710879 10 H s 15 -3.351053 1 C px
168 -3.347994 9 H s 44 -2.590049 2 C px
45 -2.599081 2 C py 111 -2.517216 4 C py
Vector 30 Occ=0.000000D+00 E= 8.277383D-02
MO Center= -2.5D-01, -5.8D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.005838 2 C py 80 -3.770306 3 Cl s
109 3.135404 4 C s 158 -2.749234 8 H s
43 -1.991770 2 C s 111 1.972160 4 C py
14 1.923084 1 C s 128 1.704330 5 H s
16 -1.497265 1 C py 46 1.154036 2 C pz
Vector 31 Occ=0.000000D+00 E= 9.022542D-02
MO Center= -2.1D-01, -4.7D-01, -8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.874795 2 C s 14 -12.768740 1 C s
109 -10.344540 4 C s 44 -4.275997 2 C px
15 -4.160296 1 C px 80 -3.410062 3 Cl s
46 3.313303 2 C pz 178 3.224391 10 H s
110 2.990723 4 C px 45 -2.947442 2 C py
Vector 32 Occ=0.000000D+00 E= 1.084646D-01
MO Center= -4.1D-01, 8.7D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.608138 2 C s 109 -10.610560 4 C s
45 -5.341615 2 C py 168 3.727912 9 H s
158 -3.066957 8 H s 17 2.907784 1 C pz
111 -2.577240 4 C py 44 2.452133 2 C px
138 -2.248536 6 H s 16 2.206129 1 C py
Vector 33 Occ=0.000000D+00 E= 1.103052D-01
MO Center= 3.1D-01, -4.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.655629 2 C s 128 -4.491563 5 H s
14 -2.907199 1 C s 111 -2.806609 4 C py
109 2.721447 4 C s 112 1.738881 4 C pz
148 -1.685277 7 H s 44 -1.638153 2 C px
158 1.553274 8 H s 168 1.089807 9 H s
Vector 34 Occ=0.000000D+00 E= 1.152792D-01
MO Center= -6.4D-01, -8.6D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.821648 4 C s 14 -7.979985 1 C s
44 -7.035194 2 C px 43 -6.552405 2 C s
46 -5.278025 2 C pz 15 -4.875685 1 C px
80 4.289392 3 Cl s 111 3.959839 4 C py
45 3.648787 2 C py 158 -2.707026 8 H s
Vector 35 Occ=0.000000D+00 E= 1.276653D-01
MO Center= 2.0D-01, 6.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.651805 4 C s 14 -9.104602 1 C s
45 6.281036 2 C py 158 -3.188064 8 H s
46 -3.137982 2 C pz 16 -2.932157 1 C py
44 -2.802378 2 C px 15 -2.713469 1 C px
111 2.632092 4 C py 17 2.393693 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.308290D-01
MO Center= 3.1D-01, -6.4D-02, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.105421 1 C s 44 11.637966 2 C px
43 -10.275361 2 C s 128 -6.003349 5 H s
111 -5.792900 4 C py 109 -5.210700 4 C s
15 5.143847 1 C px 110 -3.235796 4 C px
112 3.038435 4 C pz 16 1.804774 1 C py
Vector 37 Occ=0.000000D+00 E= 1.362471D-01
MO Center= -2.9D-01, 1.3D-01, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.280630 2 C s 80 -9.916840 3 Cl s
46 5.987187 2 C pz 109 -5.877911 4 C s
14 -3.834966 1 C s 15 -3.602637 1 C px
17 -3.496849 1 C pz 148 -2.739971 7 H s
83 2.477324 3 Cl pz 45 2.405082 2 C py
Vector 38 Occ=0.000000D+00 E= 1.392361D-01
MO Center= -7.4D-01, -9.6D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.203093 1 C s 43 -12.428430 2 C s
44 5.584442 2 C px 46 -3.980528 2 C pz
80 3.783672 3 Cl s 45 -3.017026 2 C py
109 -2.914597 4 C s 168 -2.869985 9 H s
15 2.717228 1 C px 112 2.665342 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.490663D-01
MO Center= -1.9D-01, -5.5D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.296813 2 C s 178 -7.071337 10 H s
109 -5.496106 4 C s 46 -4.878601 2 C pz
110 3.349900 4 C px 15 2.569825 1 C px
148 2.519034 7 H s 138 -2.465563 6 H s
128 2.320042 5 H s 44 2.136835 2 C px
Vector 40 Occ=0.000000D+00 E= 1.495162D-01
MO Center= 5.8D-01, -1.2D+00, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.727701 6 H s 110 -4.931254 4 C px
46 -4.889029 2 C pz 14 -4.024265 1 C s
158 -3.750416 8 H s 15 -3.421976 1 C px
178 -2.841997 10 H s 17 2.814800 1 C pz
148 -2.779053 7 H s 16 2.733490 1 C py
Vector 41 Occ=0.000000D+00 E= 1.587942D-01
MO Center= -4.7D-01, -1.1D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.927141 4 C s 43 -13.572633 2 C s
14 -9.242296 1 C s 148 -6.315288 7 H s
111 5.259057 4 C py 16 4.903484 1 C py
110 -4.316034 4 C px 44 -3.697790 2 C px
15 -3.564048 1 C px 158 3.577161 8 H s
Vector 42 Occ=0.000000D+00 E= 1.652181D-01
MO Center= -4.8D-02, -8.6D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.704610 2 C s 14 -17.541602 1 C s
109 -9.397473 4 C s 138 9.239827 6 H s
128 -7.984134 5 H s 110 -7.826588 4 C px
178 -5.309910 10 H s 112 5.238324 4 C pz
158 3.679874 8 H s 111 -3.596185 4 C py
Vector 43 Occ=0.000000D+00 E= 1.847356D-01
MO Center= -8.9D-01, -6.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.358035 2 C s 109 -29.255603 4 C s
14 -21.585530 1 C s 110 7.799780 4 C px
46 7.412378 2 C pz 44 -7.198501 2 C px
45 -6.808337 2 C py 148 5.381161 7 H s
111 -5.057535 4 C py 15 -4.250912 1 C px
Vector 44 Occ=0.000000D+00 E= 1.892307D-01
MO Center= -1.0D+00, -7.8D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.163447 2 C s 14 -16.177247 1 C s
80 -10.398248 3 Cl s 168 7.390987 9 H s
44 -4.357263 2 C px 105 -3.891952 4 C s
16 3.785194 1 C py 17 3.251830 1 C pz
15 -2.915062 1 C px 148 -2.823239 7 H s
Vector 45 Occ=0.000000D+00 E= 2.167752D-01
MO Center= -8.6D-01, -3.6D-01, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.750100 4 C s 43 -7.827721 2 C s
45 5.705198 2 C py 178 -4.562182 10 H s
46 -4.252841 2 C pz 14 3.609413 1 C s
111 2.931626 4 C py 147 -2.528990 7 H s
177 -2.200533 10 H s 158 -2.130708 8 H s
Vector 46 Occ=0.000000D+00 E= 2.318931D-01
MO Center= -8.1D-01, -9.7D-01, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.740131 2 C s 14 15.682831 1 C s
44 7.737602 2 C px 15 4.305388 1 C px
127 -3.271505 5 H s 109 2.750539 4 C s
110 -2.617440 4 C px 105 2.529957 4 C s
167 -1.945431 9 H s 112 1.839074 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.399680D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.541684 3 Cl s 109 -17.440518 4 C s
45 -8.658554 2 C py 46 -4.206528 2 C pz
83 -3.675059 3 Cl pz 82 -3.517594 3 Cl py
64 -3.456812 3 Cl s 111 -3.415909 4 C py
110 3.123071 4 C px 168 -3.090580 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505139D-01
MO Center= 5.3D-02, -5.7D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.498898 2 C s 80 -14.442280 3 Cl s
109 -8.035779 4 C s 46 6.337729 2 C pz
14 -5.994416 1 C s 110 4.751962 4 C px
137 -3.850623 6 H s 138 -3.498290 6 H s
105 3.358424 4 C s 82 3.185730 3 Cl py
Vector 49 Occ=0.000000D+00 E= 2.837654D-01
MO Center= 4.1D-01, -8.6D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.697392 2 C s 14 -13.962246 1 C s
109 -10.361152 4 C s 110 -5.040730 4 C px
177 -5.052013 10 H s 80 -4.304469 3 Cl s
178 -3.806364 10 H s 137 3.705961 6 H s
44 3.686098 2 C px 138 3.645565 6 H s
Vector 50 Occ=0.000000D+00 E= 3.007765D-01
MO Center= -7.2D-01, -4.1D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.947014 2 C s 14 -13.918266 1 C s
109 -10.436922 4 C s 10 -8.847463 1 C s
39 7.275417 2 C s 148 3.682484 7 H s
147 3.645855 7 H s 178 -3.535433 10 H s
127 3.140518 5 H s 40 -2.933919 2 C px
Vector 51 Occ=0.000000D+00 E= 3.077932D-01
MO Center= -1.3D-01, -5.9D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.870262 1 C s 109 -9.166996 4 C s
39 -6.855798 2 C s 46 5.342298 2 C pz
105 5.304212 4 C s 110 4.797209 4 C px
15 4.642513 1 C px 45 -4.482834 2 C py
44 3.919390 2 C px 138 -3.489588 6 H s
Vector 52 Occ=0.000000D+00 E= 3.377832D-01
MO Center= -7.5D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.647066 2 C s 109 -24.521502 4 C s
80 -18.972346 3 Cl s 46 8.079714 2 C pz
14 6.568126 1 C s 157 -5.868206 8 H s
177 -5.437298 10 H s 111 -5.242048 4 C py
110 4.144359 4 C px 167 -3.877353 9 H s
Vector 53 Occ=0.000000D+00 E= 4.156757D-01
MO Center= -6.4D-01, -3.7D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.100413 1 C s 105 -6.466967 4 C s
14 4.923227 1 C s 43 -3.829129 2 C s
6 -2.545411 1 C s 44 2.414336 2 C px
167 -2.374806 9 H s 101 2.215346 4 C s
39 2.152760 2 C s 109 2.022520 4 C s
Vector 54 Occ=0.000000D+00 E= 4.238767D-01
MO Center= 2.4D-01, 2.1D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.246496 2 C s 105 -6.987871 4 C s
14 -5.750967 1 C s 109 -5.445519 4 C s
80 -4.102107 3 Cl s 10 -3.255850 1 C s
101 2.586286 4 C s 45 -2.399263 2 C py
39 -2.281965 2 C s 46 2.196293 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.405785D-01
MO Center= -5.6D-01, 2.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.840296 2 C s 109 -6.284009 4 C s
46 5.161907 2 C pz 105 -4.280197 4 C s
80 -3.849403 3 Cl s 10 -3.692845 1 C s
110 3.706584 4 C px 39 3.303743 2 C s
178 3.315468 10 H s 44 -3.289128 2 C px
Vector 56 Occ=0.000000D+00 E= 4.520162D-01
MO Center= -3.1D-01, -7.4D-01, -4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.196681 1 C s 109 3.868728 4 C s
14 3.809008 1 C s 128 3.590688 5 H s
80 -3.201421 3 Cl s 147 -3.161503 7 H s
110 3.028789 4 C px 138 -3.029587 6 H s
45 2.466959 2 C py 137 -2.311437 6 H s
Vector 57 Occ=0.000000D+00 E= 4.614432D-01
MO Center= 3.2D-01, -7.4D-02, 3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.347047 4 C s 43 -9.115214 2 C s
105 -5.645844 4 C s 39 5.121993 2 C s
45 3.124129 2 C py 64 -3.028511 3 Cl s
14 2.414881 1 C s 101 2.026014 4 C s
148 -2.013959 7 H s 111 1.904143 4 C py
Vector 58 Occ=0.000000D+00 E= 4.808318D-01
MO Center= -2.1D-01, -2.5D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.483825 4 C s 39 -5.213073 2 C s
10 4.521914 1 C s 43 -3.626332 2 C s
109 -2.786560 4 C s 64 2.401659 3 Cl s
17 -2.314960 1 C pz 46 2.282027 2 C pz
128 2.096818 5 H s 101 -1.911518 4 C s
Vector 59 Occ=0.000000D+00 E= 4.937036D-01
MO Center= -1.4D-01, 5.8D-01, -2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.703209 4 C s 10 6.960911 1 C s
43 -5.353111 2 C s 39 -3.747818 2 C s
14 -3.481521 1 C s 80 3.303078 3 Cl s
44 -2.630483 2 C px 6 -1.967145 1 C s
45 1.796749 2 C py 46 -1.706151 2 C pz
Vector 60 Occ=0.000000D+00 E= 5.003069D-01
MO Center= 5.2D-01, 4.5D-01, 6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.891739 4 C s 43 -3.359220 2 C s
105 -2.361960 4 C s 138 -2.184979 6 H s
77 -2.093087 3 Cl px 39 1.745978 2 C s
148 1.458061 7 H s 110 1.401938 4 C px
137 -1.395313 6 H s 16 -1.222403 1 C py
Vector 61 Occ=0.000000D+00 E= 5.090493D-01
MO Center= -2.1D-01, -2.1D-02, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.888020 2 C s 14 -12.080953 1 C s
39 -9.716324 2 C s 10 9.453022 1 C s
46 7.153525 2 C pz 80 -5.897238 3 Cl s
109 -5.822420 4 C s 44 -4.769156 2 C px
178 3.614620 10 H s 15 -2.883382 1 C px
Vector 62 Occ=0.000000D+00 E= 5.275070D-01
MO Center= -5.4D-02, -3.6D-02, 1.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.914956 2 C s 14 -11.888159 1 C s
80 -5.147673 3 Cl s 105 -2.445132 4 C s
168 2.456202 9 H s 44 -2.397811 2 C px
64 2.391582 3 Cl s 138 2.274611 6 H s
177 -2.263842 10 H s 178 -2.246053 10 H s
Vector 63 Occ=0.000000D+00 E= 5.344568D-01
MO Center= 2.7D-01, -5.3D-01, -4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.382778 2 C s 39 -8.870352 2 C s
109 -3.695918 4 C s 35 2.378563 2 C s
111 -2.252183 4 C py 107 1.931159 4 C py
128 -1.643322 5 H s 44 1.634697 2 C px
45 -1.623967 2 C py 41 1.275508 2 C py
Vector 64 Occ=0.000000D+00 E= 5.456622D-01
MO Center= 2.6D-01, -9.2D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.031910 4 C s 109 -7.054842 4 C s
39 -3.380163 2 C s 43 2.861123 2 C s
64 -2.516478 3 Cl s 45 -2.484343 2 C py
101 -2.488869 4 C s 138 1.998032 6 H s
80 1.651101 3 Cl s 122 -1.496758 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.540138D-01
MO Center= -3.7D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.819307 2 C s 10 -6.755488 1 C s
43 3.621916 2 C s 177 -3.294151 10 H s
14 3.093316 1 C s 35 -2.702855 2 C s
80 -2.531697 3 Cl s 158 -2.048576 8 H s
12 2.022702 1 C py 6 1.984332 1 C s
Vector 66 Occ=0.000000D+00 E= 5.720431D-01
MO Center= -4.8D-01, -7.5D-01, -5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.360237 2 C s 43 -8.476914 2 C s
105 -5.736747 4 C s 80 4.109508 3 Cl s
110 -3.160954 4 C px 109 3.090669 4 C s
14 2.889034 1 C s 35 -2.847556 2 C s
177 -2.443717 10 H s 46 -2.358475 2 C pz
Vector 67 Occ=0.000000D+00 E= 5.783976D-01
MO Center= -9.3D-01, -7.3D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.793934 1 C s 14 8.191840 1 C s
105 4.549790 4 C s 80 -4.436393 3 Cl s
43 -3.944163 2 C s 167 -3.691938 9 H s
6 -2.844762 1 C s 127 -2.688363 5 H s
44 2.604312 2 C px 15 2.418692 1 C px
Vector 68 Occ=0.000000D+00 E= 5.922487D-01
MO Center= -1.1D+00, -1.3D-01, -5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.413218 1 C s 147 -3.540958 7 H s
11 -2.649325 1 C px 105 -2.349582 4 C s
12 2.264264 1 C py 44 2.244346 2 C px
137 2.191172 6 H s 40 -2.093252 2 C px
110 -2.079673 4 C px 128 -1.913171 5 H s
Vector 69 Occ=0.000000D+00 E= 6.044882D-01
MO Center= 1.5D-01, -7.9D-01, 9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.225970 2 C s 14 -5.439812 1 C s
80 -4.589276 3 Cl s 105 -3.884747 4 C s
39 2.950701 2 C s 177 -2.753922 10 H s
109 -2.356039 4 C s 41 2.100182 2 C py
148 -1.597167 7 H s 128 -1.537397 5 H s
Vector 70 Occ=0.000000D+00 E= 6.122585D-01
MO Center= -1.2D+00, -5.2D-01, -7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.609276 2 C s 80 -4.066345 3 Cl s
105 -3.602646 4 C s 157 -3.177557 8 H s
11 -2.936769 1 C px 14 2.551997 1 C s
158 2.403053 8 H s 35 -2.378554 2 C s
13 2.345066 1 C pz 15 2.214468 1 C px
Vector 71 Occ=0.000000D+00 E= 6.208393D-01
MO Center= -3.3D-01, -3.6D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.244147 2 C s 109 -6.291928 4 C s
14 -5.772137 1 C s 105 -4.212424 4 C s
80 2.877404 3 Cl s 44 -2.680951 2 C px
64 -2.559068 3 Cl s 110 2.426260 4 C px
147 1.876507 7 H s 167 -1.833121 9 H s
Vector 72 Occ=0.000000D+00 E= 6.224722D-01
MO Center= 1.9D-02, -3.7D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.254254 2 C s 109 -8.616690 4 C s
39 5.478837 2 C s 10 -3.570832 1 C s
64 -3.346191 3 Cl s 137 -2.768668 6 H s
40 -2.708099 2 C px 11 -2.607090 1 C px
44 2.320042 2 C px 110 2.197990 4 C px
Vector 73 Occ=0.000000D+00 E= 6.350107D-01
MO Center= 9.8D-02, -6.9D-01, -4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.793402 2 C s 14 -15.427455 1 C s
39 10.797818 2 C s 10 -8.437969 1 C s
109 -7.797354 4 C s 177 -4.878682 10 H s
64 -4.460513 3 Cl s 105 -3.208114 4 C s
15 -2.872351 1 C px 157 2.621344 8 H s
Vector 74 Occ=0.000000D+00 E= 6.682128D-01
MO Center= -2.6D-01, -1.8D-01, 3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.095331 2 C s 109 -14.653316 4 C s
10 9.576871 1 C s 64 -8.143260 3 Cl s
157 -4.636346 8 H s 110 3.067893 4 C px
45 -2.928854 2 C py 63 2.931692 3 Cl s
167 -2.892827 9 H s 40 2.737369 2 C px
Vector 75 Occ=0.000000D+00 E= 6.746997D-01
MO Center= 1.3D-01, -1.1D+00, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.729488 1 C s 43 -8.205275 2 C s
80 3.831413 3 Cl s 44 3.480732 2 C px
137 3.317233 6 H s 127 -2.867436 5 H s
64 -2.799284 3 Cl s 39 2.757320 2 C s
46 -2.670275 2 C pz 110 -2.608409 4 C px
Vector 76 Occ=0.000000D+00 E= 6.921371D-01
MO Center= 1.7D-01, -7.8D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.492226 2 C s 105 -10.150341 4 C s
109 9.686626 4 C s 80 -7.577916 3 Cl s
107 -5.105607 4 C py 10 4.453244 1 C s
41 -4.401338 2 C py 45 4.333568 2 C py
40 3.279883 2 C px 111 2.754080 4 C py
Vector 77 Occ=0.000000D+00 E= 7.325677D-01
MO Center= -3.8D-01, -9.0D-02, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.848381 2 C s 80 -11.953537 3 Cl s
109 -11.178290 4 C s 39 -7.762421 2 C s
14 5.748391 1 C s 46 5.084205 2 C pz
64 4.494404 3 Cl s 157 -3.790421 8 H s
35 3.172122 2 C s 105 2.891429 4 C s
Vector 78 Occ=0.000000D+00 E= 7.422755D-01
MO Center= -5.1D-01, -6.3D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.109651 2 C s 39 -16.316662 2 C s
14 -12.011366 1 C s 10 9.883656 1 C s
109 -7.727351 4 C s 35 4.254933 2 C s
105 4.024690 4 C s 40 3.839932 2 C px
11 3.227259 1 C px 15 -2.614842 1 C px
Vector 79 Occ=0.000000D+00 E= 7.939713D-01
MO Center= -1.4D-01, -4.0D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.771949 2 C s 39 10.167190 2 C s
14 8.481047 1 C s 10 -4.242396 1 C s
105 -3.395282 4 C s 35 -2.853712 2 C s
80 2.525761 3 Cl s 64 -2.098010 3 Cl s
11 -1.887308 1 C px 15 1.895665 1 C px
Vector 80 Occ=0.000000D+00 E= 8.038587D-01
MO Center= -2.6D-01, -6.1D-01, -5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.254947 2 C s 14 -3.930028 1 C s
39 -3.772443 2 C s 109 -3.271208 4 C s
106 2.630080 4 C px 105 2.443861 4 C s
12 -2.140297 1 C py 136 -2.048143 6 H s
40 -1.787768 2 C px 147 1.590865 7 H s
Vector 81 Occ=0.000000D+00 E= 8.614971D-01
MO Center= -4.8D-01, -4.5D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.238233 1 C s 14 -4.801497 1 C s
39 -4.493474 2 C s 43 3.923050 2 C s
105 -3.614537 4 C s 64 2.371225 3 Cl s
6 -1.900540 1 C s 109 1.574264 4 C s
11 1.558549 1 C px 101 1.321771 4 C s
Vector 82 Occ=0.000000D+00 E= 8.756322D-01
MO Center= 1.3D-01, 2.6D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.677529 3 Cl s 43 6.486954 2 C s
39 -5.507861 2 C s 80 -4.556723 3 Cl s
63 -2.870942 3 Cl s 105 -2.100846 4 C s
90 -1.762346 3 Cl dxx 93 -1.549716 3 Cl dyy
35 1.441694 2 C s 79 -1.383833 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.091781D-01
MO Center= -2.2D-01, -8.5D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.721737 4 C px 43 1.654709 2 C s
40 -1.503815 2 C px 136 -1.392755 6 H s
44 1.341960 2 C px 110 -1.340323 4 C px
80 -1.229568 3 Cl s 128 -1.134295 5 H s
108 -1.083016 4 C pz 138 1.078464 6 H s
Vector 84 Occ=0.000000D+00 E= 9.562590D-01
MO Center= -4.7D-01, -9.4D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.975211 2 C s 10 -4.839545 1 C s
109 -4.392056 4 C s 40 -2.298991 2 C px
39 1.622305 2 C s 80 -1.573352 3 Cl s
106 1.447705 4 C px 11 -1.386746 1 C px
105 1.316758 4 C s 6 1.237504 1 C s
Vector 85 Occ=0.000000D+00 E= 9.779092D-01
MO Center= 2.9D-01, -1.2D+00, -9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.305875 2 C s 109 -4.634971 4 C s
39 -4.501984 2 C s 105 4.168376 4 C s
42 -2.693077 2 C pz 64 2.570016 3 Cl s
10 -2.397145 1 C s 80 -1.923617 3 Cl s
106 -1.841432 4 C px 35 1.413280 2 C s
Vector 86 Occ=0.000000D+00 E= 1.008432D+00
MO Center= -5.1D-01, -3.8D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.931591 2 C s 42 4.450822 2 C pz
40 -3.234468 2 C px 105 -3.202652 4 C s
41 -3.131091 2 C py 176 2.596578 10 H s
43 -2.230386 2 C s 106 2.174203 4 C px
177 2.033017 10 H s 11 -1.736738 1 C px
Vector 87 Occ=0.000000D+00 E= 1.045619D+00
MO Center= -3.6D-01, -7.2D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.444653 3 Cl s 10 -3.581979 1 C s
43 -3.358345 2 C s 105 -2.648539 4 C s
39 2.548905 2 C s 41 -2.042183 2 C py
46 -1.888180 2 C pz 107 -1.645299 4 C py
110 -1.644283 4 C px 6 1.626371 1 C s
Vector 88 Occ=0.000000D+00 E= 1.061652D+00
MO Center= -6.7D-02, -6.0D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.549574 2 C s 64 -5.481566 3 Cl s
14 3.398070 1 C s 43 -3.144945 2 C s
35 -2.142400 2 C s 109 2.132625 4 C s
63 1.767277 3 Cl s 46 -1.740159 2 C pz
177 -1.628203 10 H s 58 -1.578867 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.084946D+00
MO Center= -7.1D-01, -4.3D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.410017 2 C s 105 -4.715783 4 C s
39 3.305850 2 C s 14 -2.206604 1 C s
109 -2.073966 4 C s 12 -1.726523 1 C py
107 -1.625281 4 C py 80 -1.400933 3 Cl s
101 1.357821 4 C s 46 1.202565 2 C pz
Vector 90 Occ=0.000000D+00 E= 1.109110D+00
MO Center= -2.8D-01, -9.6D-01, -9.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.254549 4 C s 64 -2.247112 3 Cl s
41 -2.205182 2 C py 39 1.865102 2 C s
12 1.827439 1 C py 40 1.747156 2 C px
10 1.429838 1 C s 146 -1.403167 7 H s
105 -1.364670 4 C s 14 -1.357443 1 C s
Vector 91 Occ=0.000000D+00 E= 1.157695D+00
MO Center= -9.3D-01, -3.7D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.966517 1 C pz 42 -3.719700 2 C pz
10 2.869819 1 C s 41 -2.153374 2 C py
12 1.703949 1 C py 166 1.581156 9 H s
17 -1.343610 1 C pz 43 -1.334065 2 C s
39 -1.287374 2 C s 108 1.285820 4 C pz
Vector 92 Occ=0.000000D+00 E= 1.184806D+00
MO Center= -9.8D-01, -3.3D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.855025 2 C s 39 7.399650 2 C s
14 -5.535052 1 C s 10 -4.994104 1 C s
64 -4.189101 3 Cl s 105 -4.039546 4 C s
109 -3.338107 4 C s 44 -2.644934 2 C px
27 2.416007 1 C dyy 6 2.344842 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200921D+00
MO Center= -2.6D-01, -7.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.150901 2 C s 41 4.268639 2 C py
105 -4.186907 4 C s 109 -3.862866 4 C s
101 3.827397 4 C s 119 2.968840 4 C dxx
45 -2.417931 2 C py 46 2.422195 2 C pz
12 -2.339443 1 C py 122 2.305648 4 C dyy
Vector 94 Occ=0.000000D+00 E= 1.216319D+00
MO Center= -2.6D-01, -8.5D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.408477 1 C s 64 2.940306 3 Cl s
14 -2.837302 1 C s 39 -2.792688 2 C s
42 -1.912909 2 C pz 6 -1.628532 1 C s
29 -1.561341 1 C dzz 156 1.486660 8 H s
35 1.385609 2 C s 121 -1.307043 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.238691D+00
MO Center= -5.4D-01, -6.8D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.780488 4 C s 101 -3.477429 4 C s
10 -3.347633 1 C s 43 -3.074872 2 C s
46 -2.515356 2 C pz 119 -2.504604 4 C dxx
124 -2.446576 4 C dzz 6 1.762743 1 C s
12 -1.719866 1 C py 122 -1.526919 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.272386D+00
MO Center= -3.1D-01, -8.9D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.302007 2 C s 105 -10.200383 4 C s
39 9.916791 2 C s 14 -4.274016 1 C s
107 -4.063883 4 C py 10 -3.699720 1 C s
101 2.445788 4 C s 80 -2.428818 3 Cl s
42 2.301030 2 C pz 64 -2.294273 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.285412D+00
MO Center= -6.4D-01, -7.0D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.708037 1 C s 109 4.071333 4 C s
11 3.607918 1 C px 105 -3.561282 4 C s
6 -3.149943 1 C s 43 -3.046949 2 C s
29 -2.990726 1 C dzz 40 2.818781 2 C px
27 -2.285628 1 C dyy 35 -1.841166 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316758D+00
MO Center= -6.4D-02, -7.8D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.217951 2 C px 43 -3.988251 2 C s
10 3.673146 1 C s 109 3.317998 4 C s
11 2.662018 1 C px 105 -2.186428 4 C s
24 1.883428 1 C dxx 107 -1.867302 4 C py
127 -1.708735 5 H s 53 -1.621044 2 C dxx
Vector 99 Occ=0.000000D+00 E= 1.338574D+00
MO Center= -9.2D-01, -4.7D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.246087 4 C s 41 3.342631 2 C py
64 -2.728403 3 Cl s 109 -2.709979 4 C s
10 -2.607396 1 C s 107 2.386096 4 C py
80 2.298594 3 Cl s 44 1.851540 2 C px
40 -1.830311 2 C px 106 -1.719258 4 C px
Vector 100 Occ=0.000000D+00 E= 1.344898D+00
MO Center= -6.5D-01, -5.9D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.595905 2 C s 39 -6.747451 2 C s
109 -5.823793 4 C s 14 -4.231032 1 C s
35 2.867199 2 C s 58 2.877282 2 C dzz
40 2.068224 2 C px 105 2.075386 4 C s
6 1.766414 1 C s 44 -1.731528 2 C px
Vector 101 Occ=0.000000D+00 E= 1.383941D+00
MO Center= -8.9D-01, -3.5D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.674156 1 C s 40 -2.538466 2 C px
10 -2.464641 1 C s 119 2.286831 4 C dxx
136 -2.238546 6 H s 39 -2.206404 2 C s
101 1.915524 4 C s 11 1.586737 1 C px
43 -1.454154 2 C s 27 1.422268 1 C dyy
Vector 102 Occ=0.000000D+00 E= 1.400273D+00
MO Center= -2.7D-01, -5.2D-01, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.456189 2 C s 10 3.393900 1 C s
6 -2.961887 1 C s 24 -2.620124 1 C dxx
146 2.064022 7 H s 27 -1.962987 1 C dyy
40 -1.833784 2 C px 57 -1.673343 2 C dyz
29 -1.560673 1 C dzz 64 -1.562162 3 Cl s
Vector 103 Occ=0.000000D+00 E= 1.428599D+00
MO Center= -6.9D-01, -5.0D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.060298 2 C s 10 -3.390869 1 C s
146 -2.962390 7 H s 80 -2.780362 3 Cl s
101 2.426989 4 C s 6 2.381383 1 C s
27 2.381791 1 C dyy 119 2.253238 4 C dxx
14 -2.207348 1 C s 177 -2.209088 10 H s
Vector 104 Occ=0.000000D+00 E= 1.457332D+00
MO Center= -1.3D-01, -9.7D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.666848 2 C s 39 -4.789732 2 C s
40 3.401743 2 C px 6 3.124004 1 C s
29 2.910398 1 C dzz 24 2.804359 1 C dxx
109 -2.770658 4 C s 56 2.577654 2 C dyy
14 -2.483411 1 C s 44 -2.221964 2 C px
Vector 105 Occ=0.000000D+00 E= 1.475462D+00
MO Center= -4.6D-01, -1.4D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.654935 2 C s 109 -7.637555 4 C s
39 5.413310 2 C s 177 -3.797172 10 H s
14 -3.684631 1 C s 80 -3.159164 3 Cl s
10 -2.057346 1 C s 28 -1.877571 1 C dyz
111 -1.514735 4 C py 40 -1.399620 2 C px
Vector 106 Occ=0.000000D+00 E= 1.498043D+00
MO Center= -2.0D-01, -1.0D+00, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.031658 2 C s 43 -8.396600 2 C s
109 5.397548 4 C s 35 -2.997826 2 C s
105 -2.653094 4 C s 56 -2.281219 2 C dyy
12 2.149375 1 C py 53 -2.114560 2 C dxx
106 2.024593 4 C px 10 -1.995271 1 C s
Vector 107 Occ=0.000000D+00 E= 1.500590D+00
MO Center= -7.9D-01, -7.7D-01, -6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.599196 4 C s 109 -3.577027 4 C s
156 3.324282 8 H s 166 -3.164406 9 H s
13 -2.816794 1 C pz 28 2.650068 1 C dyz
126 2.560143 5 H s 176 -2.492327 10 H s
122 -2.322549 4 C dyy 42 -2.068365 2 C pz
Vector 108 Occ=0.000000D+00 E= 1.515923D+00
MO Center= -5.5D-01, -4.8D-01, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.382914 1 C s 39 -6.739879 2 C s
6 -5.490206 1 C s 14 -5.007330 1 C s
29 -4.878416 1 C dzz 27 -3.530094 1 C dyy
24 -3.327513 1 C dxx 35 3.215170 2 C s
166 2.941672 9 H s 156 2.916674 8 H s
Vector 109 Occ=0.000000D+00 E= 1.538496D+00
MO Center= 8.1D-03, -1.3D+00, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.439771 2 C s 39 -6.436896 2 C s
10 5.675799 1 C s 80 -3.255837 3 Cl s
6 -3.100513 1 C s 35 3.080538 2 C s
105 2.866238 4 C s 58 2.752899 2 C dzz
14 -2.597451 1 C s 126 -2.519095 5 H s
Vector 110 Occ=0.000000D+00 E= 1.585758D+00
MO Center= -3.6D-01, -6.0D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.586224 4 C s 39 -8.491349 2 C s
109 -7.236415 4 C s 43 6.043721 2 C s
10 5.674059 1 C s 14 3.794946 1 C s
53 2.889933 2 C dxx 124 -2.728849 4 C dzz
157 -2.737980 8 H s 35 2.700473 2 C s
Vector 111 Occ=0.000000D+00 E= 1.598652D+00
MO Center= -5.0D-01, -5.9D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.601115 2 C s 10 -5.865976 1 C s
43 -3.872258 2 C s 56 -3.044591 2 C dyy
109 2.816605 4 C s 35 -2.638771 2 C s
58 -2.619242 2 C dzz 26 -2.282112 1 C dxz
53 -2.237072 2 C dxx 167 1.920956 9 H s
Vector 112 Occ=0.000000D+00 E= 1.619445D+00
MO Center= -9.0D-01, -4.1D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.055352 2 C s 105 -6.805653 4 C s
10 5.743518 1 C s 39 3.282375 2 C s
109 -2.872046 4 C s 176 -2.787890 10 H s
80 -2.732127 3 Cl s 157 -2.664833 8 H s
55 -2.480946 2 C dxz 177 -2.338708 10 H s
Vector 113 Occ=0.000000D+00 E= 1.636638D+00
MO Center= -8.7D-01, -3.8D-01, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.310735 2 C s 43 -10.204779 2 C s
14 10.127230 1 C s 35 -6.061256 2 C s
58 -4.932268 2 C dzz 176 4.861651 10 H s
105 -4.004317 4 C s 56 -3.728484 2 C dyy
53 -3.406741 2 C dxx 6 3.301708 1 C s
Vector 114 Occ=0.000000D+00 E= 1.739398D+00
MO Center= -4.3D-01, -8.0D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.029626 3 Cl s 10 4.976421 1 C s
136 -4.629955 6 H s 6 -4.477388 1 C s
109 4.272451 4 C s 27 -3.913309 1 C dyy
119 3.851453 4 C dxx 39 -3.737237 2 C s
146 3.191776 7 H s 43 -2.871014 2 C s
Vector 115 Occ=0.000000D+00 E= 1.762031D+00
MO Center= -6.6D-02, -5.1D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.139126 3 Cl s 14 4.898197 1 C s
64 4.682014 3 Cl s 126 -4.107735 5 H s
43 3.736680 2 C s 101 3.628195 4 C s
54 2.946461 2 C dxy 123 -2.627388 4 C dyz
53 -2.566096 2 C dxx 25 2.499695 1 C dxy
Vector 116 Occ=0.000000D+00 E= 1.828113D+00
MO Center= 2.8D-01, 3.7D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.646584 3 Cl s 39 -5.673459 2 C s
80 -5.397990 3 Cl s 90 -4.426037 3 Cl dxx
93 -4.425151 3 Cl dyy 95 -4.441335 3 Cl dzz
35 2.930606 2 C s 53 2.701078 2 C dxx
136 2.488481 6 H s 58 2.331728 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.355042D+00
MO Center= 3.9D-01, 8.0D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.031050 4 C s 14 -1.679123 1 C s
74 -1.618187 3 Cl px 71 1.453501 3 Cl px
75 1.254124 3 Cl py 72 -1.130914 3 Cl py
43 -1.031061 2 C s 77 0.949839 3 Cl px
78 -0.808343 3 Cl py 44 -0.741746 2 C px
Vector 118 Occ=0.000000D+00 E= 2.373722D+00
MO Center= 4.6D-01, 9.2D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.585373 2 C s 39 -2.849500 2 C s
76 1.597270 3 Cl pz 73 -1.433382 3 Cl pz
80 -1.264715 3 Cl s 109 -1.229554 4 C s
74 -1.188419 3 Cl px 10 1.143892 1 C s
14 -1.106526 1 C s 105 1.106830 4 C s
Vector 119 Occ=0.000000D+00 E= 2.457030D+00
MO Center= 4.1D-01, 7.8D-01, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.444054 2 C s 39 2.791840 2 C s
14 -2.741000 1 C s 10 -1.942158 1 C s
105 -1.707971 4 C s 109 -1.416096 4 C s
85 1.141358 3 Cl dxy 6 0.854514 1 C s
176 -0.753286 10 H s 46 0.733640 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.478456D+00
MO Center= 4.5D-01, 8.6D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.490109 2 C s 105 -2.031213 4 C s
109 -1.766258 4 C s 10 1.531686 1 C s
80 -1.154739 3 Cl s 46 0.903351 2 C pz
107 -0.890683 4 C py 14 0.830619 1 C s
40 0.808136 2 C px 86 -0.805453 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.491837D+00
MO Center= 4.3D-01, 7.3D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.954299 3 Cl s 75 1.550825 3 Cl py
42 1.354676 2 C pz 109 -1.330094 4 C s
76 1.269972 3 Cl pz 39 1.208835 2 C s
72 -1.169115 3 Cl py 45 -1.047699 2 C py
73 -0.932705 3 Cl pz 86 -0.811769 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.542400D+00
MO Center= 7.4D-02, 5.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.901088 2 C s 40 -1.489401 2 C px
10 -1.468372 1 C s 43 1.375909 2 C s
101 1.102716 4 C s 109 -1.096857 4 C s
156 1.089189 8 H s 86 1.062437 3 Cl dxz
126 -1.065381 5 H s 136 -1.007434 6 H s
Vector 123 Occ=0.000000D+00 E= 2.588847D+00
MO Center= 3.9D-01, 6.2D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.156498 2 C s 14 2.918973 1 C s
39 2.863709 2 C s 109 1.871355 4 C s
41 -1.204033 2 C py 46 1.152462 2 C pz
80 -0.980297 3 Cl s 177 0.947387 10 H s
126 0.940190 5 H s 105 -0.898467 4 C s
Vector 124 Occ=0.000000D+00 E= 2.647909D+00
MO Center= -1.0D+00, -2.3D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.661365 2 C s 176 2.747193 10 H s
39 -2.615044 2 C s 146 -2.601409 7 H s
109 -2.166903 4 C s 156 2.133896 8 H s
13 -1.993628 1 C pz 42 1.675822 2 C pz
166 -1.636402 9 H s 14 -1.532292 1 C s
Vector 125 Occ=0.000000D+00 E= 2.741439D+00
MO Center= 2.2D-01, 1.7D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.497736 3 Cl s 43 -3.658835 2 C s
39 -3.073989 2 C s 136 -1.916705 6 H s
14 1.710290 1 C s 94 1.413239 3 Cl dyz
42 -1.343791 2 C pz 90 -1.334219 3 Cl dxx
166 1.313646 9 H s 88 -1.151642 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754403D+00
MO Center= -2.3D-01, -4.6D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.474660 3 Cl s 109 4.309872 4 C s
43 -2.949418 2 C s 136 2.729910 6 H s
166 -2.723796 9 H s 39 -1.515378 2 C s
63 -1.408735 3 Cl s 45 1.395972 2 C py
41 -1.357866 2 C py 95 -1.271789 3 Cl dzz
Vector 127 Occ=0.000000D+00 E= 2.788417D+00
MO Center= 1.1D-01, -1.4D+00, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.004340 5 H s 109 1.889603 4 C s
128 -1.521793 5 H s 14 1.329718 1 C s
108 -1.323589 4 C pz 125 -1.329725 5 H s
110 -1.244682 4 C px 101 -1.226166 4 C s
43 -1.085825 2 C s 106 1.018729 4 C px
Vector 128 Occ=0.000000D+00 E= 2.861409D+00
MO Center= -2.6D-01, -4.0D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.167985 7 H s 136 3.087349 6 H s
43 2.530833 2 C s 14 -2.455141 1 C s
12 1.840803 1 C py 106 -1.800748 4 C px
39 -1.478442 2 C s 110 1.236178 4 C px
10 1.084118 1 C s 148 1.072525 7 H s
Vector 129 Occ=0.000000D+00 E= 2.896668D+00
MO Center= 1.9D-01, -9.7D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.923096 10 H s 10 -2.536848 1 C s
14 2.033736 1 C s 166 1.726211 9 H s
40 -1.318392 2 C px 104 1.107373 4 C pz
126 -1.063293 5 H s 136 1.011038 6 H s
184 0.873518 10 H pz 57 0.868211 2 C dyz
Vector 130 Occ=0.000000D+00 E= 2.935935D+00
MO Center= -2.2D-01, -3.4D-01, -5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.413161 10 H s 156 -2.354122 8 H s
42 1.939004 2 C pz 35 -1.704359 2 C s
41 -1.670214 2 C py 136 -1.558169 6 H s
178 -1.481686 10 H s 46 -1.322969 2 C pz
105 -1.323532 4 C s 184 1.305541 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.998035D+00
MO Center= -3.7D-01, -9.8D-01, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.280886 1 C s 43 -5.279241 2 C s
166 2.893419 9 H s 156 2.179481 8 H s
109 2.018162 4 C s 126 1.954412 5 H s
101 -1.900102 4 C s 6 -1.880670 1 C s
136 1.786151 6 H s 146 1.526980 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047564D+00
MO Center= -5.0D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.811975 1 C s 156 -2.761606 8 H s
126 1.945149 5 H s 166 -1.344562 9 H s
105 -1.330197 4 C s 106 0.959637 4 C px
123 0.926732 4 C dyz 164 0.926700 8 H pz
36 0.869596 2 C px 122 -0.836557 4 C dyy
Vector 133 Occ=0.000000D+00 E= 3.157116D+00
MO Center= -5.8D-01, -5.4D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.533593 7 H s 136 1.760704 6 H s
10 -1.626435 1 C s 43 -1.341274 2 C s
12 -1.200450 1 C py 105 -1.127334 4 C s
109 1.083905 4 C s 25 0.768582 1 C dxy
120 0.764967 4 C dxy 64 0.709303 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.212489D+00
MO Center= -1.2D+00, -4.6D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.978638 2 C s 166 -2.300363 9 H s
156 1.458638 8 H s 28 1.299630 1 C dyz
13 -1.292718 1 C pz 176 1.160562 10 H s
26 1.145671 1 C dxz 80 -1.001885 3 Cl s
17 0.902762 1 C pz 42 0.830080 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.251572D+00
MO Center= -8.9D-01, -3.9D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.968454 2 C s 109 -1.654331 4 C s
156 1.490901 8 H s 14 -1.435638 1 C s
39 -1.304021 2 C s 146 -1.107169 7 H s
126 0.926359 5 H s 176 -0.924001 10 H s
58 0.915654 2 C dzz 26 0.840592 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.327070D+00
MO Center= 1.9D-01, -1.4D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.491300 2 C s 126 1.988895 5 H s
10 -1.336196 1 C s 120 -1.187076 4 C dxy
121 1.190926 4 C dxz 115 -0.965170 4 C dxz
146 0.932085 7 H s 123 0.909680 4 C dyz
80 -0.806385 3 Cl s 117 -0.772210 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.362733D+00
MO Center= 3.3D-01, -1.4D+00, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.450738 1 C s 39 -2.186323 2 C s
40 1.576638 2 C px 120 -1.479612 4 C dxy
43 -1.461261 2 C s 109 1.452964 4 C s
106 -1.289220 4 C px 176 -1.277070 10 H s
42 -1.182458 2 C pz 114 1.049962 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.387089D+00
MO Center= -1.1D-02, -4.0D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.838692 2 C s 109 -2.296517 4 C s
35 1.927991 2 C s 53 1.671409 2 C dxx
41 -1.649101 2 C py 64 1.639742 3 Cl s
101 -1.611847 4 C s 10 -1.541763 1 C s
126 1.519320 5 H s 40 -1.500141 2 C px
Vector 139 Occ=0.000000D+00 E= 3.423982D+00
MO Center= -7.3D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.854944 1 C s 39 -3.395073 2 C s
11 2.521818 1 C px 6 -2.442065 1 C s
43 -2.082073 2 C s 109 1.971804 4 C s
146 1.928171 7 H s 29 -1.895488 1 C dzz
40 1.828799 2 C px 27 -1.740213 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.449197D+00
MO Center= 1.0D-01, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.850356 4 C s 10 -1.800572 1 C s
39 -1.753739 2 C s 109 -1.542355 4 C s
137 1.261801 6 H s 42 -1.221015 2 C pz
126 -1.064462 5 H s 35 1.038352 2 C s
14 -0.953445 1 C s 110 -0.895389 4 C px
Vector 141 Occ=0.000000D+00 E= 3.488749D+00
MO Center= -1.7D-01, -9.0D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.694472 4 C s 6 1.563403 1 C s
146 -1.277491 7 H s 27 1.222313 1 C dyy
156 -1.062743 8 H s 101 -0.988714 4 C s
53 -0.974340 2 C dxx 109 0.969551 4 C s
43 -0.959514 2 C s 124 -0.950712 4 C dzz
Vector 142 Occ=0.000000D+00 E= 3.515840D+00
MO Center= -3.9D-01, -7.3D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.254123 2 C s 41 2.050712 2 C py
42 -1.922938 2 C pz 136 -1.884633 6 H s
109 -1.862968 4 C s 101 1.837915 4 C s
176 -1.419441 10 H s 40 -1.293082 2 C px
119 1.224659 4 C dxx 126 -1.203329 5 H s
Vector 143 Occ=0.000000D+00 E= 3.529533D+00
MO Center= -5.1D-01, -4.8D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.423353 2 C s 10 -3.603724 1 C s
40 -2.937694 2 C px 11 -2.363536 1 C px
43 -2.088652 2 C s 14 1.553037 1 C s
105 -1.459349 4 C s 24 -1.372144 1 C dxx
36 -1.215719 2 C px 53 1.145413 2 C dxx
Vector 144 Occ=0.000000D+00 E= 3.537241D+00
MO Center= -8.8D-01, -4.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.859175 2 C pz 176 1.740999 10 H s
26 -1.443736 1 C dxz 57 1.302075 2 C dyz
35 -1.167387 2 C s 13 -1.156697 1 C pz
28 1.073728 1 C dyz 12 -0.999675 1 C py
20 0.953043 1 C dxz 53 -0.941565 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.570216D+00
MO Center= -8.1D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.980211 8 H s 9 1.817905 1 C pz
57 -1.794943 2 C dyz 10 -1.415083 1 C s
105 1.329415 4 C s 40 -1.024564 2 C px
126 1.023241 5 H s 164 0.998082 8 H pz
176 -0.973330 10 H s 11 -0.953425 1 C px
Vector 146 Occ=0.000000D+00 E= 3.595216D+00
MO Center= -1.6D-01, -5.8D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.668199 2 C s 109 3.185693 4 C s
43 -2.677288 2 C s 105 -2.497441 4 C s
41 -2.091244 2 C py 176 1.795497 10 H s
58 -1.504674 2 C dzz 45 1.478926 2 C py
42 1.447626 2 C pz 38 1.309454 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.645759D+00
MO Center= -2.0D-01, -4.8D-01, -4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.666241 2 C dxz 105 -2.638800 4 C s
39 2.459415 2 C s 156 2.308830 8 H s
176 2.258686 10 H s 54 -1.824195 2 C dxy
6 -1.636194 1 C s 107 -1.566609 4 C py
109 1.483952 4 C s 166 1.491126 9 H s
Vector 148 Occ=0.000000D+00 E= 3.667139D+00
MO Center= -1.8D-01, -6.4D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.310644 2 C s 105 -3.232268 4 C s
39 2.807141 2 C s 6 2.431340 1 C s
107 -2.401019 4 C py 176 -2.325984 10 H s
40 2.150392 2 C px 14 -2.084740 1 C s
166 -1.952221 9 H s 156 -1.883137 8 H s
Vector 149 Occ=0.000000D+00 E= 3.692011D+00
MO Center= -1.1D+00, -3.7D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.002405 9 H s 9 2.906331 1 C pz
156 -2.902949 8 H s 28 -2.359685 1 C dyz
43 2.345723 2 C s 13 2.319674 1 C pz
176 1.993728 10 H s 57 1.981023 2 C dyz
105 -1.766296 4 C s 39 1.734912 2 C s
Vector 150 Occ=0.000000D+00 E= 3.712370D+00
MO Center= -7.4D-01, -5.0D-01, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.024523 7 H s 43 2.828118 2 C s
126 -2.840362 5 H s 8 -2.584094 1 C py
166 -2.169077 9 H s 12 -1.809483 1 C py
109 -1.718948 4 C s 55 1.688334 2 C dxz
25 1.615711 1 C dxy 101 1.402719 4 C s
Vector 151 Occ=0.000000D+00 E= 3.739435D+00
MO Center= -3.0D-01, -6.4D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.340005 2 C s 14 -3.724782 1 C s
109 -3.128031 4 C s 101 2.834805 4 C s
176 -2.538084 10 H s 136 -2.476255 6 H s
119 2.295294 4 C dxx 58 2.059436 2 C dzz
126 -2.048572 5 H s 54 1.847638 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.817198D+00
MO Center= -1.6D+00, -4.8D-01, -6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.944779 7 H s 54 -0.736612 2 C dxy
136 -0.730217 6 H s 120 -0.683353 4 C dxy
14 0.652540 1 C s 119 0.651406 4 C dxx
151 -0.628464 7 H pz 160 0.567661 8 H py
154 0.557674 7 H pz 170 -0.550709 9 H py
Vector 153 Occ=0.000000D+00 E= 3.854135D+00
MO Center= -2.7D-01, -1.1D+00, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.184281 6 H s 102 -2.733037 4 C px
146 -2.191354 7 H s 120 2.179712 4 C dxy
43 -2.168576 2 C s 119 -2.063056 4 C dxx
109 2.027995 4 C s 123 -1.718546 4 C dyz
126 -1.575798 5 H s 39 1.519527 2 C s
Vector 154 Occ=0.000000D+00 E= 3.943548D+00
MO Center= -6.1D-01, -1.1D+00, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.573526 2 C s 14 -1.125657 1 C s
39 1.108131 2 C s 136 1.072739 6 H s
25 -0.846384 1 C dxy 102 -0.842108 4 C px
119 -0.791921 4 C dxx 176 -0.768620 10 H s
105 -0.648353 4 C s 8 0.599961 1 C py
Vector 155 Occ=0.000000D+00 E= 3.976010D+00
MO Center= -5.8D-01, -7.1D-01, -6.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.754364 1 C s 109 -1.538035 4 C s
11 -1.473795 1 C px 105 1.207250 4 C s
157 -1.072346 8 H s 40 -1.060653 2 C px
57 1.037650 2 C dyz 136 -1.017366 6 H s
110 0.926112 4 C px 7 -0.902664 1 C px
Vector 156 Occ=0.000000D+00 E= 4.009249D+00
MO Center= 7.5D-01, -1.7D+00, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.051908 2 C s 39 1.521408 2 C s
64 -0.900249 3 Cl s 141 0.897254 6 H pz
10 -0.809603 1 C s 144 -0.784434 6 H pz
80 -0.666550 3 Cl s 121 0.648174 4 C dxz
127 -0.603777 5 H s 108 0.571682 4 C pz
Vector 157 Occ=0.000000D+00 E= 4.020356D+00
MO Center= 1.5D-01, -1.7D+00, 9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.686562 2 C s 80 -1.374246 3 Cl s
109 -1.036592 4 C s 14 -1.022962 1 C s
39 -0.816605 2 C s 46 0.801973 2 C pz
121 -0.793667 4 C dxz 120 -0.690156 4 C dxy
44 -0.645129 2 C px 131 0.647902 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.045003D+00
MO Center= -7.5D-01, -6.8D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.350313 1 C s 42 -1.284426 2 C pz
43 -1.276717 2 C s 176 -1.099566 10 H s
136 -1.027587 6 H s 105 0.989218 4 C s
46 -0.981515 2 C pz 39 -0.860532 2 C s
64 0.853434 3 Cl s 177 -0.846465 10 H s
Vector 159 Occ=0.000000D+00 E= 4.060159D+00
MO Center= -9.2D-01, -4.9D-01, -5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.988609 1 C s 43 -1.763816 2 C s
11 -1.174904 1 C px 39 -1.113333 2 C s
105 0.897952 4 C s 147 -0.887526 7 H s
44 0.823320 2 C px 106 -0.824557 4 C px
41 0.799100 2 C py 146 -0.782659 7 H s
Vector 160 Occ=0.000000D+00 E= 4.095382D+00
MO Center= -3.8D-01, -7.2D-02, -9.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.257131 2 C s 39 -1.572139 2 C s
41 1.517833 2 C py 14 -1.335429 1 C s
105 1.274174 4 C s 40 1.109668 2 C px
136 -1.053984 6 H s 64 -0.864022 3 Cl s
166 0.842879 9 H s 119 0.827568 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118144D+00
MO Center= -5.7D-01, -7.2D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.873424 2 C s 105 -1.780039 4 C s
107 -1.097073 4 C py 13 1.065527 1 C pz
101 0.901722 4 C s 157 -0.871546 8 H s
14 0.848021 1 C s 151 0.653011 7 H pz
154 -0.650019 7 H pz 35 -0.644198 2 C s
Vector 162 Occ=0.000000D+00 E= 4.133743D+00
MO Center= -4.4D-01, -4.1D-02, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.774817 4 C s 41 1.354216 2 C py
42 -1.144372 2 C pz 10 -0.965894 1 C s
182 0.907426 10 H px 40 -0.896037 2 C px
179 -0.870378 10 H px 43 -0.779845 2 C s
46 -0.722953 2 C pz 36 0.697706 2 C px
Vector 163 Occ=0.000000D+00 E= 4.147664D+00
MO Center= -1.3D+00, -3.8D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.233660 2 C s 12 1.074761 1 C py
41 -0.841238 2 C py 14 -0.829609 1 C s
163 -0.814592 8 H py 10 0.796876 1 C s
40 0.798705 2 C px 160 0.799212 8 H py
28 0.778064 1 C dyz 13 0.719439 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.202446D+00
MO Center= -4.8D-01, -1.2D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.052789 2 C s 105 -2.233769 4 C s
10 -1.504671 1 C s 107 -1.453603 4 C py
106 1.087060 4 C px 12 1.039741 1 C py
40 -0.992789 2 C px 35 -0.969588 2 C s
41 -0.959039 2 C py 101 0.647805 4 C s
Vector 165 Occ=0.000000D+00 E= 4.288473D+00
MO Center= -5.0D-01, -9.1D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.395756 2 C s 105 -2.805734 4 C s
10 -2.041751 1 C s 43 1.828254 2 C s
126 1.583382 5 H s 11 -1.444393 1 C px
121 1.322798 4 C dxz 103 1.213388 4 C py
136 1.154999 6 H s 37 0.911531 2 C py
Vector 166 Occ=0.000000D+00 E= 4.307573D+00
MO Center= -1.1D+00, -6.0D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.122919 2 C s 64 -2.040669 3 Cl s
109 -2.038442 4 C s 136 1.960324 6 H s
14 1.939626 1 C s 10 1.926043 1 C s
39 1.643300 2 C s 119 -1.478398 4 C dxx
146 -1.258418 7 H s 156 -1.226593 8 H s
Vector 167 Occ=0.000000D+00 E= 4.562622D+00
MO Center= -2.6D-01, -7.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.055726 2 C s 64 3.452417 3 Cl s
80 -3.452859 3 Cl s 14 2.784078 1 C s
63 2.027612 3 Cl s 93 -1.388749 3 Cl dyy
95 -1.358405 3 Cl dzz 90 -1.312390 3 Cl dxx
62 -1.122536 3 Cl s 105 1.100615 4 C s
Vector 168 Occ=0.000000D+00 E= 4.605610D+00
MO Center= 4.3D-01, 7.2D-01, 6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.796214 3 Cl s 63 6.617851 3 Cl s
90 -4.185033 3 Cl dxx 93 -4.128189 3 Cl dyy
95 -4.111877 3 Cl dzz 43 -3.774254 2 C s
109 3.618035 4 C s 62 -3.571584 3 Cl s
84 -3.102520 3 Cl dxx 87 -3.112308 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.836181D+00
MO Center= -2.2D-01, -8.4D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.122936 2 C s 36 -1.551354 2 C px
7 -1.377385 1 C px 80 -1.186058 3 Cl s
40 -1.104287 2 C px 64 1.105627 3 Cl s
103 0.967041 4 C py 24 -0.930369 1 C dxx
39 -0.913144 2 C s 6 -0.908376 1 C s
Vector 170 Occ=0.000000D+00 E= 4.964213D+00
MO Center= 1.5D-02, -7.4D-01, -6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.935212 2 C s 14 -1.964917 1 C s
103 -1.224058 4 C py 109 -1.216652 4 C s
37 -1.170460 2 C py 56 1.013201 2 C dyy
101 -1.010679 4 C s 38 0.979142 2 C pz
177 -0.959802 10 H s 10 0.936498 1 C s
Vector 171 Occ=0.000000D+00 E= 4.996631D+00
MO Center= 4.3D-03, -1.2D+00, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.033566 4 C px 110 -1.010754 4 C px
137 0.977463 6 H s 9 0.844914 1 C pz
139 0.837761 6 H px 156 -0.764318 8 H s
46 -0.688595 2 C pz 127 -0.690543 5 H s
138 0.621145 6 H s 113 0.581315 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.035407D+00
MO Center= -1.3D+00, -6.6D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.256390 9 H s 109 -1.192846 4 C s
8 1.105141 1 C py 22 -1.081052 1 C dyz
126 -1.066381 5 H s 64 -0.972251 3 Cl s
9 0.933853 1 C pz 176 0.798071 10 H s
55 0.758704 2 C dxz 19 -0.720690 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.051999D+00
MO Center= -1.2D+00, -3.7D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.685552 2 C s 109 -2.187642 4 C s
146 -1.160311 7 H s 8 1.107129 1 C py
54 1.001803 2 C dxy 9 -0.991736 1 C pz
14 -0.914984 1 C s 156 0.797980 8 H s
39 -0.780079 2 C s 55 -0.769124 2 C dxz
Vector 174 Occ=0.000000D+00 E= 8.713136D+00
MO Center= 2.8D-01, -9.6D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.088004 2 C s 101 5.343968 4 C s
43 -4.432878 2 C s 35 3.909550 2 C s
105 3.457649 4 C s 116 -2.353491 4 C dyy
113 -2.340612 4 C dxx 118 -2.333887 4 C dzz
50 -2.277369 2 C dyy 56 -2.266261 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.794528D+00
MO Center= -1.1D+00, -4.6D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.958051 1 C s 6 5.771803 1 C s
39 3.706124 2 C s 105 -3.354981 4 C s
18 -2.763570 1 C dxx 21 -2.757719 1 C dyy
23 -2.766164 1 C dzz 35 2.302178 2 C s
27 -2.235389 1 C dyy 24 -2.177676 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840046D+00
MO Center= -2.5D-01, -7.5D-01, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.485181 2 C s 10 -5.011176 1 C s
105 -4.963613 4 C s 101 -3.746000 4 C s
35 3.467179 2 C s 6 -3.082310 1 C s
52 -1.972410 2 C dzz 50 -1.942360 2 C dyy
58 -1.950787 2 C dzz 47 -1.910702 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441467D+01
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.028429 3 Cl s 63 4.803540 3 Cl s
61 -3.153965 3 Cl s 84 -2.579920 3 Cl dxx
87 -2.582482 3 Cl dyy 89 -2.582173 3 Cl dzz
90 -2.008945 3 Cl dxx 93 -1.996370 3 Cl dyy
95 -1.995861 3 Cl dzz 80 -1.475073 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613673D+01
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.470021 3 Cl py 66 2.448678 3 Cl py
70 -2.315187 3 Cl pz 67 -2.295399 3 Cl pz
72 -1.757871 3 Cl py 73 1.650160 3 Cl pz
43 -1.605404 2 C s 109 1.132053 4 C s
75 0.960876 3 Cl py 76 -0.903508 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.616254D+01
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.162768 3 Cl px 65 3.136250 3 Cl px
71 -2.255651 3 Cl px 70 -1.353842 3 Cl pz
67 -1.342638 3 Cl pz 74 1.236938 3 Cl px
73 0.967930 3 Cl pz 39 0.754326 2 C s
43 -0.683378 2 C s 77 -0.576112 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.724328D+01
MO Center= 5.0D-01, 9.2D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.466187 3 Cl py 69 2.462382 3 Cl py
67 2.252425 3 Cl pz 70 2.248648 3 Cl pz
39 2.093308 2 C s 72 -1.914829 3 Cl py
73 -1.752388 3 Cl pz 43 -1.388030 2 C s
75 1.387724 3 Cl py 76 1.280288 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463744D+01
MO Center= 4.3D-01, -1.3D+00, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.977366 4 C s 39 5.584129 2 C s
101 5.599676 4 C s 97 -3.977749 4 C s
43 -3.838357 2 C s 14 2.530463 1 C s
116 -2.418619 4 C dyy 118 -2.409384 4 C dzz
113 -2.381128 4 C dxx 96 2.259305 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497654D+01
MO Center= -1.2D+00, -3.8D-01, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.173574 1 C s 6 5.355712 1 C s
39 4.467092 2 C s 2 -4.025247 1 C s
105 -3.209037 4 C s 18 -2.463558 1 C dxx
24 -2.468425 1 C dxx 21 -2.429836 1 C dyy
23 -2.440946 1 C dzz 27 -2.378454 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535467D+01
MO Center= -2.6D-01, -4.8D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.951396 2 C s 10 -5.881956 1 C s
105 -4.722222 4 C s 35 3.836872 2 C s
31 -3.716322 2 C s 43 -3.444730 2 C s
58 -2.876753 2 C dzz 53 -2.727885 2 C dxx
56 -2.738401 2 C dyy 109 2.638140 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214173D+02
MO Center= 5.1D-01, 9.5D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764374 3 Cl s
59 -1.555374 3 Cl s 64 1.155158 3 Cl s
63 1.090943 3 Cl s 62 0.778577 3 Cl s
84 -0.619348 3 Cl dxx 87 -0.619840 3 Cl dyy
89 -0.619782 3 Cl dzz 90 -0.456076 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 1.000 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.982 0.984 0.961 0.991 0.948 0.985 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.904 0.983 0.991 0.986 0.972 0.984 0.886 0.856 0.982 0.903
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 38 39 40
overlap 0.874 0.897 0.921 0.688 0.622 0.721 0.852 0.602 0.916 0.735
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.682 0.925 0.836 0.831 0.992 0.972 0.987 0.991 0.981 0.985
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.993 0.992 0.967 0.970 0.996 0.983 0.971 0.992 0.991 0.992
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 70
overlap 0.987 0.927 0.925 0.917 0.990 0.890 0.893 0.818 0.788 0.823
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 75 74 76 77 78 79 80
overlap 0.808 0.928 0.975 0.822 0.827 0.969 0.984 0.998 0.999 0.997
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.989 0.993 0.988 0.992 0.976 0.991 0.982 0.976 0.990 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 0.993 0.999 0.991 0.989 0.992 0.990 0.996 0.992 0.957 0.957
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 0.998 0.997 0.993 0.996 0.906 0.916 0.934 0.934 0.917
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.902 0.969 0.987 0.988 0.988 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.986 0.982 0.978 0.887 0.866 0.972
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.965 0.997 0.994 0.983 0.969 0.964 0.971 0.890 0.878 0.889
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.799 0.887 0.944 0.917 0.920 0.906 0.876 0.898 0.981 0.977
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.980 0.998 0.996 0.983 0.745 0.974 0.734 0.960 0.994 0.969
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.951 0.999 0.981 0.973 0.904 0.911 0.970 0.981 0.977 0.667
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.712 0.907 0.934 0.955 0.932 0.936 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.03135696 y = 0.05050470 z = 0.21217672
moments of inertia (a.u.)
------------------
372.670894936172 -39.249702948909 -88.314754102870
-39.249702948909 309.047540706203 -111.373048400376
-88.314754102870 -111.373048400376 461.747804450233
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.305175 0.770608 1.736923 -2.812705
1 0 1 0 -0.592267 2.713366 0.159914 -3.465547
1 0 0 1 -0.535672 -2.508614 -2.795756 4.768698
2 2 0 0 -23.786135 -74.618864 -72.948246 123.780975
2 1 1 0 -0.561909 -7.629722 -9.921676 16.989488
2 1 0 1 -0.361670 -24.000437 -23.900770 47.539537
2 0 2 0 -24.825844 -91.462106 -81.023808 147.660069
2 0 1 1 -0.992385 -28.943008 -26.520705 54.471328
2 0 0 2 -24.621828 -45.647311 -43.430391 64.455875
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942455 -0.571262 -1.030775 0.001102 0.000743 0.000110
2 C -0.085337 -0.554591 -0.982964 -0.001218 0.000906 -0.000216
3 Cl 0.957030 1.788085 1.418441 0.000089 -0.001537 -0.000313
4 C 1.042300 -2.991304 -0.298373 -0.001323 0.001023 -0.000998
5 H 0.037885 -4.243058 0.964615 0.000741 -0.000462 0.000439
6 H 3.031848 -3.332279 -0.590828 0.000501 -0.000687 0.001176
7 H -3.701670 1.270639 -1.537988 -0.000628 -0.000311 -0.000404
8 H -3.667903 -1.099015 0.825166 0.000192 0.000090 0.001014
9 H -3.583442 -1.960685 -2.415418 0.000182 -0.000398 -0.000353
10 H 0.714010 0.204353 -2.717674 0.000361 0.000632 -0.000454
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.91 |
----------------------------------------
| WALL | 0.06 | 35.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -578.04830817 -1.8D-04 0.00121 0.00043 0.04063 0.11131 3776.4
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 1.51216 -0.00085
2 Stretch 1 7 1.08788 0.00005
3 Stretch 1 8 1.09084 0.00082
4 Stretch 1 9 1.09203 0.00045
5 Stretch 2 3 1.85902 -0.00121
6 Stretch 2 4 1.46629 0.00023
7 Stretch 2 10 1.08761 0.00076
8 Stretch 4 5 1.08072 0.00019
9 Stretch 4 6 1.07933 0.00044
10 Bend 1 2 3 108.17953 0.00044
11 Bend 1 2 4 113.94746 -0.00043
12 Bend 1 2 10 112.14152 0.00021
13 Bend 2 1 7 111.60149 0.00064
14 Bend 2 1 8 109.77316 -0.00044
15 Bend 2 1 9 109.00897 -0.00031
16 Bend 2 4 5 119.44885 0.00023
17 Bend 2 4 6 120.56756 0.00042
18 Bend 3 2 4 107.26502 -0.00050
19 Bend 3 2 10 102.43352 0.00000
20 Bend 4 2 10 112.02340 0.00029
21 Bend 5 4 6 117.77136 -0.00070
22 Bend 7 1 8 108.75664 -0.00003
23 Bend 7 1 9 108.84341 -0.00015
24 Bend 8 1 9 108.80906 0.00029
25 Torsion 1 2 4 5 -30.66867 -0.00001
26 Torsion 1 2 4 6 166.60254 0.00031
27 Torsion 3 2 1 7 60.56590 0.00044
28 Torsion 3 2 1 8 -60.08802 0.00036
29 Torsion 3 2 1 9 -179.18070 0.00045
30 Torsion 3 2 4 5 89.03564 -0.00007
31 Torsion 3 2 4 6 -73.69315 0.00026
32 Torsion 4 2 1 7 179.75250 -0.00015
33 Torsion 4 2 1 8 59.09859 -0.00024
34 Torsion 4 2 1 9 -59.99410 -0.00014
35 Torsion 5 4 2 10 -159.31472 -0.00020
36 Torsion 6 4 2 10 37.95649 0.00013
37 Torsion 7 1 2 10 -51.66144 0.00008
38 Torsion 8 1 2 10 -172.31536 -0.00001
39 Torsion 9 1 2 10 68.59196 0.00008
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3775.4
Time prior to 1st pass: 3775.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0482451473 -7.34D+02 1.45D-04 1.82D-04 3797.8
1.08D-04 1.25D-04
d= 0,ls=0.0,diis 2 -578.0483743922 -1.29D-04 4.07D-05 6.71D-06 3820.2
3.79D-05 9.47D-06
d= 0,ls=0.0,diis 3 -578.0483884446 -1.41D-05 1.63D-05 9.55D-07 3842.6
1.49D-05 2.29D-06
d= 0,ls=0.0,diis 4 -578.0483911820 -2.74D-06 9.23D-06 6.05D-07 3865.1
9.09D-06 8.05D-07
d= 0,ls=0.0,diis 5 -578.0483920087 -8.27D-07 2.77D-06 5.75D-08 3887.5
2.79D-06 7.02D-08
Total DFT energy = -578.048392008660
One electron energy = -1102.951328481511
Coulomb energy = 415.322740371074
Exchange-Corr. energy = -46.665044801849
Nuclear repulsion energy = 156.245240903626
Numeric. integr. density = 40.999992562503
Total iterative time = 112.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026537D+02
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061561D+01
MO Center= -4.4D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453163 2 C s
39 0.072730 2 C s 43 -0.026816 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056917D+01
MO Center= 5.5D-01, -1.6D+00, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566437 4 C s 97 0.453594 4 C s
105 0.048966 4 C s 101 0.031450 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054764D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453577 1 C s
10 0.053015 1 C s 6 0.030801 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795388D+00
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498404 3 Cl s
60 -0.327517 3 Cl s 59 -0.121973 3 Cl s
64 0.025032 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521583D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.925768 3 Cl py 67 0.779691 3 Cl pz
65 0.261952 3 Cl px 69 0.250982 3 Cl py
70 0.211380 3 Cl pz 68 0.071022 3 Cl px
72 0.034179 3 Cl py 73 0.029068 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.514125D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.756313 3 Cl py 65 0.734732 3 Cl px
67 0.650679 3 Cl pz 69 -0.204930 3 Cl py
68 0.199085 3 Cl px 70 0.176309 3 Cl pz
72 -0.027088 3 Cl py 71 0.026557 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.513733D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962617 3 Cl px 67 -0.709235 3 Cl pz
66 0.324965 3 Cl py 68 0.260827 3 Cl px
70 -0.192168 3 Cl pz 69 0.088053 3 Cl py
71 0.034692 3 Cl px 73 -0.025588 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.658358D-01
MO Center= 8.8D-02, 6.4D-02, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.425391 3 Cl s 35 0.311656 2 C s
62 -0.248580 3 Cl s 101 0.168121 4 C s
6 0.148642 1 C s 64 0.137264 3 Cl s
61 -0.129304 3 Cl s 31 -0.108966 2 C s
105 0.090704 4 C s 80 0.089302 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581563D-01
MO Center= -1.0D-02, 5.3D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.498575 3 Cl s 62 -0.290581 3 Cl s
6 -0.217706 1 C s 101 -0.204916 4 C s
64 0.194585 3 Cl s 35 -0.166161 2 C s
61 -0.151453 3 Cl s 105 -0.099676 4 C s
109 -0.096297 4 C s 43 0.089486 2 C s
Vector 11 Occ=1.000000D+00 E=-7.961530D-01
MO Center= -5.1D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341963 4 C s 6 0.333236 1 C s
105 -0.166638 4 C s 10 0.129651 1 C s
97 0.119067 4 C s 2 -0.118156 1 C s
36 -0.098101 2 C px 1 -0.077162 1 C s
96 0.076913 4 C s 135 -0.069251 6 H s
Vector 12 Occ=1.000000D+00 E=-6.742181D-01
MO Center= -8.0D-02, -6.0D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336895 2 C s 101 -0.206569 4 C s
6 -0.158541 1 C s 63 -0.157885 3 Cl s
176 0.116949 10 H s 105 -0.111478 4 C s
175 0.111503 10 H s 31 -0.102587 2 C s
64 -0.097408 3 Cl s 103 0.096386 4 C py
Vector 13 Occ=1.000000D+00 E=-5.641345D-01
MO Center= -9.4D-04, -7.6D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.186636 2 C s 102 0.185501 4 C px
136 0.155584 6 H s 38 -0.146904 2 C pz
98 0.128827 4 C px 135 0.114644 6 H s
42 -0.108328 2 C pz 9 -0.098863 1 C pz
146 0.098697 7 H s 176 0.096724 10 H s
Vector 14 Occ=1.000000D+00 E=-5.237095D-01
MO Center= -6.5D-01, -2.3D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174083 1 C py 64 -0.154346 3 Cl s
166 -0.154432 9 H s 37 0.149141 2 C py
76 -0.139179 3 Cl pz 75 -0.129693 3 Cl py
4 0.118940 1 C py 9 0.118286 1 C pz
74 -0.117376 3 Cl px 165 -0.115902 9 H s
Vector 15 Occ=1.000000D+00 E=-5.111875D-01
MO Center= -2.4D-01, -9.5D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191579 4 C py 126 -0.167139 5 H s
36 0.143919 2 C px 156 0.132186 8 H s
99 0.129867 4 C py 125 -0.124111 5 H s
7 -0.122711 1 C px 75 -0.117864 3 Cl py
38 0.104225 2 C pz 9 0.102902 1 C pz
Vector 16 Occ=1.000000D+00 E=-4.557766D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.178754 2 C px 7 0.167560 1 C px
75 0.155195 3 Cl py 40 -0.139225 2 C px
102 0.131794 4 C px 9 0.123329 1 C pz
76 0.119357 3 Cl pz 136 0.119222 6 H s
104 -0.116915 4 C pz 32 -0.114873 2 C px
Vector 17 Occ=1.000000D+00 E=-4.473220D-01
MO Center= -8.6D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170993 1 C py 43 -0.160784 2 C s
76 0.159274 3 Cl pz 156 -0.156622 8 H s
146 0.143775 7 H s 12 0.141345 1 C py
37 -0.138631 2 C py 9 -0.129110 1 C pz
103 0.121805 4 C py 4 0.119182 1 C py
Vector 18 Occ=1.000000D+00 E=-4.370326D-01
MO Center= -5.8D-01, -2.7D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209681 3 Cl py 166 -0.149819 9 H s
9 0.139143 1 C pz 66 -0.134536 3 Cl py
8 0.132250 1 C py 102 -0.132573 4 C px
38 -0.118333 2 C pz 76 0.117041 3 Cl pz
13 0.111340 1 C pz 42 -0.109739 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.659095D-01
MO Center= 4.0D-01, 6.6D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.318690 3 Cl px 76 0.300658 3 Cl pz
75 -0.283364 3 Cl py 77 0.215365 3 Cl px
78 -0.205839 3 Cl py 65 -0.196006 3 Cl px
79 0.195918 3 Cl pz 67 -0.185537 3 Cl pz
66 0.174218 3 Cl py 71 0.148832 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.585956D-01
MO Center= 3.7D-01, 7.7D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.413745 3 Cl px 76 -0.299238 3 Cl pz
77 0.285652 3 Cl px 65 -0.254385 3 Cl px
79 -0.211175 3 Cl pz 71 0.194011 3 Cl px
67 0.183242 3 Cl pz 75 0.149247 3 Cl py
73 -0.139555 3 Cl pz 176 -0.134578 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862559D-01
MO Center= 4.9D-01, -1.1D+00, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.339424 4 C pz 104 0.308791 4 C pz
75 0.273485 3 Cl py 43 0.237966 2 C s
100 0.201862 4 C pz 107 0.202359 4 C py
80 -0.199770 3 Cl s 78 0.194248 3 Cl py
103 0.184385 4 C py 66 -0.162066 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.071175D-03
MO Center= -5.8D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.187469 1 C s 109 3.173059 4 C s
43 -2.101190 2 C s 178 -1.638587 10 H s
168 -1.546299 9 H s 128 -1.203794 5 H s
138 -1.095815 6 H s 44 1.031131 2 C px
46 -0.864154 2 C pz 148 -0.864045 7 H s
Vector 23 Occ=0.000000D+00 E= 1.339693D-02
MO Center= -4.5D-01, -1.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.111447 2 C s 14 -4.193242 1 C s
178 -3.357213 10 H s 128 2.203603 5 H s
109 -1.440430 4 C s 158 1.407161 8 H s
138 -0.868197 6 H s 168 0.778217 9 H s
45 0.753642 2 C py 110 0.712263 4 C px
Vector 24 Occ=0.000000D+00 E= 1.561288D-02
MO Center= 1.7D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.184934 1 C s 138 3.038370 6 H s
109 -2.960018 4 C s 148 -2.018974 7 H s
128 1.377376 5 H s 110 -1.081537 4 C px
168 -0.826021 9 H s 158 -0.796764 8 H s
43 -0.774044 2 C s 178 -0.629496 10 H s
Vector 25 Occ=0.000000D+00 E= 3.115909D-02
MO Center= -2.1D+00, -9.0D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.528031 9 H s 158 -2.463372 8 H s
43 2.405185 2 C s 148 -2.279052 7 H s
14 -1.241016 1 C s 16 1.182403 1 C py
17 1.106730 1 C pz 80 -0.807781 3 Cl s
44 -0.585675 2 C px 46 0.528916 2 C pz
Vector 26 Occ=0.000000D+00 E= 3.905869D-02
MO Center= -2.9D-02, -8.5D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.668100 2 C s 14 -4.718998 1 C s
138 4.580381 6 H s 128 -3.886699 5 H s
178 -3.701583 10 H s 109 -3.359272 4 C s
110 -2.139078 4 C px 148 1.973969 7 H s
80 -1.730809 3 Cl s 111 -1.454611 4 C py
Vector 27 Occ=0.000000D+00 E= 4.839132D-02
MO Center= -1.1D+00, -5.2D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199667 2 C s 109 -4.900990 4 C s
128 4.360487 5 H s 158 -4.169728 8 H s
148 3.857821 7 H s 138 -3.419392 6 H s
110 2.998214 4 C px 80 -2.298010 3 Cl s
46 2.168742 2 C pz 16 -1.998231 1 C py
Vector 28 Occ=0.000000D+00 E= 4.863414D-02
MO Center= 4.0D-01, 9.4D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.947448 4 C s 43 -5.163506 2 C s
80 -4.203562 3 Cl s 14 3.550330 1 C s
45 2.581025 2 C py 148 -2.373944 7 H s
46 1.999438 2 C pz 158 1.972771 8 H s
82 1.608808 3 Cl py 178 1.601831 10 H s
Vector 29 Occ=0.000000D+00 E= 7.407302D-02
MO Center= 2.5D-01, -4.2D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.118322 2 C s 109 -10.057301 4 C s
14 -8.527837 1 C s 178 3.809283 10 H s
168 -3.774276 9 H s 46 3.325130 2 C pz
15 -3.277799 1 C px 45 -3.017998 2 C py
111 -2.670604 4 C py 44 -2.489517 2 C px
Vector 30 Occ=0.000000D+00 E= 8.661045D-02
MO Center= -5.3D-01, -4.0D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.726202 4 C s 43 -5.488347 2 C s
45 4.718720 2 C py 111 2.792167 4 C py
158 -2.726766 8 H s 80 -2.392644 3 Cl s
16 -2.273367 1 C py 14 2.049092 1 C s
128 1.306408 5 H s 148 1.209570 7 H s
Vector 31 Occ=0.000000D+00 E= 9.011678D-02
MO Center= -6.1D-01, -5.0D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.824924 2 C s 14 -11.839910 1 C s
109 -5.541454 4 C s 44 -5.148458 2 C px
15 -4.687111 1 C px 178 2.283205 10 H s
80 -2.223349 3 Cl s 110 1.841848 4 C px
148 -1.792363 7 H s 46 1.734161 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.053607D-01
MO Center= -1.3D-01, 1.9D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.218407 2 C s 109 -11.559081 4 C s
14 -6.227298 1 C s 45 -4.825563 2 C py
111 -3.937684 4 C py 168 3.314495 9 H s
15 -2.599623 1 C px 17 2.410154 1 C pz
138 -2.247862 6 H s 158 -2.157877 8 H s
Vector 33 Occ=0.000000D+00 E= 1.108908D-01
MO Center= 1.5D-01, -3.0D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.827544 2 C s 14 -3.829225 1 C s
128 -3.417914 5 H s 44 -2.628137 2 C px
158 2.543368 8 H s 45 2.114735 2 C py
111 -2.109099 4 C py 80 -2.037679 3 Cl s
109 1.711388 4 C s 16 -1.295966 1 C py
Vector 34 Occ=0.000000D+00 E= 1.255246D-01
MO Center= -3.9D-01, -4.1D-02, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.835923 4 C s 43 -12.325329 2 C s
14 -11.489855 1 C s 44 -7.914677 2 C px
46 -7.943819 2 C pz 45 6.615844 2 C py
80 5.627619 3 Cl s 111 5.000623 4 C py
158 -4.978640 8 H s 17 4.610024 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.291299D-01
MO Center= 7.3D-01, -5.0D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.698814 1 C s 109 -7.581621 4 C s
43 7.300961 2 C s 44 7.280459 2 C px
80 -3.548477 3 Cl s 111 -2.936335 4 C py
112 2.528731 4 C pz 81 -2.187611 3 Cl px
128 -2.063022 5 H s 178 -1.814672 10 H s
Vector 36 Occ=0.000000D+00 E= 1.297962D-01
MO Center= -4.5D-01, -5.1D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.611369 1 C s 43 -8.885895 2 C s
44 8.419954 2 C px 111 -4.468360 4 C py
15 4.310948 1 C px 128 -4.018494 5 H s
109 -3.467040 4 C s 46 -3.336788 2 C pz
80 2.919054 3 Cl s 112 2.667863 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.324490D-01
MO Center= 1.5D-01, -2.3D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.335950 2 C s 80 -10.594363 3 Cl s
14 -8.443325 1 C s 46 5.956510 2 C pz
45 4.529314 2 C py 109 -3.991532 4 C s
15 -3.801703 1 C px 83 3.320793 3 Cl pz
17 -2.561870 1 C pz 112 -2.378554 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364732D-01
MO Center= -3.8D-01, -1.2D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.733596 2 C px 109 -4.429896 4 C s
168 4.007947 9 H s 111 -3.541055 4 C py
128 -3.552518 5 H s 15 3.026973 1 C px
105 2.079930 4 C s 110 -2.069707 4 C px
158 1.908931 8 H s 43 -1.832713 2 C s
Vector 39 Occ=0.000000D+00 E= 1.492594D-01
MO Center= -2.8D-01, -6.1D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.548754 2 C s 14 -10.620744 1 C s
178 -4.933011 10 H s 110 4.897902 4 C px
138 -4.636642 6 H s 148 3.704376 7 H s
158 2.905529 8 H s 128 2.495013 5 H s
46 -2.072657 2 C pz 109 -2.003033 4 C s
Vector 40 Occ=0.000000D+00 E= 1.503913D-01
MO Center= -2.1D-01, -6.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.111306 1 C s 109 -6.118119 4 C s
148 5.517943 7 H s 138 -5.326494 6 H s
110 5.068897 4 C px 16 -4.700633 1 C py
46 4.180785 2 C pz 111 -4.199736 4 C py
178 4.096333 10 H s 15 3.508679 1 C px
Vector 41 Occ=0.000000D+00 E= 1.617300D-01
MO Center= 5.4D-01, -8.4D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.917515 4 C s 14 -12.145393 1 C s
44 -7.425008 2 C px 46 5.180361 2 C pz
43 -5.154434 2 C s 178 5.157364 10 H s
138 -4.635020 6 H s 15 -3.572664 1 C px
111 3.383965 4 C py 112 -3.149766 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.696713D-01
MO Center= -4.9D-01, -1.0D+00, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.820300 2 C s 14 -24.511099 1 C s
138 8.032538 6 H s 128 -7.462649 5 H s
110 -6.970465 4 C px 109 -5.564661 4 C s
15 -5.424454 1 C px 112 4.395648 4 C pz
178 -4.129269 10 H s 158 2.774540 8 H s
Vector 43 Occ=0.000000D+00 E= 1.840438D-01
MO Center= -1.1D+00, -8.3D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.474497 2 C s 109 -24.291139 4 C s
110 6.820763 4 C px 148 6.447421 7 H s
45 -6.357700 2 C py 14 -5.613336 1 C s
16 -5.006758 1 C py 46 4.735278 2 C pz
168 -4.670193 9 H s 128 4.370489 5 H s
Vector 44 Occ=0.000000D+00 E= 1.857120D-01
MO Center= -8.8D-01, -7.5D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.880267 2 C s 109 -19.842396 4 C s
14 -19.461345 1 C s 80 -10.407923 3 Cl s
44 -7.071595 2 C px 46 5.690829 2 C pz
168 5.698893 9 H s 158 -5.632797 8 H s
110 5.377255 4 C px 17 4.392488 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.161387D-01
MO Center= -8.0D-01, -4.1D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.588746 4 C s 43 -7.194336 2 C s
45 6.106407 2 C py 178 -4.212156 10 H s
46 -3.710585 2 C pz 111 3.207659 4 C py
14 2.765878 1 C s 147 -2.518460 7 H s
177 -2.169902 10 H s 158 -2.046937 8 H s
Vector 46 Occ=0.000000D+00 E= 2.297493D-01
MO Center= -8.6D-01, -8.4D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.180827 2 C s 14 -16.037720 1 C s
44 -7.675671 2 C px 109 -5.044913 4 C s
80 -4.860628 3 Cl s 15 -3.976904 1 C px
110 3.448814 4 C px 127 2.915789 5 H s
46 2.642052 2 C pz 167 2.407627 9 H s
Vector 47 Occ=0.000000D+00 E= 2.387941D-01
MO Center= -4.9D-01, -4.5D-02, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.997461 4 C s 80 -15.662088 3 Cl s
45 8.716804 2 C py 43 -8.473338 2 C s
110 -4.438357 4 C px 14 4.386680 1 C s
111 3.652538 4 C py 16 3.279770 1 C py
83 3.267265 3 Cl pz 64 3.226533 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.492824D-01
MO Center= 9.0D-02, -5.0D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.867575 2 C s 80 -15.737465 3 Cl s
14 -6.976170 1 C s 46 6.942923 2 C pz
110 4.448107 4 C px 109 -4.256676 4 C s
138 -3.877380 6 H s 137 -3.849794 6 H s
82 3.537236 3 Cl py 10 -2.735280 1 C s
Vector 49 Occ=0.000000D+00 E= 2.807083D-01
MO Center= 2.9D-01, -8.6D-01, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.750140 2 C s 14 -10.065746 1 C s
109 -9.097155 4 C s 110 -5.053498 4 C px
44 4.272709 2 C px 177 -4.166105 10 H s
112 3.641232 4 C pz 138 3.640905 6 H s
137 3.452185 6 H s 111 -3.345778 4 C py
Vector 50 Occ=0.000000D+00 E= 3.000137D-01
MO Center= -6.1D-01, -2.2D-01, -5.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.516001 1 C s 43 -23.338053 2 C s
39 -9.068278 2 C s 10 8.718079 1 C s
109 6.829344 4 C s 178 5.482888 10 H s
46 4.325406 2 C pz 105 4.336889 4 C s
157 -3.842824 8 H s 177 3.729947 10 H s
Vector 51 Occ=0.000000D+00 E= 3.006466D-01
MO Center= -2.2D-01, -6.9D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.428329 4 C s 14 -6.319330 1 C s
110 -5.723099 4 C px 15 -4.077804 1 C px
45 3.987426 2 C py 10 3.465174 1 C s
138 3.466901 6 H s 111 3.344573 4 C py
40 3.268899 2 C px 43 -3.224596 2 C s
Vector 52 Occ=0.000000D+00 E= 3.394591D-01
MO Center= -7.4D-01, -4.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.625699 2 C s 109 -24.288810 4 C s
80 -18.816901 3 Cl s 46 7.884392 2 C pz
14 6.378300 1 C s 157 -5.940891 8 H s
177 -5.479688 10 H s 111 -5.293570 4 C py
110 3.965900 4 C px 167 -3.975565 9 H s
Vector 53 Occ=0.000000D+00 E= 4.159914D-01
MO Center= -5.4D-01, -5.2D-01, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.452712 4 C s 10 -5.390029 1 C s
14 -3.058113 1 C s 101 -2.591919 4 C s
167 2.409037 9 H s 44 -1.971880 2 C px
6 1.929989 1 C s 16 1.707405 1 C py
168 1.636136 9 H s 107 1.506518 4 C py
Vector 54 Occ=0.000000D+00 E= 4.214102D-01
MO Center= 1.3D-01, 3.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.975839 2 C s 14 -6.571506 1 C s
109 -6.104383 4 C s 10 -5.138151 1 C s
105 -4.935142 4 C s 80 -4.757279 3 Cl s
39 -2.638272 2 C s 46 2.465969 2 C pz
45 -2.230822 2 C py 44 -2.169729 2 C px
Vector 55 Occ=0.000000D+00 E= 4.405066D-01
MO Center= -5.1D-01, 2.2D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.873841 2 C s 109 -6.995548 4 C s
46 4.969341 2 C pz 10 -3.933314 1 C s
105 -3.893870 4 C s 110 3.462311 4 C px
178 3.461641 10 H s 39 3.311109 2 C s
44 -3.181976 2 C px 80 -3.063523 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.483249D-01
MO Center= -3.4D-01, -7.9D-01, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.367562 1 C s 80 -4.094859 3 Cl s
128 3.714950 5 H s 109 3.567200 4 C s
110 3.491468 4 C px 138 -3.466786 6 H s
43 3.405338 2 C s 14 3.358383 1 C s
147 -3.251285 7 H s 137 -2.495765 6 H s
Vector 57 Occ=0.000000D+00 E= 4.539675D-01
MO Center= 3.7D-01, -2.6D-02, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.828778 4 C s 43 -9.754692 2 C s
105 -4.514057 4 C s 39 4.267627 2 C s
64 -3.193891 3 Cl s 14 2.870936 1 C s
45 2.775093 2 C py 17 -1.953998 1 C pz
148 -1.933139 7 H s 111 1.817121 4 C py
Vector 58 Occ=0.000000D+00 E= 4.780974D-01
MO Center= -1.7D-01, -2.7D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.281320 4 C s 39 5.983645 2 C s
10 -5.397835 1 C s 43 3.926253 2 C s
64 -2.737819 3 Cl s 14 2.437771 1 C s
109 2.343602 4 C s 17 2.249750 1 C pz
46 -2.190205 2 C pz 128 -2.040271 5 H s
Vector 59 Occ=0.000000D+00 E= 4.918605D-01
MO Center= -1.5D-01, 3.7D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.093685 1 C s 109 6.906976 4 C s
43 -4.061726 2 C s 39 -3.653050 2 C s
14 -3.430180 1 C s 80 3.111672 3 Cl s
44 -2.458128 2 C px 6 -2.033682 1 C s
64 -1.566277 3 Cl s 46 -1.513522 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.963732D-01
MO Center= 4.7D-01, 6.5D-01, 6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.021544 2 C s 39 -2.230678 2 C s
77 2.090321 3 Cl px 14 -2.005756 1 C s
138 1.860627 6 H s 109 -1.784224 4 C s
44 -1.482803 2 C px 148 -1.462039 7 H s
15 -1.378789 1 C px 110 -1.328055 4 C px
Vector 61 Occ=0.000000D+00 E= 5.069761D-01
MO Center= -2.3D-01, 3.1D-02, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.603492 2 C s 14 -11.031331 1 C s
39 -9.208464 2 C s 10 8.492488 1 C s
109 -7.711433 4 C s 46 7.541316 2 C pz
80 -6.039372 3 Cl s 44 -4.438039 2 C px
178 4.010263 10 H s 45 -2.711352 2 C py
Vector 62 Occ=0.000000D+00 E= 5.213329D-01
MO Center= 3.3D-03, -3.3D-01, -2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.586715 2 C s 14 -11.866809 1 C s
80 -5.721854 3 Cl s 105 -4.163747 4 C s
109 2.517414 4 C s 15 -2.457669 1 C px
44 -2.363735 2 C px 177 -2.247945 10 H s
178 -2.138741 10 H s 128 -1.797866 5 H s
Vector 63 Occ=0.000000D+00 E= 5.276250D-01
MO Center= 3.1D-01, -4.5D-01, 3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.909371 2 C s 43 -6.368090 2 C s
109 5.557820 4 C s 14 -4.860670 1 C s
105 -3.763170 4 C s 44 -2.943844 2 C px
45 2.666651 2 C py 111 2.635325 4 C py
35 -2.359345 2 C s 46 -1.954498 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.460299D-01
MO Center= 9.9D-02, -9.9D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.355848 4 C s 109 -4.515704 4 C s
138 2.906481 6 H s 43 2.349405 2 C s
101 -2.001476 4 C s 110 -1.929398 4 C px
168 1.699099 9 H s 16 1.685918 1 C py
46 -1.597809 2 C pz 112 1.591112 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.538764D-01
MO Center= -2.8D-01, -3.9D-01, -4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.062827 2 C s 10 -7.057954 1 C s
14 3.608385 1 C s 177 -3.263602 10 H s
35 -3.024908 2 C s 80 -2.261671 3 Cl s
43 2.142924 2 C s 158 -2.088703 8 H s
6 2.037876 1 C s 53 -1.836126 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.707839D-01
MO Center= -3.2D-01, -7.1D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -6.585815 3 Cl s 105 6.547851 4 C s
14 6.161599 1 C s 10 6.126259 1 C s
64 3.436464 3 Cl s 127 -3.186227 5 H s
167 -2.376250 9 H s 137 -2.194527 6 H s
46 2.177026 2 C pz 15 2.156446 1 C px
Vector 67 Occ=0.000000D+00 E= 5.761699D-01
MO Center= -6.7D-01, -8.2D-01, -6.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.465577 2 C s 39 -7.850515 2 C s
14 -6.597444 1 C s 109 -3.480523 4 C s
80 -3.314479 3 Cl s 105 2.832418 4 C s
167 2.763557 9 H s 110 2.296609 4 C px
10 -2.176319 1 C s 35 1.984213 2 C s
Vector 68 Occ=0.000000D+00 E= 5.856117D-01
MO Center= -2.7D-01, -7.8D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.882059 1 C s 43 4.103747 2 C s
105 -3.955686 4 C s 137 2.413246 6 H s
147 -2.381542 7 H s 128 -2.289378 5 H s
6 -2.085756 1 C s 168 2.066527 9 H s
14 -1.835775 1 C s 11 -1.784793 1 C px
Vector 69 Occ=0.000000D+00 E= 5.950488D-01
MO Center= -7.5D-01, -1.8D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907866 2 C s 14 -5.735100 1 C s
105 -3.757356 4 C s 10 -3.305147 1 C s
147 3.004228 7 H s 148 -2.547350 7 H s
12 -2.500340 1 C py 39 2.151160 2 C s
15 -2.043238 1 C px 177 -2.018408 10 H s
Vector 70 Occ=0.000000D+00 E= 6.114719D-01
MO Center= -1.1D+00, -5.6D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.286308 2 C s 14 5.992589 1 C s
80 -5.465910 3 Cl s 44 3.574908 2 C px
157 -3.299745 8 H s 11 -2.899954 1 C px
13 2.911475 1 C pz 158 2.890844 8 H s
15 2.785021 1 C px 35 -2.502729 2 C s
Vector 71 Occ=0.000000D+00 E= 6.150350D-01
MO Center= -5.1D-01, -2.1D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.594265 4 C s 109 2.662286 4 C s
39 -2.646763 2 C s 41 1.964292 2 C py
43 -1.965960 2 C s 127 -1.887626 5 H s
12 1.835901 1 C py 14 1.797638 1 C s
147 -1.705625 7 H s 110 -1.671153 4 C px
Vector 72 Occ=0.000000D+00 E= 6.184483D-01
MO Center= -2.1D-01, -4.1D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.923448 2 C s 109 -8.665002 4 C s
64 -3.535827 3 Cl s 39 3.280303 2 C s
110 2.777128 4 C px 10 -2.703604 1 C s
167 -2.513973 9 H s 137 -2.277375 6 H s
46 2.041755 2 C pz 40 -1.923380 2 C px
Vector 73 Occ=0.000000D+00 E= 6.337781D-01
MO Center= 1.2D-02, -5.0D-01, -6.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.312440 2 C s 14 -15.718704 1 C s
39 13.138256 2 C s 109 -9.995009 4 C s
10 -8.126860 1 C s 177 -5.912019 10 H s
64 -4.982496 3 Cl s 105 -4.254619 4 C s
35 -2.790793 2 C s 15 -2.693673 1 C px
Vector 74 Occ=0.000000D+00 E= 6.614550D-01
MO Center= 3.8D-01, -9.7D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.749321 2 C s 109 -8.417320 4 C s
14 -5.218934 1 C s 10 4.887084 1 C s
110 4.486087 4 C px 46 4.168404 2 C pz
80 -4.106493 3 Cl s 137 -3.786956 6 H s
44 -3.751738 2 C px 106 3.296526 4 C px
Vector 75 Occ=0.000000D+00 E= 6.697260D-01
MO Center= -5.3D-01, -3.3D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.779715 2 C s 109 -10.633388 4 C s
10 9.060070 1 C s 64 -7.716883 3 Cl s
14 7.061455 1 C s 157 -4.504442 8 H s
167 -3.429309 9 H s 177 -2.878816 10 H s
45 -2.850292 2 C py 63 2.735469 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.952708D-01
MO Center= 5.9D-02, -5.3D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.360802 4 C s 80 9.444901 3 Cl s
109 -9.195201 4 C s 39 -9.090743 2 C s
45 -4.778605 2 C py 10 -4.577647 1 C s
107 4.586914 4 C py 41 4.471455 2 C py
43 -3.793926 2 C s 64 -3.253923 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.333783D-01
MO Center= -3.3D-01, -2.2D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.967684 2 C s 109 -12.872214 4 C s
80 -10.663489 3 Cl s 39 -9.686535 2 C s
14 5.551297 1 C s 105 4.876339 4 C s
46 4.758579 2 C pz 64 4.036423 3 Cl s
157 -3.637981 8 H s 35 3.549032 2 C s
Vector 78 Occ=0.000000D+00 E= 7.415743D-01
MO Center= -5.6D-01, -5.6D-01, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.455970 2 C s 39 -15.879773 2 C s
14 -12.045696 1 C s 10 10.603487 1 C s
109 -7.281057 4 C s 40 4.313252 2 C px
35 4.159433 2 C s 11 3.378767 1 C px
105 3.326330 4 C s 15 -2.669782 1 C px
Vector 79 Occ=0.000000D+00 E= 7.933831D-01
MO Center= -1.3D-01, -3.0D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.100458 2 C s 39 10.901748 2 C s
14 8.586491 1 C s 10 -4.588477 1 C s
105 -3.806231 4 C s 35 -3.049753 2 C s
80 2.536237 3 Cl s 64 -2.046506 3 Cl s
11 -1.979573 1 C px 109 1.892398 4 C s
Vector 80 Occ=0.000000D+00 E= 8.108535D-01
MO Center= -3.0D-01, -6.3D-01, -5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.723305 2 C s 14 3.642332 1 C s
43 -3.612597 2 C s 109 2.722524 4 C s
106 -2.491278 4 C px 105 -2.416009 4 C s
12 2.095419 1 C py 136 1.904911 6 H s
147 -1.593679 7 H s 40 1.585236 2 C px
Vector 81 Occ=0.000000D+00 E= 8.553452D-01
MO Center= -4.1D-01, -3.8D-01, 1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.618968 1 C s 14 -4.765910 1 C s
39 -4.332485 2 C s 43 4.159198 2 C s
105 -2.953977 4 C s 64 2.041714 3 Cl s
6 -1.781158 1 C s 11 1.398952 1 C px
110 -1.272905 4 C px 101 1.258724 4 C s
Vector 82 Occ=0.000000D+00 E= 8.719994D-01
MO Center= 1.6D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.677609 3 Cl s 43 6.860367 2 C s
39 -5.816642 2 C s 80 -4.605760 3 Cl s
63 -2.866053 3 Cl s 105 -2.476065 4 C s
10 1.849517 1 C s 90 -1.783871 3 Cl dxx
93 -1.529214 3 Cl dyy 35 1.489639 2 C s
Vector 83 Occ=0.000000D+00 E= 9.089252D-01
MO Center= -4.4D-01, -7.3D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.312361 2 C s 40 -1.634031 2 C px
106 1.558143 4 C px 80 -1.431837 3 Cl s
136 -1.415000 6 H s 44 1.389237 2 C px
109 -1.326475 4 C s 41 1.244739 2 C py
110 -1.143878 4 C px 128 -1.045602 5 H s
Vector 84 Occ=0.000000D+00 E= 9.610347D-01
MO Center= -4.3D-01, -9.9D-01, -6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.033742 1 C s 43 -3.586244 2 C s
109 3.018843 4 C s 40 2.146760 2 C px
39 -2.008740 2 C s 106 -1.991674 4 C px
136 1.353473 6 H s 44 -1.129225 2 C px
11 1.091602 1 C px 6 -0.978315 1 C s
Vector 85 Occ=0.000000D+00 E= 9.746680D-01
MO Center= 3.8D-01, -1.2D+00, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.993848 2 C s 109 -5.518612 4 C s
105 4.182243 4 C s 10 -4.137138 1 C s
39 -3.949919 2 C s 64 3.456116 3 Cl s
42 -2.471418 2 C pz 80 -2.106421 3 Cl s
106 -1.635689 4 C px 126 -1.504306 5 H s
Vector 86 Occ=0.000000D+00 E= 1.009640D+00
MO Center= -4.9D-01, -4.2D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.966412 2 C s 42 4.537498 2 C pz
105 -3.544060 4 C s 41 -3.306753 2 C py
40 -3.137105 2 C px 43 -3.005330 2 C s
176 2.634650 10 H s 106 2.391114 4 C px
177 2.061587 10 H s 13 -1.757536 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.045192D+00
MO Center= -4.1D-01, -7.6D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.004993 2 C s 39 3.742804 2 C s
10 -3.191276 1 C s 64 3.190390 3 Cl s
105 -2.943802 4 C s 46 -2.210080 2 C pz
14 1.989953 1 C s 41 -1.855693 2 C py
109 1.813270 4 C s 110 -1.687212 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059261D+00
MO Center= 8.0D-03, -5.9D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.748548 3 Cl s 39 5.310941 2 C s
14 3.174273 1 C s 35 -1.991996 2 C s
43 -1.957714 2 C s 63 1.877253 3 Cl s
177 -1.573501 10 H s 41 1.560460 2 C py
109 1.510963 4 C s 58 -1.462135 2 C dzz
Vector 89 Occ=0.000000D+00 E= 1.086000D+00
MO Center= -6.9D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.494113 2 C s 105 -4.910170 4 C s
39 4.456694 2 C s 109 -2.087541 4 C s
12 -1.991061 1 C py 64 -1.764564 3 Cl s
14 -1.541328 1 C s 101 1.532092 4 C s
107 -1.524267 4 C py 80 -1.484483 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.109447D+00
MO Center= -2.6D-01, -1.0D+00, -7.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.421546 4 C s 64 -2.333116 3 Cl s
14 -2.151581 1 C s 39 2.055596 2 C s
41 -1.970517 2 C py 105 -1.976166 4 C s
43 1.858974 2 C s 40 1.697428 2 C px
12 1.644676 1 C py 146 -1.401984 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158816D+00
MO Center= -9.4D-01, -3.8D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.094593 1 C pz 42 -4.057017 2 C pz
10 3.026405 1 C s 39 -2.049823 2 C s
166 1.692804 9 H s 41 -1.671981 2 C py
17 -1.484150 1 C pz 43 -1.405390 2 C s
12 1.377050 1 C py 176 -1.379112 10 H s
Vector 92 Occ=0.000000D+00 E= 1.184696D+00
MO Center= -9.4D-01, -3.5D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.363387 2 C s 39 7.233378 2 C s
14 -5.398372 1 C s 10 -4.717036 1 C s
64 -4.015785 3 Cl s 105 -3.621893 4 C s
109 -3.124889 4 C s 44 -2.541632 2 C px
27 2.286912 1 C dyy 6 2.216158 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201636D+00
MO Center= -3.7D-01, -7.4D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.099385 2 C s 41 4.534952 2 C py
109 -4.485409 4 C s 101 3.371854 4 C s
105 -3.173454 4 C s 119 2.783916 4 C dxx
45 -2.632637 2 C py 12 -2.591273 1 C py
46 2.594615 2 C pz 80 -2.143650 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.215089D+00
MO Center= -2.6D-01, -8.1D-01, -3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.118139 2 C s 10 -3.075861 1 C s
64 -3.012815 3 Cl s 14 2.491573 1 C s
42 2.257336 2 C pz 35 -1.624402 2 C s
6 1.497318 1 C s 29 1.373587 1 C dzz
121 1.342546 4 C dxz 156 -1.335863 8 H s
Vector 95 Occ=0.000000D+00 E= 1.238181D+00
MO Center= -5.2D-01, -7.0D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.750853 4 C s 43 -4.079403 2 C s
101 -3.588355 4 C s 10 -3.023106 1 C s
46 -2.591792 2 C pz 119 -2.543226 4 C dxx
124 -2.459435 4 C dzz 6 1.765207 1 C s
109 1.689457 4 C s 12 -1.642066 1 C py
Vector 96 Occ=0.000000D+00 E= 1.272041D+00
MO Center= -3.1D-01, -8.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.027029 2 C s 105 -10.577362 4 C s
39 9.655241 2 C s 14 -4.720202 1 C s
107 -4.100389 4 C py 10 -3.481924 1 C s
80 -2.706679 3 Cl s 101 2.645450 4 C s
106 2.389622 4 C px 124 2.331386 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282871D+00
MO Center= -6.5D-01, -6.9D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.653450 1 C s 105 -3.961778 4 C s
11 3.518585 1 C px 109 3.316038 4 C s
6 -3.265573 1 C s 29 -3.035301 1 C dzz
40 2.561989 2 C px 27 -2.316201 1 C dyy
157 -1.830106 8 H s 43 -1.813342 2 C s
Vector 98 Occ=0.000000D+00 E= 1.314910D+00
MO Center= -1.4D-02, -8.1D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.277449 2 C px 10 3.788768 1 C s
43 -3.425416 2 C s 109 3.021499 4 C s
105 -2.722549 4 C s 11 2.478187 1 C px
107 -2.184817 4 C py 39 2.089918 2 C s
24 1.793336 1 C dxx 127 -1.710814 5 H s
Vector 99 Occ=0.000000D+00 E= 1.334776D+00
MO Center= -8.4D-01, -5.1D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.996405 4 C s 43 -4.519840 2 C s
14 3.045105 1 C s 64 -2.900628 3 Cl s
80 2.779122 3 Cl s 41 2.575978 2 C py
40 -2.368920 2 C px 44 2.347589 2 C px
107 2.338172 4 C py 39 2.325000 2 C s
Vector 100 Occ=0.000000D+00 E= 1.341864D+00
MO Center= -6.8D-01, -5.7D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.747175 2 C s 39 -6.521991 2 C s
109 -6.370897 4 C s 105 4.825127 4 C s
10 -2.877201 1 C s 14 -2.884194 1 C s
41 2.862544 2 C py 58 2.334434 2 C dzz
35 2.228636 2 C s 45 -2.107355 2 C py
Vector 101 Occ=0.000000D+00 E= 1.382513D+00
MO Center= -8.8D-01, -3.5D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.710355 1 C s 40 -2.516599 2 C px
39 -2.396218 2 C s 119 2.250208 4 C dxx
136 -2.198959 6 H s 43 -1.955092 2 C s
10 -1.911376 1 C s 101 1.869029 4 C s
11 1.776553 1 C px 122 1.436746 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.400914D+00
MO Center= -3.0D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.314375 2 C s 10 -3.291339 1 C s
6 3.018995 1 C s 24 2.681100 1 C dxx
40 2.152718 2 C px 146 -2.034411 7 H s
27 2.018106 1 C dyy 43 1.732715 2 C s
57 1.642161 2 C dyz 29 1.580797 1 C dzz
Vector 103 Occ=0.000000D+00 E= 1.429361D+00
MO Center= -6.4D-01, -5.4D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.357688 2 C s 10 -3.103564 1 C s
146 -2.884059 7 H s 80 -2.601019 3 Cl s
101 2.592147 4 C s 119 2.400181 4 C dxx
14 -2.338734 1 C s 27 2.299043 1 C dyy
39 -2.307644 2 C s 177 -2.248267 10 H s
Vector 104 Occ=0.000000D+00 E= 1.452859D+00
MO Center= -1.3D-01, -1.0D+00, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.278325 2 C s 39 -4.885541 2 C s
40 3.417348 2 C px 6 3.157854 1 C s
109 -3.051319 4 C s 14 -2.888443 1 C s
29 2.874688 1 C dzz 24 2.779667 1 C dxx
56 2.471769 2 C dyy 44 -2.318014 2 C px
Vector 105 Occ=0.000000D+00 E= 1.476700D+00
MO Center= -4.8D-01, -1.4D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.945486 2 C s 109 -7.301986 4 C s
39 5.443653 2 C s 177 -3.727061 10 H s
14 -3.584626 1 C s 80 -2.943345 3 Cl s
28 -1.943206 1 C dyz 10 -1.709042 1 C s
40 -1.544794 2 C px 111 -1.481738 4 C py
Vector 106 Occ=0.000000D+00 E= 1.487909D+00
MO Center= 3.2D-01, -1.2D+00, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.001528 2 C s 43 -5.537356 2 C s
10 -3.328912 1 C s 109 2.754252 4 C s
137 -2.448485 6 H s 56 -2.318830 2 C dyy
126 2.318563 5 H s 106 2.213244 4 C px
35 -2.155037 2 C s 120 -2.139642 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499883D+00
MO Center= -1.1D+00, -7.7D-01, -6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.719464 4 C s 109 -5.291053 4 C s
43 4.075148 2 C s 39 -3.543806 2 C s
166 -3.374952 9 H s 156 2.969353 8 H s
28 2.823244 1 C dyz 35 2.633390 2 C s
13 -2.548314 1 C pz 101 -2.510510 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509731D+00
MO Center= -3.4D-01, -7.9D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.614135 1 C s 43 -4.560162 2 C s
6 -4.252230 1 C s 29 -4.048094 1 C dzz
14 -3.795381 1 C s 109 2.980848 4 C s
27 -2.774662 1 C dyy 24 -2.736094 1 C dxx
166 2.537803 9 H s 39 -2.436939 2 C s
Vector 109 Occ=0.000000D+00 E= 1.529579D+00
MO Center= -3.8D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.770065 2 C s 10 8.736148 1 C s
39 -6.927322 2 C s 6 -4.465128 1 C s
14 -3.601289 1 C s 35 3.486835 2 C s
29 -3.400751 1 C dzz 105 3.257446 4 C s
80 -3.125174 3 Cl s 58 3.007697 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.579286D+00
MO Center= -3.0D-01, -6.9D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.863513 4 C s 109 -4.951810 4 C s
14 3.191185 1 C s 26 -2.638959 1 C dxz
124 -2.588232 4 C dzz 57 2.547950 2 C dyz
122 -2.502634 4 C dyy 43 2.424872 2 C s
166 2.344681 9 H s 39 -2.243853 2 C s
Vector 111 Occ=0.000000D+00 E= 1.595754D+00
MO Center= -6.6D-01, -4.6D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.443628 2 C s 10 -9.592686 1 C s
43 -9.033172 2 C s 109 6.351235 4 C s
35 -4.508151 2 C s 58 -4.081442 2 C dzz
105 -4.014982 4 C s 56 -3.945614 2 C dyy
53 -3.790029 2 C dxx 157 2.624091 8 H s
Vector 112 Occ=0.000000D+00 E= 1.617833D+00
MO Center= -7.2D-01, -3.4D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.865034 2 C s 105 -5.827663 4 C s
10 5.058691 1 C s 176 -3.602672 10 H s
55 -3.261749 2 C dxz 14 -2.876098 1 C s
26 -2.821909 1 C dxz 109 -2.723561 4 C s
177 -2.729923 10 H s 80 -2.513197 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.634618D+00
MO Center= -1.1D+00, -3.0D-01, -4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.934761 2 C s 14 9.945846 1 C s
43 -8.204039 2 C s 35 -5.777414 2 C s
105 -5.530358 4 C s 58 -4.738352 2 C dzz
176 4.162095 10 H s 6 3.587270 1 C s
56 -3.592570 2 C dyy 53 -3.276206 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.733758D+00
MO Center= -3.1D-01, -7.8D-01, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.748737 3 Cl s 136 -5.212302 6 H s
10 4.903718 1 C s 119 4.477841 4 C dxx
109 4.425212 4 C s 6 -3.618030 1 C s
27 -3.489057 1 C dyy 101 3.091938 4 C s
146 2.966840 7 H s 43 -2.723614 2 C s
Vector 115 Occ=0.000000D+00 E= 1.759121D+00
MO Center= -1.8D-01, -5.1D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.062955 1 C s 43 4.624361 2 C s
80 -4.581770 3 Cl s 126 -4.220155 5 H s
6 3.474950 1 C s 54 3.476102 2 C dxy
101 3.132272 4 C s 64 3.077938 3 Cl s
123 -2.970161 4 C dyz 53 -2.849025 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.827680D+00
MO Center= 2.8D-01, 4.2D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.747253 3 Cl s 39 -5.779482 2 C s
80 -5.534036 3 Cl s 95 -4.483557 3 Cl dzz
90 -4.461086 3 Cl dxx 93 -4.467125 3 Cl dyy
35 3.011740 2 C s 53 2.720048 2 C dxx
136 2.418052 6 H s 58 2.396769 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.351821D+00
MO Center= 3.8D-01, 8.0D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.063163 4 C s 14 -1.593858 1 C s
74 -1.581942 3 Cl px 71 1.423113 3 Cl px
75 1.294585 3 Cl py 43 -1.256305 2 C s
72 -1.158899 3 Cl py 77 0.933539 3 Cl px
78 -0.822979 3 Cl py 44 -0.723732 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370999D+00
MO Center= 4.5D-01, 9.3D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.555971 2 C s 39 -2.801868 2 C s
76 1.575109 3 Cl pz 73 -1.414699 3 Cl pz
80 -1.276057 3 Cl s 74 -1.226911 3 Cl px
109 -1.183313 4 C s 14 -1.134381 1 C s
10 1.121921 1 C s 71 1.085593 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453555D+00
MO Center= 4.1D-01, 7.9D-01, 6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.438888 2 C s 39 2.926475 2 C s
14 -2.577576 1 C s 10 -1.927126 1 C s
105 -1.832862 4 C s 109 -1.383412 4 C s
85 1.159877 3 Cl dxy 6 0.860705 1 C s
46 0.760563 2 C pz 176 -0.749237 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474546D+00
MO Center= 4.3D-01, 8.6D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.284039 2 C s 105 -1.962397 4 C s
109 -1.762561 4 C s 10 1.607726 1 C s
80 -1.059640 3 Cl s 14 1.018438 1 C s
107 -0.891915 4 C py 46 0.849220 2 C pz
40 0.807214 2 C px 86 -0.781898 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484295D+00
MO Center= 4.2D-01, 7.4D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.965746 3 Cl s 75 1.497109 3 Cl py
109 -1.385268 4 C s 42 1.299007 2 C pz
39 1.255889 2 C s 76 1.257781 3 Cl pz
72 -1.119237 3 Cl py 45 -1.085855 2 C py
73 -0.921772 3 Cl pz 86 -0.795712 3 Cl dxz
Vector 122 Occ=0.000000D+00 E= 2.534388D+00
MO Center= 1.1D-01, 5.5D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.657802 2 C s 40 -1.491198 2 C px
10 -1.379386 1 C s 43 1.155984 2 C s
86 1.108648 3 Cl dxz 101 1.092139 4 C s
126 -1.059860 5 H s 156 1.045417 8 H s
136 -1.021656 6 H s 109 -0.969989 4 C s
Vector 123 Occ=0.000000D+00 E= 2.581528D+00
MO Center= 3.7D-01, 6.2D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.914996 2 C s 43 -2.876469 2 C s
14 2.828326 1 C s 109 1.740356 4 C s
41 -1.195420 2 C py 46 1.161303 2 C pz
80 -1.029452 3 Cl s 126 0.934280 5 H s
105 -0.928084 4 C s 177 0.924022 10 H s
Vector 124 Occ=0.000000D+00 E= 2.645530D+00
MO Center= -1.0D+00, -2.4D-01, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.714987 2 C s 39 -2.741020 2 C s
176 2.744477 10 H s 146 -2.592996 7 H s
109 -2.300488 4 C s 156 2.165590 8 H s
13 -1.956432 1 C pz 42 1.689454 2 C pz
166 -1.517162 9 H s 14 -1.433519 1 C s
Vector 125 Occ=0.000000D+00 E= 2.733768D+00
MO Center= 1.3D-01, -2.3D-03, 3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.545952 3 Cl s 43 -3.222886 2 C s
39 -2.629518 2 C s 136 -2.278960 6 H s
14 1.820527 1 C s 166 1.669519 9 H s
42 -1.312582 2 C pz 94 1.296914 3 Cl dyz
90 -1.101247 3 Cl dxx 88 -1.035179 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746678D+00
MO Center= -7.7D-02, -3.4D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.227838 3 Cl s 109 4.381739 4 C s
43 -3.416943 2 C s 136 2.372005 6 H s
166 -2.374543 9 H s 39 -2.252080 2 C s
126 1.648799 5 H s 63 -1.582420 3 Cl s
41 -1.517453 2 C py 90 -1.470080 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772057D+00
MO Center= 1.5D-01, -1.4D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.504197 5 H s 14 1.656189 1 C s
128 -1.475032 5 H s 108 -1.392832 4 C pz
166 1.313734 9 H s 109 1.252098 4 C s
125 -1.220210 5 H s 110 -1.183592 4 C px
44 1.130365 2 C px 106 1.036435 4 C px
Vector 128 Occ=0.000000D+00 E= 2.848275D+00
MO Center= -3.2D-01, -5.5D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.574404 7 H s 136 -2.294039 6 H s
14 2.179637 1 C s 10 -2.047944 1 C s
43 -1.519477 2 C s 12 -1.438175 1 C py
101 1.348000 4 C s 39 1.259637 2 C s
119 0.924920 4 C dxx 106 0.915819 4 C px
Vector 129 Occ=0.000000D+00 E= 2.866549D+00
MO Center= 3.5D-01, -1.1D+00, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.254760 6 H s 176 2.173857 10 H s
43 2.096410 2 C s 106 -1.791114 4 C px
126 -1.786640 5 H s 146 -1.570191 7 H s
10 -1.551411 1 C s 110 1.532410 4 C px
12 1.386761 1 C py 166 1.375850 9 H s
Vector 130 Occ=0.000000D+00 E= 2.926357D+00
MO Center= -1.6D-01, -3.2D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.641444 10 H s 42 1.998753 2 C pz
156 -1.831850 8 H s 41 -1.695774 2 C py
35 -1.557913 2 C s 178 -1.486406 10 H s
46 -1.394951 2 C pz 136 -1.349020 6 H s
184 1.343585 10 H pz 175 -1.263150 10 H s
Vector 131 Occ=0.000000D+00 E= 2.975537D+00
MO Center= -6.2D-01, -8.2D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.723249 1 C s 43 -5.541170 2 C s
166 3.104314 9 H s 156 2.689825 8 H s
136 2.112212 6 H s 10 -2.099251 1 C s
101 -2.027302 4 C s 6 -1.856369 1 C s
109 1.836746 4 C s 126 1.805395 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036270D+00
MO Center= -4.2D-01, -7.2D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.596253 8 H s 10 2.531399 1 C s
126 2.049138 5 H s 105 -1.472506 4 C s
166 -1.103787 9 H s 106 1.065287 4 C px
123 0.993526 4 C dyz 43 0.887089 2 C s
36 0.877165 2 C px 122 -0.869356 4 C dyy
Vector 133 Occ=0.000000D+00 E= 3.140597D+00
MO Center= -4.7D-01, -6.0D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.511709 7 H s 136 1.946490 6 H s
105 -1.719056 4 C s 109 1.447177 4 C s
43 -1.416409 2 C s 12 -1.260146 1 C py
10 -1.167726 1 C s 120 0.820130 4 C dxy
126 0.760929 5 H s 64 0.741215 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.204702D+00
MO Center= -9.8D-01, -5.6D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577323 2 C s 166 -2.198416 9 H s
176 1.504765 10 H s 28 1.253660 1 C dyz
42 1.206398 2 C pz 13 -1.188991 1 C pz
156 1.162153 8 H s 80 -0.952778 3 Cl s
26 0.942671 1 C dxz 40 -0.880028 2 C px
Vector 135 Occ=0.000000D+00 E= 3.238581D+00
MO Center= -8.4D-01, -5.2D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.996488 2 C s 109 -1.801784 4 C s
39 -1.667013 2 C s 156 1.622860 8 H s
14 -1.571294 1 C s 146 -1.351407 7 H s
176 -1.054198 10 H s 26 0.988351 1 C dxz
40 0.923981 2 C px 42 -0.867161 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.269157D+00
MO Center= 1.9D-01, -1.4D+00, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.270565 5 H s 105 -1.825198 4 C s
43 1.770603 2 C s 121 1.298896 4 C dxz
123 1.084495 4 C dyz 156 1.009071 8 H s
120 -0.996645 4 C dxy 166 1.001459 9 H s
115 -0.977692 4 C dxz 10 -0.853454 1 C s
Vector 137 Occ=0.000000D+00 E= 3.293440D+00
MO Center= 2.0D-01, -1.3D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.326830 1 C s 39 -1.978451 2 C s
40 1.610972 2 C px 109 1.561311 4 C s
120 -1.450718 4 C dxy 166 -1.236165 9 H s
106 -1.065784 4 C px 176 -1.019248 10 H s
114 0.984723 4 C dxy 42 -0.939239 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.351671D+00
MO Center= 2.0D-01, -9.4D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.234797 2 C s 109 -1.825731 4 C s
42 -1.660355 2 C pz 35 1.622030 2 C s
39 -1.500581 2 C s 64 1.462599 3 Cl s
80 -1.460819 3 Cl s 41 -1.407583 2 C py
156 1.387595 8 H s 10 -1.360151 1 C s
Vector 139 Occ=0.000000D+00 E= 3.403089D+00
MO Center= -1.0D-01, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.045042 4 C s 10 -3.456969 1 C s
109 -1.617903 4 C s 41 1.352624 2 C py
6 1.333812 1 C s 137 1.250955 6 H s
11 -1.236453 1 C px 120 -1.215553 4 C dxy
29 1.200965 1 C dzz 39 -1.107271 2 C s
Vector 140 Occ=0.000000D+00 E= 3.420158D+00
MO Center= -6.6D-01, -5.1D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015111 1 C s 39 -3.156490 2 C s
43 -3.114395 2 C s 11 2.375324 1 C px
126 -2.069351 5 H s 109 1.996584 4 C s
40 1.930949 2 C px 6 -1.662062 1 C s
146 1.542979 7 H s 101 1.468457 4 C s
Vector 141 Occ=0.000000D+00 E= 3.445539D+00
MO Center= -4.7D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.965300 2 C s 6 -1.784982 1 C s
156 1.710802 8 H s 35 1.526990 2 C s
146 1.487364 7 H s 53 1.337087 2 C dxx
109 -1.289522 4 C s 57 -1.245390 2 C dyz
27 -1.236125 1 C dyy 105 -1.136750 4 C s
Vector 142 Occ=0.000000D+00 E= 3.506787D+00
MO Center= -6.3D-01, -5.4D-01, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.614768 2 C s 136 -2.287203 6 H s
101 2.148657 4 C s 109 -2.071097 4 C s
41 2.032728 2 C py 119 1.564086 4 C dxx
126 -1.479220 5 H s 42 -1.398953 2 C pz
25 -1.182041 1 C dxy 40 -1.144625 2 C px
Vector 143 Occ=0.000000D+00 E= 3.522922D+00
MO Center= -4.8D-01, -5.3D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.888858 2 C s 10 -2.842600 1 C s
40 -2.388804 2 C px 105 -2.196421 4 C s
43 -2.015620 2 C s 11 -1.869649 1 C px
42 1.466959 2 C pz 101 1.413971 4 C s
14 1.336002 1 C s 26 -1.273586 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.533500D+00
MO Center= -9.8D-01, -3.4D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.069595 1 C s 42 1.992846 2 C pz
176 1.891921 10 H s 11 1.597582 1 C px
13 -1.285964 1 C pz 57 1.287274 2 C dyz
53 -1.273631 2 C dxx 40 1.224881 2 C px
35 -1.187025 2 C s 28 1.143835 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.561467D+00
MO Center= -7.8D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.432300 4 C s 109 -1.904920 4 C s
156 -1.688777 8 H s 40 -1.679643 2 C px
57 -1.567862 2 C dyz 9 1.524446 1 C pz
41 1.507707 2 C py 107 1.477230 4 C py
10 -1.398911 1 C s 176 -1.351077 10 H s
Vector 146 Occ=0.000000D+00 E= 3.586013D+00
MO Center= -2.9D-01, -6.2D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.130190 2 C s 109 2.669335 4 C s
105 -2.561123 4 C s 41 -1.957835 2 C py
43 -1.855979 2 C s 42 1.546332 2 C pz
106 1.466509 4 C px 107 -1.365025 4 C py
45 1.315535 2 C py 102 1.306205 4 C px
Vector 147 Occ=0.000000D+00 E= 3.633346D+00
MO Center= -6.9D-02, -5.6D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.901656 4 C s 39 -2.567188 2 C s
54 2.472291 2 C dxy 43 -2.411138 2 C s
55 -2.169452 2 C dxz 107 2.018440 4 C py
25 1.457455 1 C dxy 103 1.262227 4 C py
80 1.234702 3 Cl s 48 -1.110340 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.658911D+00
MO Center= -4.3D-01, -3.8D-01, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.947942 2 C s 176 -3.383974 10 H s
6 3.068750 1 C s 156 -2.794794 8 H s
166 -2.424731 9 H s 14 -2.120998 1 C s
35 2.129692 2 C s 29 2.055671 1 C dzz
40 1.874003 2 C px 56 1.778750 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688326D+00
MO Center= -1.1D+00, -3.7D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.132497 8 H s 9 2.972084 1 C pz
166 2.719910 9 H s 43 2.604038 2 C s
13 2.383630 1 C pz 28 -2.249643 1 C dyz
57 1.938393 2 C dyz 176 1.810102 10 H s
27 -1.618738 1 C dyy 146 1.569938 7 H s
Vector 150 Occ=0.000000D+00 E= 3.711965D+00
MO Center= -6.9D-01, -4.6D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.044148 2 C s 126 -2.811217 5 H s
146 2.786669 7 H s 8 -2.476324 1 C py
166 -2.372502 9 H s 109 -1.924923 4 C s
12 -1.686928 1 C py 25 1.652407 1 C dxy
101 1.569179 4 C s 55 1.464015 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.727787D+00
MO Center= -3.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.821784 2 C s 14 -3.433786 1 C s
109 -3.154435 4 C s 101 2.692112 4 C s
136 -2.568916 6 H s 176 -2.524405 10 H s
119 2.270132 4 C dxx 58 2.087432 2 C dzz
54 1.852345 2 C dxy 146 -1.821393 7 H s
Vector 152 Occ=0.000000D+00 E= 3.813325D+00
MO Center= -1.6D+00, -5.1D-01, -6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.177325 7 H s 54 -0.938472 2 C dxy
136 -0.922472 6 H s 120 -0.914470 4 C dxy
119 0.748750 4 C dxx 102 0.682233 4 C px
14 0.642052 1 C s 151 -0.610335 7 H pz
8 -0.605159 1 C py 27 -0.597823 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.836970D+00
MO Center= -2.9D-01, -1.1D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.914392 6 H s 102 -2.622826 4 C px
120 2.259762 4 C dxy 146 -2.244358 7 H s
119 -1.837935 4 C dxx 123 -1.775772 4 C dyz
109 1.766486 4 C s 126 -1.668129 5 H s
39 1.564201 2 C s 43 -1.438198 2 C s
Vector 154 Occ=0.000000D+00 E= 3.930379D+00
MO Center= -4.3D-01, -1.2D+00, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.031297 2 C s 14 -0.930926 1 C s
25 -0.768199 1 C dxy 176 -0.751918 10 H s
109 -0.703429 4 C s 39 0.664703 2 C s
136 0.625820 6 H s 102 -0.579543 4 C px
129 0.566343 5 H px 119 -0.544990 4 C dxx
Vector 155 Occ=0.000000D+00 E= 3.962543D+00
MO Center= 3.0D-01, -1.4D+00, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.715859 1 C s 43 -2.489682 2 C s
105 0.942145 4 C s 15 0.873415 1 C px
44 0.770904 2 C px 11 -0.764520 1 C px
136 -0.700277 6 H s 57 0.678268 2 C dyz
140 0.665484 6 H py 143 -0.620139 6 H py
Vector 156 Occ=0.000000D+00 E= 3.976784D+00
MO Center= 8.2D-01, -1.8D+00, -9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.625614 2 C s 39 1.705433 2 C s
141 0.922336 6 H pz 10 -0.874460 1 C s
144 -0.812782 6 H pz 14 -0.774779 1 C s
80 -0.771596 3 Cl s 64 -0.766536 3 Cl s
108 0.726064 4 C pz 127 -0.643846 5 H s
Vector 157 Occ=0.000000D+00 E= 3.982925D+00
MO Center= -4.9D-01, -1.2D+00, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.616301 2 C s 109 -1.764353 4 C s
80 -1.543399 3 Cl s 46 1.441327 2 C pz
11 -1.275113 1 C px 14 1.275359 1 C s
136 -1.148222 6 H s 110 1.089658 4 C px
105 0.959685 4 C s 39 -0.947290 2 C s
Vector 158 Occ=0.000000D+00 E= 4.042637D+00
MO Center= -1.1D+00, -3.5D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.287856 2 C pz 136 1.269593 6 H s
39 1.195178 2 C s 176 1.077575 10 H s
105 -0.959094 4 C s 119 -0.894170 4 C dxx
64 -0.856712 3 Cl s 35 -0.846720 2 C s
177 0.844461 10 H s 58 -0.734924 2 C dzz
Vector 159 Occ=0.000000D+00 E= 4.058136D+00
MO Center= -1.1D+00, -4.7D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.292139 1 C s 43 -1.810170 2 C s
11 -1.280838 1 C px 39 -1.160742 2 C s
105 1.033413 4 C s 44 0.926223 2 C px
147 -0.913969 7 H s 6 0.856648 1 C s
146 -0.844878 7 H s 7 -0.826132 1 C px
Vector 160 Occ=0.000000D+00 E= 4.093132D+00
MO Center= -2.8D-01, -3.0D-01, -9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.342788 2 C s 43 -2.050126 2 C s
105 -1.818201 4 C s 41 -1.465415 2 C py
14 1.443847 1 C s 40 -1.049676 2 C px
64 0.921477 3 Cl s 35 -0.861280 2 C s
136 0.739848 6 H s 27 0.713516 1 C dyy
Vector 161 Occ=0.000000D+00 E= 4.106819D+00
MO Center= -2.9D-01, -7.9D-01, -6.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.782662 2 C s 105 -1.507111 4 C s
107 -1.225320 4 C py 101 1.092227 4 C s
13 0.922432 1 C pz 119 0.886106 4 C dxx
157 -0.786166 8 H s 136 -0.766797 6 H s
166 0.618869 9 H s 14 0.561903 1 C s
Vector 162 Occ=0.000000D+00 E= 4.134363D+00
MO Center= -4.0D-01, -4.9D-02, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.888318 4 C s 41 1.426117 2 C py
42 -1.150354 2 C pz 10 -0.955088 1 C s
182 0.914796 10 H px 40 -0.886004 2 C px
179 -0.874024 10 H px 43 -0.743628 2 C s
107 0.747012 4 C py 39 -0.738828 2 C s
Vector 163 Occ=0.000000D+00 E= 4.145290D+00
MO Center= -1.4D+00, -2.3D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.974273 1 C s 13 0.925038 1 C pz
43 0.910382 2 C s 12 0.874192 1 C py
40 0.873866 2 C px 28 0.837166 1 C dyz
41 -0.797646 2 C py 39 -0.773464 2 C s
160 0.751033 8 H py 163 -0.753097 8 H py
Vector 164 Occ=0.000000D+00 E= 4.185926D+00
MO Center= -7.8D-01, -1.1D+00, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.090358 2 C s 105 -1.644187 4 C s
10 -1.361362 1 C s 107 -1.318146 4 C py
12 1.204066 1 C py 106 1.000010 4 C px
136 -0.938504 6 H s 41 -0.909625 2 C py
119 0.840564 4 C dxx 40 -0.751925 2 C px
Vector 165 Occ=0.000000D+00 E= 4.258796D+00
MO Center= -1.6D-01, -1.0D+00, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.114757 2 C s 105 -3.125275 4 C s
43 1.951903 2 C s 136 1.939136 6 H s
126 1.874843 5 H s 121 1.634481 4 C dxz
103 1.469133 4 C py 10 -1.327053 1 C s
11 -1.148930 1 C px 37 1.103641 2 C py
Vector 166 Occ=0.000000D+00 E= 4.299252D+00
MO Center= -1.5D+00, -5.3D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.378442 1 C s 43 2.000768 2 C s
64 -1.950823 3 Cl s 14 1.882407 1 C s
109 -1.635224 4 C s 136 1.396831 6 H s
156 -1.221708 8 H s 119 -1.208405 4 C dxx
40 -1.195769 2 C px 7 -1.079593 1 C px
Vector 167 Occ=0.000000D+00 E= 4.530761D+00
MO Center= -3.2D-01, -8.4D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.245861 2 C s 80 -3.125370 3 Cl s
14 2.490037 1 C s 109 -1.553750 4 C s
64 1.365689 3 Cl s 177 -1.302648 10 H s
46 0.991850 2 C pz 6 0.949015 1 C s
157 -0.948921 8 H s 137 -0.853125 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604111D+00
MO Center= 4.6D-01, 8.7D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.249159 3 Cl s 63 6.867061 3 Cl s
90 -4.357693 3 Cl dxx 93 -4.318601 3 Cl dyy
95 -4.293083 3 Cl dzz 62 -3.715313 3 Cl s
109 3.421536 4 C s 84 -3.229048 3 Cl dxx
87 -3.231575 3 Cl dyy 89 -3.240120 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.803236D+00
MO Center= -2.2D-01, -9.2D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.550756 2 C px 7 1.342273 1 C px
103 -1.235281 4 C py 40 1.160672 2 C px
64 -1.142182 3 Cl s 43 -1.068540 2 C s
37 -0.961244 2 C py 80 0.927275 3 Cl s
24 0.895891 1 C dxx 6 0.891321 1 C s
Vector 170 Occ=0.000000D+00 E= 4.921074D+00
MO Center= 4.3D-01, -1.6D+00, -7.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.192656 2 C s 102 -0.985113 4 C px
127 0.965466 5 H s 110 0.930130 4 C px
137 -0.924110 6 H s 114 0.893146 4 C dxy
14 -0.851483 1 C s 109 -0.774104 4 C s
104 0.767944 4 C pz 103 -0.723481 4 C py
Vector 171 Occ=0.000000D+00 E= 4.958062D+00
MO Center= 1.9D-01, -5.1D-01, -7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.789733 2 C s 14 -1.854701 1 C s
177 -1.179374 10 H s 37 -1.003872 2 C py
56 0.984833 2 C dyy 109 -0.963891 4 C s
101 -0.893817 4 C s 38 0.871995 2 C pz
119 -0.865066 4 C dxx 103 -0.839756 4 C py
Vector 172 Occ=0.000000D+00 E= 5.029479D+00
MO Center= -1.6D+00, -6.6D-01, -5.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.423989 1 C pz 166 1.269032 9 H s
22 -1.150290 1 C dyz 55 1.004636 2 C dxz
126 -0.930408 5 H s 64 -0.915245 3 Cl s
176 0.908208 10 H s 43 -0.882653 2 C s
156 -0.835617 8 H s 20 -0.819359 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047835D+00
MO Center= -1.6D+00, -1.0D-02, -5.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.676142 2 C s 109 -2.478185 4 C s
8 1.433225 1 C py 146 -1.271274 7 H s
54 1.074489 2 C dxy 39 -0.982803 2 C s
150 0.913205 7 H py 19 -0.864925 1 C dxy
14 -0.785433 1 C s 9 -0.699908 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.663991D+00
MO Center= 4.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.346232 4 C s 105 5.102344 4 C s
39 4.566327 2 C s 43 -3.465614 2 C s
113 -2.889061 4 C dxx 116 -2.892438 4 C dyy
118 -2.883915 4 C dzz 35 2.520420 2 C s
119 -2.115520 4 C dxx 124 -2.084194 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785990D+00
MO Center= -6.4D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.909759 2 C s 6 4.679985 1 C s
35 4.019985 2 C s 10 3.902821 1 C s
105 -3.586594 4 C s 43 -3.146347 2 C s
47 -2.273997 2 C dxx 52 -2.234050 2 C dzz
50 -2.202476 2 C dyy 58 -2.182188 2 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822755D+00
MO Center= -8.4D-01, -4.4D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.747100 1 C s 39 -6.091685 2 C s
6 4.596296 1 C s 35 -3.184603 2 C s
105 3.068621 4 C s 21 -2.432317 1 C dyy
23 -2.431920 1 C dzz 18 -2.360918 1 C dxx
29 -2.159359 1 C dzz 27 -2.145276 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441377D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.029565 3 Cl s 63 4.805273 3 Cl s
61 -3.154039 3 Cl s 84 -2.580493 3 Cl dxx
87 -2.582755 3 Cl dyy 89 -2.582630 3 Cl dzz
90 -2.010111 3 Cl dxx 93 -1.997186 3 Cl dyy
95 -1.996860 3 Cl dzz 80 -1.483114 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613380D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.458989 3 Cl py 66 2.437852 3 Cl py
70 -2.350693 3 Cl pz 67 -2.330538 3 Cl pz
72 -1.750626 3 Cl py 43 -1.679157 2 C s
73 1.675040 3 Cl pz 109 1.166618 4 C s
75 0.957842 3 Cl py 76 -0.916434 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.615804D+01
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.182933 3 Cl px 65 3.156206 3 Cl px
71 -2.269791 3 Cl px 70 -1.286932 3 Cl pz
67 -1.276307 3 Cl pz 74 1.244245 3 Cl px
73 0.920260 3 Cl pz 39 0.697767 2 C s
43 -0.582263 2 C s 77 -0.580089 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723146D+01
MO Center= 4.9D-01, 9.3D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.468071 3 Cl py 69 2.464194 3 Cl py
67 2.254400 3 Cl pz 70 2.250698 3 Cl pz
39 2.049728 2 C s 72 -1.916783 3 Cl py
73 -1.753475 3 Cl pz 75 1.390109 3 Cl py
43 -1.371938 2 C s 76 1.279786 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457637D+01
MO Center= 4.6D-01, -1.4D+00, -2.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.217923 4 C s 101 5.679849 4 C s
39 5.048206 2 C s 97 -4.068048 4 C s
43 -3.491310 2 C s 116 -2.466055 4 C dyy
118 -2.461019 4 C dzz 113 -2.431309 4 C dxx
14 2.372539 1 C s 96 2.313167 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497048D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.153978 1 C s 6 5.395644 1 C s
39 4.644680 2 C s 2 -4.039017 1 C s
105 -2.991345 4 C s 18 -2.473488 1 C dxx
24 -2.468268 1 C dxx 21 -2.437983 1 C dyy
23 -2.448137 1 C dzz 27 -2.367869 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535114D+01
MO Center= -2.7D-01, -4.5D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.148653 2 C s 10 -5.881537 1 C s
105 -4.516260 4 C s 35 3.908225 2 C s
31 -3.787931 2 C s 43 -3.574478 2 C s
58 -2.931097 2 C dzz 56 -2.805301 2 C dyy
53 -2.788486 2 C dxx 109 2.606911 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214150D+02
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764398 3 Cl s
59 -1.555375 3 Cl s 64 1.154970 3 Cl s
63 1.091193 3 Cl s 62 0.778545 3 Cl s
84 -0.619387 3 Cl dxx 87 -0.619896 3 Cl dyy
89 -0.619836 3 Cl dzz 90 -0.456127 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026519D+02
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061621D+01
MO Center= -4.4D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453225 2 C s
39 0.072390 2 C s 43 -0.026567 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056256D+01
MO Center= 5.5D-01, -1.6D+00, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566420 4 C s 97 0.452742 4 C s
105 0.052711 4 C s 101 0.034132 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054753D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566356 1 C s 2 0.453578 1 C s
10 0.053046 1 C s 6 0.030810 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794670D+00
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025706 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517940D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.910787 3 Cl pz 66 0.715537 3 Cl py
65 0.437401 3 Cl px 70 0.246883 3 Cl pz
69 0.193968 3 Cl py 68 0.118565 3 Cl px
73 0.034032 3 Cl pz 72 0.027097 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.513118D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.939105 3 Cl px 67 -0.727572 3 Cl pz
66 0.352065 3 Cl py 68 0.254459 3 Cl px
70 -0.197139 3 Cl pz 69 0.095397 3 Cl py
71 0.033865 3 Cl px 73 -0.026267 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512826D+00
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.947572 3 Cl py 65 -0.679589 3 Cl px
67 -0.418643 3 Cl pz 69 0.256751 3 Cl py
68 -0.184135 3 Cl px 70 -0.113428 3 Cl pz
72 0.034529 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.572831D-01
MO Center= 5.0D-02, 1.3D-01, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.430324 3 Cl s 35 0.320260 2 C s
62 -0.251925 3 Cl s 6 0.159803 1 C s
64 0.144304 3 Cl s 61 -0.131400 3 Cl s
101 0.128146 4 C s 31 -0.110697 2 C s
80 0.095730 3 Cl s 105 0.073974 4 C s
Vector 10 Occ=1.000000D+00 E=-8.474452D-01
MO Center= -2.5D-01, 1.5D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.484169 3 Cl s 62 -0.283216 3 Cl s
6 -0.273385 1 C s 64 0.199602 3 Cl s
35 -0.174255 2 C s 61 -0.147751 3 Cl s
101 -0.123725 4 C s 2 0.096735 1 C s
80 0.086029 3 Cl s 10 -0.080062 1 C s
Vector 11 Occ=1.000000D+00 E=-7.739263D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321379 4 C s 6 0.298072 1 C s
105 -0.152126 4 C s 35 -0.123387 2 C s
10 0.118291 1 C s 97 0.117895 4 C s
63 0.113263 3 Cl s 2 -0.105330 1 C s
36 -0.097850 2 C px 96 0.077788 4 C s
Vector 12 Occ=1.000000D+00 E=-6.627884D-01
MO Center= 9.8D-03, -7.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306740 2 C s 101 -0.233296 4 C s
63 -0.142870 3 Cl s 6 -0.130671 1 C s
105 -0.118037 4 C s 176 0.115568 10 H s
126 -0.110177 5 H s 175 0.109794 10 H s
31 -0.094459 2 C s 125 -0.092772 5 H s
Vector 13 Occ=1.000000D+00 E=-5.562367D-01
MO Center= -6.8D-02, -7.0D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.212726 2 C s 136 0.165884 6 H s
102 0.164122 4 C px 38 -0.148395 2 C pz
98 0.119371 4 C px 135 0.115652 6 H s
9 -0.107525 1 C pz 42 -0.106468 2 C pz
146 0.104252 7 H s 176 0.099747 10 H s
Vector 14 Occ=1.000000D+00 E=-5.175638D-01
MO Center= -7.9D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189547 1 C py 166 -0.170654 9 H s
37 0.153540 2 C py 4 0.129541 1 C py
64 -0.129940 3 Cl s 165 -0.126254 9 H s
74 -0.125457 3 Cl px 76 -0.123475 3 Cl pz
12 0.118004 1 C py 9 0.115302 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.016955D-01
MO Center= -3.6D-01, -9.2D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.178435 5 H s 103 -0.151375 4 C py
36 -0.149247 2 C px 156 -0.148424 8 H s
9 -0.133100 1 C pz 125 0.126563 5 H s
7 0.125776 1 C px 75 0.118393 3 Cl py
99 -0.107693 4 C py 155 -0.103751 8 H s
Vector 16 Occ=1.000000D+00 E=-4.477810D-01
MO Center= -2.7D-01, -6.0D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.192089 2 C px 7 0.178666 1 C px
102 0.162199 4 C px 136 0.154476 6 H s
40 -0.151371 2 C px 146 -0.134468 7 H s
106 0.128957 4 C px 32 -0.123618 2 C px
3 0.119064 1 C px 75 0.116469 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.445034D-01
MO Center= -7.5D-01, -3.5D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.160858 8 H s 43 -0.157518 2 C s
76 0.148938 3 Cl pz 8 0.147514 1 C py
37 -0.138706 2 C py 9 -0.136883 1 C pz
146 0.128609 7 H s 12 0.119889 1 C py
176 -0.120086 10 H s 155 -0.119302 8 H s
Vector 18 Occ=1.000000D+00 E=-4.257629D-01
MO Center= -4.3D-01, -1.9D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.240751 3 Cl py 76 0.202376 3 Cl pz
166 -0.158280 9 H s 66 -0.153924 3 Cl py
38 -0.145617 2 C pz 9 0.133141 1 C pz
64 0.132496 3 Cl s 42 -0.131226 2 C pz
67 -0.129574 3 Cl pz 37 -0.126964 2 C py
Vector 19 Occ=1.000000D+00 E=-3.590768D-01
MO Center= 4.2D-01, 7.5D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336584 3 Cl py 74 0.322048 3 Cl px
76 0.260931 3 Cl pz 78 -0.237582 3 Cl py
77 0.224635 3 Cl px 66 0.206260 3 Cl py
65 -0.197551 3 Cl px 43 -0.186171 2 C s
79 0.178716 3 Cl pz 67 -0.160457 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.559302D-01
MO Center= 3.7D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.408579 3 Cl px 76 -0.304337 3 Cl pz
77 0.284801 3 Cl px 65 -0.250932 3 Cl px
79 -0.216522 3 Cl pz 71 0.190926 3 Cl px
67 0.186413 3 Cl pz 75 0.151913 3 Cl py
73 -0.141712 3 Cl pz 176 -0.133223 10 H s
Vector 21 Occ=0.000000D+00 E=-5.697383D-02
MO Center= 4.0D-01, -1.4D+00, -4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.803952 2 C s 109 -0.762823 4 C s
80 -0.710304 3 Cl s 105 -0.589734 4 C s
46 0.445303 2 C pz 110 0.337549 4 C px
39 0.335849 2 C s 108 0.336862 4 C pz
112 0.224613 4 C pz 127 0.225096 5 H s
Vector 22 Occ=0.000000D+00 E=-7.839888D-04
MO Center= -7.7D-01, -6.9D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.953984 1 C s 43 -2.293278 2 C s
109 1.896905 4 C s 178 -1.327862 10 H s
168 -1.263903 9 H s 148 -1.046092 7 H s
44 0.864626 2 C px 158 -0.840363 8 H s
138 -0.824993 6 H s 46 -0.766819 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.622504D-02
MO Center= -5.2D-01, -8.7D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.137910 2 C s 14 -4.186862 1 C s
178 -3.226157 10 H s 158 1.648586 8 H s
128 1.567866 5 H s 138 -0.863407 6 H s
46 -0.785030 2 C pz 45 0.767127 2 C py
168 0.753000 9 H s 109 -0.578742 4 C s
Vector 24 Occ=0.000000D+00 E= 1.874605D-02
MO Center= 1.0D-01, -1.2D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.234029 1 C s 138 2.592313 6 H s
148 -2.229104 7 H s 43 -1.831978 2 C s
128 1.351748 5 H s 109 -1.325386 4 C s
110 -1.042242 4 C px 178 -0.773756 10 H s
46 -0.697660 2 C pz 16 0.688966 1 C py
Vector 25 Occ=0.000000D+00 E= 3.320765D-02
MO Center= -1.7D+00, -9.0D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.941489 9 H s 43 2.529257 2 C s
158 -2.236794 8 H s 148 -2.017262 7 H s
80 -1.604104 3 Cl s 16 0.956896 1 C py
17 0.936223 1 C pz 109 0.682789 4 C s
46 0.638143 2 C pz 138 -0.538649 6 H s
Vector 26 Occ=0.000000D+00 E= 4.244197D-02
MO Center= -7.7D-02, -8.7D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.141460 2 C s 138 4.439745 6 H s
14 -4.326010 1 C s 109 -4.115381 4 C s
178 -3.661425 10 H s 128 -3.416308 5 H s
148 2.465747 7 H s 110 -1.899626 4 C px
111 -1.571007 4 C py 112 1.429653 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.073690D-02
MO Center= -1.1D+00, -8.8D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.335867 4 C s 43 -4.828281 2 C s
158 4.447661 8 H s 128 -4.376499 5 H s
148 -4.102245 7 H s 138 3.110535 6 H s
110 -3.068452 4 C px 16 1.966538 1 C py
44 1.312517 2 C px 168 1.061651 9 H s
Vector 28 Occ=0.000000D+00 E= 5.279051D-02
MO Center= 3.4D-01, 8.7D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.665122 1 C s 80 -3.718573 3 Cl s
109 3.512453 4 C s 43 -3.425858 2 C s
46 2.138901 2 C pz 45 2.053823 2 C py
138 -1.748297 6 H s 82 1.544253 3 Cl py
168 -1.538898 9 H s 15 1.412631 1 C px
Vector 29 Occ=0.000000D+00 E= 7.392615D-02
MO Center= 2.3D-01, -4.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.619511 2 C s 109 -11.694621 4 C s
14 -8.548785 1 C s 46 3.786477 2 C pz
178 3.698077 10 H s 168 -3.372691 9 H s
15 -3.292396 1 C px 45 -2.610130 2 C py
111 -2.543802 4 C py 44 -2.519734 2 C px
Vector 30 Occ=0.000000D+00 E= 8.279279D-02
MO Center= -2.7D-01, -5.5D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.901657 2 C py 80 -3.884298 3 Cl s
158 -2.738639 8 H s 109 2.713925 4 C s
111 1.860713 4 C py 128 1.732724 5 H s
14 1.538370 1 C s 16 -1.492610 1 C py
46 1.269615 2 C pz 43 -1.080509 2 C s
Vector 31 Occ=0.000000D+00 E= 8.989730D-02
MO Center= -2.2D-01, -4.8D-01, -8.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.889302 2 C s 14 -12.776895 1 C s
109 -10.576719 4 C s 44 -4.269410 2 C px
15 -4.122513 1 C px 46 3.247632 2 C pz
178 3.249668 10 H s 80 -3.218750 3 Cl s
45 -3.131433 2 C py 110 3.059315 4 C px
Vector 32 Occ=0.000000D+00 E= 1.085163D-01
MO Center= -4.0D-01, 8.1D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.387752 2 C s 109 -10.352620 4 C s
45 -5.306529 2 C py 168 3.666298 9 H s
158 -3.045838 8 H s 17 2.933575 1 C pz
111 -2.595729 4 C py 44 2.426700 2 C px
138 -2.301986 6 H s 16 2.167389 1 C py
Vector 33 Occ=0.000000D+00 E= 1.101490D-01
MO Center= 3.0D-01, -4.8D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.235795 2 C s 128 -4.547949 5 H s
109 2.967049 4 C s 111 -2.814895 4 C py
14 -2.582598 1 C s 112 1.738351 4 C pz
148 -1.644640 7 H s 158 1.610328 8 H s
44 -1.593497 2 C px 127 -1.029167 5 H s
Vector 34 Occ=0.000000D+00 E= 1.150786D-01
MO Center= -6.2D-01, -8.7D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.855769 4 C s 14 -7.743588 1 C s
44 -7.047701 2 C px 43 -6.979711 2 C s
46 -5.155151 2 C pz 15 -4.797525 1 C px
80 4.286103 3 Cl s 111 3.968950 4 C py
45 3.622886 2 C py 158 -2.594657 8 H s
Vector 35 Occ=0.000000D+00 E= 1.277925D-01
MO Center= 1.9D-01, 6.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.732834 4 C s 14 -9.439950 1 C s
45 6.291520 2 C py 158 -3.234139 8 H s
46 -3.185115 2 C pz 44 -2.968857 2 C px
16 -2.944949 1 C py 15 -2.885442 1 C px
111 2.656202 4 C py 17 2.385830 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307718D-01
MO Center= 3.2D-01, -2.9D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.442376 1 C s 44 11.737836 2 C px
43 -10.242568 2 C s 128 -5.889038 5 H s
111 -5.766163 4 C py 109 -5.314221 4 C s
15 5.269430 1 C px 110 -3.046237 4 C px
112 2.990516 4 C pz 16 1.693084 1 C py
Vector 37 Occ=0.000000D+00 E= 1.362435D-01
MO Center= -3.0D-01, 1.6D-01, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.887028 2 C s 80 -9.801798 3 Cl s
109 -5.816316 4 C s 46 5.704104 2 C pz
14 -4.627254 1 C s 15 -3.873677 1 C px
17 -3.371186 1 C pz 148 -2.838802 7 H s
178 -2.510101 10 H s 45 2.483065 2 C py
Vector 38 Occ=0.000000D+00 E= 1.389710D-01
MO Center= -7.1D-01, -9.8D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.179451 1 C s 43 -11.989782 2 C s
44 5.644560 2 C px 46 -3.900956 2 C pz
80 3.766159 3 Cl s 109 -3.345866 4 C s
45 -3.160495 2 C py 168 -2.847978 9 H s
15 2.801623 1 C px 112 2.696375 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.487795D-01
MO Center= 1.4D-02, -6.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.831800 2 C s 178 -5.467009 10 H s
110 5.165282 4 C px 109 -4.854144 4 C s
138 -4.875879 6 H s 15 3.546801 1 C px
148 3.494010 7 H s 44 2.758099 2 C px
158 2.706953 8 H s 46 -2.519826 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.499587D-01
MO Center= 3.4D-01, -1.0D+00, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.643667 2 C pz 138 -5.490536 6 H s
178 5.178644 10 H s 14 3.560271 1 C s
109 3.568769 4 C s 110 3.527263 4 C px
17 -3.453967 1 C pz 43 -3.418478 2 C s
158 3.070026 8 H s 80 -2.904715 3 Cl s
Vector 41 Occ=0.000000D+00 E= 1.591017D-01
MO Center= -4.8D-01, -8.3D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.156939 4 C s 43 -14.487459 2 C s
14 -8.423251 1 C s 148 -6.230806 7 H s
111 5.243562 4 C py 16 4.774652 1 C py
110 -3.949684 4 C px 44 -3.624780 2 C px
158 3.571887 8 H s 15 -3.206440 1 C px
Vector 42 Occ=0.000000D+00 E= 1.655563D-01
MO Center= -6.6D-02, -8.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.558718 2 C s 14 -17.629460 1 C s
138 9.310562 6 H s 109 -9.215940 4 C s
128 -8.134237 5 H s 110 -7.863440 4 C px
178 -5.573741 10 H s 112 5.531918 4 C pz
158 3.742374 8 H s 44 3.589537 2 C px
Vector 43 Occ=0.000000D+00 E= 1.843413D-01
MO Center= -8.5D-01, -6.5D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.358948 2 C s 109 -28.965278 4 C s
14 -23.349487 1 C s 44 -7.785538 2 C px
110 7.750623 4 C px 46 7.533304 2 C pz
45 -6.658404 2 C py 80 -5.070177 3 Cl s
148 5.019992 7 H s 111 -4.994715 4 C py
Vector 44 Occ=0.000000D+00 E= 1.882977D-01
MO Center= -1.0D+00, -8.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.522197 2 C s 14 -12.398387 1 C s
80 -9.258756 3 Cl s 168 7.402774 9 H s
16 4.083480 1 C py 105 -3.810664 4 C s
109 3.681624 4 C s 148 -3.404030 7 H s
44 -3.319204 2 C px 17 3.146386 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.174655D-01
MO Center= -9.0D-01, -3.4D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.234199 4 C s 43 -6.358639 2 C s
45 5.624233 2 C py 178 -4.511739 10 H s
46 -4.006413 2 C pz 111 2.856883 4 C py
14 2.768450 1 C s 147 -2.537323 7 H s
158 -2.217062 8 H s 177 -2.220640 10 H s
Vector 46 Occ=0.000000D+00 E= 2.319079D-01
MO Center= -7.8D-01, -9.7D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.796816 2 C s 14 15.202487 1 C s
44 7.659215 2 C px 15 4.201413 1 C px
127 -3.316287 5 H s 110 -2.674349 4 C px
105 2.482149 4 C s 109 2.345583 4 C s
167 -1.913209 9 H s 112 1.874114 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.400929D-01
MO Center= -5.2D-01, 8.0D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.218463 4 C s 80 -16.431125 3 Cl s
45 8.815507 2 C py 43 -4.745050 2 C s
111 3.668405 4 C py 46 3.613968 2 C pz
110 -3.558410 4 C px 83 3.476460 3 Cl pz
64 3.344580 3 Cl s 82 3.289305 3 Cl py
Vector 48 Occ=0.000000D+00 E= 2.501540D-01
MO Center= 8.7D-02, -5.0D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.044795 2 C s 80 -16.463758 3 Cl s
14 -7.767614 1 C s 109 -7.246575 4 C s
46 7.098709 2 C pz 110 4.458066 4 C px
137 -3.760472 6 H s 82 3.615750 3 Cl py
138 -3.426912 6 H s 105 3.154085 4 C s
Vector 49 Occ=0.000000D+00 E= 2.859020D-01
MO Center= 4.0D-01, -8.2D-01, -5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.934250 2 C s 14 -13.205007 1 C s
109 -11.350240 4 C s 177 -5.084019 10 H s
110 -5.013977 4 C px 44 4.219775 2 C px
178 -4.102088 10 H s 138 3.806730 6 H s
111 -3.710261 4 C py 112 3.708659 4 C pz
Vector 50 Occ=0.000000D+00 E= 3.007266D-01
MO Center= -7.5D-01, -4.5D-01, -3.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.868108 2 C s 14 14.174048 1 C s
10 8.953341 1 C s 109 8.957789 4 C s
39 -7.481123 2 C s 147 -3.814556 7 H s
148 -3.796113 7 H s 178 3.302337 10 H s
127 -3.207974 5 H s 40 2.831658 2 C px
Vector 51 Occ=0.000000D+00 E= 3.089615D-01
MO Center= -7.3D-02, -6.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.985741 1 C s 109 -9.097575 4 C s
39 -6.583784 2 C s 46 5.579595 2 C pz
110 5.270877 4 C px 105 5.242204 4 C s
15 4.619530 1 C px 45 -4.384701 2 C py
138 -3.830968 6 H s 44 3.530694 2 C px
Vector 52 Occ=0.000000D+00 E= 3.376272D-01
MO Center= -7.4D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.862723 2 C s 109 -24.399656 4 C s
80 -18.968388 3 Cl s 46 7.975897 2 C pz
14 6.121335 1 C s 157 -5.838871 8 H s
177 -5.478976 10 H s 111 -5.196482 4 C py
110 4.344257 4 C px 167 -3.827713 9 H s
Vector 53 Occ=0.000000D+00 E= 4.158672D-01
MO Center= -6.3D-01, -3.8D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.013393 1 C s 105 -6.684049 4 C s
14 4.717900 1 C s 43 -2.979435 2 C s
6 -2.501992 1 C s 167 -2.414947 9 H s
44 2.373557 2 C px 101 2.299428 4 C s
39 2.050371 2 C s 157 -1.859806 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238342D-01
MO Center= 2.4D-01, 2.3D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.498182 2 C s 105 -6.742774 4 C s
109 -5.783259 4 C s 14 -5.720930 1 C s
80 -4.150931 3 Cl s 10 -3.554691 1 C s
101 2.510184 4 C s 45 -2.470876 2 C py
39 -2.390252 2 C s 46 2.255696 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.410680D-01
MO Center= -5.8D-01, 2.1D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.585041 2 C s 109 -6.386629 4 C s
46 5.209827 2 C pz 105 -4.212189 4 C s
10 -3.786554 1 C s 110 3.770982 4 C px
80 -3.696760 3 Cl s 178 3.452644 10 H s
39 3.335986 2 C s 44 -3.341191 2 C px
Vector 56 Occ=0.000000D+00 E= 4.519152D-01
MO Center= -3.0D-01, -7.4D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.050806 1 C s 128 3.907810 5 H s
43 3.618700 2 C s 80 -3.479273 3 Cl s
110 3.397639 4 C px 138 -3.183039 6 H s
14 3.076704 1 C s 147 -3.073732 7 H s
109 2.342710 4 C s 112 -2.291313 4 C pz
Vector 57 Occ=0.000000D+00 E= 4.617936D-01
MO Center= 3.1D-01, -7.5D-02, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.396046 4 C s 43 -8.212498 2 C s
105 -5.759980 4 C s 39 5.018651 2 C s
45 3.294586 2 C py 64 -3.081746 3 Cl s
80 -2.265885 3 Cl s 14 2.237613 1 C s
101 2.084273 4 C s 148 -2.075620 7 H s
Vector 58 Occ=0.000000D+00 E= 4.804747D-01
MO Center= -1.9D-01, -2.6D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.487488 4 C s 39 -5.264854 2 C s
10 4.646685 1 C s 43 -3.162314 2 C s
109 -2.978795 4 C s 64 2.426901 3 Cl s
46 2.358036 2 C pz 17 -2.263242 1 C pz
128 2.115253 5 H s 101 -1.918127 4 C s
Vector 59 Occ=0.000000D+00 E= 4.937528D-01
MO Center= -9.5D-02, 4.2D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.103393 4 C s 10 7.131785 1 C s
43 -5.267885 2 C s 14 -3.762896 1 C s
39 -3.601029 2 C s 80 3.380843 3 Cl s
44 -2.582474 2 C px 6 -2.017892 1 C s
45 1.793875 2 C py 46 -1.725655 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.995408D-01
MO Center= 4.7D-01, 6.0D-01, 6.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.602884 2 C s 43 -2.435324 2 C s
109 2.441493 4 C s 105 -2.268381 4 C s
138 -2.089903 6 H s 77 -2.045822 3 Cl px
14 1.610181 1 C s 110 1.370175 4 C px
148 1.373981 7 H s 15 1.277027 1 C px
Vector 61 Occ=0.000000D+00 E= 5.091218D-01
MO Center= -2.1D-01, 1.2D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.780086 2 C s 14 -12.129378 1 C s
39 -9.498745 2 C s 10 9.386531 1 C s
46 7.006221 2 C pz 80 -5.846885 3 Cl s
109 -5.820503 4 C s 44 -4.807190 2 C px
178 3.581417 10 H s 15 -2.858091 1 C px
Vector 62 Occ=0.000000D+00 E= 5.269350D-01
MO Center= -7.7D-02, -5.1D-02, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.806726 2 C s 14 -11.585324 1 C s
80 -5.042381 3 Cl s 105 -2.546772 4 C s
168 2.394624 9 H s 64 2.380464 3 Cl s
178 -2.348474 10 H s 177 -2.298925 10 H s
44 -2.278730 2 C px 138 2.182464 6 H s
Vector 63 Occ=0.000000D+00 E= 5.346169D-01
MO Center= 2.8D-01, -5.2D-01, -4.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.941834 2 C s 39 9.062460 2 C s
109 3.948660 4 C s 35 -2.441214 2 C s
111 2.304611 4 C py 107 -1.934076 4 C py
45 1.793335 2 C py 44 -1.675494 2 C px
128 1.515068 5 H s 46 -1.263913 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.463571D-01
MO Center= 2.0D-01, -8.9D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.831090 4 C s 109 -6.811772 4 C s
39 -3.532944 2 C s 43 3.344107 2 C s
64 -2.513597 3 Cl s 101 -2.413426 4 C s
45 -2.379671 2 C py 138 2.061167 6 H s
80 1.562511 3 Cl s 122 -1.457152 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.541142D-01
MO Center= -3.6D-01, -3.2D-01, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.651220 2 C s 10 -6.925727 1 C s
43 4.258114 2 C s 177 -3.233004 10 H s
14 2.923505 1 C s 80 -2.695201 3 Cl s
35 -2.655476 2 C s 158 -2.064217 8 H s
6 2.034870 1 C s 12 2.015620 1 C py
Vector 66 Occ=0.000000D+00 E= 5.716301D-01
MO Center= -4.4D-01, -7.5D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.165658 2 C s 43 -8.660852 2 C s
105 -6.067087 4 C s 80 4.339866 3 Cl s
109 3.317881 4 C s 110 -3.194147 4 C px
35 -2.810007 2 C s 14 2.773266 1 C s
46 -2.544474 2 C pz 177 -2.442775 10 H s
Vector 67 Occ=0.000000D+00 E= 5.779299D-01
MO Center= -9.1D-01, -7.5D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.305207 1 C s 14 7.904642 1 C s
105 4.347472 4 C s 80 -4.191186 3 Cl s
167 -3.722306 9 H s 43 -3.528473 2 C s
6 -2.723428 1 C s 127 -2.597923 5 H s
44 2.461233 2 C px 13 -2.388267 1 C pz
Vector 68 Occ=0.000000D+00 E= 5.919505D-01
MO Center= -1.2D+00, -1.2D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.756119 1 C s 147 -3.523031 7 H s
11 -2.596580 1 C px 44 2.357391 2 C px
12 2.235700 1 C py 105 -2.179864 4 C s
137 2.096051 6 H s 40 -2.016770 2 C px
110 -2.019399 4 C px 128 -1.990383 5 H s
Vector 69 Occ=0.000000D+00 E= 6.044898D-01
MO Center= 1.4D-01, -7.9D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.597065 2 C s 14 -5.244229 1 C s
80 -4.618017 3 Cl s 105 -3.930737 4 C s
39 2.775577 2 C s 177 -2.640097 10 H s
41 2.041209 2 C py 109 -1.955538 4 C s
148 -1.656261 7 H s 128 -1.552899 5 H s
Vector 70 Occ=0.000000D+00 E= 6.126827D-01
MO Center= -1.2D+00, -5.3D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.309648 2 C s 80 -4.113622 3 Cl s
105 -3.558782 4 C s 11 -3.166078 1 C px
157 -3.127887 8 H s 14 2.637375 1 C s
35 -2.515696 2 C s 158 2.389345 8 H s
13 2.306144 1 C pz 15 2.273808 1 C px
Vector 71 Occ=0.000000D+00 E= 6.203952D-01
MO Center= -1.6D-01, -3.5D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.741274 1 C s 105 4.169363 4 C s
43 -3.922629 2 C s 80 -3.605687 3 Cl s
109 3.421505 4 C s 44 3.276583 2 C px
39 2.426650 2 C s 41 1.865499 2 C py
64 1.686786 3 Cl s 137 -1.687985 6 H s
Vector 72 Occ=0.000000D+00 E= 6.218433D-01
MO Center= -1.7D-01, -3.2D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.034746 2 C s 109 -9.929061 4 C s
39 4.776874 2 C s 10 -4.000514 1 C s
64 -3.974281 3 Cl s 110 2.790444 4 C px
11 -2.344514 1 C px 40 -2.330775 2 C px
45 -2.246105 2 C py 137 -2.185640 6 H s
Vector 73 Occ=0.000000D+00 E= 6.373091D-01
MO Center= 1.2D-01, -7.0D-01, -4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.642045 2 C s 14 -15.942318 1 C s
39 10.616073 2 C s 109 -8.026941 4 C s
10 -7.879482 1 C s 177 -5.060214 10 H s
64 -4.626167 3 Cl s 105 -3.379265 4 C s
15 -3.033593 1 C px 157 2.535222 8 H s
Vector 74 Occ=0.000000D+00 E= 6.675371D-01
MO Center= -2.7D-01, -2.3D-01, 6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.372057 2 C s 109 -14.727650 4 C s
10 9.160232 1 C s 64 -7.904933 3 Cl s
157 -4.698640 8 H s 110 3.417160 4 C px
45 -2.983873 2 C py 63 2.854536 3 Cl s
167 -2.867672 9 H s 46 2.813180 2 C pz
Vector 75 Occ=0.000000D+00 E= 6.760821D-01
MO Center= 1.3D-01, -1.0D+00, -4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.250622 1 C s 43 -6.677622 2 C s
80 3.838933 3 Cl s 137 3.494991 6 H s
44 3.371739 2 C px 64 -3.264493 3 Cl s
39 3.125689 2 C s 127 -2.980422 5 H s
46 -2.829552 2 C pz 110 -2.712655 4 C px
Vector 76 Occ=0.000000D+00 E= 6.933113D-01
MO Center= 1.8D-01, -7.5D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.749438 2 C s 105 -10.355071 4 C s
109 9.495187 4 C s 80 -7.841825 3 Cl s
107 -5.184250 4 C py 10 4.745880 1 C s
41 -4.462862 2 C py 45 4.382916 2 C py
40 3.380387 2 C px 111 2.765390 4 C py
Vector 77 Occ=0.000000D+00 E= 7.326094D-01
MO Center= -3.6D-01, -7.2D-02, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.883288 2 C s 80 -11.855966 3 Cl s
109 -11.102128 4 C s 39 -7.828346 2 C s
14 5.311909 1 C s 46 5.001533 2 C pz
64 4.564417 3 Cl s 157 -3.699552 8 H s
35 3.190493 2 C s 105 2.983434 4 C s
Vector 78 Occ=0.000000D+00 E= 7.421828D-01
MO Center= -5.0D-01, -6.2D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.580777 2 C s 39 -15.927146 2 C s
14 -11.477021 1 C s 10 10.209776 1 C s
109 -7.798450 4 C s 35 4.185521 2 C s
40 4.044044 2 C px 105 3.682491 4 C s
11 3.204122 1 C px 58 2.580742 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.942569D-01
MO Center= -1.2D-01, -5.3D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.869297 2 C s 39 10.453442 2 C s
14 8.741369 1 C s 10 -4.344737 1 C s
105 -3.685794 4 C s 35 -2.906200 2 C s
80 2.302654 3 Cl s 110 2.016010 4 C px
64 -1.982558 3 Cl s 11 -1.939242 1 C px
Vector 80 Occ=0.000000D+00 E= 8.050601D-01
MO Center= -3.1D-01, -6.3D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.672602 2 C s 14 -3.268384 1 C s
109 -2.817767 4 C s 39 -2.793812 2 C s
106 2.596671 4 C px 12 -2.190259 1 C py
136 -2.014277 6 H s 105 1.922321 4 C s
40 -1.719214 2 C px 147 1.571605 7 H s
Vector 81 Occ=0.000000D+00 E= 8.608912D-01
MO Center= -4.5D-01, -4.2D-01, -3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.226340 1 C s 14 -4.697652 1 C s
39 -4.712275 2 C s 43 3.870558 2 C s
105 -3.572098 4 C s 64 2.615115 3 Cl s
6 -1.873087 1 C s 109 1.687718 4 C s
11 1.565675 1 C px 101 1.328422 4 C s
Vector 82 Occ=0.000000D+00 E= 8.748376D-01
MO Center= 1.1D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.543124 3 Cl s 43 6.900310 2 C s
39 -5.438812 2 C s 80 -4.696841 3 Cl s
63 -2.821990 3 Cl s 105 -1.926556 4 C s
90 -1.730049 3 Cl dxx 93 -1.526895 3 Cl dyy
35 1.420471 2 C s 83 1.377806 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.095703D-01
MO Center= -2.1D-01, -8.6D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.746019 4 C px 40 -1.510634 2 C px
136 -1.423432 6 H s 110 -1.386304 4 C px
44 1.372574 2 C px 43 1.251719 2 C s
128 -1.166337 5 H s 108 -1.137045 4 C pz
80 -1.113223 3 Cl s 138 1.116796 6 H s
Vector 84 Occ=0.000000D+00 E= 9.562064D-01
MO Center= -5.1D-01, -9.3D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.982843 2 C s 10 -4.360324 1 C s
109 -3.792897 4 C s 40 -2.197266 2 C px
39 1.916421 2 C s 106 1.648841 4 C px
80 -1.301418 3 Cl s 11 -1.249652 1 C px
136 -1.186084 6 H s 44 1.148295 2 C px
Vector 85 Occ=0.000000D+00 E= 9.747014D-01
MO Center= 3.2D-01, -1.2D+00, -4.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.412823 2 C s 109 -5.255641 4 C s
105 4.107308 4 C s 39 -4.045731 2 C s
10 -2.955545 1 C s 42 -2.918699 2 C pz
64 2.600992 3 Cl s 80 -2.286446 3 Cl s
106 -1.724236 4 C px 41 1.495596 2 C py
Vector 86 Occ=0.000000D+00 E= 1.009981D+00
MO Center= -5.0D-01, -3.8D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.367009 2 C s 42 4.387967 2 C pz
40 -3.212074 2 C px 41 -3.071639 2 C py
105 -3.012359 4 C s 176 2.586041 10 H s
43 -2.096180 2 C s 106 2.081275 4 C px
177 2.067217 10 H s 13 -1.758295 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.046303D+00
MO Center= -3.7D-01, -7.0D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.530670 3 Cl s 10 -3.602593 1 C s
43 -3.412183 2 C s 105 -2.642855 4 C s
39 2.428437 2 C s 41 -2.099996 2 C py
46 -1.935993 2 C pz 110 -1.703069 4 C px
6 1.643004 1 C s 107 -1.630552 4 C py
Vector 88 Occ=0.000000D+00 E= 1.059765D+00
MO Center= -2.3D-02, -6.1D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.679202 2 C s 64 -5.446279 3 Cl s
14 3.354770 1 C s 43 -2.897455 2 C s
35 -2.202416 2 C s 109 2.141462 4 C s
63 1.769110 3 Cl s 46 -1.656734 2 C pz
58 -1.648606 2 C dzz 177 -1.637420 10 H s
Vector 89 Occ=0.000000D+00 E= 1.084847D+00
MO Center= -7.2D-01, -4.4D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.149721 2 C s 105 -5.062950 4 C s
39 3.811638 2 C s 109 -1.921386 4 C s
14 -1.797875 1 C s 12 -1.775661 1 C py
107 -1.716346 4 C py 101 1.460254 4 C s
80 -1.385651 3 Cl s 146 1.238348 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108994D+00
MO Center= -2.8D-01, -9.6D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.063020 4 C s 41 -2.333048 2 C py
64 -2.077401 3 Cl s 12 1.885617 1 C py
39 1.772894 2 C s 14 -1.761600 1 C s
40 1.761796 2 C px 105 -1.543097 4 C s
146 -1.411313 7 H s 10 1.378962 1 C s
Vector 91 Occ=0.000000D+00 E= 1.158803D+00
MO Center= -9.5D-01, -3.6D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.932121 1 C pz 42 -3.723045 2 C pz
10 3.024009 1 C s 41 -2.163316 2 C py
43 -1.975484 2 C s 12 1.674006 1 C py
166 1.649407 9 H s 39 -1.601544 2 C s
17 -1.369993 1 C pz 6 -1.362769 1 C s
Vector 92 Occ=0.000000D+00 E= 1.185358D+00
MO Center= -9.8D-01, -3.4D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.791735 2 C s 39 7.274665 2 C s
14 -5.223282 1 C s 10 -4.781239 1 C s
64 -3.976554 3 Cl s 105 -3.494448 4 C s
109 -2.996472 4 C s 44 -2.572981 2 C px
27 2.313660 1 C dyy 6 2.233721 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201964D+00
MO Center= -3.5D-01, -7.8D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.007162 2 C s 109 -4.303067 4 C s
41 4.195503 2 C py 105 -4.132518 4 C s
101 3.640744 4 C s 119 2.918705 4 C dxx
46 2.734165 2 C pz 45 -2.507373 2 C py
80 -2.463609 3 Cl s 12 -2.316857 1 C py
Vector 94 Occ=0.000000D+00 E= 1.217260D+00
MO Center= -2.2D-01, -8.4D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.171706 1 C s 14 -3.076903 1 C s
39 -3.060562 2 C s 64 2.679791 3 Cl s
42 -2.110125 2 C pz 6 -1.557517 1 C s
43 1.527391 2 C s 35 1.509799 2 C s
29 -1.457273 1 C dzz 156 1.373086 8 H s
Vector 95 Occ=0.000000D+00 E= 1.238282D+00
MO Center= -5.3D-01, -7.0D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.871370 4 C s 101 -3.561127 4 C s
43 -3.347559 2 C s 10 -3.201378 1 C s
119 -2.554919 4 C dxx 46 -2.524615 2 C pz
124 -2.504580 4 C dzz 12 -1.742846 1 C py
6 1.730844 1 C s 107 1.578448 4 C py
Vector 96 Occ=0.000000D+00 E= 1.271349D+00
MO Center= -3.1D-01, -8.7D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.289040 2 C s 105 -10.119322 4 C s
39 9.925840 2 C s 14 -4.285491 1 C s
107 -4.050074 4 C py 10 -3.595758 1 C s
101 2.458985 4 C s 64 -2.404221 3 Cl s
80 -2.399567 3 Cl s 42 2.291381 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285479D+00
MO Center= -6.7D-01, -6.9D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.980745 1 C s 109 3.977001 4 C s
11 3.722506 1 C px 105 -3.602931 4 C s
6 -3.218365 1 C s 29 -3.044956 1 C dzz
43 -2.867317 2 C s 40 2.851376 2 C px
27 -2.350460 1 C dyy 35 -1.791128 2 C s
Vector 98 Occ=0.000000D+00 E= 1.317539D+00
MO Center= -3.8D-02, -7.9D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.274797 2 C px 43 -3.960762 2 C s
10 3.399086 1 C s 109 3.140345 4 C s
11 2.539866 1 C px 105 -1.978903 4 C s
24 1.962034 1 C dxx 107 -1.871444 4 C py
127 -1.734249 5 H s 110 -1.626126 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339158D+00
MO Center= -9.0D-01, -4.8D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.111484 4 C s 41 3.213776 2 C py
64 -2.782936 3 Cl s 80 2.521981 3 Cl s
43 -2.448243 2 C s 107 2.444815 4 C py
10 -2.361660 1 C s 14 2.222642 1 C s
44 2.067080 2 C px 40 -1.986722 2 C px
Vector 100 Occ=0.000000D+00 E= 1.344518D+00
MO Center= -6.6D-01, -5.8D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.058990 2 C s 39 -6.960482 2 C s
109 -6.131282 4 C s 14 -3.808457 1 C s
105 3.013664 4 C s 58 2.793549 2 C dzz
35 2.775495 2 C s 41 1.990469 2 C py
10 -1.902043 1 C s 45 -1.838246 2 C py
Vector 101 Occ=0.000000D+00 E= 1.385419D+00
MO Center= -8.5D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.761336 1 C s 40 -2.677471 2 C px
119 2.308850 4 C dxx 10 -2.293958 1 C s
39 -2.270471 2 C s 136 -2.232622 6 H s
101 1.976028 4 C s 43 -1.748011 2 C s
11 1.564200 1 C px 122 1.491473 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.401763D+00
MO Center= -2.9D-01, -5.1D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.466124 1 C s 39 3.463645 2 C s
6 -3.048432 1 C s 24 -2.684446 1 C dxx
146 2.058593 7 H s 27 -2.010454 1 C dyy
40 -1.982212 2 C px 57 -1.673503 2 C dyz
29 -1.644826 1 C dzz 64 -1.560865 3 Cl s
Vector 103 Occ=0.000000D+00 E= 1.431038D+00
MO Center= -7.2D-01, -5.0D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.894778 2 C s 10 -3.408945 1 C s
146 -3.016537 7 H s 80 -2.606423 3 Cl s
27 2.429822 1 C dyy 101 2.434545 4 C s
6 2.414755 1 C s 14 -2.271844 1 C s
119 2.265707 4 C dxx 177 -2.192980 10 H s
Vector 104 Occ=0.000000D+00 E= 1.457048D+00
MO Center= -1.3D-01, -1.0D+00, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.429586 2 C s 39 -5.472319 2 C s
40 3.301245 2 C px 109 -3.148135 4 C s
6 2.949911 1 C s 29 2.778921 1 C dzz
56 2.714923 2 C dyy 24 2.701265 1 C dxx
14 -2.596813 1 C s 35 2.262151 2 C s
Vector 105 Occ=0.000000D+00 E= 1.476118D+00
MO Center= -4.4D-01, -1.4D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.338455 2 C s 109 -7.562937 4 C s
39 5.679379 2 C s 177 -3.811521 10 H s
14 -3.558312 1 C s 80 -3.075717 3 Cl s
10 -2.090391 1 C s 28 -1.809447 1 C dyz
111 -1.504580 4 C py 40 -1.473503 2 C px
Vector 106 Occ=0.000000D+00 E= 1.497109D+00
MO Center= -1.4D-01, -1.1D+00, -4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.693629 2 C s 43 -7.900680 2 C s
109 5.492384 4 C s 35 -3.047941 2 C s
105 -2.849893 4 C s 10 -2.667569 1 C s
53 -2.156870 2 C dxx 56 -2.119681 2 C dyy
137 -2.120020 6 H s 106 2.068746 4 C px
Vector 107 Occ=0.000000D+00 E= 1.500247D+00
MO Center= -7.5D-01, -7.9D-01, -5.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.483105 4 C s 156 3.403138 8 H s
109 -3.164575 4 C s 166 -3.058999 9 H s
13 -2.837840 1 C pz 28 2.645357 1 C dyz
126 2.652617 5 H s 176 -2.485115 10 H s
122 -2.271489 4 C dyy 101 -2.021488 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514796D+00
MO Center= -6.0D-01, -4.5D-01, -3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.944671 1 C s 6 -5.455928 1 C s
39 -5.398828 2 C s 29 -4.891160 1 C dzz
14 -4.561078 1 C s 27 -3.493532 1 C dyy
24 -3.363870 1 C dxx 166 3.154837 9 H s
156 2.852738 8 H s 35 2.723701 2 C s
Vector 109 Occ=0.000000D+00 E= 1.537882D+00
MO Center= -4.4D-02, -1.3D+00, -5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.006648 2 C s 39 -7.225422 2 C s
10 6.279516 1 C s 35 3.369103 2 C s
80 -3.314949 3 Cl s 6 -3.272314 1 C s
105 2.958208 4 C s 58 2.941394 2 C dzz
14 -2.898489 1 C s 56 2.748267 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585258D+00
MO Center= -3.3D-01, -6.3D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.368211 4 C s 39 -7.039023 2 C s
109 -6.972322 4 C s 43 6.060759 2 C s
10 4.723905 1 C s 14 3.242572 1 C s
124 -2.697529 4 C dzz 53 2.604775 2 C dxx
157 -2.580458 8 H s 122 -2.445330 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.597791D+00
MO Center= -5.5D-01, -5.5D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.422970 2 C s 10 -6.614776 1 C s
43 -4.058808 2 C s 109 3.442830 4 C s
56 -3.157426 2 C dyy 35 -2.869804 2 C s
58 -2.831095 2 C dzz 53 -2.491636 2 C dxx
167 2.046099 9 H s 26 -2.003600 1 C dxz
Vector 112 Occ=0.000000D+00 E= 1.620382D+00
MO Center= -8.5D-01, -4.2D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.219049 2 C s 105 -6.813221 4 C s
10 5.910475 1 C s 176 -2.963086 10 H s
109 -2.706678 4 C s 80 -2.644038 3 Cl s
39 2.619775 2 C s 55 -2.575471 2 C dxz
157 -2.554054 8 H s 177 -2.401435 10 H s
Vector 113 Occ=0.000000D+00 E= 1.636050D+00
MO Center= -9.3D-01, -3.7D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.445236 2 C s 14 10.166402 1 C s
43 -9.591846 2 C s 35 -5.944126 2 C s
58 -4.851246 2 C dzz 176 4.632327 10 H s
105 -4.070169 4 C s 56 -3.702903 2 C dyy
6 3.414885 1 C s 53 -3.326466 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.739345D+00
MO Center= -3.6D-01, -7.8D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.611825 3 Cl s 136 -4.979215 6 H s
10 4.895732 1 C s 109 4.289088 4 C s
119 4.140524 4 C dxx 6 -4.054403 1 C s
27 -3.695968 1 C dyy 39 -3.233953 2 C s
146 3.061220 7 H s 43 -2.646557 2 C s
Vector 115 Occ=0.000000D+00 E= 1.761839D+00
MO Center= -1.0D-01, -4.9D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.147707 3 Cl s 14 4.928405 1 C s
43 4.474805 2 C s 64 4.339121 3 Cl s
126 -4.195132 5 H s 101 3.397452 4 C s
54 3.173711 2 C dxy 6 2.949776 1 C s
123 -2.815025 4 C dyz 53 -2.645120 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830927D+00
MO Center= 2.7D-01, 3.5D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.512084 3 Cl s 39 -5.703738 2 C s
80 -5.271187 3 Cl s 90 -4.381599 3 Cl dxx
93 -4.378713 3 Cl dyy 95 -4.394018 3 Cl dzz
35 2.976682 2 C s 53 2.762191 2 C dxx
136 2.618202 6 H s 101 -2.408569 4 C s
Vector 117 Occ=0.000000D+00 E= 2.356009D+00
MO Center= 3.7D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.048835 4 C s 14 -1.679190 1 C s
74 -1.625318 3 Cl px 71 1.458539 3 Cl px
75 1.243468 3 Cl py 72 -1.122041 3 Cl py
43 -1.114303 2 C s 77 0.952869 3 Cl px
78 -0.803138 3 Cl py 44 -0.743372 2 C px
Vector 118 Occ=0.000000D+00 E= 2.373382D+00
MO Center= 4.6D-01, 9.3D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.571818 2 C s 39 -2.763012 2 C s
76 1.592257 3 Cl pz 73 -1.429661 3 Cl pz
80 -1.265341 3 Cl s 109 -1.228434 4 C s
74 -1.192692 3 Cl px 10 1.112539 1 C s
14 -1.099914 1 C s 105 1.076376 4 C s
Vector 119 Occ=0.000000D+00 E= 2.457413D+00
MO Center= 4.1D-01, 7.9D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.347465 2 C s 39 2.866104 2 C s
14 -2.539840 1 C s 10 -1.905240 1 C s
105 -1.775234 4 C s 109 -1.448369 4 C s
85 1.155016 3 Cl dxy 6 0.845194 1 C s
176 -0.762255 10 H s 86 -0.750468 3 Cl dxz
Vector 120 Occ=0.000000D+00 E= 2.478167D+00
MO Center= 4.3D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.309786 2 C s 105 -1.961996 4 C s
109 -1.751608 4 C s 10 1.601557 1 C s
80 -1.104393 3 Cl s 14 1.039919 1 C s
46 0.882739 2 C pz 107 -0.886731 4 C py
40 0.810580 2 C px 86 -0.802059 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492127D+00
MO Center= 4.2D-01, 7.4D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.022272 3 Cl s 75 1.554834 3 Cl py
42 1.341206 2 C pz 109 -1.326708 4 C s
76 1.276052 3 Cl pz 72 -1.171760 3 Cl py
39 1.155322 2 C s 45 -1.062852 2 C py
73 -0.938328 3 Cl pz 46 -0.829923 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542523D+00
MO Center= 6.7D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836478 2 C s 40 -1.520772 2 C px
10 -1.457251 1 C s 43 1.206976 2 C s
156 1.093118 8 H s 101 1.087161 4 C s
86 1.078732 3 Cl dxz 126 -1.034295 5 H s
109 -1.019343 4 C s 136 -1.010713 6 H s
Vector 123 Occ=0.000000D+00 E= 2.589413D+00
MO Center= 3.9D-01, 6.4D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.061068 2 C s 14 2.832219 1 C s
39 2.799500 2 C s 109 1.838308 4 C s
41 -1.218158 2 C py 46 1.147028 2 C pz
80 -0.979024 3 Cl s 126 0.941811 5 H s
177 0.942544 10 H s 105 -0.886894 4 C s
Vector 124 Occ=0.000000D+00 E= 2.648363D+00
MO Center= -1.0D+00, -2.2D-01, -5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.734862 2 C s 176 2.759318 10 H s
39 -2.717789 2 C s 146 -2.612579 7 H s
109 -2.205608 4 C s 156 2.144388 8 H s
13 -1.982012 1 C pz 42 1.669632 2 C pz
166 -1.596193 9 H s 14 -1.526019 1 C s
Vector 125 Occ=0.000000D+00 E= 2.741218D+00
MO Center= 2.0D-01, 1.5D-01, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.368996 3 Cl s 43 -3.665421 2 C s
39 -3.045257 2 C s 136 -1.973095 6 H s
14 1.830891 1 C s 94 1.402045 3 Cl dyz
166 1.374728 9 H s 42 -1.324531 2 C pz
90 -1.302858 3 Cl dxx 88 -1.141863 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.753993D+00
MO Center= -2.1D-01, -4.5D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.591314 3 Cl s 109 4.368477 4 C s
43 -2.960572 2 C s 136 2.719775 6 H s
166 -2.714675 9 H s 39 -1.633526 2 C s
63 -1.438807 3 Cl s 41 -1.422331 2 C py
45 1.427225 2 C py 126 1.287858 5 H s
Vector 127 Occ=0.000000D+00 E= 2.790666D+00
MO Center= 9.7D-02, -1.4D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.016162 5 H s 109 1.928870 4 C s
128 -1.522060 5 H s 125 -1.325002 5 H s
108 -1.318072 4 C pz 14 1.304976 1 C s
101 -1.295794 4 C s 110 -1.222367 4 C px
43 -1.109638 2 C s 166 1.022420 9 H s
Vector 128 Occ=0.000000D+00 E= 2.859776D+00
MO Center= -2.6D-01, -4.2D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.109840 7 H s 136 3.039195 6 H s
43 2.638851 2 C s 14 -2.478371 1 C s
12 1.844722 1 C py 106 -1.786881 4 C px
39 -1.541606 2 C s 110 1.208497 4 C px
10 1.116313 1 C s 148 1.076229 7 H s
Vector 129 Occ=0.000000D+00 E= 2.893958D+00
MO Center= 2.1D-01, -9.8D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.889238 10 H s 10 -2.505551 1 C s
14 1.986779 1 C s 166 1.659202 9 H s
40 -1.251234 2 C px 104 1.138361 4 C pz
126 -1.102378 5 H s 136 0.977672 6 H s
57 0.891485 2 C dyz 184 0.858544 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.936609D+00
MO Center= -2.1D-01, -3.5D-01, -5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.419905 10 H s 156 -2.341589 8 H s
42 1.972569 2 C pz 136 -1.784300 6 H s
35 -1.696528 2 C s 41 -1.662396 2 C py
178 -1.480586 10 H s 106 1.386583 4 C px
105 -1.371562 4 C s 46 -1.335956 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.996112D+00
MO Center= -3.7D-01, -9.7D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.228517 1 C s 43 -5.241941 2 C s
166 2.849032 9 H s 156 2.107602 8 H s
109 2.006808 4 C s 126 1.994798 5 H s
101 -1.941621 4 C s 6 -1.847892 1 C s
136 1.842751 6 H s 146 1.529777 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047315D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.800921 8 H s 10 2.768695 1 C s
126 1.894987 5 H s 166 -1.417306 9 H s
105 -1.319279 4 C s 106 0.963803 4 C px
164 0.933538 8 H pz 43 0.922273 2 C s
123 0.906525 4 C dyz 36 0.873145 2 C px
Vector 133 Occ=0.000000D+00 E= 3.156562D+00
MO Center= -5.6D-01, -5.4D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.538819 7 H s 136 1.732752 6 H s
10 -1.556834 1 C s 43 -1.361955 2 C s
12 -1.220107 1 C py 105 -1.120707 4 C s
109 1.070535 4 C s 25 0.775208 1 C dxy
120 0.778555 4 C dxy 8 -0.706661 1 C py
Vector 134 Occ=0.000000D+00 E= 3.212193D+00
MO Center= -1.2D+00, -4.6D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.899695 2 C s 166 -2.302390 9 H s
156 1.443537 8 H s 28 1.309561 1 C dyz
13 -1.281417 1 C pz 176 1.173907 10 H s
26 1.136837 1 C dxz 80 -0.999600 3 Cl s
17 0.893653 1 C pz 42 0.845907 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.251479D+00
MO Center= -9.2D-01, -4.0D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.065315 2 C s 109 -1.698179 4 C s
156 1.522214 8 H s 14 -1.420421 1 C s
39 -1.312043 2 C s 146 -1.152948 7 H s
126 0.937169 5 H s 176 -0.938561 10 H s
58 0.912116 2 C dzz 26 0.891270 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.329481D+00
MO Center= 1.9D-01, -1.4D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233066 2 C s 126 1.922406 5 H s
10 -1.509628 1 C s 121 1.188421 4 C dxz
120 -1.084828 4 C dxy 115 -0.984706 4 C dxz
146 0.987534 7 H s 123 0.876881 4 C dyz
105 -0.852633 4 C s 166 0.769608 9 H s
Vector 137 Occ=0.000000D+00 E= 3.357304D+00
MO Center= 3.2D-01, -1.4D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.420366 1 C s 39 -2.096263 2 C s
120 -1.551048 4 C dxy 40 1.507112 2 C px
109 1.254159 4 C s 106 -1.180491 4 C px
176 -1.147872 10 H s 43 -1.110920 2 C s
42 -1.085151 2 C pz 114 1.070350 4 C dxy
Vector 138 Occ=0.000000D+00 E= 3.387672D+00
MO Center= -1.4D-02, -3.9D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.950976 2 C s 109 -2.359899 4 C s
35 1.873255 2 C s 10 -1.711528 1 C s
41 -1.704407 2 C py 53 1.657699 2 C dxx
64 1.620653 3 Cl s 101 -1.612119 4 C s
40 -1.582722 2 C px 126 1.519955 5 H s
Vector 139 Occ=0.000000D+00 E= 3.424196D+00
MO Center= -7.3D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.901210 1 C s 39 -3.446010 2 C s
11 2.518877 1 C px 6 -2.473561 1 C s
43 -1.969482 2 C s 109 1.925018 4 C s
146 1.932432 7 H s 29 -1.903651 1 C dzz
40 1.879347 2 C px 105 -1.778848 4 C s
Vector 140 Occ=0.000000D+00 E= 3.449280D+00
MO Center= 1.2D-01, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.914856 4 C s 10 -1.872549 1 C s
39 -1.669353 2 C s 109 -1.447681 4 C s
137 1.277443 6 H s 42 -1.180486 2 C pz
126 -1.044053 5 H s 110 -0.939356 4 C px
35 0.918274 2 C s 14 -0.894996 1 C s
Vector 141 Occ=0.000000D+00 E= 3.488009D+00
MO Center= -1.3D-01, -9.2D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.438527 1 C s 105 1.386406 4 C s
146 -1.199303 7 H s 27 1.166620 1 C dyy
109 1.083936 4 C s 53 -1.015761 2 C dxx
156 -1.015525 8 H s 43 -0.935042 2 C s
24 0.868911 1 C dxx 124 -0.834011 4 C dzz
Vector 142 Occ=0.000000D+00 E= 3.516942D+00
MO Center= -4.9D-01, -6.6D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.316825 2 C s 42 2.210365 2 C pz
109 2.049235 4 C s 41 -1.844324 2 C py
101 -1.782630 4 C s 136 1.745348 6 H s
176 1.712775 10 H s 40 1.468244 2 C px
126 1.260322 5 H s 11 1.190323 1 C px
Vector 143 Occ=0.000000D+00 E= 3.529654D+00
MO Center= -5.5D-01, -4.9D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.388684 2 C s 10 -3.439434 1 C s
40 -2.816405 2 C px 43 -2.316811 2 C s
11 -2.229633 1 C px 14 1.523981 1 C s
105 -1.526849 4 C s 24 -1.286864 1 C dxx
26 -1.151838 1 C dxz 36 -1.157147 2 C px
Vector 144 Occ=0.000000D+00 E= 3.538369D+00
MO Center= -8.0D-01, -4.6D-01, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.465291 2 C pz 57 1.400461 2 C dyz
176 1.404704 10 H s 26 -1.198785 1 C dxz
41 1.187653 2 C py 12 -1.172072 1 C py
25 -1.137949 1 C dxy 136 -1.122949 6 H s
28 1.085514 1 C dyz 13 -1.041925 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.570297D+00
MO Center= -8.3D-01, -5.5D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.000477 8 H s 9 -1.800967 1 C pz
57 1.779747 2 C dyz 105 -1.458880 4 C s
10 1.313191 1 C s 176 1.067776 10 H s
109 1.050973 4 C s 126 -1.016999 5 H s
40 1.001764 2 C px 164 -0.997283 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.596740D+00
MO Center= -1.5D-01, -5.7D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.506407 2 C s 109 3.149175 4 C s
43 -2.727874 2 C s 105 -2.304196 4 C s
41 -1.930068 2 C py 176 1.765448 10 H s
58 -1.519434 2 C dzz 42 1.463526 2 C pz
45 1.440780 2 C py 38 1.297367 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.647288D+00
MO Center= -2.0D-01, -4.9D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.716278 2 C dxz 105 -2.704529 4 C s
39 2.618571 2 C s 176 2.391375 10 H s
156 2.269660 8 H s 54 -1.788431 2 C dxy
6 -1.689764 1 C s 109 1.650915 4 C s
107 -1.586467 4 C py 166 1.524970 9 H s
Vector 148 Occ=0.000000D+00 E= 3.667395D+00
MO Center= -1.7D-01, -6.4D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.323833 2 C s 105 -3.194728 4 C s
39 2.767839 2 C s 6 2.497492 1 C s
176 -2.441768 10 H s 107 -2.379444 4 C py
14 -2.203342 1 C s 40 2.190654 2 C px
166 -1.999880 9 H s 35 1.865395 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691917D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.031870 8 H s 9 2.903917 1 C pz
166 2.847414 9 H s 13 2.318317 1 C pz
28 -2.296053 1 C dyz 43 2.168990 2 C s
176 1.995744 10 H s 39 1.943723 2 C s
57 1.919470 2 C dyz 105 -1.852654 4 C s
Vector 150 Occ=0.000000D+00 E= 3.713840D+00
MO Center= -8.2D-01, -4.8D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.144273 7 H s 8 -2.702984 1 C py
126 -2.627057 5 H s 166 -2.334252 9 H s
43 2.195865 2 C s 12 -1.965762 1 C py
55 1.676299 2 C dxz 25 1.573845 1 C dxy
109 -1.457923 4 C s 28 1.399805 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.737987D+00
MO Center= -2.2D-01, -6.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.479384 2 C s 14 -3.706869 1 C s
109 -3.227252 4 C s 101 3.004250 4 C s
136 -2.690029 6 H s 119 2.482608 4 C dxx
176 -2.331970 10 H s 126 -2.310920 5 H s
58 1.945547 2 C dzz 54 1.810504 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.816375D+00
MO Center= -1.6D+00, -4.9D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.011473 7 H s 54 -0.805755 2 C dxy
120 -0.786686 4 C dxy 136 -0.787606 6 H s
119 0.674581 4 C dxx 14 0.656990 1 C s
151 -0.627621 7 H pz 102 0.579131 4 C px
154 0.563198 7 H pz 160 0.553788 8 H py
Vector 153 Occ=0.000000D+00 E= 3.850930D+00
MO Center= -2.7D-01, -1.1D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.071040 6 H s 102 -2.683791 4 C px
120 2.235667 4 C dxy 146 -2.177069 7 H s
119 -1.964162 4 C dxx 109 1.864927 4 C s
43 -1.840304 2 C s 123 -1.777788 4 C dyz
126 -1.632970 5 H s 39 1.446096 2 C s
Vector 154 Occ=0.000000D+00 E= 3.944880D+00
MO Center= -6.1D-01, -1.1D+00, -4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.575389 2 C s 14 -1.003357 1 C s
136 0.994811 6 H s 39 0.962779 2 C s
25 -0.828765 1 C dxy 176 -0.808897 10 H s
102 -0.785367 4 C px 119 -0.743791 4 C dxx
8 0.603757 1 C py 105 -0.576650 4 C s
Vector 155 Occ=0.000000D+00 E= 3.976611D+00
MO Center= -6.4D-01, -6.8D-01, -6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.757836 1 C s 109 -1.575169 4 C s
11 -1.472853 1 C px 105 1.172334 4 C s
157 -1.096575 8 H s 40 -1.085671 2 C px
136 -1.086310 6 H s 57 1.078435 2 C dyz
110 0.978917 4 C px 46 0.968921 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.008560D+00
MO Center= 7.3D-01, -1.7D+00, -5.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.563928 2 C s 39 1.546013 2 C s
64 -0.897927 3 Cl s 10 -0.886382 1 C s
141 0.866735 6 H pz 80 -0.846379 3 Cl s
109 -0.784315 4 C s 144 -0.761048 6 H pz
127 -0.616427 5 H s 108 0.609280 4 C pz
Vector 157 Occ=0.000000D+00 E= 4.021283D+00
MO Center= 2.3D-01, -1.6D+00, 3.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.309185 2 C s 80 -1.201035 3 Cl s
14 -1.068757 1 C s 109 -0.889920 4 C s
39 -0.882604 2 C s 121 -0.854615 4 C dxz
46 0.715602 2 C pz 44 -0.687881 2 C px
120 -0.651079 4 C dxy 136 -0.635780 6 H s
Vector 158 Occ=0.000000D+00 E= 4.046280D+00
MO Center= -7.0D-01, -6.2D-01, -4.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.265147 2 C pz 136 1.107032 6 H s
176 1.080415 10 H s 14 -1.024218 1 C s
105 -0.946631 4 C s 43 0.878924 2 C s
46 0.877336 2 C pz 177 0.834473 10 H s
39 0.826266 2 C s 64 -0.807728 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.060286D+00
MO Center= -1.0D+00, -5.3D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.144917 1 C s 43 -1.963293 2 C s
11 -1.180282 1 C px 39 -1.087276 2 C s
105 0.936676 4 C s 44 0.914250 2 C px
147 -0.874759 7 H s 106 -0.811939 4 C px
6 0.788774 1 C s 29 0.782751 1 C dzz
Vector 160 Occ=0.000000D+00 E= 4.096663D+00
MO Center= -3.4D-01, -1.0D-01, -9.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.238650 2 C s 39 -1.696274 2 C s
41 1.518309 2 C py 105 1.357475 4 C s
14 -1.259263 1 C s 40 1.096114 2 C px
136 -1.040299 6 H s 64 -0.858002 3 Cl s
166 0.828032 9 H s 119 0.807013 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118481D+00
MO Center= -6.2D-01, -7.2D-01, -6.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.777078 2 C s 105 -1.552633 4 C s
13 1.069142 1 C pz 107 -1.042470 4 C py
101 0.886908 4 C s 14 0.874844 1 C s
157 -0.812990 8 H s 151 0.677029 7 H pz
154 -0.667784 7 H pz 35 -0.603582 2 C s
Vector 162 Occ=0.000000D+00 E= 4.134361D+00
MO Center= -3.1D-01, -4.2D-02, -9.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.931038 4 C s 41 1.435173 2 C py
42 -1.118446 2 C pz 10 -1.014691 1 C s
182 0.952634 10 H px 40 -0.942101 2 C px
179 -0.906190 10 H px 43 -0.773728 2 C s
39 -0.755904 2 C s 46 -0.746407 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.148436D+00
MO Center= -1.3D+00, -3.9D-01, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.085083 2 C s 12 1.059290 1 C py
28 0.811371 1 C dyz 163 -0.810787 8 H py
14 -0.796612 1 C s 41 -0.799176 2 C py
160 0.798262 8 H py 39 -0.776690 2 C s
10 0.748277 1 C s 40 0.747646 2 C px
Vector 164 Occ=0.000000D+00 E= 4.200199D+00
MO Center= -5.4D-01, -1.2D+00, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.949993 2 C s 105 -2.191216 4 C s
107 -1.433039 4 C py 10 -1.424006 1 C s
106 1.085060 4 C px 12 1.063141 1 C py
35 -0.934817 2 C s 41 -0.930532 2 C py
40 -0.915543 2 C px 43 0.756762 2 C s
Vector 165 Occ=0.000000D+00 E= 4.289871D+00
MO Center= -6.2D-01, -8.8D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.183670 2 C s 105 -2.690887 4 C s
10 -2.206924 1 C s 126 1.512611 5 H s
11 -1.471116 1 C px 43 1.430025 2 C s
121 1.299876 4 C dxz 103 1.147168 4 C py
136 0.980993 6 H s 37 0.850368 2 C py
Vector 166 Occ=0.000000D+00 E= 4.308767D+00
MO Center= -1.0D+00, -6.0D-01, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.267302 2 C s 136 2.095497 6 H s
39 2.031110 2 C s 109 -2.033736 4 C s
64 -2.020016 3 Cl s 14 1.919481 1 C s
10 1.658585 1 C s 119 -1.519759 4 C dxx
146 -1.282321 7 H s 105 -1.209741 4 C s
Vector 167 Occ=0.000000D+00 E= 4.565000D+00
MO Center= -2.7D-01, -6.8D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.135033 2 C s 64 3.624288 3 Cl s
80 -3.515090 3 Cl s 14 2.667057 1 C s
63 2.141934 3 Cl s 93 -1.455782 3 Cl dyy
95 -1.424140 3 Cl dzz 90 -1.379480 3 Cl dxx
62 -1.182286 3 Cl s 105 1.079320 4 C s
Vector 168 Occ=0.000000D+00 E= 4.607416D+00
MO Center= 4.2D-01, 7.1D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.746325 3 Cl s 63 6.580298 3 Cl s
90 -4.165093 3 Cl dxx 93 -4.102948 3 Cl dyy
95 -4.088335 3 Cl dzz 43 -3.817005 2 C s
109 3.634036 4 C s 62 -3.552084 3 Cl s
84 -3.084577 3 Cl dxx 87 -3.095194 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.836901D+00
MO Center= -2.1D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.435846 2 C s 36 -1.542364 2 C px
7 -1.362375 1 C px 80 -1.230975 3 Cl s
40 -1.083581 2 C px 64 1.037965 3 Cl s
39 -0.944401 2 C s 103 0.939541 4 C py
24 -0.923111 1 C dxx 6 -0.897582 1 C s
Vector 170 Occ=0.000000D+00 E= 4.966970D+00
MO Center= 6.1D-03, -8.0D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.857293 2 C s 14 -1.899036 1 C s
103 -1.217066 4 C py 109 -1.187038 4 C s
37 -1.151141 2 C py 101 -0.998948 4 C s
56 0.990828 2 C dyy 38 0.958302 2 C pz
10 0.916186 1 C s 177 -0.920250 10 H s
Vector 171 Occ=0.000000D+00 E= 4.997846D+00
MO Center= 1.2D-01, -1.2D+00, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.076281 4 C px 102 1.061109 4 C px
137 1.023357 6 H s 139 0.860018 6 H px
46 -0.793447 2 C pz 9 0.773444 1 C pz
156 -0.732335 8 H s 127 -0.693888 5 H s
138 0.685537 6 H s 113 0.592215 4 C dxx
Vector 172 Occ=0.000000D+00 E= 5.036381D+00
MO Center= -1.3D+00, -7.2D-01, -6.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.276326 9 H s 22 -1.098288 1 C dyz
126 -1.084517 5 H s 109 -1.054828 4 C s
9 1.047290 1 C pz 8 1.009650 1 C py
64 -0.982294 3 Cl s 176 0.858152 10 H s
55 0.833266 2 C dxz 57 0.702080 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.052055D+00
MO Center= -1.3D+00, -2.8D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.639763 2 C s 109 -2.246610 4 C s
8 1.205394 1 C py 146 -1.207388 7 H s
54 1.031606 2 C dxy 9 -0.922334 1 C pz
14 -0.876394 1 C s 39 -0.826895 2 C s
150 0.789115 7 H py 156 0.772768 8 H s
Vector 174 Occ=0.000000D+00 E= 8.712507D+00
MO Center= 2.8D-01, -9.7D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.054425 2 C s 101 5.360459 4 C s
43 -4.291705 2 C s 35 3.903248 2 C s
105 3.461104 4 C s 116 -2.358292 4 C dyy
113 -2.345811 4 C dxx 118 -2.339672 4 C dzz
50 -2.270490 2 C dyy 56 -2.256623 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795528D+00
MO Center= -1.1D+00, -4.5D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.030025 1 C s 6 5.831976 1 C s
39 3.670325 2 C s 105 -3.234662 4 C s
18 -2.792285 1 C dxx 21 -2.786509 1 C dyy
23 -2.794724 1 C dzz 35 2.281963 2 C s
27 -2.256150 1 C dyy 24 -2.198172 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.839948D+00
MO Center= -2.2D-01, -7.7D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.515689 2 C s 105 -5.028024 4 C s
10 -4.889846 1 C s 101 -3.797238 4 C s
35 3.498223 2 C s 6 -2.985927 1 C s
52 -1.986596 2 C dzz 50 -1.955934 2 C dyy
58 -1.961268 2 C dzz 47 -1.925763 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441495D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.027975 3 Cl s 63 4.804369 3 Cl s
61 -3.153960 3 Cl s 84 -2.580024 3 Cl dxx
87 -2.582670 3 Cl dyy 89 -2.582358 3 Cl dzz
90 -2.009205 3 Cl dxx 93 -1.996102 3 Cl dyy
95 -1.995762 3 Cl dzz 80 -1.483183 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613695D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.439142 3 Cl py 66 2.418062 3 Cl py
70 -2.392227 3 Cl pz 67 -2.371783 3 Cl pz
72 -1.735800 3 Cl py 73 1.705137 3 Cl pz
43 -1.690546 2 C s 109 1.162056 4 C s
75 0.948445 3 Cl py 76 -0.934049 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.616134D+01
MO Center= 5.0D-01, 9.5D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.201846 3 Cl px 65 3.174965 3 Cl px
71 -2.283349 3 Cl px 74 1.251885 3 Cl px
70 -1.215164 3 Cl pz 67 -1.205094 3 Cl pz
73 0.868725 3 Cl pz 39 0.679155 2 C s
77 -0.583234 3 Cl px 43 -0.538403 2 C s
Vector 180 Occ=0.000000D+00 E= 2.724045D+01
MO Center= 4.9D-01, 9.3D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.475729 3 Cl py 69 2.471960 3 Cl py
67 2.250521 3 Cl pz 70 2.246806 3 Cl pz
39 2.050936 2 C s 72 -1.922040 3 Cl py
73 -1.750554 3 Cl pz 75 1.392650 3 Cl py
43 -1.373449 2 C s 76 1.277955 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463498D+01
MO Center= 4.3D-01, -1.3D+00, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.927591 4 C s 39 5.611727 2 C s
101 5.602560 4 C s 97 -3.964764 4 C s
43 -3.704066 2 C s 14 2.442447 1 C s
116 -2.410286 4 C dyy 118 -2.400650 4 C dzz
113 -2.373702 4 C dxx 96 2.252077 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497412D+01
MO Center= -1.2D+00, -3.9D-01, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.237328 1 C s 6 5.370818 1 C s
39 4.311032 2 C s 2 -4.041998 1 C s
105 -3.234877 4 C s 18 -2.472877 1 C dxx
24 -2.478749 1 C dxx 21 -2.439685 1 C dyy
23 -2.451076 1 C dzz 27 -2.392133 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535482D+01
MO Center= -2.5D-01, -4.9D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.991552 2 C s 10 -5.791820 1 C s
105 -4.764750 4 C s 35 3.858793 2 C s
31 -3.733858 2 C s 43 -3.464426 2 C s
58 -2.887054 2 C dzz 53 -2.742858 2 C dxx
56 -2.751186 2 C dyy 109 2.650397 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214175D+02
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764380 3 Cl s
59 -1.555374 3 Cl s 64 1.154899 3 Cl s
63 1.091151 3 Cl s 62 0.778552 3 Cl s
84 -0.619365 3 Cl dxx 87 -0.619875 3 Cl dyy
89 -0.619815 3 Cl dzz 90 -0.456097 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.984 0.985 0.963 0.991 0.949 0.986 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.905 0.984 0.993 0.988 0.972 0.984 0.859 0.805 0.982 0.899
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 38 39 40
overlap 0.874 0.900 0.918 0.694 0.599 0.711 0.857 0.602 0.944 0.735
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 44 45 46 47 48 49 50
overlap 0.687 0.929 0.703 0.683 0.993 0.973 0.988 0.991 0.978 0.779
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.786 0.992 0.962 0.965 0.996 0.991 0.979 0.992 0.992 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 70
overlap 0.987 0.938 0.930 0.922 0.988 0.869 0.870 0.826 0.796 0.745
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 75 74 76 77 78 79 80
overlap 0.768 0.979 0.976 0.711 0.713 0.970 0.984 0.998 0.997 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 0.989 0.993 0.987 0.986 0.969 0.993 0.976 0.970 0.990 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 0.993 0.997 0.992 0.988 0.991 0.990 0.996 0.992 0.959 0.958
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 0.998 0.997 0.993 0.997 0.893 0.903 0.941 0.941 0.931
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.920 0.967 0.985 0.990 0.990 0.999 0.999 1.000 0.998 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 0.998 0.998 0.999 0.999 0.986 0.983 0.978 0.860 0.843 0.974
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.965 0.996 0.993 0.978 0.963 0.962 0.967 0.883 0.881 0.889
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.817 0.905 0.956 0.918 0.933 0.917 0.865 0.891 0.981 0.977
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.976 0.997 0.995 0.984 0.738 0.984 0.716 0.964 0.993 0.955
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.936 0.997 0.978 0.973 0.872 0.876 0.969 0.979 0.977 0.687
alpha 171 172 173 174 175 176 177 178 179 180
beta 170 172 173 174 175 176 177 178 179 180
overlap 0.691 0.922 0.949 0.956 0.931 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02611357 y = 0.05780498 z = 0.21693471
moments of inertia (a.u.)
------------------
374.665349014401 -38.731098481047 -87.772641733389
-38.731098481047 308.113611741683 -111.999892451964
-87.772641733389 -111.999892451964 463.061475542232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.300887 0.867179 1.836349 -3.004414
1 0 1 0 -0.602727 2.569562 0.027951 -3.200240
1 0 0 1 -0.542055 -2.607512 -2.871844 4.937302
2 2 0 0 -23.791435 -74.423142 -72.714244 123.345950
2 1 1 0 -0.573594 -7.495090 -9.788156 16.709653
2 1 0 1 -0.398678 -23.863127 -23.717267 47.181716
2 0 2 0 -24.805763 -91.972797 -81.581638 148.748671
2 0 1 1 -0.969899 -29.108333 -26.755167 54.893602
2 0 0 2 -24.623911 -45.644304 -43.465287 64.485680
Line search:
step= 1.00 grad=-1.2D-04 hess= 3.3D-05 energy= -578.048392 mode=downhill
new step= 1.77 predicted energy= -578.048411
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55757629 -0.30456347 -0.54611632
2 C 6.0000 -0.04301743 -0.29475886 -0.50836410
3 Cl 17.0000 0.49287276 0.96235885 0.75379870
4 C 6.0000 0.55775785 -1.58155591 -0.14803305
5 H 1.0000 0.02901744 -2.23411523 0.53124242
6 H 1.0000 1.59585550 -1.78295609 -0.35621018
7 H 1.0000 -1.94632737 0.67519655 -0.81417695
8 H 1.0000 -1.95533932 -0.58702625 0.42776903
9 H 1.0000 -1.89160567 -1.03697760 -1.28278152
10 H 1.0000 0.38030838 0.10461874 -1.42576364
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.1755015391
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1487924845 -2.9979157210 5.0636648489
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 3890.0
Time prior to 1st pass: 3890.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0483277526 -7.34D+02 1.08D-04 1.06D-04 3912.3
8.16D-05 7.36D-05
d= 0,ls=0.0,diis 2 -578.0484036698 -7.59D-05 3.05D-05 3.95D-06 3934.7
2.78D-05 5.65D-06
d= 0,ls=0.0,diis 3 -578.0484120480 -8.38D-06 1.27D-05 5.17D-07 3957.1
1.14D-05 1.33D-06
d= 0,ls=0.0,diis 4 -578.0484137254 -1.68D-06 7.13D-06 2.85D-07 3979.4
6.79D-06 3.88D-07
d= 0,ls=0.0,diis 5 -578.0484141758 -4.50D-07 2.36D-06 1.75D-08 4001.8
1.91D-06 2.50D-08
Total DFT energy = -578.048414175807
One electron energy = -1102.813392988359
Coulomb energy = 415.254840101624
Exchange-Corr. energy = -46.665362828134
Nuclear repulsion energy = 156.175501539062
Numeric. integr. density = 40.999992679472
Total iterative time = 111.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026535D+02
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061545D+01
MO Center= -4.3D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453164 2 C s
39 0.072714 2 C s 43 -0.026565 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056929D+01
MO Center= 5.6D-01, -1.6D+00, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453596 4 C s
105 0.048951 4 C s 101 0.031518 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054759D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566362 1 C s 2 0.453579 1 C s
10 0.052955 1 C s 6 0.030836 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795225D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498404 3 Cl s
60 -0.327517 3 Cl s 59 -0.121973 3 Cl s
64 0.025022 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521428D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.929929 3 Cl py 67 0.776381 3 Cl pz
65 0.257000 3 Cl px 69 0.252110 3 Cl py
70 0.210483 3 Cl pz 68 0.069679 3 Cl px
72 0.034337 3 Cl py 73 0.028943 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513958D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.749491 3 Cl py 65 0.740397 3 Cl px
67 0.652151 3 Cl pz 69 -0.203082 3 Cl py
68 0.200620 3 Cl px 70 0.176708 3 Cl pz
71 0.026758 3 Cl px 72 -0.026844 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513572D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.959609 3 Cl px 67 -0.711517 3 Cl pz
66 0.328849 3 Cl py 68 0.260012 3 Cl px
70 -0.192786 3 Cl pz 69 0.089106 3 Cl py
71 0.034584 3 Cl px 73 -0.025670 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.655152D-01
MO Center= 8.6D-02, 6.6D-02, 3.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.425152 3 Cl s 35 0.311638 2 C s
62 -0.248452 3 Cl s 101 0.168588 4 C s
6 0.148559 1 C s 64 0.137275 3 Cl s
61 -0.129236 3 Cl s 31 -0.109001 2 C s
105 0.090928 4 C s 80 0.089559 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581769D-01
MO Center= -6.0D-03, 5.3D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.498796 3 Cl s 62 -0.290725 3 Cl s
6 -0.216161 1 C s 101 -0.206341 4 C s
64 0.194677 3 Cl s 35 -0.165948 2 C s
61 -0.151528 3 Cl s 105 -0.100584 4 C s
109 -0.096336 4 C s 43 0.088695 2 C s
Vector 11 Occ=1.000000D+00 E=-7.963734D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341003 4 C s 6 0.334521 1 C s
105 -0.166562 4 C s 10 0.129722 1 C s
2 -0.118586 1 C s 97 0.118682 4 C s
36 -0.098191 2 C px 1 -0.077438 1 C s
96 0.076665 4 C s 146 0.069672 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741168D-01
MO Center= -7.9D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336725 2 C s 101 -0.207097 4 C s
6 -0.158300 1 C s 63 -0.158202 3 Cl s
176 0.116762 10 H s 105 -0.111811 4 C s
175 0.111491 10 H s 31 -0.102557 2 C s
64 -0.097792 3 Cl s 103 0.096635 4 C py
Vector 13 Occ=1.000000D+00 E=-5.644638D-01
MO Center= 1.5D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.190525 2 C s 102 0.186210 4 C px
136 0.156949 6 H s 38 -0.146664 2 C pz
98 0.129338 4 C px 135 0.115746 6 H s
42 -0.107860 2 C pz 9 -0.098145 1 C pz
146 0.097368 7 H s 34 -0.096071 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.236117D-01
MO Center= -6.5D-01, -2.4D-01, -3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.176242 1 C py 166 -0.154795 9 H s
64 -0.152655 3 Cl s 37 0.151111 2 C py
76 -0.138464 3 Cl pz 75 -0.127311 3 Cl py
4 0.120445 1 C py 74 -0.117314 3 Cl px
165 -0.116185 9 H s 9 0.115078 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.109888D-01
MO Center= -2.5D-01, -9.3D-01, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188960 4 C py 126 -0.165606 5 H s
36 0.142742 2 C px 156 0.134976 8 H s
99 0.128001 4 C py 125 -0.123088 5 H s
7 -0.122351 1 C px 75 -0.120563 3 Cl py
9 0.107788 1 C pz 38 0.106906 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.563864D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.180767 2 C px 7 0.168767 1 C px
75 0.153426 3 Cl py 40 -0.140958 2 C px
102 0.127767 4 C px 9 0.123117 1 C pz
104 -0.119410 4 C pz 76 0.118553 3 Cl pz
136 0.118108 6 H s 32 -0.116166 2 C px
Vector 17 Occ=1.000000D+00 E=-4.474413D-01
MO Center= -8.6D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173619 1 C py 76 0.160652 3 Cl pz
43 -0.159287 2 C s 156 -0.154217 8 H s
146 0.146770 7 H s 12 0.143302 1 C py
37 -0.141322 2 C py 9 -0.126665 1 C pz
103 0.123785 4 C py 4 0.120955 1 C py
Vector 18 Occ=1.000000D+00 E=-4.368028D-01
MO Center= -5.7D-01, -2.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.212678 3 Cl py 166 -0.148894 9 H s
9 0.141055 1 C pz 66 -0.136387 3 Cl py
102 -0.132224 4 C px 8 0.128370 1 C py
38 -0.120950 2 C pz 13 0.113077 1 C pz
76 0.113430 3 Cl pz 42 -0.112276 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.656044D-01
MO Center= 3.9D-01, 6.7D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.316572 3 Cl px 76 0.304274 3 Cl pz
75 -0.282703 3 Cl py 77 0.214104 3 Cl px
78 -0.205249 3 Cl py 79 0.198692 3 Cl pz
65 -0.194715 3 Cl px 67 -0.187785 3 Cl pz
66 0.173772 3 Cl py 71 0.147871 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.583732D-01
MO Center= 3.6D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.415559 3 Cl px 76 -0.297658 3 Cl pz
77 0.287062 3 Cl px 65 -0.255454 3 Cl px
79 -0.209957 3 Cl pz 71 0.194817 3 Cl px
67 0.182287 3 Cl pz 75 0.146743 3 Cl py
73 -0.138836 3 Cl pz 176 -0.134308 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863709D-01
MO Center= 4.9D-01, -1.1D+00, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.337013 4 C pz 104 0.306913 4 C pz
75 0.272716 3 Cl py 43 0.245335 2 C s
107 0.201771 4 C py 80 -0.200530 3 Cl s
100 0.200601 4 C pz 78 0.193301 3 Cl py
103 0.183571 4 C py 66 -0.161671 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.114921D-03
MO Center= -5.6D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.107749 1 C s 109 3.133523 4 C s
43 -2.003116 2 C s 178 -1.618103 10 H s
168 -1.551272 9 H s 128 -1.188528 5 H s
138 -1.112448 6 H s 44 1.003189 2 C px
148 -0.855735 7 H s 46 -0.840616 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.338518D-02
MO Center= -4.6D-01, -1.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.183887 2 C s 14 -4.299048 1 C s
178 -3.302112 10 H s 128 2.183951 5 H s
158 1.437609 8 H s 109 -1.367588 4 C s
138 -1.010385 6 H s 168 0.792444 9 H s
110 0.779927 4 C px 45 0.752363 2 C py
Vector 24 Occ=0.000000D+00 E= 1.562159D-02
MO Center= 1.6D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.155900 1 C s 138 3.014058 6 H s
109 -2.942772 4 C s 148 -2.003494 7 H s
128 1.432367 5 H s 110 -1.064043 4 C px
178 -0.803092 10 H s 168 -0.789965 9 H s
158 -0.759644 8 H s 43 -0.719841 2 C s
Vector 25 Occ=0.000000D+00 E= 3.119634D-02
MO Center= -2.1D+00, -9.1D-01, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.571793 9 H s 43 2.498519 2 C s
158 -2.435825 8 H s 148 -2.262716 7 H s
14 -1.338567 1 C s 16 1.197617 1 C py
17 1.117563 1 C pz 80 -0.816140 3 Cl s
44 -0.541453 2 C px 15 -0.492126 1 C px
Vector 26 Occ=0.000000D+00 E= 3.905854D-02
MO Center= -3.8D-02, -8.5D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.497494 2 C s 14 -4.663289 1 C s
138 4.655688 6 H s 128 -3.950019 5 H s
178 -3.789785 10 H s 109 -3.339181 4 C s
110 -2.183229 4 C px 148 2.027362 7 H s
80 -1.597098 3 Cl s 112 1.537320 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.825335D-02
MO Center= -9.6D-01, -3.8D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.018333 2 C s 109 -4.422693 4 C s
128 4.269794 5 H s 158 -4.014330 8 H s
148 3.604119 7 H s 138 -3.466520 6 H s
110 2.928374 4 C px 80 -2.783032 3 Cl s
46 2.412650 2 C pz 16 -1.918350 1 C py
Vector 28 Occ=0.000000D+00 E= 4.872969D-02
MO Center= 2.5D-01, 8.3D-01, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.359764 4 C s 43 -5.668723 2 C s
80 -3.988870 3 Cl s 14 3.432160 1 C s
148 -2.706047 7 H s 45 2.601030 2 C py
158 2.333545 8 H s 46 1.810489 2 C pz
82 1.551629 3 Cl py 178 1.497899 10 H s
Vector 29 Occ=0.000000D+00 E= 7.420902D-02
MO Center= 2.7D-01, -4.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.862614 2 C s 109 -9.936575 4 C s
14 -8.391063 1 C s 168 -3.799176 9 H s
178 3.811307 10 H s 46 3.297456 2 C pz
15 -3.235516 1 C px 45 -2.986879 2 C py
111 -2.658901 4 C py 44 -2.447544 2 C px
Vector 30 Occ=0.000000D+00 E= 8.675868D-02
MO Center= -5.5D-01, -3.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.551079 4 C s 43 -4.970916 2 C s
45 4.683522 2 C py 111 2.749785 4 C py
158 -2.731569 8 H s 80 -2.442183 3 Cl s
16 -2.290149 1 C py 14 1.781573 1 C s
128 1.323025 5 H s 148 1.191561 7 H s
Vector 31 Occ=0.000000D+00 E= 8.999697D-02
MO Center= -6.0D-01, -5.2D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.990052 2 C s 14 -11.793159 1 C s
109 -5.881608 4 C s 44 -5.127409 2 C px
15 -4.653529 1 C px 178 2.338696 10 H s
80 -2.118121 3 Cl s 110 1.939488 4 C px
148 -1.829134 7 H s 46 1.723457 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.053786D-01
MO Center= -1.2D-01, 1.7D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.915620 2 C s 109 -11.577784 4 C s
14 -5.969508 1 C s 45 -4.845281 2 C py
111 -4.000458 4 C py 168 3.300626 9 H s
15 -2.509340 1 C px 17 2.412270 1 C pz
138 -2.301702 6 H s 110 2.176817 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107893D-01
MO Center= 1.3D-01, -3.2D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.750752 2 C s 14 -3.575131 1 C s
128 -3.443020 5 H s 158 2.596949 8 H s
44 -2.533232 2 C px 111 -2.153866 4 C py
45 2.108489 2 C py 80 -2.079930 3 Cl s
109 1.621315 4 C s 16 -1.288108 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256515D-01
MO Center= -3.9D-01, -4.8D-02, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.961008 4 C s 14 -11.937474 1 C s
43 -11.949690 2 C s 44 -8.119320 2 C px
46 -7.812803 2 C pz 45 6.690154 2 C py
80 5.476494 3 Cl s 111 5.037101 4 C py
158 -4.934566 8 H s 15 -4.685241 1 C px
Vector 35 Occ=0.000000D+00 E= 1.291678D-01
MO Center= 7.6D-01, -1.5D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.629769 1 C s 44 8.147636 2 C px
109 -7.965949 4 C s 43 6.088646 2 C s
111 -3.418684 4 C py 80 -3.034059 3 Cl s
112 2.844345 4 C pz 128 -2.499265 5 H s
15 2.272007 1 C px 81 -2.155511 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.296609D-01
MO Center= -4.5D-01, -3.9D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.440560 1 C s 43 -10.326354 2 C s
44 7.444521 2 C px 15 4.177629 1 C px
111 -4.019875 4 C py 128 -3.698152 5 H s
80 3.485200 3 Cl s 46 -3.386650 2 C pz
109 -2.340255 4 C s 112 2.315450 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.323880D-01
MO Center= 1.4D-01, -2.2D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.383723 2 C s 80 -10.628456 3 Cl s
14 -8.063300 1 C s 46 5.871073 2 C pz
45 4.505190 2 C py 109 -4.092647 4 C s
15 -3.768915 1 C px 83 3.305518 3 Cl pz
17 -2.567324 1 C pz 112 -2.290957 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364577D-01
MO Center= -4.0D-01, -1.0D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.783807 2 C px 109 -4.319539 4 C s
168 3.931575 9 H s 111 -3.489359 4 C py
128 -3.477418 5 H s 15 3.119710 1 C px
43 -2.163422 2 C s 105 2.084990 4 C s
110 -1.922156 4 C px 158 1.885249 8 H s
Vector 39 Occ=0.000000D+00 E= 1.491227D-01
MO Center= -2.6D-01, -6.3D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.872828 2 C s 14 -10.220255 1 C s
110 5.323304 4 C px 138 -5.069338 6 H s
178 -4.529632 10 H s 148 4.041726 7 H s
158 2.882137 8 H s 109 -2.522564 4 C s
128 2.526103 5 H s 16 -2.295753 1 C py
Vector 40 Occ=0.000000D+00 E= 1.506337D-01
MO Center= -2.4D-01, -5.6D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.636029 1 C s 109 -6.186850 4 C s
148 5.237904 7 H s 138 -5.006946 6 H s
110 4.757049 4 C px 16 -4.576743 1 C py
178 4.474347 10 H s 46 4.439294 2 C pz
111 -4.142582 4 C py 15 3.322416 1 C px
Vector 41 Occ=0.000000D+00 E= 1.618553D-01
MO Center= 5.5D-01, -8.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.585919 4 C s 14 -12.681966 1 C s
44 -7.518983 2 C px 46 5.282082 2 C pz
178 5.211105 10 H s 138 -4.630639 6 H s
43 -4.335514 2 C s 15 -3.637371 1 C px
111 3.251197 4 C py 112 -3.171567 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.694309D-01
MO Center= -5.1D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.551978 2 C s 14 -24.458801 1 C s
138 8.047963 6 H s 128 -7.559902 5 H s
110 -6.867162 4 C px 109 -6.222533 4 C s
15 -5.262293 1 C px 112 4.659948 4 C pz
178 -4.369380 10 H s 45 -2.625631 2 C py
Vector 43 Occ=0.000000D+00 E= 1.840931D-01
MO Center= -1.1D+00, -7.5D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.315735 4 C s 43 -15.498999 2 C s
148 -5.894661 7 H s 168 5.888311 9 H s
45 5.623226 2 C py 110 -5.298094 4 C px
16 4.943746 1 C py 80 -4.250817 3 Cl s
111 3.652598 4 C py 46 -3.452644 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.849859D-01
MO Center= -8.3D-01, -8.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.121468 2 C s 109 -24.749620 4 C s
14 -19.352113 1 C s 80 -9.332356 3 Cl s
44 -7.323017 2 C px 110 6.926683 4 C px
46 6.457845 2 C pz 158 -6.136912 8 H s
128 4.600115 5 H s 168 4.431842 9 H s
Vector 45 Occ=0.000000D+00 E= 2.166244D-01
MO Center= -8.4D-01, -4.0D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.331071 4 C s 43 -6.428261 2 C s
45 6.056080 2 C py 178 -4.175153 10 H s
46 -3.553221 2 C pz 111 3.159049 4 C py
147 -2.531595 7 H s 14 2.341551 1 C s
177 -2.171342 10 H s 158 -2.117017 8 H s
Vector 46 Occ=0.000000D+00 E= 2.298251D-01
MO Center= -8.4D-01, -8.5D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.262568 2 C s 14 -15.675850 1 C s
44 -7.659251 2 C px 80 -4.614798 3 Cl s
109 -4.556544 4 C s 15 -3.926231 1 C px
110 3.441244 4 C px 127 2.967837 5 H s
128 2.424237 5 H s 46 2.395331 2 C pz
Vector 47 Occ=0.000000D+00 E= 2.388545D-01
MO Center= -5.6D-01, -6.6D-02, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.391155 4 C s 80 -14.666583 3 Cl s
43 -10.234514 2 C s 45 8.760461 2 C py
110 -4.776806 4 C px 14 4.667327 1 C s
111 3.798006 4 C py 16 3.281725 1 C py
64 3.123423 3 Cl s 83 3.093454 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.491721D-01
MO Center= 1.2D-01, -4.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.454700 2 C s 80 -17.134960 3 Cl s
14 -8.249560 1 C s 46 7.442678 2 C pz
110 4.141833 4 C px 82 3.838773 3 Cl py
137 -3.755062 6 H s 138 -3.773056 6 H s
109 -3.500172 4 C s 83 2.963335 3 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.821947D-01
MO Center= 2.9D-01, -8.4D-01, -4.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.729334 2 C s 109 -9.769723 4 C s
14 -9.091473 1 C s 110 -4.956705 4 C px
44 4.670952 2 C px 177 -4.100363 10 H s
112 3.838605 4 C pz 138 3.680085 6 H s
111 -3.525132 4 C py 137 3.447384 6 H s
Vector 50 Occ=0.000000D+00 E= 2.999059D-01
MO Center= -7.6D-01, -2.3D-01, -4.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -22.562742 2 C s 14 21.447436 1 C s
109 9.477641 4 C s 10 9.386082 1 C s
39 -8.561190 2 C s 178 4.891766 10 H s
147 -3.963893 7 H s 148 -3.829139 7 H s
157 -3.542634 8 H s 105 3.507303 4 C s
Vector 51 Occ=0.000000D+00 E= 3.016958D-01
MO Center= -6.3D-02, -7.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.931874 1 C s 109 -8.371746 4 C s
110 6.280120 4 C px 15 4.761613 1 C px
46 4.528204 2 C pz 138 -4.387778 6 H s
43 -4.335161 2 C s 45 -3.981230 2 C py
105 3.357095 4 C s 39 -2.989351 2 C s
Vector 52 Occ=0.000000D+00 E= 3.392147D-01
MO Center= -7.2D-01, -4.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.797670 2 C s 109 -24.202332 4 C s
80 -18.781539 3 Cl s 46 7.776229 2 C pz
14 6.008952 1 C s 157 -5.913855 8 H s
177 -5.520702 10 H s 111 -5.255612 4 C py
110 4.096790 4 C px 167 -3.934417 9 H s
Vector 53 Occ=0.000000D+00 E= 4.159170D-01
MO Center= -5.1D-01, -5.3D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.656124 4 C s 10 -5.182982 1 C s
14 -2.890222 1 C s 101 -2.674802 4 C s
167 2.427030 9 H s 44 -1.919449 2 C px
6 1.844530 1 C s 16 1.683454 1 C py
168 1.634578 9 H s 107 1.556362 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215477D-01
MO Center= 1.0D-01, 3.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.046455 2 C s 14 -6.584867 1 C s
109 -6.322595 4 C s 10 -5.392648 1 C s
80 -4.774828 3 Cl s 105 -4.632615 4 C s
39 -2.727456 2 C s 46 2.518244 2 C pz
45 -2.251906 2 C py 44 -2.223826 2 C px
Vector 55 Occ=0.000000D+00 E= 4.406658D-01
MO Center= -5.1D-01, 2.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.382592 2 C s 109 -6.898485 4 C s
46 4.952550 2 C pz 10 -4.077359 1 C s
105 -3.852552 4 C s 178 3.559947 10 H s
39 3.407350 2 C s 110 3.414960 4 C px
44 -3.191300 2 C px 45 -2.940660 2 C py
Vector 56 Occ=0.000000D+00 E= 4.482182D-01
MO Center= -3.4D-01, -7.9D-01, -4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.171233 1 C s 43 5.072626 2 C s
80 -4.237848 3 Cl s 128 4.039800 5 H s
110 3.835082 4 C px 138 -3.586484 6 H s
147 -3.143995 7 H s 14 2.620666 1 C s
112 -2.581066 4 C pz 137 -2.391358 6 H s
Vector 57 Occ=0.000000D+00 E= 4.542840D-01
MO Center= 3.6D-01, -3.0D-02, 4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.983560 4 C s 43 -8.909517 2 C s
105 -4.597730 4 C s 39 4.064350 2 C s
64 -3.221758 3 Cl s 45 2.974536 2 C py
14 2.680437 1 C s 148 -2.024506 7 H s
80 -1.998450 3 Cl s 111 1.976267 4 C py
Vector 58 Occ=0.000000D+00 E= 4.777610D-01
MO Center= -1.4D-01, -2.9D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.304409 4 C s 39 6.005520 2 C s
10 -5.455023 1 C s 43 3.650749 2 C s
64 -2.771422 3 Cl s 14 2.599405 1 C s
109 2.562325 4 C s 46 -2.216488 2 C pz
17 2.198559 1 C pz 128 -2.035679 5 H s
Vector 59 Occ=0.000000D+00 E= 4.916381D-01
MO Center= -6.3D-02, 2.4D-01, -4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.973491 1 C s 109 6.970438 4 C s
43 -3.987084 2 C s 14 -3.415084 1 C s
39 -3.359042 2 C s 80 3.129711 3 Cl s
44 -2.248395 2 C px 6 -2.002931 1 C s
137 -1.581098 6 H s 64 -1.555478 3 Cl s
Vector 60 Occ=0.000000D+00 E= 4.960216D-01
MO Center= 3.7D-01, 7.7D-01, 6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.010211 2 C s 14 2.671624 1 C s
43 -2.243514 2 C s 10 -2.015646 1 C s
77 -1.986729 3 Cl px 44 1.938915 2 C px
138 -1.703105 6 H s 15 1.538967 1 C px
148 1.300945 7 H s 158 1.239226 8 H s
Vector 61 Occ=0.000000D+00 E= 5.070128D-01
MO Center= -2.3D-01, 6.3D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.359749 2 C s 14 -11.072423 1 C s
39 -8.980405 2 C s 10 8.400420 1 C s
109 -7.694939 4 C s 46 7.406341 2 C pz
80 -5.924025 3 Cl s 44 -4.467980 2 C px
178 3.982967 10 H s 45 -2.673785 2 C py
Vector 62 Occ=0.000000D+00 E= 5.206416D-01
MO Center= 3.7D-03, -3.4D-01, -3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.545441 2 C s 14 -11.636419 1 C s
80 -5.722084 3 Cl s 105 -4.095818 4 C s
109 2.460804 4 C s 15 -2.409768 1 C px
44 -2.359768 2 C px 177 -2.209505 10 H s
178 -2.079502 10 H s 128 -1.784014 5 H s
Vector 63 Occ=0.000000D+00 E= 5.278373D-01
MO Center= 2.9D-01, -4.3D-01, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.042642 2 C s 43 -6.836275 2 C s
109 5.872767 4 C s 14 -4.827421 1 C s
105 -3.740965 4 C s 44 -2.849283 2 C px
45 2.772375 2 C py 111 2.655796 4 C py
35 -2.405252 2 C s 46 -2.269073 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.465642D-01
MO Center= 4.3D-02, -9.4D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.117697 4 C s 109 -4.206052 4 C s
138 2.910930 6 H s 43 2.324719 2 C s
110 -1.969899 4 C px 101 -1.914687 4 C s
168 1.764961 9 H s 16 1.756054 1 C py
46 -1.734535 2 C pz 112 1.632166 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.540369D-01
MO Center= -2.6D-01, -4.0D-01, -4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.118682 2 C s 10 -7.219059 1 C s
14 3.414142 1 C s 177 -3.277088 10 H s
35 -3.036205 2 C s 43 2.551833 2 C s
80 -2.341206 3 Cl s 158 -2.097173 8 H s
6 2.085127 1 C s 53 -1.844585 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.700916D-01
MO Center= -2.9D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.689667 4 C s 80 6.533442 3 Cl s
10 -5.716364 1 C s 14 -5.739143 1 C s
64 -3.257477 3 Cl s 127 3.171353 5 H s
167 2.316973 9 H s 46 -2.258840 2 C pz
137 2.218848 6 H s 15 -2.000576 1 C px
Vector 67 Occ=0.000000D+00 E= 5.760141D-01
MO Center= -6.6D-01, -8.1D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.515094 2 C s 39 -7.666907 2 C s
14 -6.684408 1 C s 109 -3.498550 4 C s
80 -3.345091 3 Cl s 105 2.835076 4 C s
167 2.760154 9 H s 110 2.281925 4 C px
10 -2.157163 1 C s 12 1.928938 1 C py
Vector 68 Occ=0.000000D+00 E= 5.854767D-01
MO Center= -3.1D-01, -7.7D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.150265 1 C s 105 -3.818458 4 C s
43 3.601021 2 C s 147 -2.369332 7 H s
137 2.349966 6 H s 128 -2.321952 5 H s
6 -2.155233 1 C s 168 2.137358 9 H s
112 1.779812 4 C pz 44 1.767328 2 C px
Vector 69 Occ=0.000000D+00 E= 5.951725D-01
MO Center= -7.4D-01, -1.9D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.587619 2 C s 14 -5.717157 1 C s
105 -3.815547 4 C s 10 -3.113680 1 C s
147 2.978423 7 H s 148 -2.577189 7 H s
12 -2.487465 1 C py 15 -2.054224 1 C px
44 -1.964018 2 C px 39 1.937735 2 C s
Vector 70 Occ=0.000000D+00 E= 6.109729D-01
MO Center= -9.3D-01, -5.1D-01, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.334645 2 C s 14 6.109507 1 C s
80 -5.789024 3 Cl s 44 3.762636 2 C px
157 -3.048538 8 H s 11 -2.939447 1 C px
15 2.773371 1 C px 158 2.761177 8 H s
13 2.733132 1 C pz 35 -2.495745 2 C s
Vector 71 Occ=0.000000D+00 E= 6.151009D-01
MO Center= -5.9D-01, -2.4D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.713558 4 C s 39 -3.929457 2 C s
109 2.508598 4 C s 43 -1.974549 2 C s
41 1.876944 2 C py 157 1.884184 8 H s
12 1.811615 1 C py 127 -1.803879 5 H s
147 -1.642977 7 H s 110 -1.514580 4 C px
Vector 72 Occ=0.000000D+00 E= 6.180908D-01
MO Center= -2.9D-01, -3.8D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.088608 2 C s 109 -8.727824 4 C s
64 -3.644745 3 Cl s 39 3.077870 2 C s
10 -2.963292 1 C s 110 2.815901 4 C px
167 -2.562434 9 H s 137 -2.052574 6 H s
46 1.994246 2 C pz 14 -1.976284 1 C s
Vector 73 Occ=0.000000D+00 E= 6.349834D-01
MO Center= 2.0D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.948989 2 C s 14 -15.979255 1 C s
39 12.936462 2 C s 109 -10.221414 4 C s
10 -7.707458 1 C s 177 -5.986259 10 H s
64 -5.136875 3 Cl s 105 -4.299858 4 C s
15 -2.770952 1 C px 35 -2.727225 2 C s
Vector 74 Occ=0.000000D+00 E= 6.616805D-01
MO Center= 3.4D-01, -9.4D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.353321 2 C s 109 -9.025068 4 C s
10 5.603583 1 C s 110 4.731775 4 C px
46 4.364954 2 C pz 80 -3.982131 3 Cl s
137 -3.942244 6 H s 44 -3.610951 2 C px
14 -3.577587 1 C s 106 3.422020 4 C px
Vector 75 Occ=0.000000D+00 E= 6.703553D-01
MO Center= -4.9D-01, -3.9D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.826495 4 C s 43 9.699443 2 C s
10 8.481970 1 C s 14 7.772161 1 C s
64 -7.441274 3 Cl s 157 -4.293188 8 H s
167 -3.332371 9 H s 177 -2.894917 10 H s
45 -2.777890 2 C py 63 2.631493 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.958147D-01
MO Center= 5.9D-02, -5.2D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.418366 4 C s 80 9.533025 3 Cl s
39 -9.279809 2 C s 109 -9.286417 4 C s
45 -4.853549 2 C py 10 -4.602959 1 C s
107 4.612748 4 C py 41 4.502512 2 C py
43 -3.607030 2 C s 64 -3.204074 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.333385D-01
MO Center= -3.1D-01, -2.1D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.245904 2 C s 109 -12.918709 4 C s
80 -10.563218 3 Cl s 39 -9.962084 2 C s
14 5.022222 1 C s 105 4.989688 4 C s
46 4.677705 2 C pz 64 4.074788 3 Cl s
35 3.620735 2 C s 157 -3.550983 8 H s
Vector 78 Occ=0.000000D+00 E= 7.416477D-01
MO Center= -5.6D-01, -5.5D-01, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.474856 2 C s 39 -15.437528 2 C s
14 -11.707166 1 C s 10 10.848631 1 C s
109 -7.141522 4 C s 40 4.479262 2 C px
35 4.052610 2 C s 11 3.384044 1 C px
105 2.990665 4 C s 15 -2.614406 1 C px
Vector 79 Occ=0.000000D+00 E= 7.937184D-01
MO Center= -1.3D-01, -3.2D-02, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.029110 2 C s 43 -11.033579 2 C s
14 8.648009 1 C s 10 -4.680030 1 C s
105 -3.929545 4 C s 35 -3.075265 2 C s
80 2.406740 3 Cl s 11 -2.011648 1 C px
64 -1.970256 3 Cl s 109 1.949750 4 C s
Vector 80 Occ=0.000000D+00 E= 8.117694D-01
MO Center= -3.2D-01, -6.5D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.484779 1 C s 39 3.347110 2 C s
43 -2.890537 2 C s 109 2.472139 4 C s
106 -2.447833 4 C px 105 -2.117408 4 C s
12 2.082003 1 C py 136 1.884786 6 H s
147 -1.591671 7 H s 40 1.510433 2 C px
Vector 81 Occ=0.000000D+00 E= 8.548589D-01
MO Center= -4.0D-01, -3.6D-01, 6.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.590757 1 C s 14 -4.647997 1 C s
39 -4.424025 2 C s 43 4.145437 2 C s
105 -2.982023 4 C s 64 2.238957 3 Cl s
6 -1.752098 1 C s 11 1.392267 1 C px
101 1.273403 4 C s 110 -1.261531 4 C px
Vector 82 Occ=0.000000D+00 E= 8.713434D-01
MO Center= 1.4D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.577682 3 Cl s 43 7.118620 2 C s
39 -5.754396 2 C s 80 -4.691940 3 Cl s
63 -2.829806 3 Cl s 105 -2.361159 4 C s
90 -1.759742 3 Cl dxx 10 1.745219 1 C s
93 -1.513466 3 Cl dyy 35 1.470842 2 C s
Vector 83 Occ=0.000000D+00 E= 9.093458D-01
MO Center= -4.4D-01, -7.2D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.084034 2 C s 40 -1.628967 2 C px
106 1.566805 4 C px 136 -1.428615 6 H s
44 1.400266 2 C px 80 -1.369074 3 Cl s
41 1.228161 2 C py 109 -1.230019 4 C s
110 -1.161830 4 C px 128 -1.060015 5 H s
Vector 84 Occ=0.000000D+00 E= 9.602805D-01
MO Center= -3.8D-01, -1.1D+00, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.145566 1 C s 39 -2.392298 2 C s
106 -2.257324 4 C px 109 1.984023 4 C s
43 -1.971547 2 C s 40 1.936698 2 C px
136 1.341153 6 H s 44 -1.085993 2 C px
14 -0.865901 1 C s 138 -0.868976 6 H s
Vector 85 Occ=0.000000D+00 E= 9.731744D-01
MO Center= 3.4D-01, -1.1D+00, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.772868 2 C s 109 -6.049274 4 C s
10 -4.723276 1 C s 105 4.113932 4 C s
64 3.567195 3 Cl s 39 -3.505146 2 C s
42 -2.566984 2 C pz 80 -2.358366 3 Cl s
6 1.549148 1 C s 40 -1.456942 2 C px
Vector 86 Occ=0.000000D+00 E= 1.010741D+00
MO Center= -4.9D-01, -4.1D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.520490 2 C s 42 4.508939 2 C pz
105 -3.398733 4 C s 41 -3.273406 2 C py
40 -3.121536 2 C px 43 -2.920389 2 C s
176 2.634622 10 H s 106 2.318717 4 C px
177 2.102074 10 H s 13 -1.787545 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.045538D+00
MO Center= -4.2D-01, -7.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.993841 2 C s 39 3.943009 2 C s
10 -3.200280 1 C s 64 3.020030 3 Cl s
105 -2.979153 4 C s 46 -2.256809 2 C pz
14 2.134417 1 C s 41 -1.872339 2 C py
109 1.826179 4 C s 110 -1.707439 4 C px
Vector 88 Occ=0.000000D+00 E= 1.057942D+00
MO Center= 3.4D-02, -6.0D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.818721 3 Cl s 39 5.290866 2 C s
14 2.988650 1 C s 35 -2.004180 2 C s
63 1.915366 3 Cl s 177 -1.529397 10 H s
41 1.517826 2 C py 43 -1.495263 2 C s
58 -1.478065 2 C dzz 109 1.365991 4 C s
Vector 89 Occ=0.000000D+00 E= 1.085969D+00
MO Center= -6.7D-01, -5.0D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.421129 2 C s 105 -5.173691 4 C s
39 4.791579 2 C s 12 -1.992901 1 C py
109 -1.988231 4 C s 64 -1.874085 3 Cl s
101 1.596810 4 C s 107 -1.573156 4 C py
80 -1.527812 3 Cl s 146 1.305162 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109426D+00
MO Center= -2.7D-01, -1.0D+00, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.381616 1 C s 109 -2.357308 4 C s
64 2.209577 3 Cl s 41 2.076263 2 C py
105 2.061151 4 C s 39 -2.004792 2 C s
43 -2.005531 2 C s 12 -1.708298 1 C py
40 -1.704377 2 C px 146 1.413137 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159380D+00
MO Center= -9.7D-01, -3.8D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.046762 1 C pz 42 -4.018622 2 C pz
10 3.154787 1 C s 39 -2.312686 2 C s
43 -1.950018 2 C s 166 1.748252 9 H s
14 1.703577 1 C s 41 -1.662015 2 C py
64 1.600140 3 Cl s 17 -1.504778 1 C pz
Vector 92 Occ=0.000000D+00 E= 1.185379D+00
MO Center= -9.3D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.680135 2 C s 39 7.128850 2 C s
14 -5.147850 1 C s 10 -4.515278 1 C s
64 -3.846358 3 Cl s 105 -3.347970 4 C s
109 -2.899049 4 C s 44 -2.452236 2 C px
27 2.191304 1 C dyy 6 2.110445 1 C s
Vector 93 Occ=0.000000D+00 E= 1.202127D+00
MO Center= -4.2D-01, -7.6D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.599897 2 C s 109 -4.696522 4 C s
41 4.430671 2 C py 101 3.235191 4 C s
105 -3.139819 4 C s 46 2.781168 2 C pz
119 2.729920 4 C dxx 45 -2.647472 2 C py
12 -2.524601 1 C py 80 -2.289554 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.215516D+00
MO Center= -2.5D-01, -8.0D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.364692 2 C s 10 -2.843637 1 C s
64 -2.842458 3 Cl s 14 2.603641 1 C s
42 2.365526 2 C pz 35 -1.708165 2 C s
6 1.407832 1 C s 121 1.349785 4 C dxz
29 1.265834 1 C dzz 156 -1.237250 8 H s
Vector 95 Occ=0.000000D+00 E= 1.237809D+00
MO Center= -5.0D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.706117 4 C s 43 -4.230658 2 C s
101 -3.637291 4 C s 10 -2.938387 1 C s
46 -2.591994 2 C pz 119 -2.567384 4 C dxx
124 -2.487505 4 C dzz 6 1.757312 1 C s
109 1.764264 4 C s 12 -1.619346 1 C py
Vector 96 Occ=0.000000D+00 E= 1.271599D+00
MO Center= -3.2D-01, -8.6D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.104081 2 C s 105 -10.513316 4 C s
39 9.594160 2 C s 14 -4.772212 1 C s
107 -4.086046 4 C py 10 -3.432333 1 C s
80 -2.688631 3 Cl s 101 2.667343 4 C s
106 2.355262 4 C px 124 2.336897 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282988D+00
MO Center= -6.7D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.830918 1 C s 105 -4.048643 4 C s
11 3.589673 1 C px 6 -3.314300 1 C s
109 3.217576 4 C s 29 -3.073024 1 C dzz
40 2.580929 2 C px 27 -2.355894 1 C dyy
157 -1.854254 8 H s 35 -1.649000 2 C s
Vector 98 Occ=0.000000D+00 E= 1.315270D+00
MO Center= -3.2D-03, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.321554 2 C px 10 3.628211 1 C s
43 -3.394443 2 C s 109 2.863312 4 C s
105 -2.534041 4 C s 11 2.382000 1 C px
107 -2.176253 4 C py 24 1.841938 1 C dxx
39 1.753340 2 C s 127 -1.724531 5 H s
Vector 99 Occ=0.000000D+00 E= 1.334805D+00
MO Center= -8.1D-01, -5.1D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.164932 2 C s 105 -4.645835 4 C s
14 -3.345242 1 C s 64 2.911246 3 Cl s
80 -2.821869 3 Cl s 39 -2.759566 2 C s
41 -2.463202 2 C py 35 2.438918 2 C s
44 -2.346536 2 C px 40 2.249598 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342120D+00
MO Center= -6.8D-01, -5.6D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.099878 2 C s 39 6.584980 2 C s
109 6.386499 4 C s 105 -5.381147 4 C s
41 -2.993072 2 C py 10 2.974294 1 C s
14 2.412880 1 C s 58 -2.223523 2 C dzz
45 2.170508 2 C py 106 2.116352 4 C px
Vector 101 Occ=0.000000D+00 E= 1.383603D+00
MO Center= -8.6D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.774237 1 C s 40 -2.625657 2 C px
39 -2.413971 2 C s 119 2.269430 4 C dxx
136 -2.184577 6 H s 43 -2.159768 2 C s
101 1.922099 4 C s 10 -1.780967 1 C s
11 1.757748 1 C px 122 1.507055 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402188D+00
MO Center= -3.1D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.343875 1 C s 39 -3.298732 2 C s
6 3.078656 1 C s 24 2.727913 1 C dxx
40 2.256645 2 C px 27 2.047369 1 C dyy
146 -2.019661 7 H s 43 1.956507 2 C s
29 1.644411 1 C dzz 57 1.639129 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431404D+00
MO Center= -6.6D-01, -5.4D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.155764 2 C s 10 -3.075100 1 C s
146 -2.919214 7 H s 101 2.584810 4 C s
80 -2.433741 3 Cl s 119 2.399159 4 C dxx
14 -2.377897 1 C s 39 -2.351636 2 C s
27 2.321081 1 C dyy 177 -2.240382 10 H s
Vector 104 Occ=0.000000D+00 E= 1.452554D+00
MO Center= -1.3D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.747207 2 C s 39 -5.487446 2 C s
40 3.345502 2 C px 109 -3.299589 4 C s
6 2.985874 1 C s 14 -2.983658 1 C s
29 2.750505 1 C dzz 24 2.680350 1 C dxx
56 2.599940 2 C dyy 35 2.360486 2 C s
Vector 105 Occ=0.000000D+00 E= 1.477108D+00
MO Center= -4.7D-01, -1.5D-01, -9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.450181 2 C s 109 -7.115834 4 C s
39 6.048305 2 C s 177 -3.702578 10 H s
14 -3.451883 1 C s 80 -2.888774 3 Cl s
10 -1.975357 1 C s 28 -1.882421 1 C dyz
40 -1.639136 2 C px 26 1.450751 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.486893D+00
MO Center= 4.0D-01, -1.2D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.097610 2 C s 43 -5.679459 2 C s
10 -3.549867 1 C s 109 3.102469 4 C s
137 -2.687294 6 H s 106 2.244215 4 C px
126 2.172076 5 H s 35 -2.062948 2 C s
56 -2.063924 2 C dyy 120 -1.983112 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499453D+00
MO Center= -1.1D+00, -7.8D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.651804 4 C s 109 -4.984620 4 C s
39 -3.526431 2 C s 43 3.328530 2 C s
166 -3.238644 9 H s 156 3.110298 8 H s
28 2.786769 1 C dyz 35 2.604661 2 C s
13 -2.581866 1 C pz 101 -2.571112 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509250D+00
MO Center= -4.0D-01, -7.4D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.324875 1 C s 43 -5.564736 2 C s
6 -4.269559 1 C s 29 -4.066040 1 C dzz
14 -3.472275 1 C s 109 3.451524 4 C s
27 -2.787050 1 C dyy 24 -2.761942 1 C dxx
166 2.769424 9 H s 156 2.202495 8 H s
Vector 109 Occ=0.000000D+00 E= 1.529576D+00
MO Center= -3.8D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.939353 2 C s 10 8.823583 1 C s
39 -7.134152 2 C s 6 -4.471363 1 C s
14 -3.634606 1 C s 35 3.564746 2 C s
29 -3.390611 1 C dzz 105 3.366358 4 C s
80 -3.138022 3 Cl s 58 3.049498 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.577867D+00
MO Center= -3.2D-01, -6.9D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.606824 4 C s 109 -4.859224 4 C s
14 2.845631 1 C s 26 -2.732421 1 C dxz
43 2.575291 2 C s 124 -2.495884 4 C dzz
57 2.475522 2 C dyz 122 -2.401370 4 C dyy
166 2.344542 9 H s 28 -2.088824 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.595841D+00
MO Center= -6.6D-01, -4.6D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.559162 2 C s 10 -9.734087 1 C s
43 -8.961224 2 C s 109 6.403814 4 C s
35 -4.533036 2 C s 105 -4.333458 4 C s
58 -4.102138 2 C dzz 56 -3.940546 2 C dyy
53 -3.807246 2 C dxx 157 2.671900 8 H s
Vector 112 Occ=0.000000D+00 E= 1.618041D+00
MO Center= -6.9D-01, -3.5D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.071181 2 C s 105 -5.788969 4 C s
10 5.159700 1 C s 176 -3.764687 10 H s
14 -3.422556 1 C s 55 -3.328881 2 C dxz
26 -2.833669 1 C dxz 177 -2.773260 10 H s
109 -2.583813 4 C s 80 -2.424747 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.634392D+00
MO Center= -1.1D+00, -2.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.920664 2 C s 14 9.841814 1 C s
43 -7.551819 2 C s 105 -5.649527 4 C s
35 -5.607582 2 C s 58 -4.620406 2 C dzz
176 3.902521 10 H s 6 3.611966 1 C s
56 -3.526241 2 C dyy 53 -3.168190 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.732911D+00
MO Center= -2.5D-01, -7.6D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.034010 3 Cl s 136 -5.367493 6 H s
10 4.696769 1 C s 119 4.599716 4 C dxx
109 4.356962 4 C s 101 3.376517 4 C s
6 -3.255144 1 C s 27 -3.268178 1 C dyy
80 -2.900131 3 Cl s 146 2.817840 7 H s
Vector 115 Occ=0.000000D+00 E= 1.759540D+00
MO Center= -2.0D-01, -5.0D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.089288 2 C s 14 4.919179 1 C s
80 -4.509020 3 Cl s 126 -4.198282 5 H s
6 3.732247 1 C s 54 3.573034 2 C dxy
123 -3.056405 4 C dyz 101 2.918329 4 C s
53 -2.833474 2 C dxx 64 2.815092 3 Cl s
Vector 116 Occ=0.000000D+00 E= 1.829639D+00
MO Center= 2.8D-01, 4.0D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.661740 3 Cl s 39 -5.814183 2 C s
80 -5.456780 3 Cl s 90 -4.433213 3 Cl dxx
93 -4.438578 3 Cl dyy 95 -4.454578 3 Cl dzz
35 3.051296 2 C s 53 2.760534 2 C dxx
136 2.508857 6 H s 58 2.432497 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.352608D+00
MO Center= 3.7D-01, 8.1D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.074120 4 C s 14 -1.587422 1 C s
74 -1.586354 3 Cl px 71 1.426004 3 Cl px
43 -1.321102 2 C s 75 1.286979 3 Cl py
72 -1.152688 3 Cl py 77 0.935188 3 Cl px
78 -0.819152 3 Cl py 44 -0.722888 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370743D+00
MO Center= 4.5D-01, 9.3D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.543746 2 C s 39 -2.733708 2 C s
76 1.570249 3 Cl pz 73 -1.411007 3 Cl pz
80 -1.274312 3 Cl s 74 -1.231984 3 Cl px
109 -1.181174 4 C s 14 -1.132714 1 C s
10 1.097837 1 C s 71 1.090297 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453836D+00
MO Center= 4.1D-01, 8.0D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.366149 2 C s 39 2.983745 2 C s
14 -2.405712 1 C s 10 -1.896445 1 C s
105 -1.880765 4 C s 109 -1.406643 4 C s
85 1.169066 3 Cl dxy 6 0.853461 1 C s
176 -0.754916 10 H s 46 0.747243 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474363D+00
MO Center= 4.2D-01, 8.6D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.147110 2 C s 105 -1.909288 4 C s
109 -1.778518 4 C s 10 1.649539 1 C s
14 1.160363 1 C s 80 -0.986428 3 Cl s
107 -0.895935 4 C py 46 0.822578 2 C pz
40 0.807472 2 C px 86 -0.792347 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484625D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.038550 3 Cl s 75 1.493273 3 Cl py
109 -1.349912 4 C s 42 1.280368 2 C pz
76 1.260544 3 Cl pz 39 1.211057 2 C s
72 -1.115762 3 Cl py 45 -1.091589 2 C py
73 -0.924619 3 Cl pz 46 -0.832275 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534652D+00
MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.617404 2 C s 40 -1.514907 2 C px
10 -1.371761 1 C s 86 1.120808 3 Cl dxz
101 1.079841 4 C s 156 1.047174 8 H s
126 -1.036426 5 H s 43 1.023928 2 C s
136 -1.018370 6 H s 92 -0.909981 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581910D+00
MO Center= 3.7D-01, 6.4D-01, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.858166 2 C s 43 -2.821832 2 C s
14 2.759117 1 C s 109 1.723454 4 C s
41 -1.206887 2 C py 46 1.151449 2 C pz
80 -1.018806 3 Cl s 126 0.936654 5 H s
177 0.921750 10 H s 105 -0.916365 4 C s
Vector 124 Occ=0.000000D+00 E= 2.646022D+00
MO Center= -1.0D+00, -2.3D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.783820 2 C s 39 -2.814608 2 C s
176 2.754108 10 H s 146 -2.601637 7 H s
109 -2.336621 4 C s 156 2.176406 8 H s
13 -1.948644 1 C pz 42 1.685079 2 C pz
166 -1.488543 9 H s 14 -1.430092 1 C s
Vector 125 Occ=0.000000D+00 E= 2.733572D+00
MO Center= 1.0D-01, -3.1D-02, 5.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.407641 3 Cl s 43 3.200249 2 C s
39 2.570870 2 C s 136 2.331931 6 H s
14 -1.934780 1 C s 166 -1.719813 9 H s
42 1.291620 2 C pz 94 -1.278708 3 Cl dyz
101 -1.092344 4 C s 90 1.066957 3 Cl dxx
Vector 126 Occ=0.000000D+00 E= 2.746228D+00
MO Center= -5.7D-02, -3.1D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.312326 3 Cl s 109 4.398508 4 C s
43 -3.440077 2 C s 39 -2.367638 2 C s
136 2.358350 6 H s 166 -2.349286 9 H s
126 1.639740 5 H s 63 -1.602977 3 Cl s
41 -1.567814 2 C py 90 -1.499798 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.773850D+00
MO Center= 1.5D-01, -1.4D+00, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.517522 5 H s 14 1.653676 1 C s
128 -1.469628 5 H s 108 -1.392570 4 C pz
166 1.349556 9 H s 109 1.314333 4 C s
125 -1.215148 5 H s 110 -1.156108 4 C px
44 1.125979 2 C px 112 1.005634 4 C pz
Vector 128 Occ=0.000000D+00 E= 2.846320D+00
MO Center= -3.3D-01, -5.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.524797 7 H s 136 -2.195289 6 H s
14 2.145690 1 C s 10 -2.109366 1 C s
43 -1.509908 2 C s 12 -1.424759 1 C py
101 1.309655 4 C s 39 1.297510 2 C s
156 0.935891 8 H s 119 0.889292 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.863920D+00
MO Center= 3.6D-01, -1.1D+00, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.302459 6 H s 176 2.241552 10 H s
43 2.196750 2 C s 126 -1.874509 5 H s
106 -1.821198 4 C px 146 -1.537511 7 H s
110 1.527078 4 C px 10 -1.436059 1 C s
12 1.376394 1 C py 166 1.378528 9 H s
Vector 130 Occ=0.000000D+00 E= 2.927365D+00
MO Center= -1.5D-01, -3.3D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.616612 10 H s 42 2.024878 2 C pz
156 -1.802903 8 H s 41 -1.681318 2 C py
35 -1.537123 2 C s 136 -1.525439 6 H s
178 -1.476975 10 H s 46 -1.396668 2 C pz
184 1.330495 10 H pz 106 1.276894 4 C px
Vector 131 Occ=0.000000D+00 E= 2.974472D+00
MO Center= -6.1D-01, -8.1D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.663423 1 C s 43 -5.501197 2 C s
166 3.078150 9 H s 156 2.681182 8 H s
136 2.175595 6 H s 10 -2.089932 1 C s
101 -2.066484 4 C s 6 -1.847066 1 C s
109 1.827184 4 C s 126 1.803061 5 H s
Vector 132 Occ=0.000000D+00 E= 3.035836D+00
MO Center= -4.2D-01, -7.2D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.606061 8 H s 10 2.475911 1 C s
126 2.034733 5 H s 105 -1.465397 4 C s
166 -1.124825 9 H s 106 1.077604 4 C px
123 0.981388 4 C dyz 36 0.881110 2 C px
43 0.879347 2 C s 164 0.866076 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139860D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.503351 7 H s 136 1.917578 6 H s
105 -1.702667 4 C s 109 1.419316 4 C s
43 -1.404890 2 C s 12 -1.273565 1 C py
10 -1.075612 1 C s 120 0.818618 4 C dxy
126 0.752754 5 H s 64 0.734689 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.203820D+00
MO Center= -9.5D-01, -5.8D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.448639 2 C s 166 -2.163185 9 H s
176 1.518917 10 H s 28 1.252503 1 C dyz
42 1.225553 2 C pz 13 -1.167756 1 C pz
156 1.140562 8 H s 80 -0.951304 3 Cl s
26 0.913105 1 C dxz 40 -0.913583 2 C px
Vector 135 Occ=0.000000D+00 E= 3.238320D+00
MO Center= -8.7D-01, -5.3D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.136026 2 C s 109 -1.851947 4 C s
39 -1.706324 2 C s 156 1.644349 8 H s
14 -1.540860 1 C s 146 -1.396373 7 H s
26 1.045831 1 C dxz 176 -1.044122 10 H s
40 0.921198 2 C px 42 -0.863565 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.270599D+00
MO Center= 1.8D-01, -1.4D+00, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.236553 5 H s 105 -1.902198 4 C s
43 1.601414 2 C s 121 1.298722 4 C dxz
123 1.067176 4 C dyz 166 1.064088 9 H s
156 1.043485 8 H s 10 -1.004872 1 C s
115 -0.985231 4 C dxz 120 -0.916437 4 C dxy
Vector 137 Occ=0.000000D+00 E= 3.290700D+00
MO Center= 1.8D-01, -1.3D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.363206 1 C s 39 -1.852852 2 C s
40 1.572154 2 C px 109 1.521638 4 C s
120 -1.516683 4 C dxy 166 -1.256406 9 H s
114 0.999704 4 C dxy 106 -0.979818 4 C px
53 0.876113 2 C dxx 176 -0.878300 10 H s
Vector 138 Occ=0.000000D+00 E= 3.351572D+00
MO Center= 2.1D-01, -9.5D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.242196 2 C s 109 -1.819241 4 C s
42 -1.636573 2 C pz 35 1.587538 2 C s
64 1.464677 3 Cl s 80 -1.459046 3 Cl s
41 -1.437414 2 C py 10 -1.422657 1 C s
39 -1.424300 2 C s 156 1.377633 8 H s
Vector 139 Occ=0.000000D+00 E= 3.402572D+00
MO Center= -9.0D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.010965 4 C s 10 -3.398999 1 C s
109 -1.463553 4 C s 41 1.393397 2 C py
6 1.371842 1 C s 137 1.259379 6 H s
120 -1.225613 4 C dxy 29 1.208498 1 C dzz
11 -1.173331 1 C px 107 1.115816 4 C py
Vector 140 Occ=0.000000D+00 E= 3.420231D+00
MO Center= -6.7D-01, -5.0D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.116498 1 C s 39 -3.153132 2 C s
43 -3.102045 2 C s 11 2.412262 1 C px
126 -2.079702 5 H s 109 2.019674 4 C s
40 1.995840 2 C px 6 -1.686950 1 C s
146 1.541980 7 H s 101 1.488261 4 C s
Vector 141 Occ=0.000000D+00 E= 3.444955D+00
MO Center= -5.5D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.899306 2 C s 6 1.737786 1 C s
156 -1.693674 8 H s 35 -1.538366 2 C s
146 -1.490191 7 H s 53 -1.343359 2 C dxx
109 1.328711 4 C s 57 1.244914 2 C dyz
27 1.223513 1 C dyy 64 -1.118820 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.508338D+00
MO Center= -6.7D-01, -5.3D-01, -4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.712392 2 C s 109 -2.229682 4 C s
136 -2.141938 6 H s 101 2.029347 4 C s
41 1.984208 2 C py 42 -1.720721 2 C pz
119 1.462076 4 C dxx 126 -1.456408 5 H s
176 -1.417648 10 H s 40 -1.212854 2 C px
Vector 143 Occ=0.000000D+00 E= 3.523139D+00
MO Center= -4.5D-01, -5.2D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.826486 2 C s 10 -2.819888 1 C s
40 -2.421214 2 C px 105 -2.153493 4 C s
43 -1.996834 2 C s 11 -1.886337 1 C px
101 1.477059 4 C s 42 1.384624 2 C pz
14 1.347150 1 C s 26 -1.253748 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.534340D+00
MO Center= -9.8D-01, -3.4D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.991394 1 C s 42 1.809123 2 C pz
176 1.736511 10 H s 11 1.464420 1 C px
57 1.398798 2 C dyz 13 -1.251417 1 C pz
12 -1.213482 1 C py 25 -1.178545 1 C dxy
28 1.156308 1 C dyz 53 -1.108068 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.561441D+00
MO Center= -7.9D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.434386 4 C s 109 -1.948228 4 C s
156 -1.689526 8 H s 40 -1.640890 2 C px
57 -1.575727 2 C dyz 41 1.529765 2 C py
9 1.517020 1 C pz 107 1.468658 4 C py
39 -1.411559 2 C s 176 -1.392080 10 H s
Vector 146 Occ=0.000000D+00 E= 3.587601D+00
MO Center= -2.7D-01, -6.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.036329 2 C s 109 2.689279 4 C s
105 -2.492544 4 C s 41 -1.866789 2 C py
43 -1.853021 2 C s 42 1.566143 2 C pz
106 1.477716 4 C px 107 -1.326780 4 C py
45 1.315045 2 C py 102 1.310224 4 C px
Vector 147 Occ=0.000000D+00 E= 3.633537D+00
MO Center= -6.8D-02, -5.7D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.988459 4 C s 39 -2.705269 2 C s
54 2.467715 2 C dxy 43 -2.366792 2 C s
55 -2.168220 2 C dxz 107 2.068276 4 C py
25 1.460883 1 C dxy 103 1.292267 4 C py
80 1.263623 3 Cl s 48 -1.099655 2 C dxy
Vector 148 Occ=0.000000D+00 E= 3.659334D+00
MO Center= -4.2D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.999488 2 C s 176 -3.514876 10 H s
6 3.124327 1 C s 156 -2.667401 8 H s
166 -2.472491 9 H s 14 -2.218741 1 C s
35 2.192118 2 C s 29 2.015926 1 C dzz
40 1.917271 2 C px 55 -1.791535 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688064D+00
MO Center= -1.1D+00, -3.7D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.254663 8 H s 9 2.974993 1 C pz
166 2.600975 9 H s 43 2.401756 2 C s
13 2.384335 1 C pz 28 -2.203218 1 C dyz
57 1.882576 2 C dyz 176 1.803570 10 H s
27 -1.590625 1 C dyy 146 1.558473 7 H s
Vector 150 Occ=0.000000D+00 E= 3.713108D+00
MO Center= -7.5D-01, -4.5D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.917942 7 H s 126 -2.679188 5 H s
8 -2.587077 1 C py 43 2.576467 2 C s
166 -2.476206 9 H s 12 -1.821435 1 C py
109 -1.730676 4 C s 25 1.627518 1 C dxy
28 1.506553 1 C dyz 55 1.484609 2 C dxz
Vector 151 Occ=0.000000D+00 E= 3.725567D+00
MO Center= -3.1D-01, -5.9D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.968093 2 C s 14 -3.409850 1 C s
109 -3.282417 4 C s 101 2.846647 4 C s
136 -2.757689 6 H s 119 2.429351 4 C dxx
176 -2.358769 10 H s 58 1.998026 2 C dzz
54 1.851863 2 C dxy 126 -1.855493 5 H s
Vector 152 Occ=0.000000D+00 E= 3.812464D+00
MO Center= -1.5D+00, -5.2D-01, -6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.282706 7 H s 120 -1.046753 4 C dxy
54 -1.030643 2 C dxy 136 -1.025778 6 H s
102 0.804682 4 C px 119 0.800947 4 C dxx
8 -0.684964 1 C py 27 -0.644824 1 C dyy
14 0.635883 1 C s 151 -0.603202 7 H pz
Vector 153 Occ=0.000000D+00 E= 3.834512D+00
MO Center= -3.3D-01, -1.1D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.782642 6 H s 102 2.554654 4 C px
120 -2.261614 4 C dxy 146 2.192384 7 H s
123 1.803006 4 C dyz 119 1.725233 4 C dxx
126 1.701917 5 H s 109 -1.627194 4 C s
39 -1.480885 2 C s 54 -1.377618 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.931145D+00
MO Center= -4.4D-01, -1.2D+00, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.017852 2 C s 14 -0.867342 1 C s
176 -0.765752 10 H s 25 -0.756188 1 C dxy
109 -0.735774 4 C s 129 0.569739 5 H px
136 0.566007 6 H s 39 0.553350 2 C s
102 -0.535514 4 C px 8 0.531409 1 C py
Vector 155 Occ=0.000000D+00 E= 3.963097D+00
MO Center= 2.7D-01, -1.4D+00, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.756797 1 C s 43 -2.457145 2 C s
105 0.926475 4 C s 15 0.883599 1 C px
11 -0.758702 1 C px 44 0.753294 2 C px
136 -0.728761 6 H s 57 0.703265 2 C dyz
140 0.650336 6 H py 157 -0.631643 8 H s
Vector 156 Occ=0.000000D+00 E= 3.975941D+00
MO Center= 8.4D-01, -1.8D+00, -9.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.791163 2 C s 39 1.740941 2 C s
10 -0.933524 1 C s 141 0.922073 6 H pz
80 -0.854535 3 Cl s 144 -0.816208 6 H pz
64 -0.791628 3 Cl s 108 0.729981 4 C pz
109 -0.711698 4 C s 14 -0.632688 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983332D+00
MO Center= -4.9D-01, -1.1D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.406958 2 C s 109 -1.699720 4 C s
80 -1.461701 3 Cl s 46 1.427305 2 C pz
11 -1.263526 1 C px 14 1.267860 1 C s
136 -1.153688 6 H s 110 1.092628 4 C px
39 -0.969909 2 C s 176 0.944776 10 H s
Vector 158 Occ=0.000000D+00 E= 4.043395D+00
MO Center= -1.0D+00, -3.1D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.308482 6 H s 42 1.245689 2 C pz
39 1.173446 2 C s 176 1.044966 10 H s
105 -0.929790 4 C s 119 -0.899332 4 C dxx
177 0.814299 10 H s 35 -0.802150 2 C s
64 -0.788325 3 Cl s 146 -0.747889 7 H s
Vector 159 Occ=0.000000D+00 E= 4.058094D+00
MO Center= -1.2D+00, -5.0D-01, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.341850 1 C s 43 -1.870403 2 C s
11 -1.276178 1 C px 39 -1.194220 2 C s
105 1.090935 4 C s 44 0.969586 2 C px
147 -0.901288 7 H s 6 0.852719 1 C s
126 -0.838818 5 H s 64 0.831567 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.093337D+00
MO Center= -2.3D-01, -3.9D-01, -8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.491651 2 C s 43 -2.006225 2 C s
105 -1.912766 4 C s 14 1.431787 1 C s
41 -1.406887 2 C py 40 -1.024462 2 C px
64 0.934304 3 Cl s 35 -0.888216 2 C s
53 -0.713165 2 C dxx 107 -0.713789 4 C py
Vector 161 Occ=0.000000D+00 E= 4.107181D+00
MO Center= -3.2D-01, -7.1D-01, -6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.574570 2 C s 105 -1.284354 4 C s
107 -1.166582 4 C py 101 1.089362 4 C s
119 0.952782 4 C dxx 13 0.920208 1 C pz
136 -0.855520 6 H s 157 -0.757775 8 H s
166 0.660757 9 H s 41 0.568702 2 C py
Vector 162 Occ=0.000000D+00 E= 4.134849D+00
MO Center= -3.4D-01, -5.4D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.959091 4 C s 41 1.469040 2 C py
42 -1.135884 2 C pz 10 -0.966771 1 C s
182 0.928827 10 H px 40 -0.899438 2 C px
179 -0.885613 10 H px 107 0.803201 4 C py
39 -0.753836 2 C s 46 -0.750240 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145675D+00
MO Center= -1.4D+00, -2.3D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.953543 1 C s 13 0.930773 1 C pz
28 0.859349 1 C dyz 12 0.847314 1 C py
40 0.845116 2 C px 39 -0.830658 2 C s
41 -0.779329 2 C py 43 0.763034 2 C s
160 0.743432 8 H py 163 -0.742928 8 H py
Vector 164 Occ=0.000000D+00 E= 4.184903D+00
MO Center= -8.4D-01, -1.0D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.022620 2 C s 105 -1.621844 4 C s
10 -1.299719 1 C s 107 -1.288291 4 C py
12 1.228225 1 C py 106 0.986132 4 C px
136 -0.941627 6 H s 41 -0.896803 2 C py
43 0.850203 2 C s 119 0.838206 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.261088D+00
MO Center= -1.6D-01, -1.0D+00, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.065986 2 C s 105 -3.107677 4 C s
136 1.953922 6 H s 126 1.884104 5 H s
43 1.853271 2 C s 121 1.695192 4 C dxz
103 1.479830 4 C py 10 -1.345826 1 C s
11 -1.158804 1 C px 37 1.108826 2 C py
Vector 166 Occ=0.000000D+00 E= 4.298883D+00
MO Center= -1.5D+00, -5.2D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.321876 1 C s 43 2.049584 2 C s
64 -1.958816 3 Cl s 14 1.891219 1 C s
109 -1.640096 4 C s 136 1.430434 6 H s
119 -1.220758 4 C dxx 156 -1.203064 8 H s
40 -1.194942 2 C px 146 -1.093633 7 H s
Vector 167 Occ=0.000000D+00 E= 4.532733D+00
MO Center= -3.3D-01, -8.3D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.329481 2 C s 80 -3.148839 3 Cl s
14 2.391891 1 C s 109 -1.551393 4 C s
64 1.421826 3 Cl s 177 -1.297538 10 H s
46 1.000388 2 C pz 6 0.970753 1 C s
157 -0.944262 8 H s 63 0.855377 3 Cl s
Vector 168 Occ=0.000000D+00 E= 4.605345D+00
MO Center= 4.5D-01, 8.7D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.248822 3 Cl s 63 6.862757 3 Cl s
90 -4.357001 3 Cl dxx 93 -4.314751 3 Cl dyy
95 -4.290149 3 Cl dzz 62 -3.713422 3 Cl s
109 3.431481 4 C s 84 -3.226876 3 Cl dxx
87 -3.229690 3 Cl dyy 89 -3.238338 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.803658D+00
MO Center= -2.1D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.548301 2 C px 7 1.332668 1 C px
43 -1.312518 2 C s 103 -1.218260 4 C py
40 1.147009 2 C px 64 -1.078962 3 Cl s
80 0.959297 3 Cl s 37 -0.947725 2 C py
24 0.893652 1 C dxx 6 0.887131 1 C s
Vector 170 Occ=0.000000D+00 E= 4.919666D+00
MO Center= 4.5D-01, -1.7D+00, -5.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.250027 2 C s 102 -0.989042 4 C px
127 0.988090 5 H s 110 0.981296 4 C px
137 -0.956553 6 H s 114 0.904313 4 C dxy
14 -0.848247 1 C s 104 0.791264 4 C pz
109 -0.793743 4 C s 139 -0.732639 6 H px
Vector 171 Occ=0.000000D+00 E= 4.960215D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.738226 2 C s 14 -1.835741 1 C s
177 -1.186800 10 H s 37 -1.021495 2 C py
56 0.997577 2 C dyy 109 -0.946201 4 C s
101 -0.906884 4 C s 38 0.885613 2 C pz
119 -0.868004 4 C dxx 103 -0.863547 4 C py
Vector 172 Occ=0.000000D+00 E= 5.030410D+00
MO Center= -1.6D+00, -6.6D-01, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.447216 1 C pz 166 1.258801 9 H s
22 -1.144360 1 C dyz 55 1.020307 2 C dxz
43 -0.936195 2 C s 126 -0.924598 5 H s
176 0.921981 10 H s 64 -0.914168 3 Cl s
156 -0.855316 8 H s 20 -0.841567 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.048680D+00
MO Center= -1.6D+00, -4.7D-03, -5.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.610189 2 C s 109 -2.471798 4 C s
8 1.462234 1 C py 146 -1.282036 7 H s
54 1.078613 2 C dxy 39 -0.978567 2 C s
150 0.921362 7 H py 19 -0.873282 1 C dxy
14 -0.756855 1 C s 147 0.660587 7 H s
Vector 174 Occ=0.000000D+00 E= 8.663225D+00
MO Center= 4.4D-01, -1.3D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.348683 4 C s 105 5.088898 4 C s
39 4.561882 2 C s 43 -3.369523 2 C s
113 -2.887320 4 C dxx 116 -2.890610 4 C dyy
118 -2.882667 4 C dzz 35 2.527795 2 C s
119 -2.110907 4 C dxx 124 -2.078259 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.787069D+00
MO Center= -6.5D-01, -4.2D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.884322 2 C s 6 4.704877 1 C s
35 4.009519 2 C s 10 3.937058 1 C s
105 -3.567844 4 C s 43 -3.150454 2 C s
47 -2.267999 2 C dxx 52 -2.226996 2 C dzz
50 -2.195948 2 C dyy 18 -2.177823 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.822126D+00
MO Center= -8.3D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.715104 1 C s 39 -6.103182 2 C s
6 4.576269 1 C s 35 -3.200734 2 C s
105 3.099428 4 C s 21 -2.421277 1 C dyy
23 -2.421028 1 C dzz 18 -2.349672 1 C dxx
29 -2.148725 1 C dzz 27 -2.133695 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441404D+01
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.028902 3 Cl s 63 4.806019 3 Cl s
61 -3.154035 3 Cl s 84 -2.580578 3 Cl dxx
87 -2.582888 3 Cl dyy 89 -2.582772 3 Cl dzz
90 -2.010235 3 Cl dxx 93 -1.996945 3 Cl dyy
95 -1.996742 3 Cl dzz 80 -1.488781 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613405D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.429960 3 Cl py 66 2.409066 3 Cl py
70 -2.415148 3 Cl pz 67 -2.394448 3 Cl pz
43 -1.742017 2 C s 72 -1.729858 3 Cl py
73 1.721059 3 Cl pz 109 1.184983 4 C s
75 0.946118 3 Cl py 76 -0.942027 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.615732D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.213426 3 Cl px 65 3.186419 3 Cl px
71 -2.291424 3 Cl px 74 1.255942 3 Cl px
70 -1.163781 3 Cl pz 67 -1.154172 3 Cl pz
73 0.832222 3 Cl pz 39 0.635695 2 C s
77 -0.585709 3 Cl px 69 -0.537883 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722965D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.475683 3 Cl py 69 2.471829 3 Cl py
67 2.252859 3 Cl pz 70 2.249199 3 Cl pz
39 2.017638 2 C s 72 -1.922565 3 Cl py
73 -1.752038 3 Cl pz 75 1.394097 3 Cl py
43 -1.364468 2 C s 76 1.278049 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457461D+01
MO Center= 4.6D-01, -1.4D+00, -2.1D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.182589 4 C s 101 5.683474 4 C s
39 5.070714 2 C s 97 -4.059232 4 C s
43 -3.401782 2 C s 116 -2.460366 4 C dyy
118 -2.454995 4 C dzz 113 -2.426342 4 C dxx
14 2.308044 1 C s 96 2.308262 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496794D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.200841 1 C s 6 5.407237 1 C s
39 4.531075 2 C s 2 -4.051487 1 C s
105 -3.018421 4 C s 18 -2.480408 1 C dxx
24 -2.475838 1 C dxx 21 -2.445261 1 C dyy
23 -2.455637 1 C dzz 27 -2.377790 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535122D+01
MO Center= -2.6D-01, -4.6D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.179791 2 C s 10 -5.815066 1 C s
105 -4.546385 4 C s 35 3.924738 2 C s
31 -3.801296 2 C s 43 -3.584626 2 C s
58 -2.939178 2 C dzz 56 -2.815306 2 C dyy
53 -2.799789 2 C dxx 109 2.613049 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214152D+02
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764402 3 Cl s
59 -1.555376 3 Cl s 64 1.154686 3 Cl s
63 1.091378 3 Cl s 62 0.778527 3 Cl s
84 -0.619401 3 Cl dxx 87 -0.619920 3 Cl dyy
89 -0.619860 3 Cl dzz 90 -0.456124 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026518D+02
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061606D+01
MO Center= -4.3D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453226 2 C s
39 0.072377 2 C s 43 -0.026319 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056270D+01
MO Center= 5.6D-01, -1.6D+00, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452745 4 C s
105 0.052682 4 C s 101 0.034189 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054748D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566356 1 C s 2 0.453580 1 C s
10 0.052988 1 C s 6 0.030846 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794508D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615771 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025698 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517769D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.907448 3 Cl pz 66 0.722433 3 Cl py
65 0.432981 3 Cl px 70 0.245978 3 Cl pz
69 0.195837 3 Cl py 68 0.117367 3 Cl px
73 0.033906 3 Cl pz 72 0.027354 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512955D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934626 3 Cl px 67 -0.730629 3 Cl pz
66 0.357610 3 Cl py 68 0.253246 3 Cl px
70 -0.197967 3 Cl pz 69 0.096900 3 Cl py
71 0.033704 3 Cl px 73 -0.026376 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512668D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940227 3 Cl py 65 -0.688539 3 Cl px
67 -0.420577 3 Cl pz 69 0.254761 3 Cl py
68 -0.186560 3 Cl px 70 -0.113952 3 Cl pz
72 0.034264 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.569429D-01
MO Center= 4.8D-02, 1.3D-01, 3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.430258 3 Cl s 35 0.320219 2 C s
62 -0.251884 3 Cl s 6 0.159709 1 C s
64 0.144321 3 Cl s 61 -0.131377 3 Cl s
101 0.128358 4 C s 31 -0.110721 2 C s
80 0.096038 3 Cl s 105 0.073938 4 C s
Vector 10 Occ=1.000000D+00 E=-8.473393D-01
MO Center= -2.5D-01, 1.5D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.484495 3 Cl s 62 -0.283437 3 Cl s
6 -0.272503 1 C s 64 0.199895 3 Cl s
35 -0.174288 2 C s 61 -0.147868 3 Cl s
101 -0.124828 4 C s 2 0.096383 1 C s
80 0.086722 3 Cl s 10 -0.079575 1 C s
Vector 11 Occ=1.000000D+00 E=-7.742180D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321143 4 C s 6 0.299083 1 C s
105 -0.151890 4 C s 35 -0.122990 2 C s
10 0.118805 1 C s 97 0.117741 4 C s
63 0.111264 3 Cl s 2 -0.105699 1 C s
36 -0.098000 2 C px 96 0.077685 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626831D-01
MO Center= 1.1D-02, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306518 2 C s 101 -0.233632 4 C s
63 -0.143464 3 Cl s 6 -0.130521 1 C s
105 -0.118832 4 C s 176 0.115406 10 H s
126 -0.110215 5 H s 175 0.109824 10 H s
31 -0.094405 2 C s 125 -0.092827 5 H s
Vector 13 Occ=1.000000D+00 E=-5.565184D-01
MO Center= -5.2D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216282 2 C s 136 0.167214 6 H s
102 0.164878 4 C px 38 -0.148431 2 C pz
98 0.119928 4 C px 135 0.116792 6 H s
9 -0.106937 1 C pz 42 -0.106486 2 C pz
146 0.102775 7 H s 176 0.099113 10 H s
Vector 14 Occ=1.000000D+00 E=-5.175402D-01
MO Center= -7.9D-01, -3.2D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190843 1 C py 166 -0.170262 9 H s
37 0.154140 2 C py 4 0.130446 1 C py
64 -0.128251 3 Cl s 165 -0.126017 9 H s
74 -0.124969 3 Cl px 76 -0.122413 3 Cl pz
12 0.118896 1 C py 9 0.112245 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.014778D-01
MO Center= -3.7D-01, -9.1D-01, -7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.177022 5 H s 156 -0.150464 8 H s
103 -0.148552 4 C py 36 -0.147263 2 C px
9 -0.136920 1 C pz 125 0.125635 5 H s
7 0.124879 1 C px 75 0.118930 3 Cl py
99 -0.105625 4 C py 155 -0.105360 8 H s
Vector 16 Occ=1.000000D+00 E=-4.483407D-01
MO Center= -2.7D-01, -5.9D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.195089 2 C px 7 0.180898 1 C px
102 0.158604 4 C px 40 -0.154142 2 C px
136 0.152677 6 H s 146 -0.132437 7 H s
106 0.126428 4 C px 32 -0.125527 2 C px
3 0.120551 1 C px 75 0.116193 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.445415D-01
MO Center= -7.6D-01, -3.5D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.159665 8 H s 43 -0.156178 2 C s
8 0.150040 1 C py 76 0.149685 3 Cl pz
37 -0.141404 2 C py 9 -0.136001 1 C pz
146 0.131811 7 H s 12 0.121837 1 C py
155 -0.118558 8 H s 176 -0.119107 10 H s
Vector 18 Occ=1.000000D+00 E=-4.256089D-01
MO Center= -4.2D-01, -1.4D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243367 3 Cl py 76 0.198821 3 Cl pz
166 -0.157567 9 H s 66 -0.155541 3 Cl py
38 -0.146833 2 C pz 9 0.133818 1 C pz
42 -0.132503 2 C pz 64 0.132120 3 Cl s
67 -0.127302 3 Cl pz 37 -0.125577 2 C py
Vector 19 Occ=1.000000D+00 E=-3.588993D-01
MO Center= 4.2D-01, 7.6D-01, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336054 3 Cl py 74 0.316978 3 Cl px
76 0.267710 3 Cl pz 78 -0.237107 3 Cl py
77 0.221131 3 Cl px 66 0.205911 3 Cl py
65 -0.194459 3 Cl px 43 -0.191859 2 C s
79 0.183551 3 Cl pz 67 -0.164656 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.557119D-01
MO Center= 3.7D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.412811 3 Cl px 76 -0.300891 3 Cl pz
77 0.287927 3 Cl px 65 -0.253487 3 Cl px
79 -0.213967 3 Cl pz 71 0.192858 3 Cl px
67 0.184305 3 Cl pz 75 0.146865 3 Cl py
73 -0.140106 3 Cl pz 176 -0.132534 10 H s
Vector 21 Occ=0.000000D+00 E=-5.708879D-02
MO Center= 4.0D-01, -1.4D+00, -3.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.803441 2 C s 109 -0.762652 4 C s
80 -0.708794 3 Cl s 105 -0.578455 4 C s
46 0.443196 2 C pz 110 0.341296 4 C px
108 0.333931 4 C pz 39 0.331529 2 C s
112 0.223373 4 C pz 127 0.222141 5 H s
Vector 22 Occ=0.000000D+00 E=-8.755514D-04
MO Center= -7.3D-01, -7.0D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.877695 1 C s 43 -2.193684 2 C s
109 1.858491 4 C s 178 -1.326355 10 H s
168 -1.263646 9 H s 148 -1.035207 7 H s
44 0.852377 2 C px 138 -0.827116 6 H s
158 -0.828752 8 H s 46 -0.753412 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.617720D-02
MO Center= -5.3D-01, -8.8D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.216021 2 C s 14 -4.248880 1 C s
178 -3.185225 10 H s 158 1.669928 8 H s
128 1.554558 5 H s 138 -0.941127 6 H s
45 0.763029 2 C py 168 0.752352 9 H s
46 -0.734839 2 C pz 109 -0.571634 4 C s
Vector 24 Occ=0.000000D+00 E= 1.871407D-02
MO Center= 7.3D-02, -1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.261473 1 C s 138 2.560411 6 H s
148 -2.220808 7 H s 43 -1.869571 2 C s
128 1.373678 5 H s 109 -1.268483 4 C s
110 -1.029206 4 C px 178 -0.894201 10 H s
46 -0.766093 2 C pz 16 0.678427 1 C py
Vector 25 Occ=0.000000D+00 E= 3.316622D-02
MO Center= -1.7D+00, -9.2D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.960992 9 H s 43 2.592417 2 C s
158 -2.222524 8 H s 148 -1.996082 7 H s
80 -1.604823 3 Cl s 16 0.960302 1 C py
17 0.945325 1 C pz 109 0.733282 4 C s
46 0.597267 2 C pz 45 0.528116 2 C py
Vector 26 Occ=0.000000D+00 E= 4.245938D-02
MO Center= -7.4D-02, -8.8D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.068844 2 C s 138 4.501056 6 H s
14 -4.296139 1 C s 109 -4.157340 4 C s
178 -3.736586 10 H s 128 -3.459637 5 H s
148 2.495695 7 H s 110 -1.922066 4 C px
111 -1.565293 4 C py 112 1.511657 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.065092D-02
MO Center= -1.1D+00, -9.0D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.166581 4 C s 43 4.849117 2 C s
158 -4.458188 8 H s 128 4.413246 5 H s
148 4.111210 7 H s 138 -3.229601 6 H s
110 3.090810 4 C px 16 -1.984375 1 C py
44 -1.259885 2 C px 168 -1.091651 9 H s
Vector 28 Occ=0.000000D+00 E= 5.275896D-02
MO Center= 3.6D-01, 9.1D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.614801 1 C s 80 -3.796245 3 Cl s
109 3.720811 4 C s 43 -3.510346 2 C s
46 2.142563 2 C pz 45 2.125933 2 C py
82 1.578179 3 Cl py 138 -1.529419 6 H s
168 -1.478739 9 H s 44 1.424743 2 C px
Vector 29 Occ=0.000000D+00 E= 7.387451D-02
MO Center= 2.6D-01, -4.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.451138 2 C s 109 -11.716617 4 C s
14 -8.449448 1 C s 46 3.749294 2 C pz
178 3.686463 10 H s 168 -3.388814 9 H s
15 -3.248486 1 C px 45 -2.620095 2 C py
111 -2.560932 4 C py 44 -2.467910 2 C px
Vector 30 Occ=0.000000D+00 E= 8.280260D-02
MO Center= -2.9D-01, -5.3D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.977946 3 Cl s 45 3.804875 2 C py
158 -2.724314 8 H s 109 2.344276 4 C s
111 1.762526 4 C py 128 1.758805 5 H s
16 -1.484029 1 C py 46 1.370006 2 C pz
14 1.186168 1 C s 81 1.008987 3 Cl px
Vector 31 Occ=0.000000D+00 E= 8.966202D-02
MO Center= -2.3D-01, -5.0D-01, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.842654 2 C s 14 -12.762112 1 C s
109 -10.736526 4 C s 44 -4.255969 2 C px
15 -4.083954 1 C px 45 -3.277788 2 C py
178 3.263054 10 H s 46 3.188018 2 C pz
110 3.100417 4 C px 80 -3.053695 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.085508D-01
MO Center= -3.9D-01, 7.6D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.237036 2 C s 109 -10.135116 4 C s
45 -5.279475 2 C py 168 3.615518 9 H s
158 -3.017331 8 H s 17 2.950978 1 C pz
111 -2.626919 4 C py 44 2.395287 2 C px
138 -2.354635 6 H s 16 2.135892 1 C py
Vector 33 Occ=0.000000D+00 E= 1.100107D-01
MO Center= 3.0D-01, -5.3D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.812190 2 C s 128 -4.596199 5 H s
109 3.218479 4 C s 111 -2.809819 4 C py
14 -2.297614 1 C s 112 1.728275 4 C pz
158 1.673476 8 H s 148 -1.614945 7 H s
44 -1.571200 2 C px 127 -1.038325 5 H s
Vector 34 Occ=0.000000D+00 E= 1.149262D-01
MO Center= -6.1D-01, -8.7D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.871993 4 C s 14 -7.584873 1 C s
43 -7.293941 2 C s 44 -7.065357 2 C px
46 -5.055180 2 C pz 15 -4.743566 1 C px
80 4.281445 3 Cl s 111 3.982526 4 C py
45 3.602386 2 C py 168 -2.679676 9 H s
Vector 35 Occ=0.000000D+00 E= 1.278808D-01
MO Center= 1.8D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.827854 4 C s 14 -9.795546 1 C s
45 6.300510 2 C py 158 -3.270970 8 H s
46 -3.228371 2 C pz 44 -3.142565 2 C px
15 -3.041360 1 C px 16 -2.953293 1 C py
111 2.697940 4 C py 17 2.379913 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306998D-01
MO Center= 3.2D-01, 3.0D-03, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.713141 1 C s 44 11.808119 2 C px
43 -10.320465 2 C s 128 -5.790490 5 H s
111 -5.729791 4 C py 15 5.369643 1 C px
109 -5.350862 4 C s 112 2.949599 4 C pz
110 -2.892660 4 C px 16 1.588565 1 C py
Vector 37 Occ=0.000000D+00 E= 1.362066D-01
MO Center= -3.1D-01, 1.7D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.240943 2 C s 80 -9.705643 3 Cl s
109 -5.726620 4 C s 46 5.479392 2 C pz
14 -5.143963 1 C s 15 -4.057367 1 C px
17 -3.268487 1 C pz 148 -2.922958 7 H s
178 -2.631224 10 H s 45 2.547242 2 C py
Vector 38 Occ=0.000000D+00 E= 1.387521D-01
MO Center= -6.8D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.091038 1 C s 43 -11.515417 2 C s
44 5.674183 2 C px 46 -3.809939 2 C pz
80 3.716027 3 Cl s 109 -3.715250 4 C s
45 -3.268989 2 C py 15 2.855051 1 C px
168 -2.840724 9 H s 112 2.703072 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.484863D-01
MO Center= 6.2D-02, -7.3D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.348698 2 C s 110 5.606006 4 C px
138 -5.400026 6 H s 109 -4.959753 4 C s
178 -4.955989 10 H s 148 3.700593 7 H s
15 3.582575 1 C px 158 2.831048 8 H s
44 2.674529 2 C px 16 -2.402382 1 C py
Vector 40 Occ=0.000000D+00 E= 1.503211D-01
MO Center= 2.7D-01, -9.6D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.043946 2 C pz 178 5.582579 10 H s
138 -5.156197 6 H s 17 -3.638995 1 C pz
109 3.472159 4 C s 110 3.188295 4 C px
80 -3.077242 3 Cl s 14 3.043811 1 C s
158 2.968846 8 H s 43 -2.875481 2 C s
Vector 41 Occ=0.000000D+00 E= 1.593247D-01
MO Center= -4.7D-01, -6.8D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.280496 4 C s 43 -15.086867 2 C s
14 -7.851594 1 C s 148 -6.168626 7 H s
111 5.226866 4 C py 16 4.674670 1 C py
110 -3.662243 4 C px 44 -3.605221 2 C px
158 3.543222 8 H s 45 3.064079 2 C py
Vector 42 Occ=0.000000D+00 E= 1.658461D-01
MO Center= -8.8D-02, -8.9D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.392728 2 C s 14 -17.625050 1 C s
138 9.337015 6 H s 109 -9.075847 4 C s
128 -8.245465 5 H s 110 -7.863487 4 C px
112 5.747775 4 C pz 178 -5.758820 10 H s
158 3.791886 8 H s 46 -3.698685 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.839081D-01
MO Center= -8.1D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.058107 2 C s 109 -28.136526 4 C s
14 -24.351420 1 C s 44 -8.150658 2 C px
110 7.595621 4 C px 46 7.465050 2 C pz
45 -6.379648 2 C py 80 -5.814172 3 Cl s
111 -4.848463 4 C py 15 -4.700593 1 C px
Vector 44 Occ=0.000000D+00 E= 1.877213D-01
MO Center= -1.0D+00, -8.3D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.871885 1 C s 43 -8.861569 2 C s
80 8.264569 3 Cl s 109 -7.545756 4 C s
168 -7.304048 9 H s 16 -4.302684 1 C py
148 3.897218 7 H s 105 3.660547 4 C s
45 -3.028576 2 C py 17 -2.990110 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.180048D-01
MO Center= -9.3D-01, -3.2D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.934179 4 C s 45 5.576439 2 C py
43 -5.481816 2 C s 178 -4.483825 10 H s
46 -3.856860 2 C pz 111 2.812673 4 C py
147 -2.546868 7 H s 158 -2.270117 8 H s
14 2.245376 1 C s 177 -2.233510 10 H s
Vector 46 Occ=0.000000D+00 E= 2.319158D-01
MO Center= -7.6D-01, -9.7D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.124906 2 C s 14 14.868203 1 C s
44 7.608659 2 C px 15 4.132944 1 C px
127 -3.352284 5 H s 110 -2.716771 4 C px
105 2.453399 4 C s 109 2.045931 4 C s
112 1.905045 4 C pz 167 -1.886459 9 H s
Vector 47 Occ=0.000000D+00 E= 2.400883D-01
MO Center= -5.8D-01, 5.2D-02, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.806245 4 C s 80 -15.454988 3 Cl s
45 8.899504 2 C py 43 -6.590108 2 C s
110 -3.876286 4 C px 111 3.849042 4 C py
83 3.303048 3 Cl pz 64 3.247470 3 Cl s
16 3.115281 1 C py 46 3.098262 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.499505D-01
MO Center= 1.1D-01, -4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.685847 2 C s 80 -17.847970 3 Cl s
14 -9.026126 1 C s 46 7.605179 2 C pz
109 -6.569553 4 C s 110 4.221557 4 C px
82 3.912531 3 Cl py 137 -3.681311 6 H s
138 -3.358329 6 H s 83 3.167471 3 Cl pz
Vector 49 Occ=0.000000D+00 E= 2.874582D-01
MO Center= 3.8D-01, -7.7D-01, -5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.561761 2 C s 14 -12.743177 1 C s
109 -12.224083 4 C s 177 -5.102256 10 H s
110 -4.876748 4 C px 44 4.655462 2 C px
178 -4.332620 10 H s 111 -3.948330 4 C py
112 3.919879 4 C pz 138 3.854718 6 H s
Vector 50 Occ=0.000000D+00 E= 3.008153D-01
MO Center= -7.7D-01, -4.9D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.323905 1 C s 43 -13.020076 2 C s
10 8.965851 1 C s 39 -7.593533 2 C s
109 7.623143 4 C s 147 -3.923850 7 H s
148 -3.868940 7 H s 127 -3.265852 5 H s
178 3.045790 10 H s 105 2.847301 4 C s
Vector 51 Occ=0.000000D+00 E= 3.098801D-01
MO Center= -3.2D-02, -6.5D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.273242 1 C s 109 -8.920086 4 C s
39 -6.374769 2 C s 46 5.798313 2 C pz
110 5.655858 4 C px 105 5.179460 4 C s
15 4.579556 1 C px 45 -4.273661 2 C py
138 -4.122011 6 H s 178 3.598113 10 H s
Vector 52 Occ=0.000000D+00 E= 3.373435D-01
MO Center= -7.2D-01, -4.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.032013 2 C s 109 -24.277262 4 C s
80 -18.938800 3 Cl s 46 7.880915 2 C pz
157 -5.806013 8 H s 14 5.690940 1 C s
177 -5.512936 10 H s 111 -5.150761 4 C py
110 4.481884 4 C px 167 -3.782408 9 H s
Vector 53 Occ=0.000000D+00 E= 4.159985D-01
MO Center= -6.2D-01, -4.0D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.929956 1 C s 105 -6.858163 4 C s
14 4.558252 1 C s 6 -2.462685 1 C s
167 -2.445018 9 H s 101 2.367510 4 C s
44 2.339435 2 C px 43 -2.293429 2 C s
39 1.965379 2 C s 157 -1.847996 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238208D-01
MO Center= 2.3D-01, 2.4D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.685941 2 C s 105 -6.533994 4 C s
109 -6.036670 4 C s 14 -5.704760 1 C s
80 -4.193597 3 Cl s 10 -3.780823 1 C s
45 -2.518233 2 C py 39 -2.481687 2 C s
101 2.444719 4 C s 46 2.306000 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.413998D-01
MO Center= -5.8D-01, 2.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.316515 2 C s 109 -6.390247 4 C s
46 5.231111 2 C pz 105 -4.167435 4 C s
10 -3.845062 1 C s 110 3.806946 4 C px
80 -3.557883 3 Cl s 178 3.553190 10 H s
44 -3.385094 2 C px 39 3.364898 2 C s
Vector 56 Occ=0.000000D+00 E= 4.517244D-01
MO Center= -3.0D-01, -7.5D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.961384 1 C s 43 4.759463 2 C s
128 4.116785 5 H s 80 -3.630131 3 Cl s
110 3.636158 4 C px 138 -3.288174 6 H s
147 -3.003256 7 H s 14 2.542225 1 C s
112 -2.464048 4 C pz 137 -2.204409 6 H s
Vector 57 Occ=0.000000D+00 E= 4.620917D-01
MO Center= 3.0D-01, -7.6D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.355007 4 C s 43 -7.495403 2 C s
105 -5.821782 4 C s 39 4.934377 2 C s
45 3.395296 2 C py 64 -3.105041 3 Cl s
80 -2.558626 3 Cl s 101 2.118062 4 C s
111 2.127445 4 C py 148 -2.105813 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801916D-01
MO Center= -1.7D-01, -2.8D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.511280 4 C s 39 -5.316170 2 C s
10 4.741110 1 C s 109 -3.149016 4 C s
43 -2.843265 2 C s 64 2.450696 3 Cl s
46 2.407142 2 C pz 17 -2.218967 1 C pz
128 2.128905 5 H s 101 -1.929988 4 C s
Vector 59 Occ=0.000000D+00 E= 4.935834D-01
MO Center= -3.4D-02, 3.0D-01, -3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.268273 4 C s 10 7.040324 1 C s
43 -5.142893 2 C s 14 -3.868223 1 C s
80 3.370654 3 Cl s 39 -3.318672 2 C s
44 -2.462453 2 C px 6 -1.993478 1 C s
45 1.756100 2 C py 46 -1.707101 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.991523D-01
MO Center= 4.0D-01, 7.2D-01, 6.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.305044 2 C s 14 2.249619 1 C s
105 -2.125593 4 C s 10 -2.033688 1 C s
77 -1.964046 3 Cl px 138 -1.964738 6 H s
43 -1.722045 2 C s 44 1.666816 2 C px
15 1.433503 1 C px 110 1.309309 4 C px
Vector 61 Occ=0.000000D+00 E= 5.091626D-01
MO Center= -2.1D-01, 4.0D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.621202 2 C s 14 -12.131890 1 C s
10 9.315533 1 C s 39 -9.314750 2 C s
46 6.881883 2 C pz 109 -5.819172 4 C s
80 -5.776383 3 Cl s 44 -4.822849 2 C px
178 3.557822 10 H s 15 -2.829716 1 C px
Vector 62 Occ=0.000000D+00 E= 5.264500D-01
MO Center= -8.6D-02, -6.4D-02, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.759658 2 C s 14 -11.352824 1 C s
80 -4.992814 3 Cl s 105 -2.622350 4 C s
64 2.372530 3 Cl s 178 -2.381769 10 H s
168 2.340632 9 H s 177 -2.304408 10 H s
44 -2.210397 2 C px 46 -2.168339 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.347832D-01
MO Center= 2.8D-01, -5.1D-01, -4.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.739268 2 C s 39 9.226905 2 C s
109 4.164481 4 C s 35 -2.495611 2 C s
111 2.339136 4 C py 45 1.919930 2 C py
107 -1.926834 4 C py 44 -1.678317 2 C px
46 -1.533503 2 C pz 128 1.414461 5 H s
Vector 64 Occ=0.000000D+00 E= 5.468926D-01
MO Center= 1.6D-01, -8.6D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.663854 4 C s 109 -6.563235 4 C s
39 -3.653566 2 C s 43 3.573527 2 C s
64 -2.507045 3 Cl s 101 -2.356218 4 C s
45 -2.289401 2 C py 138 2.112765 6 H s
80 1.534492 3 Cl s 122 -1.427531 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.542085D-01
MO Center= -3.6D-01, -3.2D-01, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.481143 2 C s 10 -7.060420 1 C s
43 4.812451 2 C s 177 -3.184600 10 H s
80 -2.818572 3 Cl s 14 2.749551 1 C s
35 -2.606741 2 C s 109 -2.254850 4 C s
6 2.076969 1 C s 158 -2.074872 8 H s
Vector 66 Occ=0.000000D+00 E= 5.712546D-01
MO Center= -4.1D-01, -7.6D-01, -4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.004283 2 C s 43 -8.819584 2 C s
105 -6.327807 4 C s 80 4.489514 3 Cl s
109 3.520258 4 C s 110 -3.206848 4 C px
35 -2.780232 2 C s 14 2.700007 1 C s
46 -2.682563 2 C pz 177 -2.442889 10 H s
Vector 67 Occ=0.000000D+00 E= 5.775380D-01
MO Center= -8.9D-01, -7.6D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.915266 1 C s 14 7.682423 1 C s
105 4.168165 4 C s 80 -3.953701 3 Cl s
167 -3.739216 9 H s 43 -3.265599 2 C s
6 -2.624125 1 C s 127 -2.514322 5 H s
13 -2.402589 1 C pz 44 2.348479 2 C px
Vector 68 Occ=0.000000D+00 E= 5.917297D-01
MO Center= -1.2D+00, -1.2D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.998581 1 C s 147 -3.506498 7 H s
11 -2.557283 1 C px 44 2.441486 2 C px
12 2.210871 1 C py 105 -2.049524 4 C s
128 -2.039595 5 H s 137 2.025488 6 H s
6 -1.964010 1 C s 110 -1.968620 4 C px
Vector 69 Occ=0.000000D+00 E= 6.044509D-01
MO Center= 1.3D-01, -7.8D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.137645 2 C s 14 -5.115318 1 C s
80 -4.611699 3 Cl s 105 -3.957821 4 C s
39 2.619982 2 C s 177 -2.549509 10 H s
41 1.994491 2 C py 148 -1.700779 7 H s
109 -1.672984 4 C s 128 -1.554290 5 H s
Vector 70 Occ=0.000000D+00 E= 6.129444D-01
MO Center= -1.2D+00, -5.4D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.916036 2 C s 80 -4.236602 3 Cl s
105 -3.495861 4 C s 11 -3.365854 1 C px
157 -3.085858 8 H s 14 2.723588 1 C s
35 -2.636615 2 C s 158 2.394371 8 H s
15 2.329110 1 C px 13 2.280627 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.197681D-01
MO Center= -1.6D-02, -3.3D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.201477 1 C s 105 3.950036 4 C s
80 -3.815845 3 Cl s 44 3.417313 2 C px
39 2.957085 2 C s 137 -2.071696 6 H s
41 1.906888 2 C py 40 -1.755229 2 C px
15 1.509421 1 C px 127 -1.508370 5 H s
Vector 72 Occ=0.000000D+00 E= 6.215467D-01
MO Center= -3.1D-01, -3.0D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.287563 2 C s 109 -10.230597 4 C s
64 -4.268524 3 Cl s 10 -3.915252 1 C s
39 3.869749 2 C s 14 -3.415921 1 C s
110 3.034708 4 C px 45 -2.373162 2 C py
167 -2.332043 9 H s 147 2.110375 7 H s
Vector 73 Occ=0.000000D+00 E= 6.390649D-01
MO Center= 1.3D-01, -6.9D-01, -4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.527474 2 C s 14 -16.257185 1 C s
39 10.497592 2 C s 109 -8.382896 4 C s
10 -7.437838 1 C s 177 -5.210236 10 H s
64 -4.811143 3 Cl s 105 -3.490000 4 C s
15 -3.120196 1 C px 178 -2.447805 10 H s
Vector 74 Occ=0.000000D+00 E= 6.670215D-01
MO Center= -2.9D-01, -2.8D-01, 7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.436099 2 C s 109 -14.647086 4 C s
10 8.876663 1 C s 64 -7.690294 3 Cl s
157 -4.767261 8 H s 110 3.634562 4 C px
45 -3.013351 2 C py 46 2.928230 2 C pz
167 -2.881791 9 H s 63 2.783028 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.771570D-01
MO Center= 1.4D-01, -1.0D+00, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.898487 1 C s 43 -5.787593 2 C s
80 3.856261 3 Cl s 137 3.630866 6 H s
64 -3.518739 3 Cl s 39 3.403061 2 C s
44 3.339972 2 C px 127 -3.074929 5 H s
46 -2.996556 2 C pz 110 -2.826023 4 C px
Vector 76 Occ=0.000000D+00 E= 6.941722D-01
MO Center= 1.8D-01, -7.4D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.938260 2 C s 105 -10.476048 4 C s
109 9.453516 4 C s 80 -8.025576 3 Cl s
107 -5.221464 4 C py 10 4.873218 1 C s
41 -4.505441 2 C py 45 4.441881 2 C py
40 3.409100 2 C px 111 2.788602 4 C py
Vector 77 Occ=0.000000D+00 E= 7.325315D-01
MO Center= -3.4D-01, -5.8D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.760759 2 C s 80 -11.729308 3 Cl s
109 -10.984981 4 C s 39 -7.842825 2 C s
14 5.000189 1 C s 46 4.904290 2 C pz
64 4.620598 3 Cl s 157 -3.615329 8 H s
35 3.193213 2 C s 105 3.049901 4 C s
Vector 78 Occ=0.000000D+00 E= 7.421591D-01
MO Center= -4.9D-01, -6.1D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.102268 2 C s 39 -15.642583 2 C s
14 -11.096019 1 C s 10 10.457377 1 C s
109 -7.888122 4 C s 40 4.190334 2 C px
35 4.140400 2 C s 105 3.413587 4 C s
11 3.179169 1 C px 58 2.554881 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944073D-01
MO Center= -1.2D-01, -6.4D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.790748 2 C s 39 10.551894 2 C s
14 8.815223 1 C s 10 -4.431517 1 C s
105 -3.810376 4 C s 35 -2.918108 2 C s
80 2.135447 3 Cl s 110 2.139866 4 C px
109 2.037189 4 C s 11 -1.970843 1 C px
Vector 80 Occ=0.000000D+00 E= 8.062138D-01
MO Center= -3.3D-01, -6.5D-01, -5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.931976 1 C s 43 -2.756457 2 C s
106 -2.550171 4 C px 109 2.519325 4 C s
39 2.283128 2 C s 12 2.190472 1 C py
136 1.979377 6 H s 40 1.637703 2 C px
105 -1.580036 4 C s 147 -1.550779 7 H s
Vector 81 Occ=0.000000D+00 E= 8.604745D-01
MO Center= -4.4D-01, -4.1D-01, -3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.196220 1 C s 39 -4.873874 2 C s
14 -4.610834 1 C s 43 3.890148 2 C s
105 -3.540039 4 C s 64 2.816348 3 Cl s
6 -1.844511 1 C s 109 1.752208 4 C s
11 1.563954 1 C px 101 1.332229 4 C s
Vector 82 Occ=0.000000D+00 E= 8.742352D-01
MO Center= 9.6D-02, 2.4D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.425454 3 Cl s 43 7.185083 2 C s
39 -5.355978 2 C s 80 -4.788661 3 Cl s
63 -2.779538 3 Cl s 105 -1.802871 4 C s
90 -1.701878 3 Cl dxx 93 -1.507317 3 Cl dyy
35 1.396106 2 C s 83 1.384613 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.099399D-01
MO Center= -2.0D-01, -8.6D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.766655 4 C px 40 -1.509363 2 C px
136 -1.445210 6 H s 110 -1.421785 4 C px
44 1.393390 2 C px 128 -1.191675 5 H s
108 -1.182630 4 C pz 138 1.147171 6 H s
14 1.036718 1 C s 80 -1.024325 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.558612D-01
MO Center= -5.3D-01, -9.4D-01, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.884176 2 C s 10 3.850630 1 C s
109 3.128035 4 C s 39 -2.152581 2 C s
40 2.074878 2 C px 106 -1.826718 4 C px
136 1.178036 6 H s 44 -1.118349 2 C px
11 1.093899 1 C px 80 0.992255 3 Cl s
Vector 85 Occ=0.000000D+00 E= 9.725043D-01
MO Center= 3.4D-01, -1.2D+00, -3.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.231852 2 C s 109 -5.752550 4 C s
105 4.008115 4 C s 39 -3.582833 2 C s
10 -3.450589 1 C s 42 -3.024889 2 C pz
64 2.630826 3 Cl s 80 -2.558207 3 Cl s
106 -1.548159 4 C px 41 1.533486 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011130D+00
MO Center= -5.0D-01, -3.8D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.352444 2 C pz 39 3.952938 2 C s
40 -3.195710 2 C px 41 -3.034757 2 C py
105 -2.898854 4 C s 176 2.578180 10 H s
177 2.103299 10 H s 106 2.031409 4 C px
43 -1.993380 2 C s 13 -1.774100 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.046781D+00
MO Center= -3.8D-01, -6.9D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.606257 3 Cl s 10 -3.616486 1 C s
43 -3.421542 2 C s 105 -2.639601 4 C s
39 2.320300 2 C s 41 -2.144115 2 C py
46 -1.957982 2 C pz 110 -1.741988 4 C px
6 1.656098 1 C s 107 -1.623336 4 C py
Vector 88 Occ=0.000000D+00 E= 1.058055D+00
MO Center= 9.5D-05, -6.2D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.805202 2 C s 64 -5.392130 3 Cl s
14 3.286073 1 C s 43 -2.686750 2 C s
35 -2.244799 2 C s 109 2.120543 4 C s
63 1.762079 3 Cl s 58 -1.700257 2 C dzz
177 -1.629157 10 H s 46 -1.589004 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.084777D+00
MO Center= -7.1D-01, -4.4D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.327169 4 C s 43 4.991166 2 C s
39 4.173543 2 C s 12 -1.794903 1 C py
109 -1.801390 4 C s 107 -1.777857 4 C py
101 1.531021 4 C s 14 -1.510265 1 C s
80 -1.392809 3 Cl s 146 1.249383 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109138D+00
MO Center= -2.9D-01, -9.5D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.952584 4 C s 41 -2.422857 2 C py
14 -2.029414 1 C s 64 -1.954496 3 Cl s
12 1.932678 1 C py 40 1.768900 2 C px
39 1.705869 2 C s 105 -1.650193 4 C s
146 -1.416818 7 H s 10 1.342714 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159612D+00
MO Center= -9.6D-01, -3.6D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.895090 1 C pz 42 -3.709133 2 C pz
10 3.139259 1 C s 43 -2.443010 2 C s
41 -2.155376 2 C py 39 -1.832834 2 C s
166 1.698144 9 H s 12 1.641154 1 C py
14 1.589326 1 C s 64 1.459292 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.185795D+00
MO Center= -9.7D-01, -3.4D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.004498 2 C s 39 7.155897 2 C s
14 -4.966769 1 C s 10 -4.584283 1 C s
64 -3.784196 3 Cl s 105 -3.156153 4 C s
109 -2.744427 4 C s 44 -2.496082 2 C px
27 2.219905 1 C dyy 6 2.128533 1 C s
Vector 93 Occ=0.000000D+00 E= 1.202642D+00
MO Center= -4.1D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.416578 2 C s 109 -4.535805 4 C s
41 4.091751 2 C py 105 -4.001377 4 C s
101 3.453154 4 C s 46 2.925740 2 C pz
119 2.841592 4 C dxx 64 -2.589420 3 Cl s
80 -2.586231 3 Cl s 45 -2.528633 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218069D+00
MO Center= -2.0D-01, -8.3D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.266560 2 C s 14 3.231362 1 C s
10 -2.915539 1 C s 64 -2.456448 3 Cl s
43 -2.351796 2 C s 42 2.253343 2 C pz
35 -1.599626 2 C s 6 1.464430 1 C s
121 1.360659 4 C dxz 29 1.341731 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.237888D+00
MO Center= -5.2D-01, -7.1D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.940402 4 C s 101 -3.639317 4 C s
43 -3.584834 2 C s 10 -3.113266 1 C s
119 -2.597957 4 C dxx 124 -2.556961 4 C dzz
46 -2.529950 2 C pz 12 -1.744563 1 C py
6 1.719493 1 C s 107 1.623850 4 C py
Vector 96 Occ=0.000000D+00 E= 1.270569D+00
MO Center= -3.2D-01, -8.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.307118 2 C s 105 -10.062667 4 C s
39 9.900802 2 C s 14 -4.320825 1 C s
107 -4.036384 4 C py 10 -3.496889 1 C s
64 -2.485532 3 Cl s 101 2.476784 4 C s
80 -2.375412 3 Cl s 42 2.271338 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285507D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.178324 1 C s 109 3.903034 4 C s
11 3.804118 1 C px 105 -3.616586 4 C s
6 -3.269721 1 C s 29 -3.084029 1 C dzz
40 2.869430 2 C px 43 -2.744644 2 C s
27 -2.397864 1 C dyy 157 -1.780915 8 H s
Vector 98 Occ=0.000000D+00 E= 1.318029D+00
MO Center= -2.4D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.316369 2 C px 43 -3.913879 2 C s
10 3.215359 1 C s 109 2.980017 4 C s
11 2.439567 1 C px 24 2.011270 1 C dxx
107 -1.871663 4 C py 105 -1.822900 4 C s
127 -1.748574 5 H s 110 -1.646889 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339465D+00
MO Center= -8.7D-01, -4.8D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.849501 4 C s 43 -3.539849 2 C s
41 3.065245 2 C py 64 -2.817195 3 Cl s
14 2.767919 1 C s 80 2.664907 3 Cl s
107 2.428188 4 C py 44 2.202825 2 C px
10 -2.131826 1 C s 40 -2.058030 2 C px
Vector 100 Occ=0.000000D+00 E= 1.344479D+00
MO Center= -6.6D-01, -5.7D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.525405 2 C s 39 -7.074872 2 C s
109 -6.336361 4 C s 105 3.810143 4 C s
14 -3.371266 1 C s 58 2.683132 2 C dzz
35 2.650602 2 C s 41 2.251107 2 C py
10 -2.076193 1 C s 45 -1.970294 2 C py
Vector 101 Occ=0.000000D+00 E= 1.386504D+00
MO Center= -8.3D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.823445 1 C s 40 -2.788621 2 C px
119 2.324868 4 C dxx 39 -2.290821 2 C s
136 -2.218878 6 H s 10 -2.159334 1 C s
101 2.025614 4 C s 43 -1.967688 2 C s
122 1.558090 4 C dyy 11 1.540470 1 C px
Vector 102 Occ=0.000000D+00 E= 1.402906D+00
MO Center= -3.0D-01, -5.1D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.528067 1 C s 39 3.480165 2 C s
6 -3.119695 1 C s 24 -2.739961 1 C dxx
40 -2.093048 2 C px 27 -2.051235 1 C dyy
146 2.055791 7 H s 29 -1.711694 1 C dzz
43 -1.671014 2 C s 57 -1.673523 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433003D+00
MO Center= -7.3D-01, -4.9D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.716958 2 C s 10 -3.397580 1 C s
146 -3.053330 7 H s 27 2.455134 1 C dyy
80 -2.461863 3 Cl s 101 2.443741 4 C s
6 2.421409 1 C s 14 -2.298099 1 C s
119 2.273571 4 C dxx 41 2.175514 2 C py
Vector 104 Occ=0.000000D+00 E= 1.456637D+00
MO Center= -1.1D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.842388 2 C s 39 -6.067131 2 C s
109 -3.371497 4 C s 40 3.215724 2 C px
56 2.823720 2 C dyy 6 2.791725 1 C s
14 -2.648632 1 C s 29 2.640860 1 C dzz
24 2.606336 1 C dxx 35 2.465716 2 C s
Vector 105 Occ=0.000000D+00 E= 1.476466D+00
MO Center= -4.3D-01, -1.5D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.143637 2 C s 109 -7.505359 4 C s
39 5.871292 2 C s 177 -3.812932 10 H s
14 -3.481843 1 C s 80 -3.037700 3 Cl s
10 -2.180033 1 C s 28 -1.751703 1 C dyz
40 -1.493065 2 C px 111 -1.487734 4 C py
Vector 106 Occ=0.000000D+00 E= 1.496404D+00
MO Center= -1.5D-01, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.216841 2 C s 43 -7.422916 2 C s
109 5.621759 4 C s 10 -3.118159 1 C s
105 -3.106562 4 C s 35 -3.064507 2 C s
137 -2.268380 6 H s 53 -2.187406 2 C dxx
167 2.170656 9 H s 106 2.057868 4 C px
Vector 107 Occ=0.000000D+00 E= 1.500052D+00
MO Center= -6.7D-01, -8.1D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.295332 4 C s 156 3.455796 8 H s
166 -2.920304 9 H s 13 -2.839905 1 C pz
126 2.749785 5 H s 109 -2.649615 4 C s
28 2.604778 1 C dyz 176 -2.456037 10 H s
122 -2.200017 4 C dyy 101 -1.947677 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514042D+00
MO Center= -6.4D-01, -4.2D-01, -3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.596495 1 C s 6 -5.431329 1 C s
29 -4.889128 1 C dzz 39 -4.375249 2 C s
14 -4.239816 1 C s 27 -3.472842 1 C dyy
24 -3.383497 1 C dxx 166 3.318247 9 H s
156 2.795547 8 H s 35 2.350439 2 C s
Vector 109 Occ=0.000000D+00 E= 1.537538D+00
MO Center= -7.6D-02, -1.2D+00, -6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.312025 2 C s 39 -7.732509 2 C s
10 6.657955 1 C s 35 3.549859 2 C s
6 -3.375404 1 C s 80 -3.336391 3 Cl s
14 -3.060286 1 C s 58 3.059622 2 C dzz
105 3.046168 4 C s 56 2.905899 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584582D+00
MO Center= -3.2D-01, -6.5D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.114479 4 C s 109 -6.744774 4 C s
43 6.103581 2 C s 39 -5.969588 2 C s
10 3.984154 1 C s 14 2.763430 1 C s
124 -2.638999 4 C dzz 26 -2.557515 1 C dxz
157 -2.442392 8 H s 53 2.387117 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.597443D+00
MO Center= -5.7D-01, -5.3D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.915561 2 C s 10 -7.076963 1 C s
43 -4.224025 2 C s 109 3.866700 4 C s
56 -3.215662 2 C dyy 35 -3.019047 2 C s
58 -2.967946 2 C dzz 53 -2.652112 2 C dxx
105 -2.321186 4 C s 14 -2.144302 1 C s
Vector 112 Occ=0.000000D+00 E= 1.620983D+00
MO Center= -8.1D-01, -4.4D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.371567 2 C s 105 -6.793529 4 C s
10 6.047704 1 C s 176 -3.116248 10 H s
55 -2.656163 2 C dxz 80 -2.569616 3 Cl s
109 -2.573341 4 C s 157 -2.447902 8 H s
177 -2.450958 10 H s 26 -2.283178 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.635601D+00
MO Center= -9.8D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.510218 2 C s 14 10.155758 1 C s
43 -9.048271 2 C s 35 -5.825084 2 C s
58 -4.767736 2 C dzz 176 4.424529 10 H s
105 -4.175089 4 C s 56 -3.662296 2 C dyy
6 3.490626 1 C s 53 -3.246928 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.738887D+00
MO Center= -3.0D-01, -7.6D-01, -7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.028161 3 Cl s 136 -5.210521 6 H s
10 4.764823 1 C s 119 4.326918 4 C dxx
109 4.246328 4 C s 6 -3.678588 1 C s
27 -3.484106 1 C dyy 146 2.928137 7 H s
39 -2.818466 2 C s 101 2.826390 4 C s
Vector 115 Occ=0.000000D+00 E= 1.761792D+00
MO Center= -1.3D-01, -4.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.057647 3 Cl s 43 4.978848 2 C s
14 4.876145 1 C s 126 -4.225969 5 H s
64 3.964260 3 Cl s 6 3.316607 1 C s
54 3.332677 2 C dxy 101 3.182959 4 C s
123 -2.946790 4 C dyz 53 -2.687050 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832965D+00
MO Center= 2.7D-01, 3.3D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.429640 3 Cl s 39 -5.741751 2 C s
80 -5.192875 3 Cl s 90 -4.355028 3 Cl dxx
93 -4.351260 3 Cl dyy 95 -4.366532 3 Cl dzz
35 3.015978 2 C s 53 2.799395 2 C dxx
136 2.706065 6 H s 101 -2.507944 4 C s
Vector 117 Occ=0.000000D+00 E= 2.356779D+00
MO Center= 3.6D-01, 8.3D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.057158 4 C s 14 -1.671759 1 C s
74 -1.631587 3 Cl px 71 1.463165 3 Cl px
75 1.233981 3 Cl py 43 -1.174491 2 C s
72 -1.114197 3 Cl py 77 0.955702 3 Cl px
78 -0.798240 3 Cl py 44 -0.742776 2 C px
Vector 118 Occ=0.000000D+00 E= 2.373140D+00
MO Center= 4.5D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.563017 2 C s 39 -2.695419 2 C s
76 1.588855 3 Cl pz 73 -1.427222 3 Cl pz
80 -1.265300 3 Cl s 109 -1.230153 4 C s
74 -1.194486 3 Cl px 14 -1.094747 1 C s
10 1.087565 1 C s 71 1.057655 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.457699D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.279620 2 C s 39 2.923209 2 C s
14 -2.365631 1 C s 10 -1.872567 1 C s
105 -1.824116 4 C s 109 -1.477019 4 C s
85 1.165209 3 Cl dxy 6 0.836774 1 C s
86 -0.777408 3 Cl dxz 176 -0.768451 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478008D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.182992 2 C s 105 -1.903016 4 C s
109 -1.740860 4 C s 10 1.653791 1 C s
14 1.181496 1 C s 80 -1.066527 3 Cl s
107 -0.881878 4 C py 46 0.869302 2 C pz
40 0.809925 2 C px 86 -0.797091 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492472D+00
MO Center= 4.1D-01, 7.4D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.078731 3 Cl s 75 1.555911 3 Cl py
42 1.329190 2 C pz 109 -1.321046 4 C s
76 1.278971 3 Cl pz 72 -1.172230 3 Cl py
39 1.112971 2 C s 45 -1.074173 2 C py
73 -0.941265 3 Cl pz 46 -0.884312 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542735D+00
MO Center= 6.1D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.790014 2 C s 40 -1.543314 2 C px
10 -1.448896 1 C s 86 1.090328 3 Cl dxz
156 1.094986 8 H s 43 1.078702 2 C s
101 1.073525 4 C s 126 -1.011483 5 H s
136 -1.007211 6 H s 146 0.962329 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589830D+00
MO Center= 3.9D-01, 6.5D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.999438 2 C s 14 2.759485 1 C s
39 2.745946 2 C s 109 1.817427 4 C s
41 -1.228998 2 C py 46 1.136937 2 C pz
80 -0.968081 3 Cl s 126 0.943408 5 H s
177 0.939554 10 H s 105 -0.877501 4 C s
Vector 124 Occ=0.000000D+00 E= 2.648772D+00
MO Center= -1.0D+00, -2.2D-01, -5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.799653 2 C s 39 -2.792573 2 C s
176 2.769088 10 H s 146 -2.620000 7 H s
109 -2.237458 4 C s 156 2.153620 8 H s
13 -1.973543 1 C pz 42 1.665645 2 C pz
166 -1.566910 9 H s 14 -1.525570 1 C s
Vector 125 Occ=0.000000D+00 E= 2.741157D+00
MO Center= 1.8D-01, 1.4D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.294848 3 Cl s 43 -3.678022 2 C s
39 -3.031505 2 C s 136 -2.003105 6 H s
14 1.931155 1 C s 166 1.410742 9 H s
94 1.395862 3 Cl dyz 42 -1.312731 2 C pz
90 -1.283957 3 Cl dxx 88 -1.136509 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.753587D+00
MO Center= -2.0D-01, -4.5D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.654993 3 Cl s 109 4.407825 4 C s
43 -2.948746 2 C s 136 2.722143 6 H s
166 -2.706530 9 H s 39 -1.716344 2 C s
41 -1.468336 2 C py 45 1.449612 2 C py
63 -1.455347 3 Cl s 126 1.319916 5 H s
Vector 127 Occ=0.000000D+00 E= 2.792283D+00
MO Center= 8.8D-02, -1.4D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.020946 5 H s 109 1.951407 4 C s
128 -1.519846 5 H s 101 -1.349227 4 C s
125 -1.320031 5 H s 108 -1.310449 4 C pz
14 1.275663 1 C s 110 -1.202741 4 C px
43 -1.117918 2 C s 166 1.091832 9 H s
Vector 128 Occ=0.000000D+00 E= 2.858142D+00
MO Center= -2.6D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.057544 7 H s 136 -2.998382 6 H s
43 -2.736150 2 C s 14 2.479271 1 C s
12 -1.846176 1 C py 106 1.779757 4 C px
39 1.579430 2 C s 110 -1.200189 4 C px
10 -1.129985 1 C s 16 1.075157 1 C py
Vector 129 Occ=0.000000D+00 E= 2.891831D+00
MO Center= 2.2D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.841703 10 H s 10 -2.483832 1 C s
14 1.957533 1 C s 166 1.601143 9 H s
40 -1.193751 2 C px 104 1.160681 4 C pz
126 -1.117596 5 H s 136 0.945662 6 H s
57 0.908560 2 C dyz 184 0.839707 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.937484D+00
MO Center= -1.9D-01, -3.6D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.432092 10 H s 156 -2.328346 8 H s
42 2.000772 2 C pz 136 -1.945467 6 H s
35 -1.690810 2 C s 41 -1.656768 2 C py
106 1.482532 4 C px 178 -1.476066 10 H s
105 -1.407571 4 C s 46 -1.339634 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.994564D+00
MO Center= -3.7D-01, -9.5D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.189677 1 C s 43 -5.213852 2 C s
166 2.818018 9 H s 156 2.063214 8 H s
126 2.019100 5 H s 109 1.996507 4 C s
101 -1.973002 4 C s 136 1.888764 6 H s
6 -1.824321 1 C s 146 1.533653 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047151D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.823367 8 H s 10 2.729213 1 C s
126 1.857747 5 H s 166 -1.465291 9 H s
105 -1.308925 4 C s 43 0.974633 2 C s
106 0.963469 4 C px 164 0.936284 8 H pz
123 0.890460 4 C dyz 36 0.875655 2 C px
Vector 133 Occ=0.000000D+00 E= 3.156071D+00
MO Center= -5.5D-01, -5.4D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.544011 7 H s 136 1.701783 6 H s
10 -1.498764 1 C s 43 -1.354921 2 C s
12 -1.235943 1 C py 105 -1.120508 4 C s
109 1.048879 4 C s 120 0.786410 4 C dxy
25 0.781221 1 C dxy 8 -0.713499 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211933D+00
MO Center= -1.2D+00, -4.7D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.825778 2 C s 166 -2.301626 9 H s
156 1.435041 8 H s 28 1.317930 1 C dyz
13 -1.273240 1 C pz 176 1.179145 10 H s
26 1.128804 1 C dxz 80 -0.992955 3 Cl s
17 0.885942 1 C pz 42 0.854184 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.251373D+00
MO Center= -9.5D-01, -4.0D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.151113 2 C s 109 -1.735353 4 C s
156 1.544719 8 H s 14 -1.409910 1 C s
39 -1.312077 2 C s 146 -1.187463 7 H s
126 0.948023 5 H s 176 -0.943817 10 H s
26 0.929493 1 C dxz 58 0.907210 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.331261D+00
MO Center= 1.9D-01, -1.4D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.026785 2 C s 126 1.853836 5 H s
10 -1.673278 1 C s 121 1.185687 4 C dxz
146 1.037918 7 H s 115 -1.002410 4 C dxz
120 -0.980769 4 C dxy 105 -0.933418 4 C s
123 0.833358 4 C dyz 166 0.837386 9 H s
Vector 137 Occ=0.000000D+00 E= 3.353319D+00
MO Center= 3.2D-01, -1.4D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.387640 1 C s 39 -2.015879 2 C s
120 -1.618237 4 C dxy 40 1.457684 2 C px
109 1.131586 4 C s 106 -1.092107 4 C px
114 1.084918 4 C dxy 176 -1.033466 10 H s
42 -0.995600 2 C pz 53 0.908497 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.388111D+00
MO Center= -1.6D-02, -3.8D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.005870 2 C s 109 -2.388103 4 C s
10 -1.827860 1 C s 35 1.833209 2 C s
41 -1.742187 2 C py 53 1.650292 2 C dxx
40 -1.636056 2 C px 64 1.609566 3 Cl s
101 -1.610232 4 C s 126 1.522441 5 H s
Vector 139 Occ=0.000000D+00 E= 3.424326D+00
MO Center= -7.2D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.923531 1 C s 39 -3.482242 2 C s
11 2.512520 1 C px 6 -2.497548 1 C s
146 1.940413 7 H s 29 -1.906362 1 C dzz
40 1.912636 2 C px 43 -1.879079 2 C s
109 1.879381 4 C s 105 -1.797080 4 C s
Vector 140 Occ=0.000000D+00 E= 3.449183D+00
MO Center= 1.3D-01, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.959449 4 C s 10 -1.936309 1 C s
39 -1.593181 2 C s 109 -1.369629 4 C s
137 1.285148 6 H s 42 -1.153643 2 C pz
126 -1.030564 5 H s 110 -0.968918 4 C px
136 -0.881712 6 H s 138 0.858691 6 H s
Vector 141 Occ=0.000000D+00 E= 3.487410D+00
MO Center= -1.1D-01, -9.3D-01, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.337857 1 C s 109 1.176491 4 C s
146 -1.139192 7 H s 27 1.123364 1 C dyy
105 1.124619 4 C s 53 -1.046572 2 C dxx
156 -0.970087 8 H s 43 -0.915234 2 C s
24 0.860115 1 C dxx 13 0.756203 1 C pz
Vector 142 Occ=0.000000D+00 E= 3.517068D+00
MO Center= -5.5D-01, -6.1D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.373589 2 C pz 43 -2.273875 2 C s
109 2.093071 4 C s 176 1.872762 10 H s
101 -1.691918 4 C s 41 -1.657789 2 C py
136 1.600093 6 H s 40 1.540562 2 C px
11 1.352846 1 C px 10 1.327343 1 C s
Vector 143 Occ=0.000000D+00 E= 3.529670D+00
MO Center= -5.8D-01, -4.9D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.336033 2 C s 10 -3.306869 1 C s
40 -2.741545 2 C px 43 -2.431813 2 C s
11 -2.133723 1 C px 105 -1.551193 4 C s
14 1.506652 1 C s 26 -1.249858 1 C dxz
24 -1.228970 1 C dxx 36 -1.117151 2 C px
Vector 144 Occ=0.000000D+00 E= 3.540113D+00
MO Center= -7.4D-01, -4.8D-01, -4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.466676 2 C py 57 1.455764 2 C dyz
136 -1.337927 6 H s 25 -1.305483 1 C dxy
12 -1.265244 1 C py 101 1.171613 4 C s
42 1.148094 2 C pz 176 1.134217 10 H s
28 1.066100 1 C dyz 43 1.071272 2 C s
Vector 145 Occ=0.000000D+00 E= 3.570372D+00
MO Center= -8.4D-01, -5.6D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.010493 8 H s 9 -1.782118 1 C pz
57 1.761271 2 C dyz 105 -1.559847 4 C s
10 1.228493 1 C s 109 1.161936 4 C s
176 1.145222 10 H s 126 -1.011581 5 H s
164 -0.994191 8 H pz 40 0.981615 2 C px
Vector 146 Occ=0.000000D+00 E= 3.597893D+00
MO Center= -1.4D-01, -5.7D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.366615 2 C s 109 3.095988 4 C s
43 -2.728749 2 C s 105 -2.148863 4 C s
41 -1.795876 2 C py 176 1.728818 10 H s
58 -1.522516 2 C dzz 42 1.466181 2 C pz
45 1.403603 2 C py 54 1.317932 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.648554D+00
MO Center= -2.0D-01, -5.0D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.740706 2 C s 55 2.749890 2 C dxz
105 -2.752038 4 C s 176 2.492868 10 H s
156 2.227854 8 H s 109 1.776575 4 C s
54 -1.766666 2 C dxy 6 -1.725420 1 C s
107 -1.600811 4 C py 166 1.547187 9 H s
Vector 148 Occ=0.000000D+00 E= 3.667452D+00
MO Center= -1.8D-01, -6.3D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.342370 2 C s 105 -3.155370 4 C s
39 2.716131 2 C s 6 2.546309 1 C s
176 -2.541367 10 H s 107 -2.357524 4 C py
14 -2.305210 1 C s 40 2.222469 2 C px
166 -2.039603 9 H s 35 1.916451 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691744D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.137757 8 H s 9 2.892401 1 C pz
166 2.705512 9 H s 13 2.311268 1 C pz
28 -2.237187 1 C dyz 39 2.113118 2 C s
43 2.043023 2 C s 176 1.972563 10 H s
105 -1.922407 4 C s 57 1.855708 2 C dyz
Vector 150 Occ=0.000000D+00 E= 3.714707D+00
MO Center= -8.7D-01, -4.6D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.207608 7 H s 8 -2.781860 1 C py
166 -2.477720 9 H s 126 -2.425503 5 H s
12 -2.079728 1 C py 43 1.650377 2 C s
55 1.647197 2 C dxz 25 1.529046 1 C dxy
28 1.530098 1 C dyz 109 -1.234731 4 C s
Vector 151 Occ=0.000000D+00 E= 3.736861D+00
MO Center= -1.7D-01, -7.0D-01, -4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.544817 2 C s 14 -3.667791 1 C s
109 -3.288856 4 C s 101 3.123355 4 C s
136 -2.850645 6 H s 119 2.617538 4 C dxx
126 -2.509040 5 H s 176 -2.148052 10 H s
58 1.838204 2 C dzz 54 1.762413 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.815675D+00
MO Center= -1.6D+00, -4.9D-01, -6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.071519 7 H s 120 -0.877894 4 C dxy
54 -0.866860 2 C dxy 136 -0.840895 6 H s
119 0.696211 4 C dxx 14 0.657892 1 C s
102 0.655817 4 C px 151 -0.625465 7 H pz
154 0.567298 7 H pz 8 -0.562091 1 C py
Vector 153 Occ=0.000000D+00 E= 3.848318D+00
MO Center= -2.9D-01, -1.1D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.971687 6 H s 102 -2.638976 4 C px
120 2.269284 4 C dxy 146 -2.153681 7 H s
119 -1.875383 4 C dxx 123 -1.822330 4 C dyz
109 1.734309 4 C s 126 -1.681345 5 H s
43 -1.575408 2 C s 39 1.385773 2 C s
Vector 154 Occ=0.000000D+00 E= 3.945826D+00
MO Center= -6.1D-01, -1.1D+00, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.592586 2 C s 136 0.932275 6 H s
14 -0.919388 1 C s 39 0.855544 2 C s
176 -0.834381 10 H s 25 -0.812409 1 C dxy
102 -0.739587 4 C px 119 -0.703209 4 C dxx
8 0.603682 1 C py 169 0.540228 9 H px
Vector 155 Occ=0.000000D+00 E= 3.976972D+00
MO Center= -6.8D-01, -6.6D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.747471 1 C s 109 -1.587488 4 C s
11 -1.468303 1 C px 105 1.143858 4 C s
136 -1.129970 6 H s 157 -1.112643 8 H s
40 -1.105546 2 C px 57 1.109991 2 C dyz
46 1.020013 2 C pz 110 1.016125 4 C px
Vector 156 Occ=0.000000D+00 E= 4.007885D+00
MO Center= 7.0D-01, -1.8D+00, -2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.861224 2 C s 39 1.576603 2 C s
80 -0.950099 3 Cl s 10 -0.936227 1 C s
109 -0.925329 4 C s 64 -0.897642 3 Cl s
141 0.843745 6 H pz 144 -0.743848 6 H pz
108 0.628607 4 C pz 127 -0.619583 5 H s
Vector 157 Occ=0.000000D+00 E= 4.022113D+00
MO Center= 3.0D-01, -1.6D+00, 2.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.013592 2 C s 14 -1.118069 1 C s
80 -1.061175 3 Cl s 39 -0.915165 2 C s
121 -0.883063 4 C dxz 109 -0.763181 4 C s
44 -0.713222 2 C px 46 0.644590 2 C pz
120 -0.618680 4 C dxy 136 -0.618917 6 H s
Vector 158 Occ=0.000000D+00 E= 4.047053D+00
MO Center= -6.5D-01, -5.8D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.235378 2 C pz 136 1.156486 6 H s
176 1.051715 10 H s 105 -0.906669 4 C s
119 -0.807373 4 C dxx 177 0.811295 10 H s
39 0.799886 2 C s 46 0.778882 2 C pz
64 -0.756773 3 Cl s 14 -0.724615 1 C s
Vector 159 Occ=0.000000D+00 E= 4.060480D+00
MO Center= -1.1D+00, -5.7D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.252572 1 C s 43 -2.075399 2 C s
11 -1.183032 1 C px 39 -1.076416 2 C s
44 0.981820 2 C px 105 0.978622 4 C s
147 -0.862578 7 H s 64 0.824726 3 Cl s
126 -0.820919 5 H s 106 -0.797063 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097478D+00
MO Center= -3.0D-01, -1.3D-01, -9.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.214308 2 C s 39 -1.798170 2 C s
41 1.507218 2 C py 105 1.420155 4 C s
14 -1.214538 1 C s 40 1.085536 2 C px
136 -1.020073 6 H s 64 -0.852138 3 Cl s
166 0.811901 9 H s 119 0.780907 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118549D+00
MO Center= -6.6D-01, -7.0D-01, -6.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.689550 2 C s 105 -1.365923 4 C s
13 1.064858 1 C pz 107 -0.994555 4 C py
14 0.888002 1 C s 101 0.876108 4 C s
157 -0.769153 8 H s 151 0.689341 7 H pz
154 -0.674845 7 H pz 119 0.580451 4 C dxx
Vector 162 Occ=0.000000D+00 E= 4.135020D+00
MO Center= -2.3D-01, -4.8D-02, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.027388 4 C s 41 1.486461 2 C py
42 -1.089357 2 C pz 10 -1.041100 1 C s
182 0.976680 10 H px 40 -0.968460 2 C px
179 -0.924146 10 H px 107 0.804804 4 C py
39 -0.794244 2 C s 46 -0.747069 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.149052D+00
MO Center= -1.3D+00, -4.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.045868 1 C py 43 0.958474 2 C s
39 -0.842134 2 C s 28 0.833560 1 C dyz
163 -0.805360 8 H py 160 0.795029 8 H py
14 -0.767754 1 C s 41 -0.769000 2 C py
10 0.709298 1 C s 13 0.712363 1 C pz
Vector 164 Occ=0.000000D+00 E= 4.198483D+00
MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.864791 2 C s 105 -2.157331 4 C s
107 -1.415973 4 C py 10 -1.361757 1 C s
12 1.081239 1 C py 106 1.079959 4 C px
41 -0.910622 2 C py 35 -0.906057 2 C s
43 0.876079 2 C s 40 -0.854408 2 C px
Vector 165 Occ=0.000000D+00 E= 4.290649D+00
MO Center= -7.1D-01, -8.6D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.994357 2 C s 105 -2.586228 4 C s
10 -2.306488 1 C s 11 -1.477757 1 C px
126 1.446723 5 H s 121 1.264276 4 C dxz
43 1.119748 2 C s 103 1.087802 4 C py
136 0.844258 6 H s 55 -0.811683 2 C dxz
Vector 166 Occ=0.000000D+00 E= 4.309679D+00
MO Center= -9.5D-01, -6.1D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.349858 2 C s 39 2.300183 2 C s
136 2.181393 6 H s 109 -2.013911 4 C s
64 -1.988347 3 Cl s 14 1.887386 1 C s
119 -1.535372 4 C dxx 10 1.448170 1 C s
105 -1.410066 4 C s 146 -1.286311 7 H s
Vector 167 Occ=0.000000D+00 E= 4.566657D+00
MO Center= -2.8D-01, -6.6D-01, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.180104 2 C s 64 3.749324 3 Cl s
80 -3.551384 3 Cl s 14 2.573816 1 C s
63 2.223885 3 Cl s 93 -1.503976 3 Cl dyy
95 -1.471633 3 Cl dzz 90 -1.427960 3 Cl dxx
62 -1.225293 3 Cl s 84 -1.078546 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.608805D+00
MO Center= 4.1D-01, 7.0D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.708278 3 Cl s 63 6.552401 3 Cl s
90 -4.149966 3 Cl dxx 93 -4.084084 3 Cl dyy
95 -4.070720 3 Cl dzz 43 -3.840748 2 C s
109 3.642689 4 C s 62 -3.537488 3 Cl s
84 -3.071198 3 Cl dxx 87 -3.082343 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837291D+00
MO Center= -2.0D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.675663 2 C s 36 -1.534641 2 C px
7 -1.349022 1 C px 80 -1.262004 3 Cl s
40 -1.067090 2 C px 64 0.980015 3 Cl s
39 -0.968110 2 C s 24 -0.916542 1 C dxx
103 0.917452 4 C py 6 -0.889164 1 C s
Vector 170 Occ=0.000000D+00 E= 4.968870D+00
MO Center= 1.7D-03, -8.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.800384 2 C s 14 -1.845342 1 C s
103 -1.206281 4 C py 109 -1.166440 4 C s
37 -1.130012 2 C py 101 -0.983738 4 C s
56 0.967453 2 C dyy 38 0.937173 2 C pz
10 0.896632 1 C s 177 -0.883333 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998855D+00
MO Center= 2.0D-01, -1.2D+00, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.121114 4 C px 102 1.077297 4 C px
137 1.052723 6 H s 46 -0.872971 2 C pz
139 0.873059 6 H px 138 0.733572 6 H s
9 0.713539 1 C pz 156 -0.707070 8 H s
127 -0.690944 5 H s 178 -0.626930 10 H s
Vector 172 Occ=0.000000D+00 E= 5.036999D+00
MO Center= -1.3D+00, -7.5D-01, -6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.283961 9 H s 9 1.128829 1 C pz
22 -1.106097 1 C dyz 126 -1.089168 5 H s
64 -0.984510 3 Cl s 109 -0.944857 4 C s
8 0.929937 1 C py 176 0.899831 10 H s
55 0.885100 2 C dxz 57 0.720189 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.052293D+00
MO Center= -1.3D+00, -2.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.594537 2 C s 109 -2.284674 4 C s
8 1.274856 1 C py 146 -1.237722 7 H s
54 1.049376 2 C dxy 9 -0.861680 1 C pz
39 -0.856751 2 C s 14 -0.843288 1 C s
150 0.821274 7 H py 156 0.747263 8 H s
Vector 174 Occ=0.000000D+00 E= 8.711971D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.029166 2 C s 101 5.371872 4 C s
43 -4.192010 2 C s 35 3.898994 2 C s
105 3.463139 4 C s 116 -2.361405 4 C dyy
113 -2.349205 4 C dxx 118 -2.343570 4 C dzz
50 -2.265467 2 C dyy 56 -2.249492 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.796202D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.086738 1 C s 6 5.878375 1 C s
39 3.635737 2 C s 105 -3.140207 4 C s
18 -2.814464 1 C dxx 21 -2.808800 1 C dyy
23 -2.816822 1 C dzz 27 -2.272180 1 C dyy
35 2.262151 2 C s 24 -2.214161 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.839835D+00
MO Center= -1.9D-01, -7.8D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.543373 2 C s 105 -5.077995 4 C s
10 -4.791915 1 C s 101 -3.834964 4 C s
35 3.523637 2 C s 6 -2.907487 1 C s
52 -1.998533 2 C dzz 50 -1.967404 2 C dyy
58 -1.970628 2 C dzz 113 1.948467 4 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441522D+01
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.027282 3 Cl s 63 4.805104 3 Cl s
61 -3.153956 3 Cl s 84 -2.580102 3 Cl dxx
87 -2.582801 3 Cl dyy 89 -2.582493 3 Cl dzz
90 -2.009320 3 Cl dxx 93 -1.995847 3 Cl dyy
95 -1.995633 3 Cl dzz 80 -1.488826 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613715D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.453520 3 Cl pz 67 -2.432555 3 Cl pz
69 2.406948 3 Cl py 66 2.386142 3 Cl py
43 -1.750346 2 C s 73 1.748876 3 Cl pz
72 -1.712798 3 Cl py 109 1.178149 4 C s
76 -0.958337 3 Cl pz 75 0.935532 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616070D+01
MO Center= 5.0D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.228386 3 Cl px 65 3.201261 3 Cl px
71 -2.302176 3 Cl px 74 1.262072 3 Cl px
70 -1.088629 3 Cl pz 67 -1.079601 3 Cl pz
73 0.778254 3 Cl pz 39 0.616239 2 C s
69 -0.601684 3 Cl py 66 -0.596690 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.723868D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.483320 3 Cl py 69 2.479573 3 Cl py
67 2.248948 3 Cl pz 70 2.245276 3 Cl pz
39 2.018862 2 C s 72 -1.927806 3 Cl py
73 -1.749096 3 Cl pz 75 1.396625 3 Cl py
43 -1.366127 2 C s 76 1.276204 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463303D+01
MO Center= 4.2D-01, -1.3D+00, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.886302 4 C s 39 5.635104 2 C s
101 5.603036 4 C s 97 -3.953266 4 C s
43 -3.614954 2 C s 116 -2.402980 4 C dyy
118 -2.393003 4 C dzz 14 2.377951 1 C s
113 -2.367142 4 C dxx 96 2.245656 4 C s
Vector 182 Occ=0.000000D+00 E= 3.497189D+01
MO Center= -1.2D+00, -3.9D-01, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.284391 1 C s 6 5.379681 1 C s
39 4.185455 2 C s 2 -4.053174 1 C s
105 -3.263643 4 C s 18 -2.478937 1 C dxx
24 -2.485845 1 C dxx 21 -2.446194 1 C dyy
23 -2.457838 1 C dzz 27 -2.401978 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535495D+01
MO Center= -2.4D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.022646 2 C s 10 -5.723312 1 C s
105 -4.795983 4 C s 35 3.875019 2 C s
31 -3.746999 2 C s 43 -3.478193 2 C s
58 -2.894988 2 C dzz 53 -2.754046 2 C dxx
56 -2.761032 2 C dyy 109 2.658071 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214177D+02
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764385 3 Cl s
59 -1.555374 3 Cl s 64 1.154615 3 Cl s
63 1.091336 3 Cl s 62 0.778534 3 Cl s
84 -0.619378 3 Cl dxx 87 -0.619899 3 Cl dyy
89 -0.619839 3 Cl dzz 90 -0.456094 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.970 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.985 0.964 0.990 0.950 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.905 0.984 0.994 0.989 0.972 0.984 0.839 0.787 0.983 0.896
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 35 36 37 38 39 40
overlap 0.875 0.904 0.918 0.698 0.553 0.680 0.863 0.604 0.947 0.734
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.690 0.932 0.897 0.844 0.993 0.974 0.988 0.990 0.973 0.926
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.933 0.992 0.960 0.962 0.995 0.993 0.982 0.992 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 70
overlap 0.988 0.945 0.934 0.926 0.986 0.851 0.849 0.832 0.802 0.694
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.714 0.980 0.977 0.769 0.769 0.971 0.984 0.997 0.996 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 0.989 0.993 0.986 0.977 0.961 0.993 0.967 0.961 0.990 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 0.993 0.997 0.993 0.987 0.991 0.990 0.996 0.992 0.968 0.967
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 0.998 0.997 0.993 0.998 0.872 0.882 0.946 0.945 0.944
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.935 0.966 0.984 0.992 0.993 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.985 0.983 0.977 0.840 0.826 0.975
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.964 0.995 0.993 0.975 0.958 0.959 0.963 0.877 0.885 0.891
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.827 0.916 0.965 0.925 0.941 0.925 0.856 0.884 0.981 0.978
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.975 0.996 0.994 0.984 0.733 0.984 0.706 0.967 0.991 0.943
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.923 0.993 0.975 0.973 0.844 0.846 0.967 0.978 0.976 0.710
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.711 0.933 0.961 0.957 0.930 0.929 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02216734 y = 0.06337244 z = 0.22050155
moments of inertia (a.u.)
------------------
376.185128618228 -38.323982449280 -87.352599563235
-38.323982449280 307.392702468322 -112.476246032930
-87.352599563235 -112.476246032930 464.056322090375
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.297733 0.939604 1.911456 -3.148792
1 0 1 0 -0.610466 2.460055 -0.072606 -2.997916
1 0 0 1 -0.546448 -2.681485 -2.928628 5.063665
2 2 0 0 -23.795778 -74.272200 -72.530942 123.007364
2 1 1 0 -0.581474 -7.388018 -9.684324 16.490867
2 1 0 1 -0.426007 -23.756146 -23.575570 46.905710
2 0 2 0 -24.790239 -92.362527 -82.008931 149.581219
2 0 1 1 -0.952278 -29.234602 -26.935089 55.217412
2 0 0 2 -24.624083 -45.641356 -43.492084 64.509357
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.943392 -0.575542 -1.032010 -0.001033 0.000410 0.000242
2 C -0.081291 -0.557013 -0.960669 0.000062 0.000266 0.000660
3 Cl 0.931394 1.818595 1.424473 -0.000060 -0.000557 -0.000421
4 C 1.054009 -2.988707 -0.279742 0.001062 0.000104 -0.001104
5 H 0.054835 -4.221866 1.003903 -0.000255 0.000322 0.000050
6 H 3.015730 -3.369298 -0.673140 -0.000407 -0.000281 0.000421
7 H -3.678025 1.275936 -1.538571 0.000258 -0.000088 -0.000199
8 H -3.695056 -1.109319 0.808366 0.000031 0.000010 -0.000270
9 H -3.574616 -1.959604 -2.424106 0.000207 -0.000424 0.000411
10 H 0.718679 0.197701 -2.694303 0.000136 0.000237 0.000211
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.84 |
----------------------------------------
| WALL | 0.06 | 35.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -578.04841418 -1.1D-04 0.00068 0.00021 0.02296 0.08221 4079.9
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 1.51506 0.00054
2 Stretch 1 7 1.08762 -0.00012
3 Stretch 1 8 1.08924 -0.00026
4 Stretch 1 9 1.09118 -0.00005
5 Stretch 2 3 1.86026 -0.00068
6 Stretch 2 4 1.46513 -0.00012
7 Stretch 2 10 1.08643 -0.00004
8 Stretch 4 5 1.08019 -0.00004
9 Stretch 4 6 1.07775 -0.00042
10 Bend 1 2 3 108.01443 0.00011
11 Bend 1 2 4 114.22725 -0.00013
12 Bend 1 2 10 111.76850 0.00011
13 Bend 2 1 7 110.95451 -0.00011
14 Bend 2 1 8 110.14832 0.00009
15 Bend 2 1 9 109.09777 -0.00017
16 Bend 2 4 5 118.98134 -0.00046
17 Bend 2 4 6 120.76922 0.00047
18 Bend 3 2 4 107.97068 0.00000
19 Bend 3 2 10 102.25482 -0.00007
20 Bend 4 2 10 111.76247 -0.00000
21 Bend 5 4 6 118.68893 -0.00002
22 Bend 7 1 8 108.87117 0.00008
23 Bend 7 1 9 109.19840 0.00017
24 Bend 8 1 9 108.52775 -0.00006
25 Torsion 1 2 4 5 -32.01650 -0.00003
26 Torsion 1 2 4 6 162.41333 0.00005
27 Torsion 3 2 1 7 59.61757 0.00011
28 Torsion 3 2 1 8 -61.00838 0.00003
29 Torsion 3 2 1 9 179.96423 0.00015
30 Torsion 3 2 4 5 88.14729 0.00003
31 Torsion 3 2 4 6 -77.42288 0.00010
32 Torsion 4 2 1 7 179.75690 0.00011
33 Torsion 4 2 1 8 59.13095 0.00002
34 Torsion 4 2 1 9 -59.89644 0.00015
35 Torsion 5 4 2 10 -160.15211 -0.00006
36 Torsion 6 4 2 10 34.27772 0.00001
37 Torsion 7 1 2 10 -52.11057 0.00009
38 Torsion 8 1 2 10 -172.73652 -0.00000
39 Torsion 9 1 2 10 68.23610 0.00012
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4078.6
Time prior to 1st pass: 4078.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0483975212 -7.34D+02 6.18D-05 4.16D-05 4101.0
4.76D-05 2.87D-05
d= 0,ls=0.0,diis 2 -578.0484265220 -2.90D-05 1.77D-05 1.39D-06 4123.4
1.64D-05 2.03D-06
d= 0,ls=0.0,diis 3 -578.0484296519 -3.13D-06 8.40D-06 1.39D-07 4145.8
7.24D-06 4.40D-07
d= 0,ls=0.0,diis 4 -578.0484303301 -6.78D-07 4.57D-06 7.18D-08 4168.1
4.28D-06 9.17D-08
Total DFT energy = -578.048430330074
One electron energy = -1102.747003329638
Coulomb energy = 415.221325965459
Exchange-Corr. energy = -46.664746566078
Nuclear repulsion energy = 156.141993600183
Numeric. integr. density = 40.999992088182
Total iterative time = 89.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026534D+02
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061559D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453162 2 C s
39 0.072694 2 C s 43 -0.026748 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056950D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453597 4 C s
105 0.048917 4 C s 101 0.031522 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054756D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453581 1 C s
10 0.052901 1 C s 6 0.030853 1 C s
Vector 5 Occ=1.000000D+00 E=-9.795089D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498406 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
64 0.025003 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521300D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.931466 3 Cl py 67 0.775764 3 Cl pz
65 0.253282 3 Cl px 69 0.252527 3 Cl py
70 0.210315 3 Cl pz 68 0.068671 3 Cl px
72 0.034392 3 Cl py 73 0.028920 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513824D+00
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.747778 3 Cl py 65 0.738489 3 Cl px
67 0.656269 3 Cl pz 69 -0.202617 3 Cl py
68 0.200103 3 Cl px 70 0.177824 3 Cl pz
71 0.026688 3 Cl px 72 -0.026781 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513437D+00
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962068 3 Cl px 67 -0.708399 3 Cl pz
66 0.328400 3 Cl py 68 0.260678 3 Cl px
70 -0.191941 3 Cl pz 69 0.088984 3 Cl py
71 0.034672 3 Cl px 73 -0.025558 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.653145D-01
MO Center= 8.2D-02, 6.4D-02, 3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.424295 3 Cl s 35 0.311930 2 C s
62 -0.247961 3 Cl s 101 0.168956 4 C s
6 0.149064 1 C s 64 0.137051 3 Cl s
61 -0.128987 3 Cl s 31 -0.109089 2 C s
105 0.091116 4 C s 80 0.089270 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581430D-01
MO Center= -4.3D-03, 5.7D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.499708 3 Cl s 62 -0.291271 3 Cl s
6 -0.215490 1 C s 101 -0.206153 4 C s
64 0.195020 3 Cl s 35 -0.165792 2 C s
61 -0.151819 3 Cl s 105 -0.100690 4 C s
109 -0.096822 4 C s 43 0.089322 2 C s
Vector 11 Occ=1.000000D+00 E=-7.964747D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340948 4 C s 6 0.334595 1 C s
105 -0.166686 4 C s 10 0.129605 1 C s
2 -0.118632 1 C s 97 0.118642 4 C s
36 -0.098309 2 C px 1 -0.077469 1 C s
96 0.076641 4 C s 146 0.069693 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741010D-01
MO Center= -8.0D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336595 2 C s 101 -0.207318 4 C s
6 -0.158498 1 C s 63 -0.157700 3 Cl s
176 0.116684 10 H s 105 -0.111895 4 C s
175 0.111482 10 H s 31 -0.102514 2 C s
64 -0.097555 3 Cl s 103 0.096698 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646218D-01
MO Center= 1.5D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.192719 2 C s 102 0.185422 4 C px
136 0.156526 6 H s 38 -0.147197 2 C pz
98 0.128743 4 C px 135 0.115630 6 H s
42 -0.108103 2 C pz 9 -0.098721 1 C pz
34 -0.096426 2 C pz 146 0.096673 7 H s
Vector 14 Occ=1.000000D+00 E=-5.234597D-01
MO Center= -6.5D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177790 1 C py 166 -0.154692 9 H s
37 0.153540 2 C py 64 -0.151048 3 Cl s
76 -0.138547 3 Cl pz 75 -0.124435 3 Cl py
4 0.121524 1 C py 74 -0.116886 3 Cl px
165 -0.116051 9 H s 9 0.112293 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.110508D-01
MO Center= -2.5D-01, -9.3D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187391 4 C py 126 -0.164992 5 H s
36 0.141899 2 C px 156 0.135746 8 H s
99 0.126929 4 C py 7 -0.122220 1 C px
75 -0.122309 3 Cl py 125 -0.122646 5 H s
9 0.110437 1 C pz 38 0.109180 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568680D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181567 2 C px 7 0.169104 1 C px
75 0.153052 3 Cl py 40 -0.141437 2 C px
102 0.125921 4 C px 9 0.122489 1 C pz
104 -0.121485 4 C pz 76 0.118744 3 Cl pz
136 0.118401 6 H s 32 -0.116703 2 C px
Vector 17 Occ=1.000000D+00 E=-4.472919D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174457 1 C py 43 -0.159027 2 C s
76 0.158439 3 Cl pz 156 -0.155408 8 H s
146 0.147873 7 H s 12 0.143833 1 C py
37 -0.140740 2 C py 9 -0.127999 1 C pz
103 0.123511 4 C py 4 0.121471 1 C py
Vector 18 Occ=1.000000D+00 E=-4.363842D-01
MO Center= -5.6D-01, -2.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213784 3 Cl py 166 -0.148213 9 H s
9 0.140218 1 C pz 66 -0.137056 3 Cl py
102 -0.132913 4 C px 8 0.128075 1 C py
38 -0.121167 2 C pz 76 0.113931 3 Cl pz
13 0.112745 1 C pz 42 -0.112883 2 C pz
Vector 19 Occ=1.000000D+00 E=-3.655232D-01
MO Center= 3.9D-01, 6.7D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.311439 3 Cl px 76 0.309170 3 Cl pz
75 -0.283768 3 Cl py 77 0.210614 3 Cl px
78 -0.205920 3 Cl py 79 0.202089 3 Cl pz
65 -0.191559 3 Cl px 67 -0.190793 3 Cl pz
66 0.174439 3 Cl py 71 0.145472 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.583293D-01
MO Center= 3.6D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.419948 3 Cl px 76 -0.293646 3 Cl pz
77 0.290127 3 Cl px 65 -0.258143 3 Cl px
79 -0.207147 3 Cl pz 71 0.196858 3 Cl px
67 0.179824 3 Cl pz 75 0.143126 3 Cl py
73 -0.136961 3 Cl pz 176 -0.133246 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863189D-01
MO Center= 4.9D-01, -1.1D+00, -4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.335084 4 C pz 104 0.305190 4 C pz
75 0.273087 3 Cl py 43 0.249005 2 C s
107 0.202543 4 C py 80 -0.200878 3 Cl s
100 0.199459 4 C pz 78 0.193457 3 Cl py
103 0.183977 4 C py 66 -0.161903 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.154233D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.062775 1 C s 109 3.110497 4 C s
43 -1.957686 2 C s 178 -1.615205 10 H s
168 -1.552059 9 H s 128 -1.184029 5 H s
138 -1.112670 6 H s 44 0.996133 2 C px
148 -0.853704 7 H s 46 -0.836290 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.334143D-02
MO Center= -4.6D-01, -1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199323 2 C s 14 -4.338233 1 C s
178 -3.269532 10 H s 128 2.185392 5 H s
158 1.445391 8 H s 109 -1.335264 4 C s
138 -1.062991 6 H s 110 0.805034 4 C px
168 0.794782 9 H s 80 -0.771978 3 Cl s
Vector 24 Occ=0.000000D+00 E= 1.561123D-02
MO Center= 1.5D-01, -1.3D+00, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.178547 1 C s 138 2.992023 6 H s
109 -2.939382 4 C s 148 -1.989162 7 H s
128 1.453737 5 H s 110 -1.047084 4 C px
178 -0.863253 10 H s 168 -0.780952 9 H s
158 -0.752781 8 H s 43 -0.728300 2 C s
Vector 25 Occ=0.000000D+00 E= 3.117056D-02
MO Center= -2.1D+00, -9.2D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.596831 9 H s 43 2.519230 2 C s
158 -2.406770 8 H s 148 -2.259189 7 H s
14 -1.379304 1 C s 16 1.213379 1 C py
17 1.126305 1 C pz 80 -0.824551 3 Cl s
15 -0.495731 1 C px 44 -0.496242 2 C px
Vector 26 Occ=0.000000D+00 E= 3.903150D-02
MO Center= -3.8D-02, -8.4D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.389225 2 C s 138 4.692300 6 H s
14 -4.608961 1 C s 128 -3.980932 5 H s
178 -3.829620 10 H s 109 -3.329697 4 C s
110 -2.200334 4 C px 148 2.066068 7 H s
112 1.594368 4 C pz 80 -1.523330 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.810498D-02
MO Center= -7.4D-01, -1.9D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.443283 2 C s 128 4.122597 5 H s
158 -3.729987 8 H s 109 -3.693755 4 C s
138 -3.501634 6 H s 80 -3.279104 3 Cl s
148 3.251369 7 H s 110 2.800384 4 C px
46 2.678056 2 C pz 16 -1.814976 1 C py
Vector 28 Occ=0.000000D+00 E= 4.872383D-02
MO Center= 2.8D-02, 6.3D-01, 7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.787884 4 C s 43 6.325838 2 C s
80 3.602104 3 Cl s 14 -3.250436 1 C s
148 3.088739 7 H s 158 -2.792957 8 H s
45 -2.549411 2 C py 128 1.646833 5 H s
46 -1.517711 2 C pz 110 1.482721 4 C px
Vector 29 Occ=0.000000D+00 E= 7.423745D-02
MO Center= 2.8D-01, -3.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.696069 2 C s 109 -9.848069 4 C s
14 -8.349500 1 C s 168 -3.819806 9 H s
178 3.821447 10 H s 46 3.290707 2 C pz
15 -3.223721 1 C px 45 -2.957808 2 C py
111 -2.636745 4 C py 44 -2.451157 2 C px
Vector 30 Occ=0.000000D+00 E= 8.686227D-02
MO Center= -5.5D-01, -3.7D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.441050 4 C s 43 -4.691416 2 C s
45 4.656814 2 C py 158 -2.735371 8 H s
111 2.719142 4 C py 80 -2.479859 3 Cl s
16 -2.285714 1 C py 14 1.659280 1 C s
128 1.331251 5 H s 148 1.168729 7 H s
Vector 31 Occ=0.000000D+00 E= 8.996062D-02
MO Center= -6.0D-01, -5.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.296321 2 C s 14 -11.821593 1 C s
109 -6.166700 4 C s 44 -5.114405 2 C px
15 -4.654021 1 C px 178 2.381418 10 H s
80 -2.114698 3 Cl s 110 2.006478 4 C px
148 -1.855524 7 H s 46 1.767956 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052855D-01
MO Center= -1.2D-01, 1.7D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.786397 2 C s 109 -11.597668 4 C s
14 -5.891237 1 C s 45 -4.861345 2 C py
111 -4.020109 4 C py 168 3.277416 9 H s
15 -2.467392 1 C px 17 2.415432 1 C pz
138 -2.354120 6 H s 110 2.220686 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107012D-01
MO Center= 1.4D-01, -3.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.956784 2 C s 14 -3.629392 1 C s
128 -3.424183 5 H s 158 2.610084 8 H s
44 -2.551587 2 C px 111 -2.190350 4 C py
80 -2.113807 3 Cl s 45 2.082323 2 C py
109 1.505434 4 C s 16 -1.268517 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256363D-01
MO Center= -3.8D-01, -6.4D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.134465 4 C s 14 -12.352958 1 C s
43 -11.767207 2 C s 44 -8.329444 2 C px
46 -7.759315 2 C pz 45 6.760125 2 C py
80 5.410287 3 Cl s 111 5.122011 4 C py
158 -4.908917 8 H s 15 -4.784527 1 C px
Vector 35 Occ=0.000000D+00 E= 1.291271D-01
MO Center= 7.5D-01, -2.7D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.663334 1 C s 44 8.959008 2 C px
109 -7.871641 4 C s 43 4.208911 2 C s
111 -3.872020 4 C py 112 3.164830 4 C pz
128 -2.999880 5 H s 15 2.802691 1 C px
178 -2.373807 10 H s 80 -2.316440 3 Cl s
Vector 36 Occ=0.000000D+00 E= 1.296011D-01
MO Center= -4.2D-01, -2.6D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.672562 1 C s 43 -11.551353 2 C s
44 6.229403 2 C px 80 4.034823 3 Cl s
15 3.894052 1 C px 111 -3.470994 4 C py
46 -3.372020 2 C pz 128 -3.288726 5 H s
45 -2.093509 2 C py 112 1.897926 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.323551D-01
MO Center= 1.3D-01, -2.1D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.292211 2 C s 80 -10.576476 3 Cl s
14 -7.681516 1 C s 46 5.801190 2 C pz
45 4.440164 2 C py 109 -4.197640 4 C s
15 -3.728694 1 C px 83 3.293972 3 Cl pz
17 -2.572452 1 C pz 112 -2.205926 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.364873D-01
MO Center= -4.1D-01, -9.0D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.732526 2 C px 109 -4.268912 4 C s
168 3.892877 9 H s 111 -3.483084 4 C py
128 -3.413896 5 H s 15 3.164754 1 C px
43 -2.211663 2 C s 105 2.079750 4 C s
158 1.843681 8 H s 110 -1.763073 4 C px
Vector 39 Occ=0.000000D+00 E= 1.490029D-01
MO Center= -2.7D-01, -6.4D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.968663 2 C s 14 -10.294725 1 C s
110 5.317222 4 C px 138 -5.051860 6 H s
178 -4.482068 10 H s 148 3.994810 7 H s
158 2.909408 8 H s 128 2.657247 5 H s
109 -2.587672 4 C s 16 -2.285514 1 C py
Vector 40 Occ=0.000000D+00 E= 1.507930D-01
MO Center= -2.5D-01, -5.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.484537 1 C s 109 -6.243892 4 C s
148 5.231561 7 H s 138 -5.001175 6 H s
110 4.762250 4 C px 16 -4.607267 1 C py
46 4.512097 2 C pz 178 4.463258 10 H s
111 -4.099380 4 C py 15 3.249205 1 C px
Vector 41 Occ=0.000000D+00 E= 1.620169D-01
MO Center= 5.5D-01, -8.8D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.460265 4 C s 14 -13.198878 1 C s
44 -7.606744 2 C px 46 5.301304 2 C pz
178 5.223699 10 H s 138 -4.601646 6 H s
15 -3.729451 1 C px 43 -3.735303 2 C s
111 3.201204 4 C py 112 -3.185936 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.692564D-01
MO Center= -5.2D-01, -1.0D+00, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.871178 2 C s 14 -24.415794 1 C s
138 8.111095 6 H s 128 -7.658150 5 H s
110 -6.869582 4 C px 109 -6.497269 4 C s
15 -5.168601 1 C px 112 4.875054 4 C pz
178 -4.583073 10 H s 46 -2.776912 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.839199D-01
MO Center= -1.0D+00, -6.9D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.803523 4 C s 43 -7.652306 2 C s
168 6.596676 9 H s 80 -5.723311 3 Cl s
148 -5.241986 7 H s 45 4.848823 2 C py
16 4.698291 1 C py 110 -3.869287 4 C px
111 3.022149 4 C py 105 -2.782503 4 C s
Vector 44 Occ=0.000000D+00 E= 1.847441D-01
MO Center= -8.2D-01, -8.7D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.467536 2 C s 109 -27.661835 4 C s
14 -19.003958 1 C s 80 -8.357686 3 Cl s
110 7.793635 4 C px 44 -7.319595 2 C px
46 7.008201 2 C pz 158 -6.228021 8 H s
128 5.204700 5 H s 45 -5.137975 2 C py
Vector 45 Occ=0.000000D+00 E= 2.167535D-01
MO Center= -8.5D-01, -3.8D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.336928 4 C s 43 -6.233544 2 C s
45 6.079559 2 C py 178 -4.168573 10 H s
46 -3.512273 2 C pz 111 3.183584 4 C py
147 -2.549504 7 H s 14 2.159182 1 C s
177 -2.169490 10 H s 158 -2.157174 8 H s
Vector 46 Occ=0.000000D+00 E= 2.298783D-01
MO Center= -8.3D-01, -8.5D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.660495 2 C s 14 -15.483518 1 C s
44 -7.618991 2 C px 80 -4.758873 3 Cl s
109 -3.997661 4 C s 15 -3.857164 1 C px
110 3.309953 4 C px 127 2.966998 5 H s
167 2.430456 9 H s 128 2.410224 5 H s
Vector 47 Occ=0.000000D+00 E= 2.390265D-01
MO Center= -5.9D-01, -9.7D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.732115 4 C s 80 -13.788675 3 Cl s
43 -12.129959 2 C s 45 8.642476 2 C py
14 5.356975 1 C s 110 -5.030108 4 C px
111 3.868756 4 C py 16 3.292011 1 C py
64 3.047070 3 Cl s 168 2.990439 9 H s
Vector 48 Occ=0.000000D+00 E= 2.492036D-01
MO Center= 1.4D-01, -4.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.391758 2 C s 80 -17.943038 3 Cl s
14 -9.072145 1 C s 46 7.720467 2 C pz
82 4.005616 3 Cl py 110 3.954785 4 C px
137 -3.710504 6 H s 138 -3.699042 6 H s
83 3.119696 3 Cl pz 109 -2.974017 4 C s
Vector 49 Occ=0.000000D+00 E= 2.830832D-01
MO Center= 2.9D-01, -8.2D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.851221 2 C s 109 -10.024239 4 C s
14 -8.071591 1 C s 44 4.941638 2 C px
110 -4.828480 4 C px 177 -4.034142 10 H s
112 3.957372 4 C pz 111 -3.651284 4 C py
138 3.625891 6 H s 128 -3.524854 5 H s
Vector 50 Occ=0.000000D+00 E= 2.995247D-01
MO Center= -7.6D-01, -2.2D-01, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -22.431339 2 C s 14 21.836991 1 C s
10 9.388400 1 C s 109 8.952768 4 C s
39 -8.655573 2 C s 178 5.007795 10 H s
147 -3.976975 7 H s 148 -3.810270 7 H s
157 -3.654837 8 H s 105 3.586049 4 C s
Vector 51 Occ=0.000000D+00 E= 3.027666D-01
MO Center= -4.8D-02, -7.5D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.856669 1 C s 109 -8.334830 4 C s
110 6.600469 4 C px 46 4.699160 2 C pz
15 4.656005 1 C px 138 -4.608561 6 H s
43 -3.972999 2 C s 45 -3.848781 2 C py
105 3.180743 4 C s 137 -3.066668 6 H s
Vector 52 Occ=0.000000D+00 E= 3.391582D-01
MO Center= -7.2D-01, -4.2D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.932226 2 C s 109 -24.277671 4 C s
80 -18.807826 3 Cl s 46 7.901451 2 C pz
157 -5.898514 8 H s 14 5.816614 1 C s
177 -5.479945 10 H s 111 -5.236143 4 C py
110 4.223869 4 C px 167 -3.921768 9 H s
Vector 53 Occ=0.000000D+00 E= 4.157949D-01
MO Center= -5.2D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.590961 4 C s 10 -5.244996 1 C s
14 -3.005953 1 C s 101 -2.649479 4 C s
167 2.444054 9 H s 44 -1.969192 2 C px
6 1.868366 1 C s 16 1.697873 1 C py
168 1.635177 9 H s 107 1.543882 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215479D-01
MO Center= 1.1D-01, 3.6D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.061051 2 C s 14 -6.485992 1 C s
109 -6.411099 4 C s 10 -5.341783 1 C s
80 -4.773361 3 Cl s 105 -4.717730 4 C s
39 -2.735920 2 C s 46 2.545468 2 C pz
45 -2.288660 2 C py 44 -2.182125 2 C px
Vector 55 Occ=0.000000D+00 E= 4.409818D-01
MO Center= -5.0D-01, 2.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.238755 2 C s 109 -6.966100 4 C s
46 5.019347 2 C pz 10 -4.187564 1 C s
105 -3.858215 4 C s 178 3.662135 10 H s
39 3.453717 2 C s 110 3.364346 4 C px
44 -3.201289 2 C px 45 -2.987672 2 C py
Vector 56 Occ=0.000000D+00 E= 4.480429D-01
MO Center= -3.4D-01, -7.9D-01, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.992046 2 C s 10 4.992869 1 C s
80 -4.280400 3 Cl s 128 4.251810 5 H s
110 4.017445 4 C px 138 -3.623715 6 H s
147 -3.057653 7 H s 112 -2.728294 4 C pz
137 -2.297621 6 H s 127 2.193683 5 H s
Vector 57 Occ=0.000000D+00 E= 4.545043D-01
MO Center= 3.4D-01, -2.9D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.975107 4 C s 43 -8.331696 2 C s
105 -4.656687 4 C s 39 3.939550 2 C s
64 -3.224799 3 Cl s 45 3.039432 2 C py
14 2.498392 1 C s 80 -2.254462 3 Cl s
148 -2.091649 7 H s 111 2.077521 4 C py
Vector 58 Occ=0.000000D+00 E= 4.777413D-01
MO Center= -1.3D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.330572 4 C s 39 -6.090708 2 C s
10 5.559875 1 C s 43 -3.483398 2 C s
14 -2.811823 1 C s 64 2.812882 3 Cl s
109 -2.709317 4 C s 46 2.211670 2 C pz
17 -2.182940 1 C pz 128 1.990450 5 H s
Vector 59 Occ=0.000000D+00 E= 4.915837D-01
MO Center= 1.3D-03, 1.9D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.009460 4 C s 10 6.726768 1 C s
43 -4.179510 2 C s 14 -3.172088 1 C s
80 3.137712 3 Cl s 39 -3.065363 2 C s
44 -2.034383 2 C px 6 -1.932031 1 C s
137 -1.677222 6 H s 16 -1.602590 1 C py
Vector 60 Occ=0.000000D+00 E= 4.959188D-01
MO Center= 3.1D-01, 8.1D-01, 5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.444476 2 C s 14 3.080701 1 C s
10 -2.822204 1 C s 44 2.172013 2 C px
43 -2.071352 2 C s 77 -1.909215 3 Cl px
15 1.626011 1 C px 138 -1.594950 6 H s
158 1.263862 8 H s 148 1.189935 7 H s
Vector 61 Occ=0.000000D+00 E= 5.070883D-01
MO Center= -2.2D-01, 7.8D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.168383 2 C s 14 -11.050491 1 C s
39 -8.748985 2 C s 10 8.327951 1 C s
109 -7.670360 4 C s 46 7.373427 2 C pz
80 -5.825321 3 Cl s 44 -4.478954 2 C px
178 4.010076 10 H s 45 -2.673160 2 C py
Vector 62 Occ=0.000000D+00 E= 5.202647D-01
MO Center= 2.0D-03, -3.3D-01, -4.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.820070 2 C s 14 -11.814123 1 C s
80 -5.782005 3 Cl s 105 -4.174570 4 C s
44 -2.501936 2 C px 15 -2.428053 1 C px
109 2.358075 4 C s 177 -2.177283 10 H s
178 -2.012000 10 H s 64 1.777434 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.278421D-01
MO Center= 2.8D-01, -4.5D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.180733 2 C s 43 -7.530857 2 C s
109 5.991721 4 C s 14 -4.512940 1 C s
105 -3.669443 4 C s 45 2.799829 2 C py
44 -2.737981 2 C px 111 2.670725 4 C py
35 -2.438660 2 C s 46 -2.426765 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.471206D-01
MO Center= 1.1D-02, -9.1D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.022891 4 C s 109 -4.095357 4 C s
138 2.891421 6 H s 43 2.469583 2 C s
110 -1.955836 4 C px 101 -1.873304 4 C s
168 1.805740 9 H s 46 -1.791207 2 C pz
16 1.770928 1 C py 112 1.662837 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.541087D-01
MO Center= -2.5D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.244041 2 C s 10 -7.330720 1 C s
14 3.339801 1 C s 177 -3.310944 10 H s
35 -3.068221 2 C s 43 2.633979 2 C s
80 -2.338280 3 Cl s 6 2.115509 1 C s
158 -2.091353 8 H s 53 -1.862507 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.693531D-01
MO Center= -2.8D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.656644 4 C s 80 6.412227 3 Cl s
14 -5.644315 1 C s 10 -5.481382 1 C s
64 -3.150822 3 Cl s 127 3.129464 5 H s
167 2.329005 9 H s 46 -2.238405 2 C pz
137 2.208323 6 H s 15 -1.928679 1 C px
Vector 67 Occ=0.000000D+00 E= 5.758546D-01
MO Center= -6.6D-01, -8.2D-01, -6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.557983 2 C s 39 -7.506921 2 C s
14 -6.584690 1 C s 80 -3.536323 3 Cl s
109 -3.482531 4 C s 105 3.004711 4 C s
167 2.726934 9 H s 110 2.325310 4 C px
10 -2.166274 1 C s 12 1.939629 1 C py
Vector 68 Occ=0.000000D+00 E= 5.851801D-01
MO Center= -3.1D-01, -7.7D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.229162 1 C s 105 -3.701433 4 C s
43 3.390166 2 C s 147 -2.345846 7 H s
128 -2.316682 5 H s 137 2.320786 6 H s
6 -2.166221 1 C s 168 2.155624 9 H s
112 1.800835 4 C pz 44 1.763804 2 C px
Vector 69 Occ=0.000000D+00 E= 5.954129D-01
MO Center= -7.5D-01, -1.9D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.710062 2 C s 14 -5.878498 1 C s
105 -3.890995 4 C s 10 -3.049055 1 C s
147 3.004507 7 H s 148 -2.575753 7 H s
12 -2.503363 1 C py 15 -2.076835 1 C px
44 -2.041132 2 C px 177 -1.918744 10 H s
Vector 70 Occ=0.000000D+00 E= 6.108048D-01
MO Center= -8.4D-01, -4.8D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.210095 2 C s 14 6.094398 1 C s
80 -5.954634 3 Cl s 44 3.818950 2 C px
11 -2.934179 1 C px 157 -2.903618 8 H s
15 2.749231 1 C px 158 2.677676 8 H s
13 2.615129 1 C pz 35 -2.452156 2 C s
Vector 71 Occ=0.000000D+00 E= 6.152157D-01
MO Center= -6.0D-01, -2.8D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -4.649544 4 C s 39 4.356119 2 C s
157 -2.076330 8 H s 109 -1.924581 4 C s
41 -1.779394 2 C py 127 1.709584 5 H s
12 -1.675607 1 C py 11 -1.465077 1 C px
147 1.460635 7 H s 110 1.273689 4 C px
Vector 72 Occ=0.000000D+00 E= 6.181029D-01
MO Center= -3.6D-01, -3.4D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.676995 2 C s 109 -9.052211 4 C s
64 -3.792547 3 Cl s 39 3.367644 2 C s
10 -3.111808 1 C s 110 2.924121 4 C px
167 -2.621279 9 H s 14 -2.548339 1 C s
46 2.051016 2 C pz 137 -1.880520 6 H s
Vector 73 Occ=0.000000D+00 E= 6.357103D-01
MO Center= 3.0D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.310396 2 C s 14 -16.002869 1 C s
39 12.720268 2 C s 109 -10.346374 4 C s
10 -7.279741 1 C s 177 -6.014125 10 H s
64 -5.224813 3 Cl s 105 -4.248761 4 C s
15 -2.787962 1 C px 35 -2.663786 2 C s
Vector 74 Occ=0.000000D+00 E= 6.620380D-01
MO Center= 3.1D-01, -9.3D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.665013 2 C s 109 -9.175615 4 C s
10 6.024626 1 C s 110 4.881258 4 C px
46 4.577081 2 C pz 137 -4.025700 6 H s
80 -3.911734 3 Cl s 44 -3.572994 2 C px
106 3.471143 4 C px 64 -3.413858 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.707554D-01
MO Center= -4.8D-01, -4.3D-01, -1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.592789 4 C s 43 -8.833064 2 C s
10 -8.169773 1 C s 14 -8.090265 1 C s
64 7.278393 3 Cl s 157 4.182237 8 H s
167 3.280553 9 H s 177 2.884060 10 H s
45 2.790978 2 C py 147 2.614692 7 H s
Vector 76 Occ=0.000000D+00 E= 6.959385D-01
MO Center= 5.2D-02, -5.1D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.407918 4 C s 80 9.605131 3 Cl s
39 -9.281889 2 C s 109 -9.153189 4 C s
45 -4.825879 2 C py 10 -4.696321 1 C s
107 4.618990 4 C py 41 4.497253 2 C py
43 -3.749790 2 C s 64 -3.133812 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.332011D-01
MO Center= -3.0D-01, -2.1D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.865196 2 C s 109 -12.810474 4 C s
80 -10.436484 3 Cl s 39 -9.796134 2 C s
14 4.975307 1 C s 105 4.999727 4 C s
46 4.679225 2 C pz 64 4.096602 3 Cl s
35 3.571271 2 C s 157 -3.490129 8 H s
Vector 78 Occ=0.000000D+00 E= 7.411779D-01
MO Center= -5.5D-01, -5.5D-01, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.176924 2 C s 39 -15.526709 2 C s
14 -11.449209 1 C s 10 10.954495 1 C s
109 -7.419673 4 C s 40 4.512300 2 C px
35 4.107454 2 C s 11 3.337747 1 C px
105 2.960043 4 C s 15 -2.564538 1 C px
Vector 79 Occ=0.000000D+00 E= 7.937371D-01
MO Center= -1.3D-01, -3.0D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.912460 2 C s 43 -10.842226 2 C s
14 8.484225 1 C s 10 -4.663183 1 C s
105 -3.947101 4 C s 35 -3.047998 2 C s
80 2.356922 3 Cl s 11 -1.999074 1 C px
64 -1.908173 3 Cl s 109 1.880039 4 C s
Vector 80 Occ=0.000000D+00 E= 8.122436D-01
MO Center= -3.4D-01, -6.6D-01, -5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.760339 1 C s 39 3.634849 2 C s
43 -2.894954 2 C s 106 -2.408942 4 C px
109 2.381637 4 C s 105 -2.110310 4 C s
12 2.035308 1 C py 136 1.882867 6 H s
10 -1.754895 1 C s 147 -1.611213 7 H s
Vector 81 Occ=0.000000D+00 E= 8.545731D-01
MO Center= -3.9D-01, -3.5D-01, 2.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.609432 1 C s 14 -4.619353 1 C s
39 -4.480012 2 C s 43 4.125990 2 C s
105 -3.053786 4 C s 64 2.378513 3 Cl s
6 -1.741118 1 C s 11 1.402358 1 C px
101 1.281493 4 C s 110 -1.278185 4 C px
Vector 82 Occ=0.000000D+00 E= 8.708120D-01
MO Center= 1.4D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.516002 3 Cl s 43 7.302545 2 C s
39 -5.751552 2 C s 80 -4.740991 3 Cl s
63 -2.807949 3 Cl s 105 -2.282213 4 C s
90 -1.743477 3 Cl dxx 10 1.681216 1 C s
93 -1.508610 3 Cl dyy 35 1.471617 2 C s
Vector 83 Occ=0.000000D+00 E= 9.099532D-01
MO Center= -4.5D-01, -7.2D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.085881 2 C s 40 -1.600095 2 C px
106 1.567448 4 C px 136 -1.435408 6 H s
44 1.384717 2 C px 80 -1.374863 3 Cl s
41 1.210317 2 C py 109 -1.179734 4 C s
110 -1.154112 4 C px 128 -1.064935 5 H s
Vector 84 Occ=0.000000D+00 E= 9.597492D-01
MO Center= -3.1D-01, -1.1D+00, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.619599 2 C s 106 2.411603 4 C px
10 -2.364917 1 C s 40 -1.756330 2 C px
136 -1.315723 6 H s 109 -1.180270 4 C s
44 1.032222 2 C px 14 0.945054 1 C s
110 -0.946514 4 C px 138 0.895733 6 H s
Vector 85 Occ=0.000000D+00 E= 9.726853D-01
MO Center= 2.9D-01, -1.1D+00, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.168039 2 C s 109 -6.316128 4 C s
10 -5.034767 1 C s 105 4.022908 4 C s
64 3.611984 3 Cl s 39 -3.228162 2 C s
42 -2.605353 2 C pz 80 -2.491133 3 Cl s
6 1.628513 1 C s 40 -1.616905 2 C px
Vector 86 Occ=0.000000D+00 E= 1.010795D+00
MO Center= -4.9D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.493720 2 C pz 39 4.309616 2 C s
105 -3.252741 4 C s 41 -3.233616 2 C py
40 -3.148762 2 C px 43 -2.720227 2 C s
176 2.633807 10 H s 106 2.268025 4 C px
177 2.124886 10 H s 13 -1.806168 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.045358D+00
MO Center= -4.2D-01, -7.5D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.216940 2 C s 43 -3.996520 2 C s
10 -3.242357 1 C s 105 -3.021296 4 C s
64 2.827597 3 Cl s 14 2.309403 1 C s
46 -2.303285 2 C pz 41 -1.868461 2 C py
109 1.843155 4 C s 110 -1.717766 4 C px
Vector 88 Occ=0.000000D+00 E= 1.057511D+00
MO Center= 4.0D-02, -6.0D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.884831 3 Cl s 39 -5.239332 2 C s
14 -2.858125 1 C s 35 2.004886 2 C s
63 -1.946782 3 Cl s 41 -1.516167 2 C py
177 1.485935 10 H s 58 1.477069 2 C dzz
78 -1.251025 3 Cl py 109 -1.245420 4 C s
Vector 89 Occ=0.000000D+00 E= 1.086188D+00
MO Center= -6.6D-01, -5.0D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.499043 2 C s 105 -5.292813 4 C s
39 4.944385 2 C s 12 -1.972993 1 C py
109 -1.980476 4 C s 64 -1.939429 3 Cl s
101 1.617415 4 C s 80 -1.578663 3 Cl s
107 -1.583746 4 C py 146 1.295796 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108944D+00
MO Center= -2.7D-01, -1.0D+00, -8.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.472662 1 C s 109 -2.304547 4 C s
64 2.155195 3 Cl s 41 2.083585 2 C py
43 -2.086116 2 C s 105 1.992726 4 C s
39 -1.832700 2 C s 12 -1.750691 1 C py
40 -1.728915 2 C px 146 1.418165 7 H s
Vector 91 Occ=0.000000D+00 E= 1.160206D+00
MO Center= -9.8D-01, -3.7D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.041953 1 C pz 42 -3.987630 2 C pz
10 3.204065 1 C s 39 -2.337325 2 C s
43 -2.125175 2 C s 14 1.805993 1 C s
166 1.767200 9 H s 64 1.679797 3 Cl s
41 -1.666810 2 C py 6 -1.504570 1 C s
Vector 92 Occ=0.000000D+00 E= 1.185793D+00
MO Center= -9.3D-01, -3.6D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.463243 2 C s 39 7.050871 2 C s
14 -5.065001 1 C s 10 -4.414303 1 C s
64 -3.780751 3 Cl s 105 -3.265817 4 C s
109 -2.820445 4 C s 44 -2.423922 2 C px
27 2.151453 1 C dyy 6 2.063579 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201298D+00
MO Center= -4.5D-01, -7.7D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.655719 2 C s 109 -4.746361 4 C s
41 4.372052 2 C py 101 3.096515 4 C s
105 -2.990578 4 C s 46 2.878122 2 C pz
119 2.659540 4 C dxx 45 -2.636360 2 C py
10 -2.508609 1 C s 12 -2.481060 1 C py
Vector 94 Occ=0.000000D+00 E= 1.215686D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.614086 2 C s 10 -2.783210 1 C s
64 -2.697421 3 Cl s 14 2.641266 1 C s
42 2.461888 2 C pz 35 -1.783847 2 C s
6 1.389952 1 C s 121 1.368543 4 C dxz
41 -1.324461 2 C py 29 1.213262 1 C dzz
Vector 95 Occ=0.000000D+00 E= 1.237671D+00
MO Center= -5.0D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.736143 4 C s 43 -4.429727 2 C s
101 -3.669705 4 C s 10 -2.816428 1 C s
46 -2.655938 2 C pz 119 -2.590402 4 C dxx
124 -2.506242 4 C dzz 109 1.850474 4 C s
6 1.707439 1 C s 80 1.680513 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.271375D+00
MO Center= -3.2D-01, -8.5D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.355824 2 C s 105 -10.525905 4 C s
39 9.544374 2 C s 14 -4.834864 1 C s
107 -4.082525 4 C py 10 -3.427210 1 C s
80 -2.740369 3 Cl s 101 2.699549 4 C s
106 2.344978 4 C px 124 2.350954 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282545D+00
MO Center= -6.7D-01, -6.7D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.855276 1 C s 105 -4.100933 4 C s
11 3.587384 1 C px 6 -3.347768 1 C s
29 -3.082297 1 C dzz 109 3.028504 4 C s
40 2.531465 2 C px 27 -2.380741 1 C dyy
157 -1.858162 8 H s 35 -1.607834 2 C s
Vector 98 Occ=0.000000D+00 E= 1.315623D+00
MO Center= -6.7D-03, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.339200 2 C px 10 3.654317 1 C s
43 -3.475663 2 C s 109 2.846516 4 C s
105 -2.440460 4 C s 11 2.364480 1 C px
107 -2.163129 4 C py 24 1.850923 1 C dxx
127 -1.732255 5 H s 39 1.587211 2 C s
Vector 99 Occ=0.000000D+00 E= 1.335064D+00
MO Center= -8.2D-01, -5.1D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -4.939417 4 C s 43 4.802026 2 C s
14 -3.270090 1 C s 64 2.944069 3 Cl s
80 -2.815515 3 Cl s 41 -2.651822 2 C py
39 -2.352352 2 C s 35 2.327298 2 C s
44 -2.321541 2 C px 107 -2.267951 4 C py
Vector 100 Occ=0.000000D+00 E= 1.342349D+00
MO Center= -6.7D-01, -5.6D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.218878 2 C s 39 6.842086 2 C s
109 6.429491 4 C s 105 -5.297093 4 C s
10 2.933426 1 C s 41 -2.852252 2 C py
14 2.438887 1 C s 58 -2.347334 2 C dzz
35 -2.256020 2 C s 45 2.152217 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383629D+00
MO Center= -8.4D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.765554 1 C s 40 -2.665807 2 C px
39 -2.442681 2 C s 119 2.287208 4 C dxx
136 -2.173216 6 H s 43 -2.107757 2 C s
101 1.962378 4 C s 11 1.765098 1 C px
10 -1.681122 1 C s 122 1.551660 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403144D+00
MO Center= -3.2D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.352863 1 C s 39 -3.237604 2 C s
6 3.121642 1 C s 24 2.761636 1 C dxx
40 2.357917 2 C px 43 2.083206 2 C s
27 2.065541 1 C dyy 146 -2.013079 7 H s
29 1.687167 1 C dzz 57 1.639801 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432153D+00
MO Center= -6.6D-01, -5.4D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.041522 2 C s 10 -2.912536 1 C s
146 -2.920131 7 H s 101 2.595556 4 C s
39 -2.569084 2 C s 119 2.406045 4 C dxx
14 -2.392988 1 C s 80 -2.350024 3 Cl s
27 2.298560 1 C dyy 41 2.226231 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452466D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.015265 2 C s 39 -5.917262 2 C s
109 -3.418489 4 C s 40 3.320083 2 C px
14 -3.062098 1 C s 6 2.892005 1 C s
29 2.674745 1 C dzz 56 2.675962 2 C dyy
24 2.632745 1 C dxx 35 2.488223 2 C s
Vector 105 Occ=0.000000D+00 E= 1.477244D+00
MO Center= -4.6D-01, -1.7D-01, -9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.233090 2 C s 109 -6.956076 4 C s
39 6.308851 2 C s 177 -3.686298 10 H s
14 -3.462874 1 C s 80 -2.880305 3 Cl s
10 -2.149929 1 C s 28 -1.855655 1 C dyz
40 -1.636454 2 C px 26 1.504546 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485861D+00
MO Center= 4.3D-01, -1.2D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.565026 2 C s 43 -5.757728 2 C s
10 -3.689489 1 C s 109 3.322374 4 C s
137 -2.813964 6 H s 106 2.253031 4 C px
126 2.058702 5 H s 35 -2.019547 2 C s
56 -1.925219 2 C dyy 120 -1.884308 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499186D+00
MO Center= -1.1D+00, -7.9D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.654621 4 C s 109 -4.921853 4 C s
39 -3.564221 2 C s 43 3.238215 2 C s
156 3.172442 8 H s 166 -3.181598 9 H s
28 2.769903 1 C dyz 35 2.640474 2 C s
13 -2.610597 1 C pz 101 -2.582271 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509183D+00
MO Center= -4.2D-01, -7.1D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.125920 1 C s 43 -6.138476 2 C s
6 -4.247693 1 C s 29 -4.062267 1 C dzz
109 3.693311 4 C s 14 -3.284832 1 C s
166 2.832155 9 H s 24 -2.761278 1 C dxx
27 -2.767725 1 C dyy 156 2.195812 8 H s
Vector 109 Occ=0.000000D+00 E= 1.529252D+00
MO Center= -3.8D-01, -1.0D+00, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.846902 2 C s 10 8.849428 1 C s
39 -7.148291 2 C s 6 -4.475501 1 C s
14 -3.654358 1 C s 35 3.545900 2 C s
105 3.422429 4 C s 29 -3.400119 1 C dzz
80 -3.108325 3 Cl s 58 3.036015 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.578081D+00
MO Center= -3.3D-01, -6.8D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.573009 4 C s 109 -4.895521 4 C s
14 2.751489 1 C s 26 -2.746354 1 C dxz
43 2.705193 2 C s 57 2.486853 2 C dyz
124 -2.469407 4 C dzz 122 -2.344642 4 C dyy
166 2.323756 9 H s 28 -2.098368 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.596052D+00
MO Center= -6.6D-01, -4.6D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.557035 2 C s 10 -9.792414 1 C s
43 -8.993232 2 C s 109 6.381174 4 C s
35 -4.525952 2 C s 105 -4.241648 4 C s
58 -4.099214 2 C dzz 56 -3.947461 2 C dyy
53 -3.784466 2 C dxx 157 2.669466 8 H s
Vector 112 Occ=0.000000D+00 E= 1.618616D+00
MO Center= -6.9D-01, -3.6D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.942659 2 C s 105 -5.877403 4 C s
10 5.268027 1 C s 176 -3.725680 10 H s
14 -3.358581 1 C s 55 -3.315123 2 C dxz
26 -2.846466 1 C dxz 177 -2.777970 10 H s
109 -2.476552 4 C s 80 -2.441444 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.634190D+00
MO Center= -1.1D+00, -2.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.899105 2 C s 14 9.865520 1 C s
43 -7.469747 2 C s 35 -5.594466 2 C s
105 -5.546199 4 C s 58 -4.604317 2 C dzz
176 3.889887 10 H s 6 3.660838 1 C s
56 -3.522174 2 C dyy 53 -3.160257 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.731540D+00
MO Center= -2.4D-01, -7.5D-01, -2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.059710 3 Cl s 136 -5.389928 6 H s
119 4.612152 4 C dxx 10 4.512690 1 C s
109 4.371786 4 C s 101 3.440224 4 C s
27 -3.174716 1 C dyy 6 -3.116237 1 C s
80 -2.938859 3 Cl s 176 2.825383 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760260D+00
MO Center= -2.0D-01, -4.9D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.192090 2 C s 14 4.809056 1 C s
80 -4.530256 3 Cl s 126 -4.233528 5 H s
6 3.785639 1 C s 54 3.604383 2 C dxy
123 -3.132234 4 C dyz 64 2.915005 3 Cl s
101 2.873954 4 C s 53 -2.822473 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830285D+00
MO Center= 2.7D-01, 3.9D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.610029 3 Cl s 39 -5.830009 2 C s
80 -5.388535 3 Cl s 90 -4.419040 3 Cl dxx
93 -4.421716 3 Cl dyy 95 -4.435405 3 Cl dzz
35 3.070272 2 C s 53 2.807539 2 C dxx
136 2.515215 6 H s 58 2.445580 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.352806D+00
MO Center= 3.7D-01, 8.2D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.072938 4 C s 74 -1.584917 3 Cl px
14 -1.561300 1 C s 71 1.424573 3 Cl px
43 -1.360816 2 C s 75 1.285633 3 Cl py
72 -1.152038 3 Cl py 77 0.934218 3 Cl px
78 -0.818959 3 Cl py 44 -0.709594 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370549D+00
MO Center= 4.4D-01, 9.3D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.565895 2 C s 39 -2.726415 2 C s
76 1.567555 3 Cl pz 73 -1.409336 3 Cl pz
80 -1.271675 3 Cl s 74 -1.238230 3 Cl px
109 -1.195191 4 C s 14 -1.148830 1 C s
10 1.094657 1 C s 71 1.096132 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453895D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.373857 2 C s 39 2.978567 2 C s
14 -2.348364 1 C s 105 -1.882296 4 C s
10 -1.868249 1 C s 109 -1.426310 4 C s
85 1.172472 3 Cl dxy 6 0.845289 1 C s
176 -0.760610 10 H s 46 0.740318 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474677D+00
MO Center= 4.2D-01, 8.6D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.104295 2 C s 105 -1.904875 4 C s
109 -1.791104 4 C s 10 1.667965 1 C s
14 1.204041 1 C s 80 -0.958532 3 Cl s
107 -0.904163 4 C py 46 0.824989 2 C pz
40 0.815209 2 C px 86 -0.801414 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484868D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.069549 3 Cl s 75 1.490101 3 Cl py
109 -1.325463 4 C s 42 1.278876 2 C pz
76 1.257354 3 Cl pz 39 1.242961 2 C s
72 -1.113195 3 Cl py 45 -1.089086 2 C py
73 -0.922273 3 Cl pz 46 -0.864258 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534681D+00
MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.653209 2 C s 40 -1.516862 2 C px
10 -1.380490 1 C s 86 1.123693 3 Cl dxz
101 1.084403 4 C s 156 1.043816 8 H s
126 -1.031990 5 H s 136 -1.019694 6 H s
43 0.999034 2 C s 92 -0.911717 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581816D+00
MO Center= 3.7D-01, 6.5D-01, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.833090 2 C s 43 -2.814446 2 C s
14 2.733367 1 C s 109 1.702632 4 C s
41 -1.210310 2 C py 46 1.161964 2 C pz
80 -1.004582 3 Cl s 126 0.932601 5 H s
177 0.928638 10 H s 105 -0.919764 4 C s
Vector 124 Occ=0.000000D+00 E= 2.646616D+00
MO Center= -1.0D+00, -2.3D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.852243 2 C s 39 -2.789531 2 C s
176 2.755253 10 H s 146 -2.615495 7 H s
109 -2.372028 4 C s 156 2.193046 8 H s
13 -1.949738 1 C pz 42 1.690620 2 C pz
166 -1.476171 9 H s 14 -1.407591 1 C s
Vector 125 Occ=0.000000D+00 E= 2.733051D+00
MO Center= 1.1D-01, -6.6D-03, 2.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.554537 3 Cl s 43 3.322206 2 C s
39 2.679819 2 C s 136 2.276333 6 H s
14 -1.999120 1 C s 166 -1.684374 9 H s
42 1.301242 2 C pz 94 -1.295723 3 Cl dyz
90 1.105768 3 Cl dxx 101 -1.052177 4 C s
Vector 126 Occ=0.000000D+00 E= 2.746685D+00
MO Center= -6.7D-02, -3.4D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.241226 3 Cl s 109 4.397069 4 C s
43 -3.340866 2 C s 136 2.449753 6 H s
166 -2.414671 9 H s 39 -2.301876 2 C s
63 -1.586520 3 Cl s 41 -1.578178 2 C py
126 1.517948 5 H s 90 -1.475282 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.774219D+00
MO Center= 1.6D-01, -1.4D+00, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.566409 5 H s 14 1.655638 1 C s
109 1.474057 4 C s 128 -1.458879 5 H s
108 -1.392583 4 C pz 166 1.293090 9 H s
125 -1.217307 5 H s 110 -1.117199 4 C px
44 1.107101 2 C px 43 -1.093335 2 C s
Vector 128 Occ=0.000000D+00 E= 2.845215D+00
MO Center= -3.0D-01, -6.1D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.427421 7 H s 10 -2.188257 1 C s
136 -2.068734 6 H s 14 2.047993 1 C s
43 -1.375723 2 C s 12 -1.365347 1 C py
101 1.312074 4 C s 39 1.261348 2 C s
156 0.921480 8 H s 119 0.892420 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.863168D+00
MO Center= 3.4D-01, -1.0D+00, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.353750 2 C s 136 2.362243 6 H s
176 2.291732 10 H s 126 -1.942597 5 H s
106 -1.843100 4 C px 146 -1.623262 7 H s
110 1.523246 4 C px 12 1.431246 1 C py
166 1.418721 9 H s 10 -1.264836 1 C s
Vector 130 Occ=0.000000D+00 E= 2.928298D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.558820 10 H s 42 2.053199 2 C pz
156 -1.719091 8 H s 41 -1.667023 2 C py
136 -1.590289 6 H s 35 -1.498340 2 C s
178 -1.467500 10 H s 46 -1.401087 2 C pz
106 1.343491 4 C px 184 1.308086 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.973516D+00
MO Center= -6.2D-01, -8.0D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.631265 1 C s 43 -5.439488 2 C s
166 3.056553 9 H s 156 2.718149 8 H s
136 2.216953 6 H s 10 -2.114501 1 C s
101 -2.075362 4 C s 6 -1.836472 1 C s
109 1.778345 4 C s 126 1.778163 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036457D+00
MO Center= -4.2D-01, -7.2D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.616409 8 H s 10 2.460094 1 C s
126 2.044524 5 H s 105 -1.481931 4 C s
166 -1.125102 9 H s 106 1.100419 4 C px
123 0.979325 4 C dyz 36 0.875512 2 C px
164 0.865980 8 H pz 43 0.861227 2 C s
Vector 133 Occ=0.000000D+00 E= 3.139380D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.501724 7 H s 136 1.904828 6 H s
105 -1.696505 4 C s 109 1.402704 4 C s
43 -1.378752 2 C s 12 -1.278470 1 C py
10 -1.036975 1 C s 120 0.809320 4 C dxy
126 0.767920 5 H s 25 0.724685 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.203217D+00
MO Center= -9.2D-01, -5.9D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.374393 2 C s 166 -2.137095 9 H s
176 1.533985 10 H s 28 1.249308 1 C dyz
42 1.246843 2 C pz 13 -1.154893 1 C pz
156 1.115462 8 H s 80 -0.955325 3 Cl s
40 -0.939462 2 C px 26 0.892221 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238450D+00
MO Center= -9.0D-01, -5.3D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.219759 2 C s 109 -1.867045 4 C s
39 -1.749756 2 C s 156 1.654605 8 H s
14 -1.526909 1 C s 146 -1.391449 7 H s
26 1.075243 1 C dxz 176 -1.012697 10 H s
40 0.918685 2 C px 42 -0.844855 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.271215D+00
MO Center= 1.6D-01, -1.3D+00, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.165931 5 H s 105 -1.934392 4 C s
43 1.568233 2 C s 121 1.285833 4 C dxz
10 -1.236790 1 C s 166 1.168947 9 H s
156 1.060038 8 H s 123 1.017411 4 C dyz
115 -1.002335 4 C dxz 146 0.882271 7 H s
Vector 137 Occ=0.000000D+00 E= 3.289466D+00
MO Center= 1.9D-01, -1.3D+00, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.359985 1 C s 39 -1.768384 2 C s
120 -1.584252 4 C dxy 40 1.567987 2 C px
109 1.544893 4 C s 166 -1.190897 9 H s
114 1.013111 4 C dxy 106 -0.900639 4 C px
53 0.860799 2 C dxx 123 0.842253 4 C dyz
Vector 138 Occ=0.000000D+00 E= 3.351003D+00
MO Center= 2.2D-01, -9.5D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.215656 2 C s 109 -1.807857 4 C s
42 -1.643446 2 C pz 35 1.592646 2 C s
39 -1.470441 2 C s 64 1.476573 3 Cl s
80 -1.452999 3 Cl s 41 -1.437985 2 C py
156 1.399559 8 H s 10 -1.379150 1 C s
Vector 139 Occ=0.000000D+00 E= 3.401295D+00
MO Center= -8.9D-02, -1.1D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.999977 4 C s 10 -3.313193 1 C s
41 1.420551 2 C py 6 1.359775 1 C s
109 -1.345583 4 C s 137 1.265431 6 H s
120 -1.223755 4 C dxy 29 1.194064 1 C dzz
11 -1.110446 1 C px 107 1.108642 4 C py
Vector 140 Occ=0.000000D+00 E= 3.419444D+00
MO Center= -6.8D-01, -5.0D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.189603 1 C s 39 -3.134342 2 C s
43 -3.092650 2 C s 11 2.436883 1 C px
126 -2.109576 5 H s 40 2.042221 2 C px
109 2.027276 4 C s 6 -1.694108 1 C s
101 1.526107 4 C s 146 1.532048 7 H s
Vector 141 Occ=0.000000D+00 E= 3.445772D+00
MO Center= -7.7D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.869020 2 C s 6 -1.691654 1 C s
156 1.672981 8 H s 35 1.553273 2 C s
146 1.472694 7 H s 109 -1.367218 4 C s
53 1.341370 2 C dxx 57 -1.246616 2 C dyz
27 -1.206470 1 C dyy 64 1.114195 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.508553D+00
MO Center= -7.2D-01, -5.3D-01, -4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.868285 2 C s 109 -2.293197 4 C s
136 -2.041782 6 H s 41 1.984635 2 C py
101 1.904795 4 C s 42 -1.892604 2 C pz
176 -1.584419 10 H s 119 1.370000 4 C dxx
126 -1.369151 5 H s 40 -1.119072 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524010D+00
MO Center= -3.9D-01, -5.2D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.794562 2 C s 10 -2.917928 1 C s
40 -2.525527 2 C px 105 -2.054840 4 C s
11 -2.001040 1 C px 43 -1.873953 2 C s
101 1.546349 4 C s 14 1.396958 1 C s
24 -1.248061 1 C dxx 126 -1.231510 5 H s
Vector 144 Occ=0.000000D+00 E= 3.535349D+00
MO Center= -9.8D-01, -3.5D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.841836 1 C s 42 1.739928 2 C pz
176 1.649478 10 H s 57 1.446658 2 C dyz
11 1.320663 1 C px 12 -1.280408 1 C py
13 -1.258334 1 C pz 25 -1.235209 1 C dxy
28 1.179882 1 C dyz 41 1.103292 2 C py
Vector 145 Occ=0.000000D+00 E= 3.560952D+00
MO Center= -7.8D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.475579 4 C s 109 -1.952047 4 C s
156 -1.681907 8 H s 40 -1.671801 2 C px
57 -1.588108 2 C dyz 41 1.530114 2 C py
9 1.508830 1 C pz 107 1.483250 4 C py
39 -1.433030 2 C s 176 -1.391765 10 H s
Vector 146 Occ=0.000000D+00 E= 3.588028D+00
MO Center= -2.8D-01, -6.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.961015 2 C s 109 2.690081 4 C s
105 -2.454389 4 C s 43 -1.880902 2 C s
41 -1.828233 2 C py 42 1.602416 2 C pz
106 1.491021 4 C px 45 1.308588 2 C py
102 1.305392 4 C px 107 -1.289348 4 C py
Vector 147 Occ=0.000000D+00 E= 3.633537D+00
MO Center= -6.6D-02, -5.8D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.077184 4 C s 39 2.855142 2 C s
54 -2.477194 2 C dxy 43 2.416664 2 C s
55 2.154097 2 C dxz 107 -2.130081 4 C py
25 -1.470386 1 C dxy 103 -1.321497 4 C py
80 -1.304074 3 Cl s 14 -1.157230 1 C s
Vector 148 Occ=0.000000D+00 E= 3.659997D+00
MO Center= -4.3D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.192549 2 C s 176 -3.549375 10 H s
6 3.139551 1 C s 156 -2.746952 8 H s
166 -2.432614 9 H s 14 -2.266138 1 C s
35 2.196631 2 C s 29 2.038965 1 C dzz
40 1.915081 2 C px 55 -1.821492 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688063D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.214506 8 H s 9 2.968249 1 C pz
166 2.609627 9 H s 13 2.383686 1 C pz
43 2.223471 2 C s 28 -2.188963 1 C dyz
57 1.898966 2 C dyz 176 1.897759 10 H s
27 -1.641430 1 C dyy 146 1.638953 7 H s
Vector 150 Occ=0.000000D+00 E= 3.712884D+00
MO Center= -7.0D-01, -4.6D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.091104 2 C s 146 2.835086 7 H s
126 -2.790656 5 H s 8 -2.502716 1 C py
166 -2.376648 9 H s 109 -1.936115 4 C s
12 -1.719044 1 C py 25 1.626656 1 C dxy
101 1.599330 4 C s 28 1.459918 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.723367D+00
MO Center= -3.6D-01, -5.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.646244 2 C s 14 -3.292326 1 C s
109 -3.129868 4 C s 101 2.737303 4 C s
136 -2.717637 6 H s 119 2.380421 4 C dxx
176 -2.233681 10 H s 58 1.939072 2 C dzz
54 1.736033 2 C dxy 39 -1.650676 2 C s
Vector 152 Occ=0.000000D+00 E= 3.810371D+00
MO Center= -1.4D+00, -5.5D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.457007 7 H s 120 -1.261365 4 C dxy
54 -1.196367 2 C dxy 136 -1.194871 6 H s
102 1.016700 4 C px 119 0.888866 4 C dxx
8 -0.792040 1 C py 126 0.792498 5 H s
123 0.779804 4 C dyz 27 -0.725885 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.834535D+00
MO Center= -4.3D-01, -1.1D+00, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.634115 6 H s 102 2.447499 4 C px
120 -2.175933 4 C dxy 146 2.080152 7 H s
123 1.777926 4 C dyz 126 1.672339 5 H s
119 1.611898 4 C dxx 109 -1.534241 4 C s
39 -1.475309 2 C s 54 -1.310738 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.931565D+00
MO Center= -4.3D-01, -1.2D+00, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.970648 2 C s 14 -0.791754 1 C s
25 -0.771245 1 C dxy 176 -0.767661 10 H s
109 -0.724928 4 C s 129 0.576908 5 H px
136 0.561268 6 H s 8 0.543471 1 C py
39 0.539643 2 C s 102 -0.527776 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963499D+00
MO Center= 3.2D-01, -1.5D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.721279 1 C s 43 -2.540729 2 C s
15 0.872706 1 C px 105 0.860807 4 C s
44 0.769408 2 C px 11 -0.694196 1 C px
136 -0.680496 6 H s 57 0.663739 2 C dyz
140 0.643535 6 H py 143 -0.603044 6 H py
Vector 156 Occ=0.000000D+00 E= 3.975281D+00
MO Center= 8.6D-01, -1.8D+00, -1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875710 2 C s 39 1.786045 2 C s
10 -0.955534 1 C s 141 0.926783 6 H pz
80 -0.872129 3 Cl s 144 -0.819280 6 H pz
64 -0.797239 3 Cl s 109 -0.768340 4 C s
108 0.736165 4 C pz 127 -0.637480 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983808D+00
MO Center= -5.6D-01, -1.1D+00, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.273720 2 C s 109 -1.714287 4 C s
46 1.439381 2 C pz 80 -1.446142 3 Cl s
14 1.420968 1 C s 11 -1.294546 1 C px
136 -1.212426 6 H s 110 1.106293 4 C px
39 -1.003059 2 C s 176 0.981210 10 H s
Vector 158 Occ=0.000000D+00 E= 4.042332D+00
MO Center= -1.0D+00, -2.9D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.274830 6 H s 42 1.237705 2 C pz
39 1.173629 2 C s 176 1.052281 10 H s
105 -0.905259 4 C s 119 -0.882217 4 C dxx
177 0.817813 10 H s 35 -0.799172 2 C s
64 -0.776126 3 Cl s 146 -0.754477 7 H s
Vector 159 Occ=0.000000D+00 E= 4.057610D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.395127 1 C s 43 -1.883597 2 C s
11 -1.275263 1 C px 39 -1.225133 2 C s
105 1.129275 4 C s 44 0.990051 2 C px
147 -0.906876 7 H s 126 -0.856325 5 H s
6 0.844847 1 C s 64 0.846522 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.093535D+00
MO Center= -2.3D-01, -3.6D-01, -9.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.424325 2 C s 43 -1.981422 2 C s
105 -1.835826 4 C s 14 1.393542 1 C s
41 -1.387875 2 C py 40 -1.040721 2 C px
64 0.928304 3 Cl s 35 -0.860704 2 C s
53 -0.710725 2 C dxx 10 -0.703497 1 C s
Vector 161 Occ=0.000000D+00 E= 4.106670D+00
MO Center= -3.0D-01, -7.5D-01, -6.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.692821 2 C s 105 -1.313302 4 C s
107 -1.180262 4 C py 101 1.088971 4 C s
119 0.923496 4 C dxx 13 0.905385 1 C pz
136 -0.802389 6 H s 157 -0.742072 8 H s
166 0.635950 9 H s 14 0.587605 1 C s
Vector 162 Occ=0.000000D+00 E= 4.135306D+00
MO Center= -3.0D-01, -6.1D-02, -9.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.027746 4 C s 41 1.473265 2 C py
42 -1.135978 2 C pz 10 -0.969437 1 C s
182 0.940707 10 H px 40 -0.900381 2 C px
179 -0.896085 10 H px 107 0.849441 4 C py
39 -0.812940 2 C s 46 -0.768466 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145546D+00
MO Center= -1.4D+00, -2.3D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.948026 1 C s 13 0.945363 1 C pz
28 0.867389 1 C dyz 12 0.842435 1 C py
39 -0.834985 2 C s 40 0.837694 2 C px
41 -0.766008 2 C py 160 0.740498 8 H py
163 -0.739336 8 H py 151 0.700671 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.183444D+00
MO Center= -8.5D-01, -1.0D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.039304 2 C s 105 -1.679730 4 C s
107 -1.301494 4 C py 10 -1.268557 1 C s
12 1.228550 1 C py 106 0.990877 4 C px
41 -0.918710 2 C py 136 -0.922169 6 H s
43 0.843383 2 C s 119 0.830387 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.261115D+00
MO Center= -1.6D-01, -1.0D+00, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.020865 2 C s 105 -3.090234 4 C s
136 1.957646 6 H s 126 1.893499 5 H s
43 1.782744 2 C s 121 1.728607 4 C dxz
103 1.487262 4 C py 10 -1.330683 1 C s
11 -1.164674 1 C px 37 1.111530 2 C py
Vector 166 Occ=0.000000D+00 E= 4.297763D+00
MO Center= -1.5D+00, -5.0D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.275444 1 C s 43 2.176170 2 C s
64 -1.958530 3 Cl s 14 1.851886 1 C s
109 -1.673506 4 C s 136 1.408813 6 H s
40 -1.197421 2 C px 119 -1.197949 4 C dxx
156 -1.186693 8 H s 146 -1.087090 7 H s
Vector 167 Occ=0.000000D+00 E= 4.533336D+00
MO Center= -3.3D-01, -8.3D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.415660 2 C s 80 -3.142122 3 Cl s
14 2.299061 1 C s 109 -1.579632 4 C s
64 1.382493 3 Cl s 177 -1.299712 10 H s
46 1.013263 2 C pz 6 0.971796 1 C s
157 -0.934711 8 H s 137 -0.840864 6 H s
Vector 168 Occ=0.000000D+00 E= 4.605852D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.251466 3 Cl s 63 6.866830 3 Cl s
90 -4.359217 3 Cl dxx 93 -4.316360 3 Cl dyy
95 -4.291138 3 Cl dzz 62 -3.715202 3 Cl s
109 3.426015 4 C s 84 -3.228269 3 Cl dxx
87 -3.230898 3 Cl dyy 89 -3.239808 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.803751D+00
MO Center= -2.2D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.548007 2 C px 43 -1.404276 2 C s
7 1.333981 1 C px 103 -1.212443 4 C py
40 1.140625 2 C px 64 -1.063054 3 Cl s
80 0.965459 3 Cl s 37 -0.947010 2 C py
24 0.894398 1 C dxx 6 0.888118 1 C s
Vector 170 Occ=0.000000D+00 E= 4.918219D+00
MO Center= 4.6D-01, -1.7D+00, -4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.299175 2 C s 110 1.007830 4 C px
127 1.004695 5 H s 102 -0.980779 4 C px
137 -0.973121 6 H s 114 0.903530 4 C dxy
14 -0.867905 1 C s 104 0.806769 4 C pz
109 -0.808948 4 C s 139 -0.732840 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961444D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.678958 2 C s 14 -1.814951 1 C s
177 -1.189448 10 H s 37 -1.028048 2 C py
56 0.996042 2 C dyy 109 -0.921065 4 C s
38 0.894755 2 C pz 101 -0.897668 4 C s
103 -0.878372 4 C py 178 -0.870355 10 H s
Vector 172 Occ=0.000000D+00 E= 5.030030D+00
MO Center= -1.7D+00, -6.6D-01, -5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.451611 1 C pz 166 1.255800 9 H s
22 -1.144575 1 C dyz 55 1.026240 2 C dxz
126 -0.928199 5 H s 176 0.930332 10 H s
43 -0.919273 2 C s 64 -0.915302 3 Cl s
156 -0.857357 8 H s 20 -0.846533 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047883D+00
MO Center= -1.6D+00, -2.4D-03, -5.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.628569 2 C s 109 -2.481280 4 C s
8 1.459441 1 C py 146 -1.277683 7 H s
54 1.079251 2 C dxy 39 -0.991564 2 C s
150 0.922028 7 H py 19 -0.872331 1 C dxy
14 -0.769030 1 C s 147 0.662870 7 H s
Vector 174 Occ=0.000000D+00 E= 8.662875D+00
MO Center= 4.4D-01, -1.3D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.352944 4 C s 105 5.087755 4 C s
39 4.560205 2 C s 43 -3.366091 2 C s
113 -2.888568 4 C dxx 116 -2.892010 4 C dyy
118 -2.884485 4 C dzz 35 2.521829 2 C s
119 -2.111365 4 C dxx 124 -2.077806 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.786414D+00
MO Center= -6.6D-01, -4.1D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.831463 2 C s 6 4.744039 1 C s
10 3.990452 1 C s 35 3.979706 2 C s
105 -3.548332 4 C s 43 -3.151971 2 C s
47 -2.252094 2 C dxx 52 -2.210286 2 C dzz
18 -2.197323 1 C dxx 50 -2.179712 2 C dyy
Vector 176 Occ=0.000000D+00 E= 8.822310D+00
MO Center= -8.2D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.677949 1 C s 39 -6.165623 2 C s
6 4.539480 1 C s 35 -3.240733 2 C s
105 3.109526 4 C s 21 -2.403722 1 C dyy
23 -2.403275 1 C dzz 18 -2.331877 1 C dxx
29 -2.135194 1 C dzz 27 -2.118975 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441421D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.026282 3 Cl s 63 4.806855 3 Cl s
61 -3.154029 3 Cl s 84 -2.580555 3 Cl dxx
87 -2.582903 3 Cl dyy 89 -2.582797 3 Cl dzz
90 -2.009938 3 Cl dxx 93 -1.996436 3 Cl dyy
95 -1.996193 3 Cl dzz 80 -1.483553 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613397D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.422302 3 Cl py 70 -2.428136 3 Cl pz
66 2.401469 3 Cl py 67 -2.407319 3 Cl pz
43 -1.769439 2 C s 72 -1.724349 3 Cl py
73 1.730284 3 Cl pz 109 1.194187 4 C s
75 0.942995 3 Cl py 76 -0.946997 3 Cl pz
Vector 179 Occ=0.000000D+00 E= 2.615691D+01
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.219299 3 Cl px 65 3.192227 3 Cl px
71 -2.295519 3 Cl px 74 1.258003 3 Cl px
70 -1.138152 3 Cl pz 67 -1.128751 3 Cl pz
73 0.813865 3 Cl pz 39 0.622961 2 C s
77 -0.586832 3 Cl px 69 -0.556904 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722748D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.478983 3 Cl py 69 2.475176 3 Cl py
67 2.251707 3 Cl pz 70 2.248100 3 Cl pz
39 2.026596 2 C s 72 -1.924768 3 Cl py
73 -1.750783 3 Cl pz 75 1.394531 3 Cl py
43 -1.371094 2 C s 76 1.275921 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457386D+01
MO Center= 4.5D-01, -1.4D+00, -2.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.170453 4 C s 101 5.681980 4 C s
39 5.077203 2 C s 97 -4.056516 4 C s
43 -3.405293 2 C s 116 -2.458566 4 C dyy
118 -2.453090 4 C dzz 113 -2.425157 4 C dxx
96 2.306738 4 C s 14 2.282702 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496456D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.211684 1 C s 6 5.408133 1 C s
39 4.474711 2 C s 2 -4.053763 1 C s
105 -3.055197 4 C s 18 -2.481293 1 C dxx
24 -2.476276 1 C dxx 21 -2.446512 1 C dyy
23 -2.456868 1 C dzz 27 -2.379615 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535307D+01
MO Center= -2.6D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.199036 2 C s 10 -5.794711 1 C s
105 -4.526538 4 C s 35 3.936608 2 C s
31 -3.810891 2 C s 43 -3.625360 2 C s
58 -2.945700 2 C dzz 56 -2.823474 2 C dyy
53 -2.806687 2 C dxx 109 2.624095 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214153D+02
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764402 3 Cl s
59 -1.555375 3 Cl s 64 1.153982 3 Cl s
63 1.091581 3 Cl s 62 0.778533 3 Cl s
84 -0.619390 3 Cl dxx 87 -0.619918 3 Cl dyy
89 -0.619860 3 Cl dzz 90 -0.456035 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026516D+02
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061621D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453223 2 C s
39 0.072356 2 C s 43 -0.026500 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056292D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452746 4 C s
105 0.052644 4 C s 101 0.034186 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054743D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453582 1 C s
10 0.052936 1 C s 6 0.030862 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794369D+00
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615771 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025683 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517620D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.908167 3 Cl pz 66 0.723461 3 Cl py
65 0.429747 3 Cl px 70 0.246172 3 Cl pz
69 0.196115 3 Cl py 68 0.116490 3 Cl px
73 0.033932 3 Cl pz 72 0.027394 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512818D+00
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934069 3 Cl px 67 -0.729633 3 Cl pz
66 0.361084 3 Cl py 68 0.253095 3 Cl px
70 -0.197697 3 Cl pz 69 0.097841 3 Cl py
71 0.033684 3 Cl px 73 -0.026340 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512529D+00
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.938105 3 Cl py 65 -0.691319 3 Cl px
67 -0.420756 3 Cl pz 69 0.254186 3 Cl py
68 -0.187313 3 Cl px 70 -0.114001 3 Cl pz
72 0.034189 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.567213D-01
MO Center= 4.4D-02, 1.3D-01, 3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.429365 3 Cl s 35 0.320549 2 C s
62 -0.251364 3 Cl s 6 0.160271 1 C s
64 0.144052 3 Cl s 61 -0.131113 3 Cl s
101 0.128597 4 C s 31 -0.110826 2 C s
80 0.095756 3 Cl s 105 0.073995 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472708D-01
MO Center= -2.5D-01, 1.5D-01, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.485551 3 Cl s 62 -0.284077 3 Cl s
6 -0.271835 1 C s 64 0.200394 3 Cl s
35 -0.174092 2 C s 61 -0.148209 3 Cl s
101 -0.124733 4 C s 2 0.096124 1 C s
80 0.086843 3 Cl s 10 -0.079045 1 C s
Vector 11 Occ=1.000000D+00 E=-7.743141D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321185 4 C s 6 0.299202 1 C s
105 -0.151763 4 C s 35 -0.122776 2 C s
10 0.119093 1 C s 97 0.117712 4 C s
63 0.110399 3 Cl s 2 -0.105778 1 C s
36 -0.098146 2 C px 96 0.077666 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626728D-01
MO Center= 9.3D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306427 2 C s 101 -0.233833 4 C s
63 -0.143097 3 Cl s 6 -0.130747 1 C s
105 -0.119167 4 C s 176 0.115316 10 H s
126 -0.110476 5 H s 175 0.109863 10 H s
31 -0.094344 2 C s 125 -0.093031 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567037D-01
MO Center= -5.2D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.218564 2 C s 136 0.166655 6 H s
102 0.164161 4 C px 38 -0.149049 2 C pz
98 0.119359 4 C px 135 0.116609 6 H s
9 -0.107580 1 C pz 42 -0.106968 2 C pz
146 0.101916 7 H s 176 0.099339 10 H s
Vector 14 Occ=1.000000D+00 E=-5.174511D-01
MO Center= -7.8D-01, -3.2D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191616 1 C py 166 -0.169549 9 H s
37 0.155792 2 C py 4 0.130977 1 C py
64 -0.126620 3 Cl s 165 -0.125466 9 H s
74 -0.124193 3 Cl px 76 -0.122249 3 Cl pz
12 0.119449 1 C py 9 0.109522 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.014874D-01
MO Center= -3.8D-01, -9.0D-01, -7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176432 5 H s 156 -0.150575 8 H s
103 -0.146876 4 C py 36 -0.145970 2 C px
9 -0.138757 1 C pz 125 0.125232 5 H s
7 0.124362 1 C px 75 0.119140 3 Cl py
155 -0.105496 8 H s 38 -0.104778 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.486825D-01
MO Center= -2.5D-01, -5.9D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.196989 2 C px 7 0.182310 1 C px
102 0.156970 4 C px 40 -0.155842 2 C px
136 0.152683 6 H s 146 -0.128517 7 H s
32 -0.126761 2 C px 106 0.125365 4 C px
3 0.121572 1 C px 75 0.117077 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444244D-01
MO Center= -7.8D-01, -3.4D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.161061 8 H s 43 -0.155783 2 C s
8 0.152658 1 C py 76 0.146430 3 Cl pz
37 -0.141216 2 C py 9 -0.138015 1 C pz
146 0.134968 7 H s 12 0.123746 1 C py
155 -0.119522 8 H s 176 -0.118830 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251989D-01
MO Center= -4.2D-01, -2.8D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243324 3 Cl py 76 0.198401 3 Cl pz
166 -0.156753 9 H s 66 -0.155477 3 Cl py
38 -0.146618 2 C pz 9 0.132688 1 C pz
42 -0.132796 2 C pz 64 0.131821 3 Cl s
67 -0.126988 3 Cl pz 37 -0.125736 2 C py
Vector 19 Occ=1.000000D+00 E=-3.588382D-01
MO Center= 4.1D-01, 7.6D-01, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.338460 3 Cl py 74 0.307905 3 Cl px
76 0.275585 3 Cl pz 78 -0.238655 3 Cl py
77 0.214807 3 Cl px 66 0.207403 3 Cl py
43 -0.195306 2 C s 65 -0.188892 3 Cl px
79 0.189097 3 Cl pz 67 -0.169492 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556604D-01
MO Center= 3.6D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.420178 3 Cl px 76 -0.294438 3 Cl pz
77 0.293134 3 Cl px 65 -0.258001 3 Cl px
79 -0.209409 3 Cl pz 71 0.196280 3 Cl px
67 0.180341 3 Cl pz 75 0.139919 3 Cl py
73 -0.137081 3 Cl pz 176 -0.130910 10 H s
Vector 21 Occ=0.000000D+00 E=-5.714744D-02
MO Center= 4.0D-01, -1.4D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.799464 2 C s 109 -0.761565 4 C s
80 -0.705665 3 Cl s 105 -0.569748 4 C s
46 0.441763 2 C pz 110 0.340139 4 C px
108 0.331947 4 C pz 39 0.325913 2 C s
112 0.223091 4 C pz 127 0.219315 5 H s
Vector 22 Occ=0.000000D+00 E=-9.263926D-04
MO Center= -7.2D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.839970 1 C s 43 -2.160168 2 C s
109 1.845809 4 C s 178 -1.334629 10 H s
168 -1.262454 9 H s 148 -1.033044 7 H s
44 0.854171 2 C px 138 -0.817952 6 H s
158 -0.817412 8 H s 46 -0.756411 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.612201D-02
MO Center= -5.3D-01, -8.8D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.229485 2 C s 14 -4.265371 1 C s
178 -3.164972 10 H s 158 1.675559 8 H s
128 1.553756 5 H s 138 -0.968042 6 H s
45 0.770604 2 C py 168 0.749548 9 H s
46 -0.708775 2 C pz 109 -0.556485 4 C s
Vector 24 Occ=0.000000D+00 E= 1.868461D-02
MO Center= 5.8D-02, -1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.304066 1 C s 138 2.536177 6 H s
148 -2.209172 7 H s 43 -1.910726 2 C s
128 1.384620 5 H s 109 -1.250568 4 C s
110 -1.013569 4 C px 178 -0.937808 10 H s
46 -0.796704 2 C pz 16 0.668252 1 C py
Vector 25 Occ=0.000000D+00 E= 3.307193D-02
MO Center= -1.7D+00, -9.2D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.968332 9 H s 43 2.600650 2 C s
158 -2.203363 8 H s 148 -1.989081 7 H s
80 -1.601527 3 Cl s 16 0.968526 1 C py
17 0.952281 1 C pz 109 0.777835 4 C s
46 0.565465 2 C pz 45 0.543857 2 C py
Vector 26 Occ=0.000000D+00 E= 4.245819D-02
MO Center= -7.2D-02, -8.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.019391 2 C s 138 4.537348 6 H s
14 -4.270974 1 C s 109 -4.182266 4 C s
178 -3.778778 10 H s 128 -3.487193 5 H s
148 2.518339 7 H s 110 -1.931540 4 C px
111 -1.571785 4 C py 112 1.569822 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.058924D-02
MO Center= -1.2D+00, -9.1D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.000004 4 C s 43 4.785128 2 C s
158 -4.456692 8 H s 128 4.428998 5 H s
148 4.105525 7 H s 138 -3.303853 6 H s
110 3.091488 4 C px 16 -1.998819 1 C py
44 -1.226892 2 C px 168 -1.115602 9 H s
Vector 28 Occ=0.000000D+00 E= 5.268912D-02
MO Center= 3.7D-01, 9.1D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.551284 1 C s 109 3.852649 4 C s
80 -3.798599 3 Cl s 43 -3.617036 2 C s
45 2.150947 2 C py 46 2.136514 2 C pz
82 1.583123 3 Cl py 168 -1.463813 9 H s
44 1.439028 2 C px 83 1.394798 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.383285D-02
MO Center= 2.8D-01, -4.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.374040 2 C s 109 -11.714463 4 C s
14 -8.452729 1 C s 46 3.750282 2 C pz
178 3.700300 10 H s 168 -3.398837 9 H s
15 -3.243066 1 C px 45 -2.617783 2 C py
111 -2.557279 4 C py 44 -2.472069 2 C px
Vector 30 Occ=0.000000D+00 E= 8.281259D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.048690 3 Cl s 45 3.729560 2 C py
158 -2.706891 8 H s 109 2.093523 4 C s
128 1.764636 5 H s 111 1.692023 4 C py
16 -1.463057 1 C py 46 1.448251 2 C pz
81 1.023557 3 Cl px 15 -0.989358 1 C px
Vector 31 Occ=0.000000D+00 E= 8.951858D-02
MO Center= -2.4D-01, -5.1D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.971931 2 C s 14 -12.809922 1 C s
109 -10.918287 4 C s 44 -4.247019 2 C px
15 -4.067480 1 C px 45 -3.382641 2 C py
178 3.279742 10 H s 46 3.197865 2 C pz
110 3.130567 4 C px 80 -2.993675 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084775D-01
MO Center= -3.8D-01, 7.4D-02, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.072775 2 C s 109 -9.920181 4 C s
45 -5.235315 2 C py 168 3.556842 9 H s
158 -3.013507 8 H s 17 2.963387 1 C pz
111 -2.598838 4 C py 138 -2.400684 6 H s
44 2.339097 2 C px 16 2.089539 1 C py
Vector 33 Occ=0.000000D+00 E= 1.099303D-01
MO Center= 3.0D-01, -5.6D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.826542 2 C s 128 -4.577373 5 H s
109 3.347235 4 C s 111 -2.804580 4 C py
14 -2.353944 1 C s 112 1.705214 4 C pz
158 1.676685 8 H s 44 -1.650514 2 C px
148 -1.592036 7 H s 127 -1.040498 5 H s
Vector 34 Occ=0.000000D+00 E= 1.148550D-01
MO Center= -6.0D-01, -8.6D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.868119 4 C s 14 -7.543664 1 C s
43 -7.465674 2 C s 44 -7.072475 2 C px
46 -5.034235 2 C pz 15 -4.725866 1 C px
80 4.277015 3 Cl s 111 4.018833 4 C py
45 3.616718 2 C py 168 -2.752619 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279198D-01
MO Center= 1.8D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.866737 4 C s 14 -10.023478 1 C s
45 6.311397 2 C py 158 -3.286600 8 H s
46 -3.259719 2 C pz 44 -3.234741 2 C px
15 -3.105363 1 C px 16 -2.958537 1 C py
111 2.733318 4 C py 17 2.380470 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306538D-01
MO Center= 3.2D-01, 2.5D-03, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.017896 1 C s 44 11.900600 2 C px
43 -10.327984 2 C s 111 -5.758730 4 C py
128 -5.762145 5 H s 15 5.445444 1 C px
109 -5.428559 4 C s 112 2.970369 4 C pz
110 -2.759221 4 C px 16 1.524410 1 C py
Vector 37 Occ=0.000000D+00 E= 1.361826D-01
MO Center= -3.3D-01, 1.8D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.315790 2 C s 80 -9.580876 3 Cl s
14 -5.547645 1 C s 109 -5.563784 4 C s
46 5.330128 2 C pz 15 -4.207786 1 C px
17 -3.221891 1 C pz 148 -2.998240 7 H s
178 -2.683987 10 H s 45 2.578597 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386450D-01
MO Center= -6.6D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.855129 1 C s 43 -11.251943 2 C s
44 5.596876 2 C px 109 -3.792307 4 C s
46 -3.761746 2 C pz 80 3.692271 3 Cl s
45 -3.298430 2 C py 15 2.828697 1 C px
168 -2.839068 9 H s 112 2.687821 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.482822D-01
MO Center= 5.8D-02, -7.4D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.796771 2 C s 110 5.670863 4 C px
138 -5.457237 6 H s 109 -5.031628 4 C s
178 -4.851577 10 H s 148 3.711125 7 H s
15 3.481621 1 C px 158 2.856300 8 H s
44 2.527771 2 C px 16 -2.451371 1 C py
Vector 40 Occ=0.000000D+00 E= 1.505892D-01
MO Center= 2.4D-01, -9.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.156182 2 C pz 178 5.601884 10 H s
138 -5.081711 6 H s 17 -3.751240 1 C pz
109 3.352698 4 C s 80 -3.202745 3 Cl s
110 3.121756 4 C px 158 3.035752 8 H s
168 -2.760965 9 H s 105 -2.602703 4 C s
Vector 41 Occ=0.000000D+00 E= 1.594457D-01
MO Center= -4.8D-01, -6.2D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.433526 4 C s 43 -15.428520 2 C s
14 -7.650164 1 C s 148 -6.161584 7 H s
111 5.249035 4 C py 16 4.650202 1 C py
44 -3.699068 2 C px 110 -3.481330 4 C px
158 3.455046 8 H s 45 3.068136 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660697D-01
MO Center= -8.9D-02, -9.0D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.401223 2 C s 14 -17.838970 1 C s
138 9.386852 6 H s 109 -8.930623 4 C s
128 -8.325952 5 H s 110 -7.887152 4 C px
112 5.920214 4 C pz 178 -5.900669 10 H s
46 -3.896502 2 C pz 158 3.781491 8 H s
Vector 43 Occ=0.000000D+00 E= 1.837022D-01
MO Center= -7.9D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.924612 2 C s 109 -27.658972 4 C s
14 -24.511931 1 C s 44 -8.272399 2 C px
46 7.509592 2 C pz 110 7.543900 4 C px
45 -6.217892 2 C py 80 -6.092710 3 Cl s
111 -4.756468 4 C py 15 -4.698574 1 C px
Vector 44 Occ=0.000000D+00 E= 1.873635D-01
MO Center= -9.9D-01, -8.4D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.998774 4 C s 80 -7.812564 3 Cl s
14 -7.350017 1 C s 168 7.251160 9 H s
43 5.759169 2 C s 16 4.350197 1 C py
148 -4.040434 7 H s 105 -3.580727 4 C s
45 3.344221 2 C py 17 2.981393 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.181379D-01
MO Center= -9.4D-01, -3.1D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.947220 4 C s 45 5.600246 2 C py
43 -5.310249 2 C s 178 -4.487859 10 H s
46 -3.836401 2 C pz 111 2.836926 4 C py
147 -2.560488 7 H s 158 -2.297657 8 H s
177 -2.238319 10 H s 14 2.063472 1 C s
Vector 46 Occ=0.000000D+00 E= 2.319823D-01
MO Center= -7.5D-01, -9.8D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.714560 1 C s 43 -14.692552 2 C s
44 7.570502 2 C px 15 4.065406 1 C px
127 -3.355029 5 H s 110 -2.620266 4 C px
105 2.530337 4 C s 112 1.960093 4 C pz
167 -1.940117 9 H s 128 -1.571520 5 H s
Vector 47 Occ=0.000000D+00 E= 2.401705D-01
MO Center= -6.1D-01, 2.7D-02, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.225058 4 C s 80 -14.679264 3 Cl s
45 8.813562 2 C py 43 -8.454177 2 C s
110 -4.120116 4 C px 111 3.941901 4 C py
14 3.479985 1 C s 64 3.182357 3 Cl s
83 3.160955 3 Cl pz 16 3.139655 1 C py
Vector 48 Occ=0.000000D+00 E= 2.498924D-01
MO Center= 1.2D-01, -4.0D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.703691 2 C s 80 -18.662967 3 Cl s
14 -9.854805 1 C s 46 7.895847 2 C pz
109 -6.106611 4 C s 82 4.078462 3 Cl py
110 4.075721 4 C px 137 -3.644738 6 H s
83 3.326314 3 Cl pz 138 -3.302827 6 H s
Vector 49 Occ=0.000000D+00 E= 2.884891D-01
MO Center= 3.6D-01, -7.3D-01, -5.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.272201 2 C s 109 -12.662772 4 C s
14 -12.217748 1 C s 177 -5.112688 10 H s
44 4.957688 2 C px 110 -4.740384 4 C px
178 -4.472320 10 H s 111 -4.120463 4 C py
112 4.056965 4 C pz 138 3.829424 6 H s
Vector 50 Occ=0.000000D+00 E= 3.007550D-01
MO Center= -7.9D-01, -4.9D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.038754 1 C s 43 -11.934256 2 C s
10 9.053597 1 C s 39 -7.890022 2 C s
109 6.412409 4 C s 147 -4.021556 7 H s
148 -3.941851 7 H s 127 -3.197045 5 H s
105 3.107442 4 C s 178 3.047205 10 H s
Vector 51 Occ=0.000000D+00 E= 3.106027D-01
MO Center= 9.3D-03, -6.8D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.191736 1 C s 109 -8.976837 4 C s
110 6.055270 4 C px 39 -5.956578 2 C s
46 5.948533 2 C pz 105 4.986065 4 C s
15 4.553425 1 C px 138 -4.378810 6 H s
45 -4.209685 2 C py 178 3.657629 10 H s
Vector 52 Occ=0.000000D+00 E= 3.372489D-01
MO Center= -7.2D-01, -4.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.137125 2 C s 109 -24.333597 4 C s
80 -18.971918 3 Cl s 46 8.027544 2 C pz
157 -5.792701 8 H s 14 5.498931 1 C s
177 -5.459025 10 H s 111 -5.126494 4 C py
110 4.615493 4 C px 167 -3.774143 9 H s
Vector 53 Occ=0.000000D+00 E= 4.159052D-01
MO Center= -6.2D-01, -3.9D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.948965 1 C s 105 -6.800800 4 C s
14 4.564490 1 C s 6 -2.471015 1 C s
167 -2.456232 9 H s 44 2.361012 2 C px
101 2.344438 4 C s 43 -2.144998 2 C s
39 1.983327 2 C s 157 -1.847657 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238480D-01
MO Center= 2.2D-01, 2.3D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.735624 2 C s 105 -6.548225 4 C s
109 -6.135914 4 C s 14 -5.602394 1 C s
80 -4.214875 3 Cl s 10 -3.749232 1 C s
45 -2.543377 2 C py 39 -2.497885 2 C s
101 2.447371 4 C s 46 2.338491 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.418441D-01
MO Center= -5.8D-01, 2.1D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.324777 2 C s 109 -6.515031 4 C s
46 5.333371 2 C pz 105 -4.187387 4 C s
10 -3.891098 1 C s 110 3.819064 4 C px
178 3.661596 10 H s 80 -3.552212 3 Cl s
44 -3.425314 2 C px 39 3.371401 2 C s
Vector 56 Occ=0.000000D+00 E= 4.515077D-01
MO Center= -2.9D-01, -7.5D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.389634 2 C s 10 4.871564 1 C s
128 4.265244 5 H s 110 3.759211 4 C px
80 -3.681972 3 Cl s 138 -3.317828 6 H s
147 -2.942343 7 H s 112 -2.587509 4 C pz
39 -2.304737 2 C s 14 2.199103 1 C s
Vector 57 Occ=0.000000D+00 E= 4.623034D-01
MO Center= 2.9D-01, -7.4D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.272539 4 C s 43 -7.014739 2 C s
105 -5.865632 4 C s 39 4.865755 2 C s
45 3.416289 2 C py 64 -3.103087 3 Cl s
80 -2.730042 3 Cl s 111 2.191649 4 C py
101 2.143468 4 C s 148 -2.143729 7 H s
Vector 58 Occ=0.000000D+00 E= 4.802055D-01
MO Center= -1.6D-01, -3.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.533212 4 C s 39 -5.412988 2 C s
10 4.864680 1 C s 109 -3.265116 4 C s
43 -2.670123 2 C s 64 2.489583 3 Cl s
46 2.416725 2 C pz 17 -2.210615 1 C pz
128 2.094624 5 H s 101 -1.944828 4 C s
Vector 59 Occ=0.000000D+00 E= 4.935770D-01
MO Center= 8.7D-03, 2.4D-01, -1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.354648 4 C s 10 6.840924 1 C s
43 -5.297958 2 C s 14 -3.711781 1 C s
80 3.380333 3 Cl s 39 -3.051000 2 C s
44 -2.305150 2 C px 6 -1.934981 1 C s
45 1.757155 2 C py 46 -1.747331 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.990110D-01
MO Center= 3.5D-01, 7.7D-01, 6.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.742545 2 C s 10 -2.789926 1 C s
14 2.694313 1 C s 105 -1.999284 4 C s
44 1.899682 2 C px 77 -1.905142 3 Cl px
138 -1.879764 6 H s 43 -1.605306 2 C s
15 1.532986 1 C px 110 1.255183 4 C px
Vector 61 Occ=0.000000D+00 E= 5.092767D-01
MO Center= -2.1D-01, 5.4D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.536873 2 C s 14 -12.152007 1 C s
10 9.256869 1 C s 39 -9.092708 2 C s
46 6.853185 2 C pz 109 -5.771143 4 C s
80 -5.725476 3 Cl s 44 -4.845258 2 C px
178 3.582483 10 H s 15 -2.807701 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261110D-01
MO Center= -8.9D-02, -6.8D-02, 8.8D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.921445 2 C s 14 -11.371364 1 C s
80 -4.999568 3 Cl s 105 -2.688900 4 C s
64 2.382780 3 Cl s 178 -2.371109 10 H s
168 2.318512 9 H s 177 -2.281452 10 H s
44 -2.259860 2 C px 46 -2.138674 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.349347D-01
MO Center= 2.7D-01, -5.0D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.034940 2 C s 39 9.445886 2 C s
109 4.367130 4 C s 35 -2.556299 2 C s
111 2.369083 4 C py 45 2.001478 2 C py
107 -1.919778 4 C py 46 -1.673740 2 C pz
44 -1.623645 2 C px 128 1.365827 5 H s
Vector 64 Occ=0.000000D+00 E= 5.473546D-01
MO Center= 1.4D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.649959 4 C s 109 -6.450255 4 C s
43 3.836413 2 C s 39 -3.760326 2 C s
64 -2.457107 3 Cl s 101 -2.344897 4 C s
45 -2.240433 2 C py 138 2.106751 6 H s
80 1.426433 3 Cl s 122 -1.423710 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.542770D-01
MO Center= -3.5D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.533629 2 C s 10 -7.147100 1 C s
43 4.991235 2 C s 177 -3.200160 10 H s
80 -2.870131 3 Cl s 14 2.676636 1 C s
35 -2.619848 2 C s 109 -2.332908 4 C s
6 2.101158 1 C s 158 -2.073716 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709669D-01
MO Center= -4.0D-01, -7.7D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.777429 2 C s 43 -8.870172 2 C s
105 -6.409180 4 C s 80 4.656887 3 Cl s
109 3.544413 4 C s 110 -3.223807 4 C px
46 -2.808653 2 C pz 35 -2.723958 2 C s
14 2.585867 1 C s 10 -2.450440 1 C s
Vector 67 Occ=0.000000D+00 E= 5.769416D-01
MO Center= -8.9D-01, -7.6D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.698703 1 C s 14 7.556802 1 C s
105 3.973415 4 C s 80 -3.769782 3 Cl s
167 -3.741953 9 H s 43 -3.263391 2 C s
6 -2.564799 1 C s 127 -2.452290 5 H s
13 -2.411679 1 C pz 44 2.286376 2 C px
Vector 68 Occ=0.000000D+00 E= 5.915201D-01
MO Center= -1.2D+00, -1.2D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.141560 1 C s 147 -3.493770 7 H s
11 -2.508007 1 C px 44 2.485898 2 C px
12 2.198926 1 C py 128 -2.065040 5 H s
137 2.005918 6 H s 6 -1.995250 1 C s
105 -1.946247 4 C s 110 -1.934469 4 C px
Vector 69 Occ=0.000000D+00 E= 6.044777D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.103368 2 C s 14 -5.242155 1 C s
80 -4.552461 3 Cl s 105 -4.024058 4 C s
39 2.592989 2 C s 177 -2.525921 10 H s
41 1.936942 2 C py 148 -1.737377 7 H s
109 -1.600647 4 C s 128 -1.533742 5 H s
Vector 70 Occ=0.000000D+00 E= 6.132516D-01
MO Center= -1.2D+00, -5.4D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.059971 2 C s 80 -4.292871 3 Cl s
11 -3.454984 1 C px 105 -3.428984 4 C s
157 -3.064965 8 H s 14 2.800861 1 C s
35 -2.657377 2 C s 15 2.363799 1 C px
158 2.369341 8 H s 13 2.240641 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.194164D-01
MO Center= 5.4D-02, -3.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.683962 1 C s 80 -3.873335 3 Cl s
105 3.680382 4 C s 44 3.414691 2 C px
39 3.226635 2 C s 137 -2.231660 6 H s
40 -1.959521 2 C px 41 1.892838 2 C py
10 -1.856572 1 C s 177 -1.492805 10 H s
Vector 72 Occ=0.000000D+00 E= 6.216638D-01
MO Center= -3.9D-01, -2.8D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.576080 2 C s 109 -10.377648 4 C s
64 -4.455901 3 Cl s 14 -4.393849 1 C s
10 -3.837484 1 C s 39 3.548233 2 C s
110 3.113442 4 C px 167 -2.388862 9 H s
45 -2.375489 2 C py 147 2.227815 7 H s
Vector 73 Occ=0.000000D+00 E= 6.402480D-01
MO Center= 1.5D-01, -6.8D-01, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.026558 2 C s 14 -16.294995 1 C s
39 10.346248 2 C s 109 -8.577373 4 C s
10 -6.981286 1 C s 177 -5.297771 10 H s
64 -4.924950 3 Cl s 105 -3.478465 4 C s
15 -3.147322 1 C px 178 -2.517292 10 H s
Vector 74 Occ=0.000000D+00 E= 6.668742D-01
MO Center= -3.3D-01, -3.0D-01, 7.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.573239 2 C s 109 -14.615263 4 C s
10 8.859358 1 C s 64 -7.552765 3 Cl s
157 -4.861314 8 H s 110 3.767307 4 C px
46 3.095692 2 C pz 45 -3.068501 2 C py
167 -2.964860 9 H s 63 2.737585 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.777787D-01
MO Center= 1.7D-01, -1.1D+00, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.647519 1 C s 43 -5.399195 2 C s
80 3.954670 3 Cl s 137 3.739488 6 H s
64 -3.550803 3 Cl s 39 3.463778 2 C s
44 3.397789 2 C px 46 -3.168171 2 C pz
127 -3.111114 5 H s 110 -2.908272 4 C px
Vector 76 Occ=0.000000D+00 E= 6.946422D-01
MO Center= 1.7D-01, -7.2D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.964858 2 C s 105 -10.495595 4 C s
109 9.248266 4 C s 80 -8.139995 3 Cl s
107 -5.233673 4 C py 10 5.023085 1 C s
41 -4.500954 2 C py 45 4.405521 2 C py
40 3.426804 2 C px 111 2.755699 4 C py
Vector 77 Occ=0.000000D+00 E= 7.322969D-01
MO Center= -3.3D-01, -5.8D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.214537 2 C s 80 -11.576654 3 Cl s
109 -10.806150 4 C s 39 -7.600484 2 C s
14 5.012620 1 C s 46 4.892463 2 C pz
64 4.644757 3 Cl s 157 -3.552113 8 H s
35 3.121374 2 C s 105 3.044996 4 C s
Vector 78 Occ=0.000000D+00 E= 7.416638D-01
MO Center= -4.8D-01, -6.0D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.997142 2 C s 39 -15.750280 2 C s
14 -10.841390 1 C s 10 10.566872 1 C s
109 -8.211968 4 C s 35 4.210969 2 C s
40 4.223935 2 C px 105 3.364495 4 C s
11 3.122705 1 C px 58 2.593015 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944200D-01
MO Center= -1.2D-01, -5.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.533239 2 C s 39 10.398646 2 C s
14 8.604074 1 C s 10 -4.406580 1 C s
105 -3.809105 4 C s 35 -2.884250 2 C s
110 2.103324 4 C px 80 2.090038 3 Cl s
11 -1.955035 1 C px 109 1.920705 4 C s
Vector 80 Occ=0.000000D+00 E= 8.067341D-01
MO Center= -3.4D-01, -6.7D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.323380 1 C s 43 -2.889106 2 C s
39 2.725966 2 C s 106 -2.514190 4 C px
109 2.443481 4 C s 12 2.136581 1 C py
136 1.983221 6 H s 105 -1.627342 4 C s
147 -1.578757 7 H s 40 1.531776 2 C px
Vector 81 Occ=0.000000D+00 E= 8.601340D-01
MO Center= -4.3D-01, -3.9D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.202246 1 C s 39 -4.975163 2 C s
14 -4.592255 1 C s 43 3.901778 2 C s
105 -3.574008 4 C s 64 2.970767 3 Cl s
109 1.853602 4 C s 6 -1.829843 1 C s
11 1.572826 1 C px 101 1.334803 4 C s
Vector 82 Occ=0.000000D+00 E= 8.737660D-01
MO Center= 8.9D-02, 2.4D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.397526 2 C s 64 7.347906 3 Cl s
39 -5.325192 2 C s 80 -4.846032 3 Cl s
63 -2.752284 3 Cl s 105 -1.702450 4 C s
90 -1.680873 3 Cl dxx 93 -1.499329 3 Cl dyy
35 1.390823 2 C s 83 1.390779 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.105529D-01
MO Center= -2.1D-01, -8.7D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.781855 4 C px 40 -1.489119 2 C px
136 -1.459103 6 H s 110 -1.428269 4 C px
44 1.387586 2 C px 108 -1.213353 4 C pz
128 -1.206031 5 H s 138 1.154335 6 H s
14 1.024446 1 C s 80 -1.003155 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.557696D-01
MO Center= -5.2D-01, -9.5D-01, -7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.350450 1 C s 43 -2.922308 2 C s
109 2.570438 4 C s 39 -2.305724 2 C s
40 1.963748 2 C px 106 -1.951397 4 C px
136 1.166792 6 H s 44 -1.078070 2 C px
11 0.946275 1 C px 14 -0.865560 1 C s
Vector 85 Occ=0.000000D+00 E= 9.713795D-01
MO Center= 3.3D-01, -1.2D+00, -2.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.801291 2 C s 109 -6.079961 4 C s
105 3.916508 4 C s 10 -3.779991 1 C s
39 -3.319581 2 C s 42 -3.090949 2 C pz
80 -2.743067 3 Cl s 64 2.673208 3 Cl s
46 1.564467 2 C pz 41 1.540957 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011255D+00
MO Center= -5.0D-01, -3.8D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.335663 2 C pz 39 3.773648 2 C s
40 -3.214266 2 C px 41 -2.999188 2 C py
105 -2.782328 4 C s 176 2.572636 10 H s
177 2.122455 10 H s 106 1.993109 4 C px
43 -1.809962 2 C s 13 -1.785730 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.046881D+00
MO Center= -3.9D-01, -6.9D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.489686 3 Cl s 10 -3.655024 1 C s
43 -3.487207 2 C s 105 -2.684859 4 C s
39 2.514203 2 C s 41 -2.155714 2 C py
46 -2.019317 2 C pz 110 -1.775959 4 C px
6 1.661480 1 C s 14 1.612692 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057272D+00
MO Center= 1.3D-02, -6.1D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.854511 2 C s 64 -5.472425 3 Cl s
14 3.217709 1 C s 43 -2.449264 2 C s
35 -2.273414 2 C s 109 2.050584 4 C s
63 1.797215 3 Cl s 58 -1.721560 2 C dzz
177 -1.604699 10 H s 46 -1.490585 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.084932D+00
MO Center= -7.0D-01, -4.4D-01, -5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.444470 4 C s 43 5.020076 2 C s
39 4.332345 2 C s 107 -1.793965 4 C py
12 -1.778804 1 C py 109 -1.772777 4 C s
101 1.551239 4 C s 14 -1.424855 1 C s
80 -1.423938 3 Cl s 146 1.243647 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108780D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.888312 4 C s 41 -2.419184 2 C py
14 -2.132704 1 C s 12 1.967718 1 C py
64 -1.902865 3 Cl s 40 1.793459 2 C px
105 -1.585997 4 C s 39 1.525464 2 C s
146 -1.420109 7 H s 10 1.363505 1 C s
Vector 91 Occ=0.000000D+00 E= 1.160580D+00
MO Center= -9.7D-01, -3.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.888799 1 C pz 42 -3.684484 2 C pz
10 3.191857 1 C s 43 -2.597583 2 C s
41 -2.171809 2 C py 39 -1.836754 2 C s
166 1.713278 9 H s 14 1.672412 1 C s
12 1.635896 1 C py 64 1.534521 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186132D+00
MO Center= -9.6D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.758230 2 C s 39 7.076470 2 C s
14 -4.888329 1 C s 10 -4.485699 1 C s
64 -3.708671 3 Cl s 105 -3.057603 4 C s
109 -2.653870 4 C s 44 -2.474618 2 C px
27 2.182403 1 C dyy 6 2.083233 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201927D+00
MO Center= -4.5D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.378943 2 C s 109 -4.592573 4 C s
41 4.037910 2 C py 105 -3.745331 4 C s
101 3.270420 4 C s 46 3.020206 2 C pz
64 -2.791529 3 Cl s 119 2.744602 4 C dxx
80 -2.602913 3 Cl s 45 -2.519147 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218365D+00
MO Center= -1.8D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.472530 2 C s 14 3.297325 1 C s
43 -3.039700 2 C s 10 -2.846902 1 C s
42 2.355815 2 C pz 64 -2.273904 3 Cl s
35 -1.671109 2 C s 6 1.442952 1 C s
101 -1.437577 4 C s 121 1.383929 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237845D+00
MO Center= -5.1D-01, -7.1D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.998116 4 C s 43 -3.812203 2 C s
101 -3.676974 4 C s 10 -2.979991 1 C s
119 -2.625378 4 C dxx 46 -2.601150 2 C pz
124 -2.579942 4 C dzz 12 -1.733478 1 C py
6 1.664250 1 C s 80 1.655905 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.270142D+00
MO Center= -3.2D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.555930 2 C s 105 -10.089100 4 C s
39 9.875057 2 C s 14 -4.375455 1 C s
107 -4.034805 4 C py 10 -3.497587 1 C s
64 -2.547859 3 Cl s 101 2.513939 4 C s
80 -2.432678 3 Cl s 42 2.276259 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285068D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.209114 1 C s 11 3.802349 1 C px
109 3.727189 4 C s 105 -3.662550 4 C s
6 -3.307806 1 C s 29 -3.097609 1 C dzz
40 2.815894 2 C px 43 -2.443854 2 C s
27 -2.425544 1 C dyy 157 -1.785509 8 H s
Vector 98 Occ=0.000000D+00 E= 1.318439D+00
MO Center= -2.7D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.344360 2 C px 43 -4.011035 2 C s
10 3.254613 1 C s 109 2.990457 4 C s
11 2.430716 1 C px 24 2.022620 1 C dxx
107 -1.871158 4 C py 105 -1.768774 4 C s
127 -1.757639 5 H s 110 -1.665994 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339549D+00
MO Center= -8.8D-01, -4.9D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.147759 4 C s 41 3.234471 2 C py
43 -3.037634 2 C s 64 -2.793371 3 Cl s
14 2.640555 1 C s 80 2.612841 3 Cl s
107 2.475499 4 C py 10 -2.292358 1 C s
44 2.150908 2 C px 40 -1.948697 2 C px
Vector 100 Occ=0.000000D+00 E= 1.344847D+00
MO Center= -6.5D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.622287 2 C s 39 -7.196173 2 C s
109 -6.293825 4 C s 105 3.570713 4 C s
14 -3.436206 1 C s 35 2.793801 2 C s
58 2.784557 2 C dzz 41 2.037389 2 C py
10 -1.966739 1 C s 45 -1.912523 2 C py
Vector 101 Occ=0.000000D+00 E= 1.386526D+00
MO Center= -8.1D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.812295 1 C s 40 -2.827657 2 C px
39 -2.337507 2 C s 119 2.340302 4 C dxx
136 -2.209560 6 H s 10 -2.064158 1 C s
101 2.060869 4 C s 43 -1.913788 2 C s
122 1.599271 4 C dyy 11 1.543559 1 C px
Vector 102 Occ=0.000000D+00 E= 1.403751D+00
MO Center= -3.2D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.537159 1 C s 39 3.446923 2 C s
6 -3.170295 1 C s 24 -2.778294 1 C dxx
40 -2.204289 2 C px 27 -2.075142 1 C dyy
146 2.057939 7 H s 43 -1.830082 2 C s
29 -1.757452 1 C dzz 57 -1.678231 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433712D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.589463 2 C s 10 -3.237769 1 C s
146 -3.054462 7 H s 101 2.466743 4 C s
27 2.432283 1 C dyy 80 -2.389752 3 Cl s
6 2.364864 1 C s 14 -2.298030 1 C s
119 2.287240 4 C dxx 39 -2.272186 2 C s
Vector 104 Occ=0.000000D+00 E= 1.456456D+00
MO Center= -1.1D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.113150 2 C s 39 -6.493454 2 C s
109 -3.490624 4 C s 40 3.184253 2 C px
56 2.890378 2 C dyy 14 -2.720270 1 C s
6 2.702234 1 C s 35 2.592203 2 C s
24 2.558165 1 C dxx 29 2.556296 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.476616D+00
MO Center= -4.2D-01, -1.6D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.097738 2 C s 109 -7.429451 4 C s
39 5.911802 2 C s 177 -3.821415 10 H s
14 -3.527569 1 C s 80 -3.029811 3 Cl s
10 -2.229762 1 C s 28 -1.737192 1 C dyz
26 1.507798 1 C dxz 40 -1.461829 2 C px
Vector 106 Occ=0.000000D+00 E= 1.495558D+00
MO Center= -6.5D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.015595 2 C s 43 -7.224012 2 C s
109 5.552579 4 C s 10 -3.477469 1 C s
35 -3.041519 2 C s 105 -3.031047 4 C s
137 -2.417687 6 H s 53 -2.168176 2 C dxx
106 2.111573 4 C px 167 2.112273 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499871D+00
MO Center= -7.0D-01, -8.1D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.358970 4 C s 156 3.449960 8 H s
166 -2.970976 9 H s 13 -2.850975 1 C pz
109 -2.778442 4 C s 126 2.703209 5 H s
28 2.653561 1 C dyz 176 -2.469455 10 H s
122 -2.225897 4 C dyy 101 -1.969403 4 C s
Vector 108 Occ=0.000000D+00 E= 1.513762D+00
MO Center= -6.9D-01, -3.9D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.389615 1 C s 6 -5.409160 1 C s
29 -4.895419 1 C dzz 14 -4.086405 1 C s
39 -3.784882 2 C s 27 -3.450896 1 C dyy
24 -3.387526 1 C dxx 166 3.384396 9 H s
156 2.811400 8 H s 12 2.180760 1 C py
Vector 109 Occ=0.000000D+00 E= 1.537271D+00
MO Center= -7.5D-02, -1.2D+00, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.357069 2 C s 39 -7.877659 2 C s
10 6.757979 1 C s 35 3.578081 2 C s
6 -3.401304 1 C s 80 -3.333578 3 Cl s
14 -3.114265 1 C s 105 3.122248 4 C s
58 3.076978 2 C dzz 56 2.943115 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584946D+00
MO Center= -3.3D-01, -6.5D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.065671 4 C s 109 -6.749778 4 C s
43 6.195439 2 C s 39 -5.947987 2 C s
10 3.852621 1 C s 14 2.637376 1 C s
124 -2.617523 4 C dzz 26 -2.569638 1 C dxz
157 -2.426643 8 H s 53 2.354584 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.597760D+00
MO Center= -5.7D-01, -5.3D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.900716 2 C s 10 -7.162474 1 C s
43 -4.270471 2 C s 109 3.874939 4 C s
56 -3.224597 2 C dyy 35 -3.019583 2 C s
58 -2.969702 2 C dzz 53 -2.640260 2 C dxx
105 -2.245614 4 C s 14 -2.107418 1 C s
Vector 112 Occ=0.000000D+00 E= 1.621486D+00
MO Center= -8.3D-01, -4.3D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.159927 2 C s 105 -6.892472 4 C s
10 6.120216 1 C s 176 -3.035728 10 H s
55 -2.622871 2 C dxz 80 -2.604236 3 Cl s
157 -2.483768 8 H s 109 -2.462001 4 C s
177 -2.452465 10 H s 39 2.347243 2 C s
Vector 113 Occ=0.000000D+00 E= 1.635486D+00
MO Center= -9.7D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.477166 2 C s 14 10.186237 1 C s
43 -9.073566 2 C s 35 -5.834929 2 C s
58 -4.763847 2 C dzz 176 4.441131 10 H s
105 -3.982469 4 C s 56 -3.673469 2 C dyy
6 3.552987 1 C s 53 -3.250305 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.737499D+00
MO Center= -2.8D-01, -7.6D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.090299 3 Cl s 136 -5.266698 6 H s
10 4.617872 1 C s 119 4.372535 4 C dxx
109 4.247257 4 C s 6 -3.507535 1 C s
27 -3.377415 1 C dyy 101 2.940091 4 C s
146 2.864714 7 H s 176 2.734879 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762368D+00
MO Center= -1.4D-01, -4.7D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.109556 2 C s 80 -5.038079 3 Cl s
14 4.787891 1 C s 126 -4.267735 5 H s
64 3.963893 3 Cl s 6 3.431603 1 C s
54 3.393441 2 C dxy 101 3.107930 4 C s
123 -3.040007 4 C dyz 53 -2.694226 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.833630D+00
MO Center= 2.6D-01, 3.3D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.382276 3 Cl s 39 -5.762114 2 C s
80 -5.127015 3 Cl s 90 -4.342537 3 Cl dxx
93 -4.335933 3 Cl dyy 95 -4.349038 3 Cl dzz
35 3.035555 2 C s 53 2.845568 2 C dxx
136 2.706129 6 H s 101 -2.550517 4 C s
Vector 117 Occ=0.000000D+00 E= 2.356967D+00
MO Center= 3.6D-01, 8.3D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.053973 4 C s 14 -1.646837 1 C s
74 -1.631169 3 Cl px 71 1.462701 3 Cl px
75 1.231588 3 Cl py 43 -1.209299 2 C s
72 -1.112648 3 Cl py 77 0.955387 3 Cl px
78 -0.797430 3 Cl py 44 -0.729826 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372965D+00
MO Center= 4.5D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.587559 2 C s 39 -2.687801 2 C s
76 1.586852 3 Cl pz 73 -1.426193 3 Cl pz
80 -1.264156 3 Cl s 109 -1.245636 4 C s
74 -1.199133 3 Cl px 14 -1.109593 1 C s
10 1.083315 1 C s 71 1.062057 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.457794D+00
MO Center= 4.1D-01, 8.1D-01, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.288331 2 C s 39 2.920762 2 C s
14 -2.304133 1 C s 10 -1.842680 1 C s
105 -1.827678 4 C s 109 -1.500220 4 C s
85 1.169822 3 Cl dxy 6 0.827249 1 C s
86 -0.790923 3 Cl dxz 176 -0.773757 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478345D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.144167 2 C s 105 -1.894290 4 C s
109 -1.739388 4 C s 10 1.679627 1 C s
14 1.226238 1 C s 80 -1.056743 3 Cl s
107 -0.885210 4 C py 46 0.879102 2 C pz
40 0.817591 2 C px 86 -0.797741 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492732D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.101677 3 Cl s 75 1.556590 3 Cl py
42 1.332245 2 C pz 109 -1.310918 4 C s
76 1.277201 3 Cl pz 72 -1.172682 3 Cl py
39 1.145268 2 C s 45 -1.074385 2 C py
73 -0.939965 3 Cl pz 46 -0.908807 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542736D+00
MO Center= 5.8D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.822167 2 C s 40 -1.544445 2 C px
10 -1.458109 1 C s 86 1.093003 3 Cl dxz
156 1.091381 8 H s 101 1.076848 4 C s
43 1.054694 2 C s 126 -1.007696 5 H s
136 -1.007831 6 H s 146 0.957728 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589784D+00
MO Center= 3.8D-01, 6.6D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.994522 2 C s 14 2.734868 1 C s
39 2.722877 2 C s 109 1.796593 4 C s
41 -1.230500 2 C py 46 1.146532 2 C pz
80 -0.952077 3 Cl s 177 0.945939 10 H s
126 0.938358 5 H s 105 -0.880515 4 C s
Vector 124 Occ=0.000000D+00 E= 2.649259D+00
MO Center= -1.0D+00, -2.1D-01, -5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.859814 2 C s 39 -2.766097 2 C s
176 2.769136 10 H s 146 -2.632773 7 H s
109 -2.268933 4 C s 156 2.170352 8 H s
13 -1.974065 1 C pz 42 1.671639 2 C pz
166 -1.552339 9 H s 14 -1.500730 1 C s
Vector 125 Occ=0.000000D+00 E= 2.740577D+00
MO Center= 1.8D-01, 1.5D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.340749 3 Cl s 43 -3.746781 2 C s
39 -3.097275 2 C s 14 1.990498 1 C s
136 -1.969894 6 H s 94 1.398213 3 Cl dyz
166 1.404421 9 H s 42 -1.315099 2 C pz
90 -1.297099 3 Cl dxx 88 -1.141337 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754059D+00
MO Center= -2.0D-01, -4.5D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.627509 3 Cl s 109 4.387254 4 C s
43 -2.883323 2 C s 136 2.753801 6 H s
166 -2.736112 9 H s 39 -1.679865 2 C s
41 -1.486491 2 C py 45 1.457150 2 C py
63 -1.449885 3 Cl s 90 -1.269197 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.792897D+00
MO Center= 9.7D-02, -1.4D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.054606 5 H s 109 2.080920 4 C s
128 -1.504995 5 H s 101 -1.441796 4 C s
125 -1.318769 5 H s 108 -1.301561 4 C pz
14 1.278119 1 C s 43 -1.202081 2 C s
110 -1.161123 4 C px 166 1.062894 9 H s
Vector 128 Occ=0.000000D+00 E= 2.858037D+00
MO Center= -2.7D-01, -4.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.036286 7 H s 136 2.947685 6 H s
43 2.787722 2 C s 14 -2.484374 1 C s
12 1.847404 1 C py 106 -1.754305 4 C px
39 -1.558558 2 C s 10 1.185630 1 C s
110 1.180843 4 C px 16 -1.079783 1 C py
Vector 129 Occ=0.000000D+00 E= 2.890293D+00
MO Center= 2.3D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.909857 10 H s 10 -2.439997 1 C s
14 1.855590 1 C s 166 1.580370 9 H s
126 -1.194548 5 H s 40 -1.169997 2 C px
104 1.174869 4 C pz 57 0.916654 2 C dyz
136 0.918434 6 H s 184 0.858209 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.938826D+00
MO Center= -1.8D-01, -3.8D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.375381 10 H s 156 -2.289230 8 H s
42 2.023605 2 C pz 136 -2.021770 6 H s
35 -1.665835 2 C s 41 -1.643048 2 C py
106 1.547544 4 C px 178 -1.467979 10 H s
105 -1.392786 4 C s 46 -1.341048 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.992991D+00
MO Center= -3.8D-01, -9.4D-01, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.193851 1 C s 43 -5.186290 2 C s
166 2.808635 9 H s 156 2.083039 8 H s
126 2.006035 5 H s 101 -1.974167 4 C s
109 1.962351 4 C s 136 1.905795 6 H s
6 -1.819466 1 C s 146 1.542396 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047885D+00
MO Center= -5.1D-01, -6.8D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.835612 8 H s 10 2.719310 1 C s
126 1.869901 5 H s 166 -1.470007 9 H s
105 -1.329326 4 C s 106 0.984386 4 C px
43 0.960572 2 C s 164 0.936733 8 H pz
123 0.888909 4 C dyz 36 0.870469 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155687D+00
MO Center= -5.5D-01, -5.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.544314 7 H s 136 1.690557 6 H s
10 -1.478519 1 C s 43 -1.330156 2 C s
12 -1.238756 1 C py 105 -1.114787 4 C s
109 1.032273 4 C s 25 0.781746 1 C dxy
120 0.780714 4 C dxy 8 -0.714204 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211724D+00
MO Center= -1.2D+00, -4.7D-01, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.774458 2 C s 166 -2.298478 9 H s
156 1.415812 8 H s 28 1.322936 1 C dyz
13 -1.267728 1 C pz 176 1.188783 10 H s
26 1.119336 1 C dxz 80 -0.992597 3 Cl s
17 0.878653 1 C pz 42 0.868037 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.251387D+00
MO Center= -9.6D-01, -4.0D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.213813 2 C s 109 -1.752504 4 C s
156 1.552026 8 H s 14 -1.410759 1 C s
39 -1.342376 2 C s 146 -1.184879 7 H s
26 0.947617 1 C dxz 126 0.952063 5 H s
176 -0.920688 10 H s 58 0.901159 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.331890D+00
MO Center= 1.8D-01, -1.4D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.976030 2 C s 10 1.857891 1 C s
126 -1.751072 5 H s 121 -1.163032 4 C dxz
146 -1.096455 7 H s 115 1.021207 4 C dxz
105 0.971491 4 C s 166 -0.911201 9 H s
120 0.848994 4 C dxy 119 -0.814494 4 C dxx
Vector 137 Occ=0.000000D+00 E= 3.351792D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.337474 1 C s 39 -1.977246 2 C s
120 -1.689430 4 C dxy 40 1.434299 2 C px
109 1.097002 4 C s 114 1.096611 4 C dxy
106 -1.026844 4 C px 176 -0.944858 10 H s
42 -0.930679 2 C pz 123 0.932751 4 C dyz
Vector 138 Occ=0.000000D+00 E= 3.387924D+00
MO Center= -1.5D-02, -3.8D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.992120 2 C s 109 -2.371480 4 C s
35 1.830626 2 C s 10 -1.779850 1 C s
41 -1.750885 2 C py 53 1.658686 2 C dxx
40 -1.621502 2 C px 64 1.615011 3 Cl s
101 -1.590376 4 C s 126 1.529323 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423506D+00
MO Center= -7.1D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.922519 1 C s 39 -3.498940 2 C s
11 2.512270 1 C px 6 -2.478563 1 C s
40 1.938077 2 C px 146 1.930099 7 H s
29 -1.888867 1 C dzz 43 -1.869596 2 C s
109 1.848641 4 C s 27 -1.776666 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.447897D+00
MO Center= 1.3D-01, -1.2D+00, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.024816 4 C s 10 -1.984574 1 C s
39 -1.598838 2 C s 109 -1.348304 4 C s
137 1.288953 6 H s 42 -1.213269 2 C pz
126 -1.049066 5 H s 110 -0.983481 4 C px
136 -0.899359 6 H s 138 0.868830 6 H s
Vector 141 Occ=0.000000D+00 E= 3.488195D+00
MO Center= -1.1D-01, -9.2D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.265676 1 C s 109 1.248414 4 C s
27 1.095646 1 C dyy 146 -1.098575 7 H s
53 -1.044910 2 C dxx 105 0.944447 4 C s
156 -0.941847 8 H s 43 -0.934479 2 C s
24 0.833875 1 C dxx 35 -0.782972 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516753D+00
MO Center= -5.9D-01, -6.1D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.427565 2 C pz 43 -2.357002 2 C s
109 2.092137 4 C s 176 1.924017 10 H s
101 -1.633462 4 C s 41 -1.620748 2 C py
136 1.540074 6 H s 40 1.463932 2 C px
11 1.335401 1 C px 10 1.275770 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530170D+00
MO Center= -5.5D-01, -4.9D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.305804 2 C s 10 -3.344489 1 C s
40 -2.777680 2 C px 43 -2.430450 2 C s
11 -2.185488 1 C px 14 1.543242 1 C s
105 -1.493161 4 C s 24 -1.256553 1 C dxx
26 -1.208842 1 C dxz 36 -1.135166 2 C px
Vector 144 Occ=0.000000D+00 E= 3.541613D+00
MO Center= -7.1D-01, -4.9D-01, -4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.546070 2 C py 57 1.471648 2 C dyz
136 -1.425121 6 H s 25 -1.330391 1 C dxy
12 -1.296888 1 C py 101 1.276572 4 C s
43 1.201255 2 C s 28 1.068516 1 C dyz
42 1.059322 2 C pz 176 1.037092 10 H s
Vector 145 Occ=0.000000D+00 E= 3.569949D+00
MO Center= -8.5D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.000971 8 H s 9 -1.774333 1 C pz
57 1.754687 2 C dyz 105 -1.625847 4 C s
10 1.234342 1 C s 109 1.180021 4 C s
176 1.142742 10 H s 126 -1.010561 5 H s
40 1.005530 2 C px 164 -0.989161 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.597895D+00
MO Center= -1.5D-01, -5.6D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.250149 2 C s 109 3.052976 4 C s
43 -2.729270 2 C s 105 -2.071208 4 C s
41 -1.735851 2 C py 176 1.705918 10 H s
58 -1.519900 2 C dzz 42 1.476144 2 C pz
45 1.378085 2 C py 54 1.357790 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.649693D+00
MO Center= -2.0D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865896 2 C s 105 -2.823827 4 C s
55 2.734010 2 C dxz 176 2.525882 10 H s
156 2.220176 8 H s 109 1.905382 4 C s
54 -1.779358 2 C dxy 6 -1.697399 1 C s
107 -1.644940 4 C py 166 1.523011 9 H s
Vector 148 Occ=0.000000D+00 E= 3.667762D+00
MO Center= -1.7D-01, -6.3D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.555138 2 C s 105 -3.162349 4 C s
39 2.724900 2 C s 6 2.582305 1 C s
176 -2.563623 10 H s 14 -2.381398 1 C s
107 -2.352861 4 C py 40 2.242584 2 C px
166 -1.986335 9 H s 35 1.924059 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691675D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.109563 8 H s 9 2.893624 1 C pz
166 2.717374 9 H s 13 2.317015 1 C pz
28 -2.228858 1 C dyz 39 2.119698 2 C s
176 2.063157 10 H s 43 1.889164 2 C s
57 1.877889 2 C dyz 105 -1.873435 4 C s
Vector 150 Occ=0.000000D+00 E= 3.714751D+00
MO Center= -8.6D-01, -4.6D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.206263 7 H s 8 -2.772889 1 C py
166 -2.481019 9 H s 126 -2.438559 5 H s
12 -2.067315 1 C py 43 1.727024 2 C s
55 1.661199 2 C dxz 28 1.553594 1 C dyz
25 1.526509 1 C dxy 109 -1.237871 4 C s
Vector 151 Occ=0.000000D+00 E= 3.734684D+00
MO Center= -1.8D-01, -7.1D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.412745 2 C s 14 -3.605083 1 C s
109 -3.243493 4 C s 101 3.116270 4 C s
136 -2.901073 6 H s 119 2.643193 4 C dxx
126 -2.472242 5 H s 176 -2.042132 10 H s
58 1.790517 2 C dzz 54 1.706119 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.814025D+00
MO Center= -1.5D+00, -5.1D-01, -6.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.194723 7 H s 120 -1.050431 4 C dxy
54 -0.997214 2 C dxy 136 -0.961169 6 H s
102 0.820742 4 C px 119 0.754651 4 C dxx
126 0.655824 5 H s 14 0.652401 1 C s
8 -0.635180 1 C py 27 -0.612807 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.847774D+00
MO Center= -3.5D-01, -1.1D+00, -2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.848667 6 H s 102 -2.561239 4 C px
120 2.230419 4 C dxy 146 -2.083223 7 H s
123 -1.827792 4 C dyz 119 -1.776187 4 C dxx
126 -1.690865 5 H s 109 1.641418 4 C s
39 1.394326 2 C s 43 -1.391581 2 C s
Vector 154 Occ=0.000000D+00 E= 3.946451D+00
MO Center= -6.0D-01, -1.1D+00, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.568832 2 C s 136 0.923210 6 H s
39 0.844803 2 C s 176 -0.834627 10 H s
14 -0.825648 1 C s 25 -0.825765 1 C dxy
102 -0.729032 4 C px 119 -0.699481 4 C dxx
8 0.618429 1 C py 129 0.535315 5 H px
Vector 155 Occ=0.000000D+00 E= 3.978383D+00
MO Center= -6.9D-01, -6.6D-01, -6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.757336 1 C s 109 -1.580151 4 C s
11 -1.460304 1 C px 136 -1.161544 6 H s
57 1.128462 2 C dyz 105 1.129469 4 C s
157 -1.121777 8 H s 40 -1.101493 2 C px
46 1.052586 2 C pz 110 1.040144 4 C px
Vector 156 Occ=0.000000D+00 E= 4.007241D+00
MO Center= 7.1D-01, -1.8D+00, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.973610 2 C s 39 1.602543 2 C s
109 -1.018781 4 C s 80 -0.990251 3 Cl s
10 -0.980659 1 C s 64 -0.900533 3 Cl s
141 0.841915 6 H pz 144 -0.744014 6 H pz
108 0.629778 4 C pz 127 -0.615087 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021598D+00
MO Center= 2.9D-01, -1.6D+00, -1.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.915610 2 C s 14 -1.152587 1 C s
80 -1.004134 3 Cl s 39 -0.945969 2 C s
121 -0.884777 4 C dxz 44 -0.717655 2 C px
109 -0.704208 4 C s 136 -0.618875 6 H s
46 0.604286 2 C pz 120 -0.604237 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.046060D+00
MO Center= -6.5D-01, -5.7D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.229130 2 C pz 136 1.130413 6 H s
176 1.061348 10 H s 105 -0.887139 4 C s
177 0.817995 10 H s 39 0.797393 2 C s
119 -0.800398 4 C dxx 46 0.780558 2 C pz
64 -0.741933 3 Cl s 35 -0.703974 2 C s
Vector 159 Occ=0.000000D+00 E= 4.060120D+00
MO Center= -1.1D+00, -5.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.320095 1 C s 43 -2.107472 2 C s
11 -1.183134 1 C px 39 -1.092563 2 C s
44 1.007529 2 C px 105 1.010422 4 C s
147 -0.867702 7 H s 64 0.842648 3 Cl s
126 -0.835994 5 H s 106 -0.795507 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097247D+00
MO Center= -3.0D-01, -1.2D-01, -9.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.158842 2 C s 39 -1.720256 2 C s
41 1.486043 2 C py 105 1.347344 4 C s
14 -1.174329 1 C s 40 1.082374 2 C px
136 -0.984233 6 H s 64 -0.840625 3 Cl s
166 0.813519 9 H s 119 0.763542 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118443D+00
MO Center= -6.8D-01, -7.2D-01, -6.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.736189 2 C s 105 -1.303786 4 C s
13 1.039471 1 C pz 107 -0.962911 4 C py
14 0.919602 1 C s 101 0.846459 4 C s
157 -0.724001 8 H s 151 0.691681 7 H pz
154 -0.678278 7 H pz 35 -0.586485 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135612D+00
MO Center= -1.8D-01, -5.7D-02, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.104543 4 C s 41 1.494101 2 C py
42 -1.073908 2 C pz 10 -1.053577 1 C s
182 0.991728 10 H px 40 -0.976615 2 C px
179 -0.935315 10 H px 39 -0.862378 2 C s
107 0.856113 4 C py 43 -0.751724 2 C s
Vector 163 Occ=0.000000D+00 E= 4.148873D+00
MO Center= -1.3D+00, -3.9D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.047936 1 C py 43 0.883711 2 C s
39 -0.855154 2 C s 28 0.842822 1 C dyz
163 -0.804905 8 H py 160 0.795121 8 H py
14 -0.749364 1 C s 41 -0.745808 2 C py
13 0.721994 1 C pz 10 0.695001 1 C s
Vector 164 Occ=0.000000D+00 E= 4.196946D+00
MO Center= -5.8D-01, -1.2D+00, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.888325 2 C s 105 -2.221021 4 C s
107 -1.438624 4 C py 10 -1.334841 1 C s
106 1.091700 4 C px 12 1.077502 1 C py
41 -0.929752 2 C py 35 -0.915725 2 C s
43 0.869379 2 C s 40 -0.815420 2 C px
Vector 165 Occ=0.000000D+00 E= 4.290082D+00
MO Center= -7.7D-01, -8.3D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.828216 2 C s 105 -2.483333 4 C s
10 -2.322538 1 C s 11 -1.478956 1 C px
126 1.400936 5 H s 121 1.236643 4 C dxz
103 1.052023 4 C py 43 0.880756 2 C s
55 -0.799453 2 C dxz 40 0.790143 2 C px
Vector 166 Occ=0.000000D+00 E= 4.309094D+00
MO Center= -9.0D-01, -6.1D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.468021 2 C s 39 2.466509 2 C s
136 2.191002 6 H s 109 -2.033673 4 C s
64 -1.970788 3 Cl s 14 1.826109 1 C s
105 -1.550196 4 C s 119 -1.514880 4 C dxx
10 1.327603 1 C s 146 -1.270946 7 H s
Vector 167 Occ=0.000000D+00 E= 4.567408D+00
MO Center= -2.7D-01, -6.6D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.257540 2 C s 64 3.724842 3 Cl s
80 -3.548301 3 Cl s 14 2.488025 1 C s
63 2.210272 3 Cl s 93 -1.492941 3 Cl dyy
95 -1.461065 3 Cl dzz 90 -1.417593 3 Cl dxx
62 -1.217240 3 Cl s 84 -1.071606 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.609297D+00
MO Center= 4.0D-01, 7.0D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.713843 3 Cl s 63 6.557867 3 Cl s
90 -4.153507 3 Cl dxx 93 -4.087027 3 Cl dyy
95 -4.072881 3 Cl dzz 43 -3.830563 2 C s
109 3.641802 4 C s 62 -3.540169 3 Cl s
84 -3.073346 3 Cl dxx 87 -3.084372 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837209D+00
MO Center= -2.1D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.760663 2 C s 36 -1.533703 2 C px
7 -1.347713 1 C px 80 -1.264714 3 Cl s
40 -1.060032 2 C px 39 -0.974983 2 C s
64 0.957767 3 Cl s 24 -0.915939 1 C dxx
14 -0.911176 1 C s 103 0.909944 4 C py
Vector 170 Occ=0.000000D+00 E= 4.969273D+00
MO Center= -4.4D-03, -9.0D-01, -4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.765737 2 C s 14 -1.817229 1 C s
103 -1.199815 4 C py 109 -1.151645 4 C s
37 -1.110079 2 C py 101 -0.954876 4 C s
56 0.949209 2 C dyy 38 0.924924 2 C pz
10 0.883604 1 C s 177 -0.854209 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999184D+00
MO Center= 2.3D-01, -1.2D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.144024 4 C px 102 1.077359 4 C px
137 1.063873 6 H s 46 -0.931364 2 C pz
139 0.875237 6 H px 138 0.759488 6 H s
156 -0.699725 8 H s 127 -0.688461 5 H s
9 0.680663 1 C pz 178 -0.669596 10 H s
Vector 172 Occ=0.000000D+00 E= 5.036295D+00
MO Center= -1.3D+00, -7.5D-01, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.282324 9 H s 9 1.155914 1 C pz
22 -1.109521 1 C dyz 126 -1.092369 5 H s
64 -0.982739 3 Cl s 109 -0.934195 4 C s
176 0.917397 10 H s 8 0.904418 1 C py
55 0.904224 2 C dxz 57 0.721869 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.051329D+00
MO Center= -1.4D+00, -2.0D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.604274 2 C s 109 -2.300747 4 C s
8 1.283942 1 C py 146 -1.236878 7 H s
54 1.052777 2 C dxy 39 -0.875428 2 C s
9 -0.848281 1 C pz 14 -0.849613 1 C s
150 0.827996 7 H py 19 -0.749325 1 C dxy
Vector 174 Occ=0.000000D+00 E= 8.711797D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.031977 2 C s 101 5.375673 4 C s
43 -4.200054 2 C s 35 3.896514 2 C s
105 3.460054 4 C s 116 -2.362216 4 C dyy
113 -2.349969 4 C dxx 118 -2.344802 4 C dzz
50 -2.264853 2 C dyy 56 -2.249804 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795565D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.091056 1 C s 6 5.880366 1 C s
39 3.607241 2 C s 105 -3.155085 4 C s
18 -2.815298 1 C dxx 21 -2.809753 1 C dyy
23 -2.817710 1 C dzz 27 -2.272253 1 C dyy
35 2.244172 2 C s 24 -2.214406 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840013D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.558275 2 C s 105 -5.062214 4 C s
10 -4.784977 1 C s 101 -3.820088 4 C s
35 3.536292 2 C s 6 -2.906047 1 C s
52 -2.004929 2 C dzz 50 -1.973779 2 C dyy
58 -1.975890 2 C dzz 47 -1.945039 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441539D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024641 3 Cl s 63 4.805933 3 Cl s
61 -3.153950 3 Cl s 84 -2.580074 3 Cl dxx
87 -2.582814 3 Cl dyy 89 -2.582514 3 Cl dzz
90 -2.009017 3 Cl dxx 93 -1.995330 3 Cl dyy
95 -1.995076 3 Cl dzz 80 -1.483587 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613708D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.466242 3 Cl pz 67 -2.445163 3 Cl pz
69 2.398461 3 Cl py 66 2.377722 3 Cl py
43 -1.777152 2 C s 73 1.757908 3 Cl pz
72 -1.706698 3 Cl py 109 1.186897 4 C s
76 -0.963190 3 Cl pz 75 0.932090 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616032D+01
MO Center= 4.9D-01, 9.6D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233634 3 Cl px 65 3.206449 3 Cl px
71 -2.305827 3 Cl px 74 1.263892 3 Cl px
70 -1.061421 3 Cl pz 67 -1.052613 3 Cl pz
73 0.758767 3 Cl pz 69 -0.621463 3 Cl py
66 -0.616299 3 Cl py 39 0.603023 2 C s
Vector 180 Occ=0.000000D+00 E= 2.723656D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.486661 3 Cl py 69 2.482962 3 Cl py
67 2.247754 3 Cl pz 70 2.244134 3 Cl pz
39 2.027809 2 C s 72 -1.930036 3 Cl py
73 -1.747809 3 Cl pz 75 1.397073 3 Cl py
43 -1.372831 2 C s 76 1.274058 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463222D+01
MO Center= 4.2D-01, -1.3D+00, -2.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.869863 4 C s 39 5.642593 2 C s
101 5.599116 4 C s 97 -3.948515 4 C s
43 -3.620575 2 C s 116 -2.399961 4 C dyy
118 -2.389876 4 C dzz 14 2.353479 1 C s
113 -2.364759 4 C dxx 96 2.242974 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496879D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.294524 1 C s 6 5.377204 1 C s
39 4.118716 2 C s 2 -4.053616 1 C s
105 -3.307369 4 C s 18 -2.478633 1 C dxx
24 -2.485495 1 C dxx 21 -2.446347 1 C dyy
23 -2.458003 1 C dzz 27 -2.403479 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535666D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.043594 2 C s 10 -5.703348 1 C s
105 -4.775051 4 C s 35 3.887633 2 C s
31 -3.757263 2 C s 43 -3.520014 2 C s
58 -2.901921 2 C dzz 53 -2.761431 2 C dxx
56 -2.769730 2 C dyy 109 2.668810 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.6D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764385 3 Cl s
59 -1.555374 3 Cl s 64 1.153910 3 Cl s
63 1.091538 3 Cl s 62 0.778540 3 Cl s
84 -0.619367 3 Cl dxx 87 -0.619897 3 Cl dyy
89 -0.619839 3 Cl dzz 90 -0.456004 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.986 0.986 0.965 0.991 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.994 0.990 0.972 0.984 0.796 0.746 0.983 0.893
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.874 0.906 0.917 0.692 0.583 0.628 0.867 0.613 0.949 0.733
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.693 0.934 0.962 0.914 0.993 0.974 0.988 0.990 0.968 0.925
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.938 0.992 0.962 0.964 0.994 0.994 0.983 0.992 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.987 0.950 0.939 0.927 0.984 0.847 0.843 0.839 0.810 0.680
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.704 0.976 0.977 0.794 0.795 0.971 0.983 0.997 0.997 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 0.989 0.993 0.985 0.970 0.955 0.994 0.965 0.958 0.990 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 0.993 0.996 0.994 0.986 0.991 0.990 0.996 0.992 0.965 0.964
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 0.998 0.997 0.994 0.998 0.887 0.896 0.948 0.945 0.946
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.936 0.965 0.982 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.988 0.985 0.977 0.814 0.804 0.972
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.963 0.995 0.993 0.973 0.956 0.958 0.962 0.874 0.890 0.900
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.835 0.923 0.965 0.931 0.943 0.928 0.848 0.879 0.982 0.966
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 155 158 159 160
overlap 0.963 0.995 0.992 0.985 0.695 0.982 0.699 0.966 0.991 0.946
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.924 0.990 0.973 0.973 0.826 0.827 0.967 0.978 0.977 0.730
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.733 0.939 0.964 0.957 0.932 0.931 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.01891888 y = 0.06511561 z = 0.22313762
moments of inertia (a.u.)
------------------
377.041663496580 -37.895452083749 -87.268716490882
-37.895452083749 307.058404212973 -112.626474378186
-87.268716490882 -112.626474378186 463.983404608344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.296537 0.999698 1.970781 -3.267016
1 0 1 0 -0.615046 2.422786 -0.103399 -2.934434
1 0 0 1 -0.550304 -2.738152 -2.970130 5.157979
2 2 0 0 -23.803882 -74.118307 -72.363601 122.678027
2 1 1 0 -0.586432 -7.273711 -9.563148 16.250427
2 1 0 1 -0.436763 -23.737375 -23.532406 46.833018
2 0 2 0 -24.781859 -92.494901 -82.158712 149.871754
2 0 1 1 -0.949290 -29.262912 -27.001466 55.315088
2 0 0 2 -24.614286 -45.736298 -43.609608 64.731620
Line search:
step= 1.00 grad=-2.3D-05 hess= 6.7D-06 energy= -578.048430 mode=downhill
new step= 1.71 predicted energy= -578.048434
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55626299 -0.30447305 -0.54836935
2 C 6.0000 -0.04286639 -0.29631999 -0.50663460
3 Cl 17.0000 0.48560990 0.96633312 0.75702012
4 C 6.0000 0.55815240 -1.58124364 -0.14074945
5 H 1.0000 0.03803876 -2.23333508 0.54557588
6 H 1.0000 1.59033306 -1.78822833 -0.37466365
7 H 1.0000 -1.94411413 0.67671601 -0.81345153
8 H 1.0000 -1.95638897 -0.58914288 0.42438450
9 H 1.0000 -1.89280319 -1.03234493 -1.28846823
10 H 1.0000 0.38224742 0.10225951 -1.42327930
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.1183682619
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3508255890 -2.8886972089 5.2249398226
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4170.6
Time prior to 1st pass: 4170.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484175049 -7.34D+02 4.40D-05 2.10D-05 4193.0
3.46D-05 1.47D-05
d= 0,ls=0.0,diis 2 -578.0484323759 -1.49D-05 1.22D-05 7.22D-07 4215.3
1.17D-05 1.08D-06
d= 0,ls=0.0,diis 3 -578.0484340168 -1.64D-06 6.14D-06 9.82D-08 4237.7
5.56D-06 2.55D-07
d= 0,ls=0.0,diis 4 -578.0484343501 -3.33D-07 3.44D-06 8.29D-08 4260.0
3.14D-06 1.01D-07
Total DFT energy = -578.048434350092
One electron energy = -1102.701317662235
Coulomb energy = 415.198891576102
Exchange-Corr. energy = -46.664376525853
Nuclear repulsion energy = 156.118368261893
Numeric. integr. density = 40.999991645716
Total iterative time = 89.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026533D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061565D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453161 2 C s
39 0.072681 2 C s 43 -0.026885 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056960D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453598 4 C s
105 0.048896 4 C s 101 0.031525 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054753D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453582 1 C s
10 0.052864 1 C s 6 0.030864 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794963D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498406 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521179D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.932612 3 Cl py 67 0.775268 3 Cl pz
69 0.252838 3 Cl py 65 0.250573 3 Cl px
70 0.210181 3 Cl pz 68 0.067937 3 Cl px
72 0.034434 3 Cl py 73 0.028902 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513698D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.746460 3 Cl py 65 0.737207 3 Cl px
67 0.659204 3 Cl pz 69 -0.202260 3 Cl py
68 0.199755 3 Cl px 70 0.178619 3 Cl pz
71 0.026641 3 Cl px 72 -0.026733 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513311D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.963761 3 Cl px 67 -0.706213 3 Cl pz
66 0.328142 3 Cl py 68 0.261137 3 Cl px
70 -0.191349 3 Cl pz 69 0.088914 3 Cl py
71 0.034733 3 Cl px 73 -0.025479 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651521D-01
MO Center= 8.0D-02, 6.3D-02, 3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423687 3 Cl s 35 0.312128 2 C s
62 -0.247614 3 Cl s 101 0.169199 4 C s
6 0.149438 1 C s 64 0.136905 3 Cl s
61 -0.128810 3 Cl s 31 -0.109149 2 C s
105 0.091243 4 C s 80 0.089071 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581053D-01
MO Center= -3.2D-03, 6.0D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500350 3 Cl s 62 -0.291658 3 Cl s
6 -0.215050 1 C s 101 -0.205979 4 C s
64 0.195270 3 Cl s 35 -0.165670 2 C s
61 -0.152023 3 Cl s 105 -0.100750 4 C s
109 -0.097180 4 C s 43 0.089811 2 C s
Vector 11 Occ=1.000000D+00 E=-7.965345D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340923 4 C s 6 0.334624 1 C s
105 -0.166788 4 C s 10 0.129512 1 C s
2 -0.118657 1 C s 97 0.118621 4 C s
36 -0.098383 2 C px 1 -0.077486 1 C s
96 0.076628 4 C s 146 0.069708 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740766D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336499 2 C s 101 -0.207476 4 C s
6 -0.158622 1 C s 63 -0.157336 3 Cl s
176 0.116631 10 H s 105 -0.111951 4 C s
175 0.111475 10 H s 31 -0.102484 2 C s
64 -0.097387 3 Cl s 103 0.096738 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647160D-01
MO Center= 1.4D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194214 2 C s 102 0.184841 4 C px
136 0.156215 6 H s 38 -0.147560 2 C pz
98 0.128305 4 C px 135 0.115542 6 H s
42 -0.108268 2 C pz 9 -0.099143 1 C pz
34 -0.096668 2 C pz 146 0.096189 7 H s
Vector 14 Occ=1.000000D+00 E=-5.233498D-01
MO Center= -6.5D-01, -2.6D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178843 1 C py 37 0.155214 2 C py
166 -0.154568 9 H s 64 -0.149833 3 Cl s
76 -0.138544 3 Cl pz 4 0.122259 1 C py
75 -0.122328 3 Cl py 74 -0.116535 3 Cl px
165 -0.115916 9 H s 12 0.113095 1 C py
Vector 15 Occ=1.000000D+00 E=-5.110717D-01
MO Center= -2.5D-01, -9.2D-01, -9.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186170 4 C py 126 -0.164469 5 H s
36 0.141278 2 C px 156 0.136269 8 H s
99 0.126095 4 C py 75 -0.123545 3 Cl py
7 -0.122113 1 C px 125 -0.122271 5 H s
9 0.112327 1 C pz 38 0.110731 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.571997D-01
MO Center= -3.2D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182059 2 C px 7 0.169274 1 C px
75 0.152787 3 Cl py 40 -0.141693 2 C px
102 0.124610 4 C px 104 -0.122859 4 C pz
9 0.122152 1 C pz 76 0.118697 3 Cl pz
136 0.118648 6 H s 32 -0.117035 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471763D-01
MO Center= -8.7D-01, -2.7D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174948 1 C py 43 -0.158749 2 C s
76 0.156996 3 Cl pz 156 -0.156190 8 H s
146 0.148508 7 H s 12 0.144134 1 C py
37 -0.140355 2 C py 9 -0.128828 1 C pz
103 0.123299 4 C py 4 0.121768 1 C py
Vector 18 Occ=1.000000D+00 E=-4.360757D-01
MO Center= -5.6D-01, -2.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214599 3 Cl py 166 -0.147723 9 H s
9 0.139600 1 C pz 66 -0.137549 3 Cl py
102 -0.133389 4 C px 8 0.127860 1 C py
38 -0.121322 2 C pz 76 0.114341 3 Cl pz
42 -0.113317 2 C pz 13 0.112491 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.654524D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.312582 3 Cl pz 74 0.307787 3 Cl px
75 -0.284497 3 Cl py 77 0.208136 3 Cl px
78 -0.206380 3 Cl py 79 0.204462 3 Cl pz
67 -0.192890 3 Cl pz 65 -0.189313 3 Cl px
66 0.174896 3 Cl py 73 0.146101 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.582849D-01
MO Center= 3.5D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.423005 3 Cl px 77 0.292270 3 Cl px
76 -0.290768 3 Cl pz 65 -0.260014 3 Cl px
79 -0.205133 3 Cl pz 71 0.198277 3 Cl px
67 0.178057 3 Cl pz 75 0.140581 3 Cl py
73 -0.135615 3 Cl pz 176 -0.132487 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862643D-01
MO Center= 4.9D-01, -1.1D+00, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.333676 4 C pz 104 0.303932 4 C pz
75 0.273313 3 Cl py 43 0.251313 2 C s
107 0.203084 4 C py 80 -0.201063 3 Cl s
100 0.198630 4 C pz 78 0.193546 3 Cl py
103 0.184250 4 C py 66 -0.162046 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.184649D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.025002 1 C s 109 3.091744 4 C s
43 -1.915513 2 C s 178 -1.614661 10 H s
168 -1.551613 9 H s 128 -1.180210 5 H s
138 -1.114027 6 H s 44 0.990585 2 C px
148 -0.851624 7 H s 46 -0.832981 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.331181D-02
MO Center= -4.6D-01, -1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.206719 2 C s 14 -4.366540 1 C s
178 -3.243418 10 H s 128 2.185899 5 H s
158 1.452039 8 H s 109 -1.310273 4 C s
138 -1.103033 6 H s 110 0.823709 4 C px
80 -0.793687 3 Cl s 168 0.796694 9 H s
Vector 24 Occ=0.000000D+00 E= 1.559817D-02
MO Center= 1.4D-01, -1.3D+00, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.188031 1 C s 138 2.974961 6 H s
109 -2.938280 4 C s 148 -1.978060 7 H s
128 1.471211 5 H s 110 -1.033131 4 C px
178 -0.908242 10 H s 168 -0.774767 9 H s
158 -0.746905 8 H s 43 -0.723933 2 C s
Vector 25 Occ=0.000000D+00 E= 3.115124D-02
MO Center= -2.1D+00, -9.2D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.613624 9 H s 43 2.527128 2 C s
158 -2.384993 8 H s 148 -2.256909 7 H s
14 -1.405098 1 C s 16 1.224708 1 C py
17 1.132476 1 C pz 80 -0.827035 3 Cl s
15 -0.497525 1 C px 44 -0.463010 2 C px
Vector 26 Occ=0.000000D+00 E= 3.901391D-02
MO Center= -4.0D-02, -8.3D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.301625 2 C s 138 4.716856 6 H s
14 -4.561278 1 C s 128 -4.003303 5 H s
178 -3.857876 10 H s 109 -3.320797 4 C s
110 -2.211225 4 C px 148 2.093277 7 H s
112 1.635133 4 C pz 80 -1.469641 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.799355D-02
MO Center= -6.4D-01, -9.5D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.214581 2 C s 128 4.047772 5 H s
158 -3.594937 8 H s 80 -3.491577 3 Cl s
138 -3.508671 6 H s 109 -3.380539 4 C s
148 3.082141 7 H s 46 2.801214 2 C pz
110 2.741606 4 C px 16 -1.763739 1 C py
Vector 28 Occ=0.000000D+00 E= 4.872529D-02
MO Center= -7.8D-02, 5.3D-01, 7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.938028 4 C s 43 6.591552 2 C s
80 3.406131 3 Cl s 148 3.235550 7 H s
14 -3.157748 1 C s 158 -2.983645 8 H s
45 -2.510956 2 C py 128 1.836233 5 H s
110 1.604859 4 C px 46 -1.378832 2 C pz
Vector 29 Occ=0.000000D+00 E= 7.425956D-02
MO Center= 2.9D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.567025 2 C s 109 -9.786439 4 C s
14 -8.306753 1 C s 168 -3.833749 9 H s
178 3.826350 10 H s 46 3.284537 2 C pz
15 -3.211821 1 C px 45 -2.937178 2 C py
111 -2.621704 4 C py 44 -2.447369 2 C px
Vector 30 Occ=0.000000D+00 E= 8.693703D-02
MO Center= -5.6D-01, -3.6D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.343497 4 C s 45 4.631889 2 C py
43 -4.442475 2 C s 158 -2.736889 8 H s
111 2.693424 4 C py 80 -2.511846 3 Cl s
16 -2.281347 1 C py 14 1.547238 1 C s
128 1.339729 5 H s 148 1.148219 7 H s
Vector 31 Occ=0.000000D+00 E= 8.994096D-02
MO Center= -6.0D-01, -5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.499556 2 C s 14 -11.818917 1 C s
109 -6.389437 4 C s 44 -5.094369 2 C px
15 -4.646538 1 C px 178 2.414733 10 H s
80 -2.101861 3 Cl s 110 2.055654 4 C px
148 -1.876467 7 H s 46 1.798603 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052229D-01
MO Center= -1.2D-01, 1.6D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.680815 2 C s 109 -11.616618 4 C s
14 -5.818690 1 C s 45 -4.876283 2 C py
111 -4.036156 4 C py 168 3.259758 9 H s
15 -2.434764 1 C px 17 2.417270 1 C pz
138 -2.390126 6 H s 110 2.249733 4 C px
Vector 33 Occ=0.000000D+00 E= 1.106385D-01
MO Center= 1.4D-01, -3.4D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.099730 2 C s 14 -3.648529 1 C s
128 -3.414350 5 H s 158 2.621086 8 H s
44 -2.555037 2 C px 111 -2.222040 4 C py
80 -2.135600 3 Cl s 45 2.058042 2 C py
109 1.410281 4 C s 16 -1.252948 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256321D-01
MO Center= -3.8D-01, -7.5D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.239750 4 C s 14 -12.554677 1 C s
43 -11.692033 2 C s 44 -8.443777 2 C px
46 -7.734928 2 C pz 45 6.799256 2 C py
80 5.378273 3 Cl s 111 5.166718 4 C py
158 -4.891975 8 H s 15 -4.834768 1 C px
Vector 35 Occ=0.000000D+00 E= 1.290945D-01
MO Center= 7.3D-01, -3.4D-01, -8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.187623 1 C s 44 9.319829 2 C px
109 -7.744733 4 C s 111 -4.088771 4 C py
112 3.311195 4 C pz 128 -3.246137 5 H s
43 3.148199 2 C s 15 3.071971 1 C px
178 -2.517602 10 H s 81 -2.010612 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.295842D-01
MO Center= -3.8D-01, -1.8D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.498911 1 C s 43 -11.991580 2 C s
44 5.532548 2 C px 80 4.244798 3 Cl s
15 3.710993 1 C px 46 -3.281307 2 C pz
111 -3.158775 4 C py 128 -3.024716 5 H s
45 -2.069605 2 C py 82 -1.693444 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323349D-01
MO Center= 1.2D-01, -2.1D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.226357 2 C s 80 -10.535561 3 Cl s
14 -7.540422 1 C s 46 5.754482 2 C pz
45 4.410836 2 C py 109 -4.211695 4 C s
15 -3.729573 1 C px 83 3.284404 3 Cl pz
17 -2.575787 1 C pz 112 -2.160765 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.365024D-01
MO Center= -4.3D-01, -8.1D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.698979 2 C px 109 -4.247854 4 C s
168 3.861455 9 H s 111 -3.481497 4 C py
128 -3.365917 5 H s 15 3.194462 1 C px
43 -2.210362 2 C s 105 2.072499 4 C s
158 1.818163 8 H s 110 -1.648543 4 C px
Vector 39 Occ=0.000000D+00 E= 1.489311D-01
MO Center= -2.8D-01, -6.5D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.023964 2 C s 14 -10.335063 1 C s
110 5.323145 4 C px 138 -5.052607 6 H s
178 -4.433633 10 H s 148 3.973750 7 H s
158 2.928371 8 H s 128 2.747872 5 H s
109 -2.631883 4 C s 16 -2.290835 1 C py
Vector 40 Occ=0.000000D+00 E= 1.509117D-01
MO Center= -2.5D-01, -5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.399720 1 C s 109 -6.288215 4 C s
148 5.215099 7 H s 138 -4.972792 6 H s
110 4.742146 4 C px 16 -4.619854 1 C py
46 4.560652 2 C pz 178 4.460698 10 H s
111 -4.069673 4 C py 43 3.252929 2 C s
Vector 41 Occ=0.000000D+00 E= 1.621465D-01
MO Center= 5.5D-01, -8.9D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.397428 4 C s 14 -13.567140 1 C s
44 -7.670311 2 C px 46 5.306209 2 C pz
178 5.230408 10 H s 138 -4.580893 6 H s
15 -3.794436 1 C px 43 -3.337477 2 C s
112 -3.194077 4 C pz 111 3.169280 4 C py
Vector 42 Occ=0.000000D+00 E= 1.691396D-01
MO Center= -5.2D-01, -1.0D+00, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.011741 2 C s 14 -24.354380 1 C s
138 8.158119 6 H s 128 -7.726355 5 H s
110 -6.877019 4 C px 109 -6.649076 4 C s
15 -5.095191 1 C px 112 5.027384 4 C pz
178 -4.741069 10 H s 46 -2.969350 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.837768D-01
MO Center= -1.0D+00, -6.5D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.546595 4 C s 168 6.940628 9 H s
80 -6.596131 3 Cl s 148 -4.701645 7 H s
16 4.434986 1 C py 45 4.258603 2 C py
17 2.940915 1 C pz 105 -2.821155 4 C s
110 -2.827405 4 C px 111 2.553976 4 C py
Vector 44 Occ=0.000000D+00 E= 1.846189D-01
MO Center= -8.3D-01, -8.9D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.668059 2 C s 109 -29.144808 4 C s
14 -18.605973 1 C s 110 8.209322 4 C px
80 -7.571186 3 Cl s 46 7.281585 2 C pz
44 -7.214509 2 C px 158 -6.152184 8 H s
45 -5.647810 2 C py 128 5.492395 5 H s
Vector 45 Occ=0.000000D+00 E= 2.168498D-01
MO Center= -8.6D-01, -3.8D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.352940 4 C s 43 -6.124057 2 C s
45 6.097355 2 C py 178 -4.164687 10 H s
46 -3.487906 2 C pz 111 3.202096 4 C py
147 -2.562592 7 H s 158 -2.183445 8 H s
177 -2.167621 10 H s 14 2.042373 1 C s
Vector 46 Occ=0.000000D+00 E= 2.299176D-01
MO Center= -8.2D-01, -8.5D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.185405 2 C s 14 -15.336282 1 C s
44 -7.589770 2 C px 80 -4.835181 3 Cl s
15 -3.805920 1 C px 109 -3.592802 4 C s
110 3.210284 4 C px 127 2.966906 5 H s
167 2.461050 9 H s 128 2.397390 5 H s
Vector 47 Occ=0.000000D+00 E= 2.391388D-01
MO Center= -6.2D-01, -1.2D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.956370 4 C s 43 -13.503946 2 C s
80 -13.148080 3 Cl s 45 8.546333 2 C py
14 5.884017 1 C s 110 -5.202022 4 C px
111 3.912482 4 C py 16 3.292654 1 C py
64 2.991518 3 Cl s 168 2.941811 9 H s
Vector 48 Occ=0.000000D+00 E= 2.492474D-01
MO Center= 1.5D-01, -3.8D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.003596 2 C s 80 -18.482226 3 Cl s
14 -9.648876 1 C s 46 7.903933 2 C pz
82 4.117429 3 Cl py 110 3.822408 4 C px
137 -3.678594 6 H s 138 -3.644856 6 H s
83 3.224351 3 Cl pz 10 -2.872648 1 C s
Vector 49 Occ=0.000000D+00 E= 2.836938D-01
MO Center= 2.8D-01, -8.1D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.246056 2 C s 109 -10.201189 4 C s
14 -7.356658 1 C s 44 5.126168 2 C px
110 -4.722698 4 C px 112 4.032277 4 C pz
177 -3.984195 10 H s 111 -3.737528 4 C py
128 -3.597431 5 H s 138 3.575357 6 H s
Vector 50 Occ=0.000000D+00 E= 2.992739D-01
MO Center= -7.7D-01, -2.1D-01, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -22.291710 2 C s 14 21.887423 1 C s
10 9.408002 1 C s 109 8.743709 4 C s
39 -8.670091 2 C s 178 5.043207 10 H s
147 -3.992235 7 H s 148 -3.809686 7 H s
157 -3.702757 8 H s 105 3.579725 4 C s
Vector 51 Occ=0.000000D+00 E= 3.035888D-01
MO Center= -3.2D-02, -7.6D-01, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.450579 1 C s 109 -8.114230 4 C s
110 6.809720 4 C px 46 4.880159 2 C pz
138 -4.783936 6 H s 15 4.600728 1 C px
43 -4.131767 2 C s 45 -3.750348 2 C py
137 -3.181331 6 H s 105 3.118662 4 C s
Vector 52 Occ=0.000000D+00 E= 3.391025D-01
MO Center= -7.2D-01, -4.2D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.021052 2 C s 109 -24.324876 4 C s
80 -18.824252 3 Cl s 46 7.991205 2 C pz
157 -5.886611 8 H s 14 5.672354 1 C s
177 -5.449792 10 H s 111 -5.220109 4 C py
110 4.313381 4 C px 167 -3.912419 9 H s
Vector 53 Occ=0.000000D+00 E= 4.157170D-01
MO Center= -5.3D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.544827 4 C s 10 -5.288128 1 C s
14 -3.086369 1 C s 101 -2.631593 4 C s
167 2.456176 9 H s 44 -2.002963 2 C px
6 1.884811 1 C s 16 1.708129 1 C py
168 1.635655 9 H s 107 1.535055 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215633D-01
MO Center= 1.1D-01, 3.6D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.075348 2 C s 109 -6.473068 4 C s
14 -6.418584 1 C s 10 -5.305575 1 C s
80 -4.773687 3 Cl s 105 -4.775063 4 C s
39 -2.741091 2 C s 46 2.564771 2 C pz
45 -2.313016 2 C py 44 -2.152725 2 C px
Vector 55 Occ=0.000000D+00 E= 4.412004D-01
MO Center= -4.9D-01, 2.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.113415 2 C s 109 -6.993066 4 C s
46 5.061424 2 C pz 10 -4.266065 1 C s
105 -3.864272 4 C s 178 3.732338 10 H s
39 3.491050 2 C s 110 3.321245 4 C px
44 -3.204119 2 C px 45 -3.018653 2 C py
Vector 56 Occ=0.000000D+00 E= 4.478954D-01
MO Center= -3.4D-01, -7.9D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.561061 2 C s 10 4.869913 1 C s
128 4.386387 5 H s 80 -4.308296 3 Cl s
110 4.131801 4 C px 138 -3.649244 6 H s
147 -2.999183 7 H s 112 -2.829568 4 C pz
127 2.285088 5 H s 137 -2.236416 6 H s
Vector 57 Occ=0.000000D+00 E= 4.546754D-01
MO Center= 3.3D-01, -2.8D-02, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.934466 4 C s 43 -7.936843 2 C s
105 -4.687561 4 C s 39 3.852855 2 C s
64 -3.217596 3 Cl s 45 3.068806 2 C py
80 -2.406902 3 Cl s 14 2.327689 1 C s
111 2.139516 4 C py 148 -2.129385 7 H s
Vector 58 Occ=0.000000D+00 E= 4.777314D-01
MO Center= -1.2D-01, -3.2D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.354658 4 C s 39 -6.149918 2 C s
10 5.626008 1 C s 43 -3.368084 2 C s
14 -2.952070 1 C s 64 2.844898 3 Cl s
109 -2.828187 4 C s 46 2.203773 2 C pz
17 -2.169687 1 C pz 101 -1.968099 4 C s
Vector 59 Occ=0.000000D+00 E= 4.915049D-01
MO Center= 5.0D-02, 1.6D-01, 6.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.006140 4 C s 10 6.507537 1 C s
43 -4.314753 2 C s 80 3.127766 3 Cl s
14 -2.980864 1 C s 39 -2.835171 2 C s
6 -1.869432 1 C s 44 -1.870056 2 C px
137 -1.736167 6 H s 16 -1.644106 1 C py
Vector 60 Occ=0.000000D+00 E= 4.958922D-01
MO Center= 2.5D-01, 8.3D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.720596 2 C s 10 -3.363390 1 C s
14 3.338032 1 C s 44 2.316853 2 C px
43 -1.909994 2 C s 77 -1.844525 3 Cl px
15 1.677634 1 C px 138 -1.512359 6 H s
158 1.270896 8 H s 78 1.112999 3 Cl py
Vector 61 Occ=0.000000D+00 E= 5.071644D-01
MO Center= -2.2D-01, 8.9D-02, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.001326 2 C s 14 -11.020850 1 C s
39 -8.582622 2 C s 10 8.271412 1 C s
109 -7.655142 4 C s 46 7.349066 2 C pz
80 -5.743373 3 Cl s 44 -4.483499 2 C px
178 4.031914 10 H s 45 -2.674195 2 C py
Vector 62 Occ=0.000000D+00 E= 5.200158D-01
MO Center= 3.8D-04, -3.2D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.048455 2 C s 14 -11.958851 1 C s
80 -5.831768 3 Cl s 105 -4.233558 4 C s
44 -2.611283 2 C px 15 -2.445127 1 C px
109 2.269566 4 C s 177 -2.151465 10 H s
178 -1.956472 10 H s 40 1.788841 2 C px
Vector 63 Occ=0.000000D+00 E= 5.278659D-01
MO Center= 2.7D-01, -4.6D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.280117 2 C s 43 -8.032799 2 C s
109 6.077692 4 C s 14 -4.279973 1 C s
105 -3.614120 4 C s 45 2.819694 2 C py
111 2.680915 4 C py 44 -2.653593 2 C px
46 -2.540331 2 C pz 35 -2.462962 2 C s
Vector 64 Occ=0.000000D+00 E= 5.475234D-01
MO Center= -1.4D-02, -8.9D-01, -4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.953552 4 C s 109 -4.013482 4 C s
138 2.877442 6 H s 43 2.560953 2 C s
110 -1.947460 4 C px 101 -1.843198 4 C s
46 -1.832207 2 C pz 168 1.835965 9 H s
16 1.784953 1 C py 112 1.683018 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.541633D-01
MO Center= -2.4D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.326005 2 C s 10 -7.410322 1 C s
177 -3.334657 10 H s 14 3.280269 1 C s
35 -3.088568 2 C s 43 2.699547 2 C s
80 -2.332765 3 Cl s 6 2.137767 1 C s
158 -2.087202 8 H s 53 -1.874154 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.688151D-01
MO Center= -2.7D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.641405 4 C s 80 6.323076 3 Cl s
14 -5.559799 1 C s 10 -5.311297 1 C s
127 3.100646 5 H s 64 -3.076293 3 Cl s
167 2.331176 9 H s 46 -2.220594 2 C pz
137 2.200477 6 H s 101 1.924924 4 C s
Vector 67 Occ=0.000000D+00 E= 5.757558D-01
MO Center= -6.6D-01, -8.3D-01, -5.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.599467 2 C s 39 -7.386753 2 C s
14 -6.537069 1 C s 80 -3.655836 3 Cl s
109 -3.476499 4 C s 105 3.110524 4 C s
167 2.709864 9 H s 110 2.351191 4 C px
10 -2.196548 1 C s 12 1.946384 1 C py
Vector 68 Occ=0.000000D+00 E= 5.849745D-01
MO Center= -3.1D-01, -7.6D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.281770 1 C s 105 -3.613810 4 C s
43 3.246699 2 C s 147 -2.331018 7 H s
128 -2.310037 5 H s 137 2.299406 6 H s
6 -2.173067 1 C s 168 2.165357 9 H s
112 1.813685 4 C pz 44 1.761547 2 C px
Vector 69 Occ=0.000000D+00 E= 5.955896D-01
MO Center= -7.5D-01, -1.9D-01, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.797623 2 C s 14 -5.994893 1 C s
105 -3.947440 4 C s 147 3.020898 7 H s
10 -2.996086 1 C s 148 -2.573478 7 H s
12 -2.514216 1 C py 15 -2.092844 1 C px
44 -2.096143 2 C px 40 1.915168 2 C px
Vector 70 Occ=0.000000D+00 E= 6.106500D-01
MO Center= -7.8D-01, -4.7D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.109874 2 C s 14 6.050579 1 C s
80 -6.062026 3 Cl s 44 3.843126 2 C px
11 -2.924099 1 C px 157 -2.794726 8 H s
15 2.722046 1 C px 158 2.614101 8 H s
13 2.524117 1 C pz 35 -2.417142 2 C s
Vector 71 Occ=0.000000D+00 E= 6.153033D-01
MO Center= -6.2D-01, -3.1D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.633153 2 C s 105 -4.573016 4 C s
157 -2.208390 8 H s 41 -1.700511 2 C py
127 1.637105 5 H s 12 -1.572679 1 C py
11 -1.524699 1 C px 109 -1.501854 4 C s
147 1.322923 7 H s 158 1.143728 8 H s
Vector 72 Occ=0.000000D+00 E= 6.181350D-01
MO Center= -4.1D-01, -3.1D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.030659 2 C s 109 -9.249320 4 C s
64 -3.889876 3 Cl s 39 3.586391 2 C s
10 -3.190579 1 C s 110 2.985025 4 C px
14 -2.915738 1 C s 167 -2.651621 9 H s
46 2.081684 2 C pz 45 -1.824474 2 C py
Vector 73 Occ=0.000000D+00 E= 6.362076D-01
MO Center= 3.6D-02, -5.1D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.580153 2 C s 14 -15.993747 1 C s
39 12.550550 2 C s 109 -10.456305 4 C s
10 -6.964543 1 C s 177 -6.024807 10 H s
64 -5.293715 3 Cl s 105 -4.203095 4 C s
15 -2.793237 1 C px 178 -2.688343 10 H s
Vector 74 Occ=0.000000D+00 E= 6.623384D-01
MO Center= 2.9D-01, -9.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.082090 2 C s 109 -9.243806 4 C s
10 6.291239 1 C s 110 4.982591 4 C px
46 4.723903 2 C pz 137 -4.077629 6 H s
80 -3.846351 3 Cl s 39 -3.562753 2 C s
44 -3.543653 2 C px 64 -3.495661 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.710638D-01
MO Center= -4.6D-01, -4.5D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.435000 4 C s 14 -8.278382 1 C s
43 -8.267682 2 C s 10 -7.950502 1 C s
64 7.162264 3 Cl s 157 4.098586 8 H s
167 3.237868 9 H s 177 2.888029 10 H s
45 2.797770 2 C py 39 -2.608589 2 C s
Vector 76 Occ=0.000000D+00 E= 6.960285D-01
MO Center= 4.7D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.399406 4 C s 80 9.653174 3 Cl s
39 -9.282920 2 C s 109 -9.059168 4 C s
45 -4.805616 2 C py 10 -4.753056 1 C s
107 4.621561 4 C py 41 4.493057 2 C py
43 -3.843327 2 C s 64 -3.086297 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.331002D-01
MO Center= -2.9D-01, -2.1D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.531932 2 C s 109 -12.710265 4 C s
80 -10.327110 3 Cl s 39 -9.651124 2 C s
105 5.004951 4 C s 14 4.955612 1 C s
46 4.668265 2 C pz 64 4.110689 3 Cl s
35 3.527876 2 C s 157 -3.441453 8 H s
Vector 78 Occ=0.000000D+00 E= 7.408709D-01
MO Center= -5.4D-01, -5.5D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.736254 2 C s 39 -15.608611 2 C s
14 -11.274314 1 C s 10 11.021284 1 C s
109 -7.641328 4 C s 40 4.527440 2 C px
35 4.153261 2 C s 11 3.299982 1 C px
105 2.944150 4 C s 44 -2.566145 2 C px
Vector 79 Occ=0.000000D+00 E= 7.937481D-01
MO Center= -1.3D-01, -2.9D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.823045 2 C s 43 -10.725871 2 C s
14 8.358551 1 C s 10 -4.644469 1 C s
105 -3.957340 4 C s 35 -3.028180 2 C s
80 2.335005 3 Cl s 11 -1.986450 1 C px
64 -1.867124 3 Cl s 109 1.839043 4 C s
Vector 80 Occ=0.000000D+00 E= 8.125904D-01
MO Center= -3.4D-01, -6.7D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.954630 1 C s 39 3.845272 2 C s
43 -2.904024 2 C s 106 -2.379247 4 C px
109 2.316330 4 C s 105 -2.106538 4 C s
10 -2.011922 1 C s 12 1.999278 1 C py
136 1.880496 6 H s 147 -1.623654 7 H s
Vector 81 Occ=0.000000D+00 E= 8.543997D-01
MO Center= -3.8D-01, -3.4D-01, -8.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.614401 1 C s 14 -4.594626 1 C s
39 -4.515476 2 C s 43 4.126428 2 C s
105 -3.104543 4 C s 64 2.480996 3 Cl s
6 -1.730468 1 C s 11 1.406685 1 C px
101 1.286985 4 C s 110 -1.286752 4 C px
Vector 82 Occ=0.000000D+00 E= 8.704515D-01
MO Center= 1.3D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.437472 2 C s 64 7.468678 3 Cl s
39 -5.749204 2 C s 80 -4.774637 3 Cl s
63 -2.791159 3 Cl s 105 -2.225761 4 C s
90 -1.731096 3 Cl dxx 10 1.635689 1 C s
93 -1.504432 3 Cl dyy 35 1.471938 2 C s
Vector 83 Occ=0.000000D+00 E= 9.104149D-01
MO Center= -4.6D-01, -7.1D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.087317 2 C s 40 -1.578353 2 C px
106 1.566710 4 C px 136 -1.439213 6 H s
80 -1.379492 3 Cl s 44 1.371851 2 C px
41 1.197207 2 C py 109 -1.144343 4 C s
110 -1.146262 4 C px 128 -1.066857 5 H s
Vector 84 Occ=0.000000D+00 E= 9.591397D-01
MO Center= -2.5D-01, -1.2D+00, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.751109 2 C s 106 2.498536 4 C px
10 -1.802590 1 C s 40 -1.622870 2 C px
136 -1.290550 6 H s 42 1.044146 2 C pz
110 -1.015240 4 C px 14 0.998682 1 C s
44 0.988896 2 C px 108 -0.949169 4 C pz
Vector 85 Occ=0.000000D+00 E= 9.725615D-01
MO Center= 2.3D-01, -1.0D+00, 1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.333262 2 C s 109 -6.437168 4 C s
10 -5.176290 1 C s 105 3.937036 4 C s
64 3.609157 3 Cl s 39 -3.033549 2 C s
42 -2.602504 2 C pz 80 -2.551638 3 Cl s
40 -1.715886 2 C px 6 1.657236 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010856D+00
MO Center= -4.9D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.482304 2 C pz 39 4.158615 2 C s
41 -3.205293 2 C py 40 -3.167232 2 C px
105 -3.152261 4 C s 176 2.631935 10 H s
43 -2.573520 2 C s 106 2.234509 4 C px
177 2.141992 10 H s 13 -1.817728 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.045215D+00
MO Center= -4.3D-01, -7.5D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.416069 2 C s 43 -3.982319 2 C s
10 -3.272598 1 C s 105 -3.048908 4 C s
64 2.684104 3 Cl s 14 2.435842 1 C s
46 -2.329517 2 C pz 41 -1.865258 2 C py
109 1.847477 4 C s 110 -1.719471 4 C px
Vector 88 Occ=0.000000D+00 E= 1.057221D+00
MO Center= 4.4D-02, -6.0D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.931633 3 Cl s 39 -5.195305 2 C s
14 -2.752937 1 C s 35 2.002376 2 C s
63 -1.969268 3 Cl s 41 -1.514781 2 C py
58 1.473759 2 C dzz 177 1.451402 10 H s
78 -1.269092 3 Cl py 107 -1.209215 4 C py
Vector 89 Occ=0.000000D+00 E= 1.086350D+00
MO Center= -6.5D-01, -5.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.562741 2 C s 105 -5.377762 4 C s
39 5.047742 2 C s 64 -1.984805 3 Cl s
109 -1.975291 4 C s 12 -1.955503 1 C py
101 1.630827 4 C s 80 -1.617514 3 Cl s
107 -1.590508 4 C py 146 1.286987 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108640D+00
MO Center= -2.8D-01, -1.0D+00, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.537649 1 C s 109 -2.273386 4 C s
43 -2.126250 2 C s 64 2.112511 3 Cl s
41 2.088509 2 C py 105 1.936464 4 C s
12 -1.782940 1 C py 40 -1.746935 2 C px
39 -1.702889 2 C s 146 1.422799 7 H s
Vector 91 Occ=0.000000D+00 E= 1.160812D+00
MO Center= -9.9D-01, -3.7D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.037947 1 C pz 42 -3.964117 2 C pz
10 3.237933 1 C s 39 -2.355591 2 C s
43 -2.246841 2 C s 14 1.882141 1 C s
166 1.780727 9 H s 64 1.733050 3 Cl s
41 -1.666468 2 C py 6 -1.533345 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186095D+00
MO Center= -9.2D-01, -3.6D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.294842 2 C s 39 6.996627 2 C s
14 -5.003687 1 C s 10 -4.334312 1 C s
64 -3.727586 3 Cl s 105 -3.210563 4 C s
109 -2.757627 4 C s 44 -2.402195 2 C px
27 2.120153 1 C dyy 6 2.026108 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200652D+00
MO Center= -4.6D-01, -7.8D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.695537 2 C s 109 -4.772478 4 C s
41 4.324404 2 C py 101 2.996976 4 C s
46 2.940131 2 C pz 105 -2.885768 4 C s
10 -2.717025 1 C s 45 -2.622177 2 C py
64 -2.599336 3 Cl s 119 2.603689 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.215840D+00
MO Center= -2.4D-01, -7.8D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.786317 2 C s 10 -2.742433 1 C s
14 2.655292 1 C s 64 -2.603716 3 Cl s
42 2.522096 2 C pz 35 -1.832478 2 C s
41 -1.498517 2 C py 43 -1.471940 2 C s
6 1.376651 1 C s 121 1.378874 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237575D+00
MO Center= -5.0D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.751584 4 C s 43 -4.567839 2 C s
101 -3.691220 4 C s 10 -2.731482 1 C s
46 -2.700415 2 C pz 119 -2.604864 4 C dxx
124 -2.518268 4 C dzz 109 1.910055 4 C s
80 1.720924 3 Cl s 6 1.672552 1 C s
Vector 96 Occ=0.000000D+00 E= 1.271247D+00
MO Center= -3.3D-01, -8.5D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.536643 2 C s 105 -10.529182 4 C s
39 9.503510 2 C s 14 -4.884302 1 C s
107 -4.079136 4 C py 10 -3.429578 1 C s
80 -2.775466 3 Cl s 101 2.720697 4 C s
124 2.359602 4 C dzz 106 2.336389 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282238D+00
MO Center= -6.7D-01, -6.7D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.870575 1 C s 105 -4.145439 4 C s
11 3.585184 1 C px 6 -3.371049 1 C s
29 -3.088585 1 C dzz 109 2.893959 4 C s
40 2.496827 2 C px 27 -2.397407 1 C dyy
157 -1.860239 8 H s 35 -1.578536 2 C s
Vector 98 Occ=0.000000D+00 E= 1.315868D+00
MO Center= -1.0D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.346351 2 C px 10 3.672022 1 C s
43 -3.539622 2 C s 109 2.830208 4 C s
105 -2.364857 4 C s 11 2.351056 1 C px
107 -2.148919 4 C py 24 1.855494 1 C dxx
127 -1.737300 5 H s 110 -1.598606 4 C px
Vector 99 Occ=0.000000D+00 E= 1.335232D+00
MO Center= -8.3D-01, -5.0D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.158873 4 C s 43 -4.530119 2 C s
14 3.219069 1 C s 64 -2.958208 3 Cl s
80 2.804339 3 Cl s 41 2.783990 2 C py
44 2.306458 2 C px 107 2.311857 4 C py
35 -2.237409 2 C s 40 -2.118086 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342575D+00
MO Center= -6.5D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.306473 2 C s 39 7.006762 2 C s
109 6.449319 4 C s 105 -5.215428 4 C s
10 2.899065 1 C s 41 -2.739183 2 C py
14 2.460608 1 C s 58 -2.431629 2 C dzz
35 -2.364039 2 C s 45 2.131731 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383656D+00
MO Center= -8.2D-01, -3.3D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.758885 1 C s 40 -2.696566 2 C px
39 -2.454057 2 C s 119 2.297880 4 C dxx
136 -2.162430 6 H s 43 -2.071179 2 C s
101 1.990030 4 C s 11 1.769332 1 C px
10 -1.607423 1 C s 122 1.582172 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403842D+00
MO Center= -3.3D-01, -4.8D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.362723 1 C s 39 -3.198487 2 C s
6 3.154408 1 C s 24 2.788271 1 C dxx
40 2.427884 2 C px 43 2.172393 2 C s
27 2.080386 1 C dyy 146 -2.009021 7 H s
29 1.718640 1 C dzz 57 1.639142 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432716D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.947742 2 C s 146 -2.920052 7 H s
10 -2.791228 1 C s 39 -2.720634 2 C s
101 2.604073 4 C s 119 2.410754 4 C dxx
14 -2.398193 1 C s 27 2.280615 1 C dyy
80 -2.287065 3 Cl s 41 2.248592 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452371D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.190659 2 C s 39 -6.238262 2 C s
109 -3.501170 4 C s 40 3.300334 2 C px
14 -3.114839 1 C s 6 2.818718 1 C s
56 2.732602 2 C dyy 29 2.614730 1 C dzz
24 2.594048 1 C dxx 35 2.583388 2 C s
Vector 105 Occ=0.000000D+00 E= 1.477299D+00
MO Center= -4.4D-01, -1.9D-01, -9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.030678 2 C s 109 -6.799125 4 C s
39 6.533839 2 C s 177 -3.658181 10 H s
14 -3.472124 1 C s 80 -2.883730 3 Cl s
10 -2.327869 1 C s 28 -1.830580 1 C dyz
40 -1.625085 2 C px 26 1.549258 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485224D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.061938 2 C s 43 -5.954941 2 C s
10 -3.721108 1 C s 109 3.553540 4 C s
137 -2.893771 6 H s 106 2.245726 4 C px
35 -1.973416 2 C s 126 1.966763 5 H s
56 -1.800790 2 C dyy 120 -1.786541 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499000D+00
MO Center= -1.1D+00, -7.9D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.655806 4 C s 109 -4.874626 4 C s
39 -3.586508 2 C s 156 3.216669 8 H s
43 3.174147 2 C s 166 -3.141578 9 H s
28 2.758375 1 C dyz 35 2.663906 2 C s
13 -2.631085 1 C pz 101 -2.587081 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509195D+00
MO Center= -4.3D-01, -7.0D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.993579 1 C s 43 -6.517163 2 C s
6 -4.233969 1 C s 29 -4.057571 1 C dzz
109 3.852586 4 C s 14 -3.152227 1 C s
166 2.873509 9 H s 24 -2.760301 1 C dxx
27 -2.757428 1 C dyy 80 2.200429 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.529032D+00
MO Center= -3.8D-01, -1.0D+00, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.780823 2 C s 10 8.859772 1 C s
39 -7.151501 2 C s 6 -4.475407 1 C s
14 -3.667136 1 C s 35 3.529826 2 C s
105 3.462006 4 C s 29 -3.404664 1 C dzz
80 -3.087457 3 Cl s 58 3.024771 2 C dzz
Vector 110 Occ=0.000000D+00 E= 1.578248D+00
MO Center= -3.3D-01, -6.7D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.551808 4 C s 109 -4.926741 4 C s
43 2.808002 2 C s 26 -2.756252 1 C dxz
14 2.680899 1 C s 57 2.494218 2 C dyz
124 -2.450843 4 C dzz 122 -2.303548 4 C dyy
166 2.307515 9 H s 28 -2.103993 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.596219D+00
MO Center= -6.6D-01, -4.6D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.547420 2 C s 10 -9.835339 1 C s
43 -9.009371 2 C s 109 6.356882 4 C s
35 -4.518189 2 C s 105 -4.162959 4 C s
58 -4.094793 2 C dzz 56 -3.951812 2 C dyy
53 -3.765479 2 C dxx 157 2.666664 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619021D+00
MO Center= -7.0D-01, -3.6D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.845557 2 C s 105 -5.945457 4 C s
10 5.339362 1 C s 176 -3.695419 10 H s
14 -3.311507 1 C s 55 -3.303635 2 C dxz
26 -2.854446 1 C dxz 177 -2.781690 10 H s
80 -2.453080 3 Cl s 109 -2.395995 4 C s
Vector 113 Occ=0.000000D+00 E= 1.634057D+00
MO Center= -1.2D+00, -2.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.883547 2 C s 14 9.882405 1 C s
43 -7.414011 2 C s 35 -5.584638 2 C s
105 -5.468867 4 C s 58 -4.592292 2 C dzz
176 3.879109 10 H s 6 3.697547 1 C s
56 -3.519700 2 C dyy 53 -3.154356 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.730485D+00
MO Center= -2.3D-01, -7.5D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.070052 3 Cl s 136 -5.405450 6 H s
119 4.620001 4 C dxx 10 4.375126 1 C s
109 4.384213 4 C s 101 3.485189 4 C s
27 -3.106731 1 C dyy 6 -3.015521 1 C s
80 -2.959810 3 Cl s 176 2.893813 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760764D+00
MO Center= -2.0D-01, -4.9D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.254798 2 C s 14 4.728769 1 C s
80 -4.541757 3 Cl s 126 -4.258411 5 H s
6 3.820340 1 C s 54 3.624680 2 C dxy
123 -3.185482 4 C dyz 64 2.987315 3 Cl s
101 2.844003 4 C s 53 -2.814612 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830729D+00
MO Center= 2.7D-01, 3.9D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.575764 3 Cl s 39 -5.845534 2 C s
80 -5.343005 3 Cl s 90 -4.409958 3 Cl dxx
93 -4.410786 3 Cl dyy 95 -4.422912 3 Cl dzz
35 3.084778 2 C s 53 2.841058 2 C dxx
136 2.516242 6 H s 58 2.455297 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.352959D+00
MO Center= 3.6D-01, 8.2D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.070714 4 C s 74 -1.584302 3 Cl px
14 -1.542041 1 C s 71 1.423928 3 Cl px
43 -1.386845 2 C s 75 1.284271 3 Cl py
72 -1.151220 3 Cl py 77 0.933804 3 Cl px
78 -0.818530 3 Cl py 146 -0.708446 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370422D+00
MO Center= 4.4D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.582574 2 C s 39 -2.720626 2 C s
76 1.565863 3 Cl pz 73 -1.408343 3 Cl pz
80 -1.269947 3 Cl s 74 -1.241989 3 Cl px
109 -1.206302 4 C s 14 -1.160233 1 C s
71 1.099692 3 Cl px 10 1.091961 1 C s
Vector 119 Occ=0.000000D+00 E= 2.453950D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.381495 2 C s 39 2.975161 2 C s
14 -2.306260 1 C s 105 -1.882879 4 C s
10 -1.848477 1 C s 109 -1.440926 4 C s
85 1.174646 3 Cl dxy 6 0.839734 1 C s
176 -0.764590 10 H s 46 0.736640 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474917D+00
MO Center= 4.2D-01, 8.6D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.075206 2 C s 105 -1.902388 4 C s
109 -1.800376 4 C s 10 1.679627 1 C s
14 1.231856 1 C s 80 -0.938451 3 Cl s
107 -0.910147 4 C py 46 0.826952 2 C pz
40 0.819868 2 C px 86 -0.807746 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485075D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.092378 3 Cl s 75 1.487347 3 Cl py
109 -1.307624 4 C s 42 1.277183 2 C pz
39 1.265913 2 C s 76 1.254539 3 Cl pz
72 -1.110988 3 Cl py 45 -1.087202 2 C py
73 -0.920177 3 Cl pz 43 -0.893092 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534727D+00
MO Center= 9.8D-02, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.678239 2 C s 40 -1.517969 2 C px
10 -1.386530 1 C s 86 1.125713 3 Cl dxz
101 1.087338 4 C s 156 1.041193 8 H s
126 -1.028926 5 H s 136 -1.019763 6 H s
43 0.981071 2 C s 92 -0.912953 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581756D+00
MO Center= 3.7D-01, 6.5D-01, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.814399 2 C s 43 -2.812926 2 C s
14 2.714394 1 C s 109 1.688547 4 C s
41 -1.212692 2 C py 46 1.167550 2 C pz
80 -0.991482 3 Cl s 126 0.929761 5 H s
177 0.933726 10 H s 105 -0.921931 4 C s
Vector 124 Occ=0.000000D+00 E= 2.647054D+00
MO Center= -1.0D+00, -2.2D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.904416 2 C s 39 -2.772111 2 C s
176 2.756224 10 H s 146 -2.625294 7 H s
109 -2.397325 4 C s 156 2.204640 8 H s
13 -1.950518 1 C pz 42 1.694448 2 C pz
166 -1.467870 9 H s 14 -1.394802 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732715D+00
MO Center= 1.1D-01, 8.7D-03, 3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.646626 3 Cl s 43 3.398716 2 C s
39 2.753323 2 C s 136 2.238400 6 H s
14 -2.044362 1 C s 166 -1.662421 9 H s
42 1.307116 2 C pz 94 -1.305908 3 Cl dyz
90 1.130030 3 Cl dxx 88 1.048085 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746974D+00
MO Center= -7.2D-02, -3.5D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.190880 3 Cl s 109 4.389597 4 C s
43 -3.269979 2 C s 136 2.505443 6 H s
166 -2.454689 9 H s 39 -2.256191 2 C s
41 -1.586255 2 C py 63 -1.574873 3 Cl s
90 -1.458888 3 Cl dxx 45 1.445108 2 C py
Vector 127 Occ=0.000000D+00 E= 2.774513D+00
MO Center= 1.7D-01, -1.4D+00, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.596843 5 H s 14 1.651723 1 C s
109 1.586382 4 C s 128 -1.449444 5 H s
108 -1.389071 4 C pz 166 1.254259 9 H s
125 -1.217179 5 H s 43 -1.158274 2 C s
44 1.091652 2 C px 101 -1.088588 4 C s
Vector 128 Occ=0.000000D+00 E= 2.844383D+00
MO Center= -2.8D-01, -6.4D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.359920 7 H s 10 2.234906 1 C s
14 -1.973050 1 C s 136 1.981358 6 H s
12 1.324412 1 C py 101 -1.312658 4 C s
43 1.282083 2 C s 39 -1.236880 2 C s
176 -0.914602 10 H s 156 -0.906861 8 H s
Vector 129 Occ=0.000000D+00 E= 2.862608D+00
MO Center= 3.2D-01, -1.0D+00, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.458228 2 C s 136 2.395020 6 H s
176 2.320761 10 H s 126 -1.985987 5 H s
106 -1.851939 4 C px 146 -1.674658 7 H s
110 1.517435 4 C px 12 1.465810 1 C py
166 1.448607 9 H s 138 -1.226726 6 H s
Vector 130 Occ=0.000000D+00 E= 2.929038D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.517692 10 H s 42 2.072817 2 C pz
41 -1.655947 2 C py 156 -1.651677 8 H s
136 -1.628832 6 H s 35 -1.468157 2 C s
178 -1.458607 10 H s 46 -1.402042 2 C pz
106 1.387031 4 C px 184 1.292083 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972929D+00
MO Center= -6.2D-01, -7.9D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.602952 1 C s 43 -5.391563 2 C s
166 3.039357 9 H s 156 2.746233 8 H s
136 2.250253 6 H s 10 -2.130289 1 C s
101 -2.083361 4 C s 6 -1.828085 1 C s
126 1.760743 5 H s 109 1.742186 4 C s
Vector 132 Occ=0.000000D+00 E= 3.036936D+00
MO Center= -4.2D-01, -7.2D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.623473 8 H s 10 2.448491 1 C s
126 2.050766 5 H s 105 -1.493272 4 C s
166 -1.125502 9 H s 106 1.116138 4 C px
123 0.977377 4 C dyz 36 0.871402 2 C px
164 0.865816 8 H pz 43 0.844559 2 C s
Vector 133 Occ=0.000000D+00 E= 3.139048D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.500956 7 H s 136 1.893968 6 H s
105 -1.692602 4 C s 109 1.389026 4 C s
43 -1.356595 2 C s 12 -1.282283 1 C py
10 -1.008487 1 C s 120 0.802393 4 C dxy
126 0.779721 5 H s 25 0.725281 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.202781D+00
MO Center= -9.0D-01, -6.0D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.320126 2 C s 166 -2.117858 9 H s
176 1.542011 10 H s 42 1.259786 2 C pz
28 1.247059 1 C dyz 13 -1.146366 1 C pz
156 1.099844 8 H s 40 -0.956198 2 C px
80 -0.956446 3 Cl s 26 0.877850 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238575D+00
MO Center= -9.1D-01, -5.3D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.278134 2 C s 109 -1.877178 4 C s
39 -1.780319 2 C s 156 1.660708 8 H s
14 -1.516781 1 C s 146 -1.386669 7 H s
26 1.095108 1 C dxz 176 -0.989749 10 H s
40 0.916076 2 C px 42 -0.831046 2 C pz
Vector 136 Occ=0.000000D+00 E= 3.271564D+00
MO Center= 1.4D-01, -1.3D+00, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.104421 5 H s 105 1.948512 4 C s
43 -1.540997 2 C s 10 1.423876 1 C s
121 -1.271324 4 C dxz 166 -1.247801 9 H s
156 -1.070835 8 H s 115 1.010522 4 C dxz
123 -0.972534 4 C dyz 146 -0.923521 7 H s
Vector 137 Occ=0.000000D+00 E= 3.288740D+00
MO Center= 2.0D-01, -1.3D+00, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.338500 1 C s 39 -1.698832 2 C s
120 -1.629558 4 C dxy 40 1.561566 2 C px
109 1.564326 4 C s 166 -1.130610 9 H s
114 1.018687 4 C dxy 123 0.898395 4 C dyz
53 0.846687 2 C dxx 106 -0.841707 4 C px
Vector 138 Occ=0.000000D+00 E= 3.350615D+00
MO Center= 2.3D-01, -9.5D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.193092 2 C s 109 -1.798191 4 C s
42 -1.647575 2 C pz 35 1.595612 2 C s
39 -1.502046 2 C s 64 1.483932 3 Cl s
80 -1.446908 3 Cl s 41 -1.437998 2 C py
156 1.415085 8 H s 10 -1.348536 1 C s
Vector 139 Occ=0.000000D+00 E= 3.400362D+00
MO Center= -9.1D-02, -1.1D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.989144 4 C s 10 -3.247888 1 C s
41 1.439424 2 C py 6 1.349463 1 C s
137 1.269052 6 H s 109 -1.261120 4 C s
120 -1.221703 4 C dxy 29 1.182803 1 C dzz
107 1.101556 4 C py 106 -1.083490 4 C px
Vector 140 Occ=0.000000D+00 E= 3.418868D+00
MO Center= -6.8D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.241698 1 C s 39 -3.121278 2 C s
43 -3.080638 2 C s 11 2.453696 1 C px
126 -2.129133 5 H s 40 2.074609 2 C px
109 2.030374 4 C s 6 -1.700236 1 C s
101 1.551966 4 C s 146 1.525465 7 H s
Vector 141 Occ=0.000000D+00 E= 3.446396D+00
MO Center= -9.6D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847980 2 C s 6 -1.659592 1 C s
156 1.658393 8 H s 35 1.563427 2 C s
146 1.460017 7 H s 109 -1.393071 4 C s
53 1.340153 2 C dxx 57 -1.245824 2 C dyz
27 -1.194807 1 C dyy 39 -1.147176 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508605D+00
MO Center= -7.4D-01, -5.4D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.960528 2 C s 109 -2.323194 4 C s
42 -1.991804 2 C pz 41 1.975214 2 C py
136 -1.974007 6 H s 101 1.822139 4 C s
176 -1.680059 10 H s 119 1.309185 4 C dxx
126 -1.306851 5 H s 53 1.102922 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.524659D+00
MO Center= -3.7D-01, -5.2D-01, -4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.763137 2 C s 10 -2.984677 1 C s
40 -2.584042 2 C px 11 -2.075256 1 C px
105 -1.984657 4 C s 43 -1.807483 2 C s
101 1.569929 4 C s 14 1.424918 1 C s
24 -1.285798 1 C dxx 126 -1.282089 5 H s
Vector 144 Occ=0.000000D+00 E= 3.536152D+00
MO Center= -9.7D-01, -3.5D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.724853 1 C s 42 1.685276 2 C pz
176 1.580230 10 H s 57 1.475677 2 C dyz
12 -1.323353 1 C py 25 -1.269573 1 C dxy
13 -1.261756 1 C pz 11 1.210981 1 C px
28 1.193395 1 C dyz 41 1.189877 2 C py
Vector 145 Occ=0.000000D+00 E= 3.560616D+00
MO Center= -7.8D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.504382 4 C s 109 -1.952302 4 C s
40 -1.692867 2 C px 156 -1.677273 8 H s
57 -1.597621 2 C dyz 41 1.528923 2 C py
9 1.503799 1 C pz 107 1.493193 4 C py
39 -1.448646 2 C s 10 -1.385375 1 C s
Vector 146 Occ=0.000000D+00 E= 3.588355D+00
MO Center= -2.8D-01, -6.2D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.902292 2 C s 109 2.686053 4 C s
105 -2.425108 4 C s 43 -1.897018 2 C s
41 -1.798197 2 C py 42 1.625335 2 C pz
106 1.499247 4 C px 45 1.302074 2 C py
102 1.300846 4 C px 176 1.274331 10 H s
Vector 147 Occ=0.000000D+00 E= 3.633587D+00
MO Center= -6.5D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.138588 4 C s 39 2.958790 2 C s
54 -2.481902 2 C dxy 43 2.456720 2 C s
107 -2.172455 4 C py 55 2.142211 2 C dxz
25 -1.476504 1 C dxy 103 -1.341029 4 C py
80 -1.333393 3 Cl s 14 -1.207983 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660484D+00
MO Center= -4.3D-01, -3.6D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.328844 2 C s 176 -3.572016 10 H s
6 3.146724 1 C s 156 -2.801529 8 H s
166 -2.402383 9 H s 14 -2.297483 1 C s
35 2.198454 2 C s 29 2.053150 1 C dzz
40 1.912125 2 C px 55 -1.840838 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688073D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.184274 8 H s 9 2.961165 1 C pz
166 2.614737 9 H s 13 2.382024 1 C pz
28 -2.177490 1 C dyz 43 2.079867 2 C s
176 1.968747 10 H s 57 1.909157 2 C dyz
146 1.695417 7 H s 27 -1.678172 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.712585D+00
MO Center= -6.5D-01, -4.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.610215 2 C s 126 -2.893244 5 H s
146 2.735722 7 H s 8 -2.403298 1 C py
166 -2.249383 9 H s 109 -2.143847 4 C s
101 1.804102 4 C s 25 1.618307 1 C dxy
12 -1.604373 1 C py 136 -1.459843 6 H s
Vector 151 Occ=0.000000D+00 E= 3.721881D+00
MO Center= -4.2D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.306528 2 C s 14 -3.173438 1 C s
109 -2.960396 4 C s 136 -2.641867 6 H s
101 2.608018 4 C s 119 2.306325 4 C dxx
176 -2.121580 10 H s 58 1.879163 2 C dzz
146 -1.741935 7 H s 166 1.693266 9 H s
Vector 152 Occ=0.000000D+00 E= 3.808742D+00
MO Center= -1.3D+00, -5.8D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.554694 7 H s 120 -1.389649 4 C dxy
54 -1.299685 2 C dxy 136 -1.279883 6 H s
102 1.137770 4 C px 126 0.942322 5 H s
119 0.928248 4 C dxx 123 0.906105 4 C dyz
8 -0.852497 1 C py 27 -0.772670 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.834680D+00
MO Center= -5.0D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.533694 6 H s 102 2.370670 4 C px
120 -2.114817 4 C dxy 146 2.003680 7 H s
123 1.756240 4 C dyz 126 1.645206 5 H s
119 1.536929 4 C dxx 39 -1.471853 2 C s
109 -1.469070 4 C s 54 -1.264068 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.931868D+00
MO Center= -4.3D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.942368 2 C s 25 -0.780983 1 C dxy
176 -0.768932 10 H s 14 -0.740696 1 C s
109 -0.719675 4 C s 129 0.581745 5 H px
136 0.556743 6 H s 8 0.550825 1 C py
39 0.531398 2 C s 102 -0.521299 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963749D+00
MO Center= 3.6D-01, -1.5D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.690642 1 C s 43 -2.592524 2 C s
15 0.863948 1 C px 105 0.814284 4 C s
44 0.779123 2 C px 11 -0.648795 1 C px
136 -0.644844 6 H s 57 0.635040 2 C dyz
140 0.637766 6 H py 143 -0.594502 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974825D+00
MO Center= 8.7D-01, -1.8D+00, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.933505 2 C s 39 1.816304 2 C s
10 -0.969835 1 C s 141 0.929725 6 H pz
80 -0.884586 3 Cl s 144 -0.821089 6 H pz
109 -0.807233 4 C s 64 -0.800857 3 Cl s
108 0.740682 4 C pz 127 -0.640769 5 H s
Vector 157 Occ=0.000000D+00 E= 3.984194D+00
MO Center= -6.0D-01, -1.0D+00, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.178729 2 C s 109 -1.720429 4 C s
14 1.521984 1 C s 46 1.446002 2 C pz
80 -1.434133 3 Cl s 11 -1.313164 1 C px
136 -1.251364 6 H s 110 1.114137 4 C px
39 -1.023062 2 C s 176 1.005697 10 H s
Vector 158 Occ=0.000000D+00 E= 4.041573D+00
MO Center= -1.0D+00, -2.8D-01, -5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.248294 6 H s 42 1.232430 2 C pz
39 1.174793 2 C s 176 1.058223 10 H s
105 -0.888382 4 C s 119 -0.868023 4 C dxx
177 0.820234 10 H s 35 -0.797330 2 C s
64 -0.768431 3 Cl s 146 -0.758604 7 H s
Vector 159 Occ=0.000000D+00 E= 4.057260D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.435112 1 C s 43 -1.892695 2 C s
11 -1.275097 1 C px 39 -1.246077 2 C s
105 1.156010 4 C s 44 1.004674 2 C px
147 -0.911135 7 H s 126 -0.868922 5 H s
64 0.856645 3 Cl s 6 0.839548 1 C s
Vector 160 Occ=0.000000D+00 E= 4.093645D+00
MO Center= -2.3D-01, -3.4D-01, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.372522 2 C s 43 -1.957132 2 C s
105 -1.780122 4 C s 41 -1.374352 2 C py
14 1.363115 1 C s 40 -1.049233 2 C px
64 0.921241 3 Cl s 35 -0.839740 2 C s
53 -0.707521 2 C dxx 10 -0.703613 1 C s
Vector 161 Occ=0.000000D+00 E= 4.106310D+00
MO Center= -3.0D-01, -7.8D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.772823 2 C s 105 -1.330177 4 C s
107 -1.187435 4 C py 101 1.087567 4 C s
119 0.902841 4 C dxx 13 0.893295 1 C pz
136 -0.766254 6 H s 157 -0.728771 8 H s
14 0.625625 1 C s 166 0.618242 9 H s
Vector 162 Occ=0.000000D+00 E= 4.135692D+00
MO Center= -2.7D-01, -6.8D-02, -9.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.074506 4 C s 41 1.474585 2 C py
42 -1.134815 2 C pz 10 -0.970332 1 C s
182 0.947859 10 H px 40 -0.899151 2 C px
179 -0.902294 10 H px 107 0.880910 4 C py
39 -0.854804 2 C s 43 -0.784146 2 C s
Vector 163 Occ=0.000000D+00 E= 4.145460D+00
MO Center= -1.4D+00, -2.2D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.955302 1 C pz 10 0.944024 1 C s
28 0.872767 1 C dyz 12 0.838935 1 C py
39 -0.839313 2 C s 40 0.832096 2 C px
41 -0.756267 2 C py 160 0.738192 8 H py
163 -0.736557 8 H py 151 0.706606 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.182388D+00
MO Center= -8.6D-01, -1.1D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.050656 2 C s 105 -1.722063 4 C s
107 -1.311594 4 C py 10 -1.244921 1 C s
12 1.228202 1 C py 106 0.993721 4 C px
41 -0.935901 2 C py 136 -0.907928 6 H s
43 0.836344 2 C s 119 0.824494 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.261135D+00
MO Center= -1.6D-01, -1.0D+00, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.989199 2 C s 105 -3.076828 4 C s
136 1.960909 6 H s 126 1.899430 5 H s
121 1.751567 4 C dxz 43 1.733605 2 C s
103 1.492328 4 C py 10 -1.317471 1 C s
11 -1.167608 1 C px 37 1.113580 2 C py
Vector 166 Occ=0.000000D+00 E= 4.296964D+00
MO Center= -1.5D+00, -4.9D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.264110 2 C s 10 2.244960 1 C s
64 -1.956843 3 Cl s 14 1.822998 1 C s
109 -1.696168 4 C s 136 1.390254 6 H s
40 -1.198476 2 C px 119 -1.179347 4 C dxx
156 -1.174866 8 H s 7 -1.078521 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533765D+00
MO Center= -3.2D-01, -8.3D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.473962 2 C s 80 -3.135576 3 Cl s
14 2.231967 1 C s 109 -1.598110 4 C s
64 1.355115 3 Cl s 177 -1.301189 10 H s
46 1.020926 2 C pz 6 0.972738 1 C s
157 -0.927438 8 H s 137 -0.838109 6 H s
Vector 168 Occ=0.000000D+00 E= 4.606217D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.253275 3 Cl s 63 6.869741 3 Cl s
90 -4.360777 3 Cl dxx 93 -4.317526 3 Cl dyy
95 -4.291858 3 Cl dzz 62 -3.716469 3 Cl s
109 3.421985 4 C s 84 -3.229274 3 Cl dxx
87 -3.231765 3 Cl dyy 89 -3.240867 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.803799D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547810 2 C px 43 -1.469483 2 C s
7 1.334632 1 C px 103 -1.208151 4 C py
40 1.135898 2 C px 64 -1.050074 3 Cl s
80 0.969050 3 Cl s 37 -0.946436 2 C py
24 0.894903 1 C dxx 6 0.888981 1 C s
Vector 170 Occ=0.000000D+00 E= 4.917213D+00
MO Center= 4.7D-01, -1.7D+00, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.338741 2 C s 110 1.025829 4 C px
127 1.016403 5 H s 137 -0.983969 6 H s
102 -0.974108 4 C px 114 0.902918 4 C dxy
14 -0.886505 1 C s 104 0.817717 4 C pz
109 -0.820641 4 C s 139 -0.732183 6 H px
Vector 171 Occ=0.000000D+00 E= 4.962352D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.634062 2 C s 14 -1.797204 1 C s
177 -1.190853 10 H s 37 -1.032152 2 C py
56 0.994528 2 C dyy 38 0.900801 2 C pz
109 -0.902395 4 C s 101 -0.890643 4 C s
103 -0.888186 4 C py 178 -0.883594 10 H s
Vector 172 Occ=0.000000D+00 E= 5.029757D+00
MO Center= -1.7D+00, -6.6D-01, -5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.454080 1 C pz 166 1.253607 9 H s
22 -1.144940 1 C dyz 55 1.030133 2 C dxz
176 0.936231 10 H s 126 -0.930759 5 H s
64 -0.915732 3 Cl s 43 -0.904802 2 C s
156 -0.858438 8 H s 20 -0.849639 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047324D+00
MO Center= -1.6D+00, -1.0D-03, -5.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.642095 2 C s 109 -2.487300 4 C s
8 1.456857 1 C py 146 -1.274476 7 H s
54 1.079531 2 C dxy 39 -1.000389 2 C s
150 0.922267 7 H py 19 -0.871276 1 C dxy
14 -0.778525 1 C s 147 0.664272 7 H s
Vector 174 Occ=0.000000D+00 E= 8.662651D+00
MO Center= 4.4D-01, -1.3D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.356078 4 C s 105 5.087568 4 C s
39 4.558401 2 C s 43 -3.365529 2 C s
113 -2.889553 4 C dxx 116 -2.893104 4 C dyy
118 -2.885879 4 C dzz 35 2.517154 2 C s
119 -2.111830 4 C dxx 124 -2.077619 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785956D+00
MO Center= -6.7D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.791699 2 C s 6 4.773417 1 C s
10 4.030671 1 C s 35 3.957229 2 C s
105 -3.533027 4 C s 43 -3.153668 2 C s
47 -2.240081 2 C dxx 18 -2.211956 1 C dxx
52 -2.197669 2 C dzz 21 -2.176025 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.822456D+00
MO Center= -8.1D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.649912 1 C s 39 -6.212631 2 C s
6 4.511283 1 C s 35 -3.270525 2 C s
105 3.117853 4 C s 21 -2.390323 1 C dyy
23 -2.389734 1 C dzz 18 -2.318295 1 C dxx
29 -2.124943 1 C dzz 27 -2.107839 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441435D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024337 3 Cl s 63 4.807455 3 Cl s
61 -3.154025 3 Cl s 84 -2.580533 3 Cl dxx
87 -2.582906 3 Cl dyy 89 -2.582809 3 Cl dzz
90 -2.009708 3 Cl dxx 93 -1.996062 3 Cl dyy
95 -1.995790 3 Cl dzz 80 -1.479800 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613395D+01
MO Center= 4.8D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.437540 3 Cl pz 67 -2.416640 3 Cl pz
69 2.416582 3 Cl py 66 2.395793 3 Cl py
43 -1.788676 2 C s 73 1.736965 3 Cl pz
72 -1.720236 3 Cl py 109 1.200440 4 C s
76 -0.950599 3 Cl pz 75 0.940668 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615664D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.223454 3 Cl px 65 3.196336 3 Cl px
71 -2.298415 3 Cl px 74 1.259458 3 Cl px
70 -1.119139 3 Cl pz 67 -1.109891 3 Cl pz
73 0.800250 3 Cl pz 39 0.613617 2 C s
77 -0.587648 3 Cl px 69 -0.570973 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722599D+01
MO Center= 4.7D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.481371 3 Cl py 69 2.477598 3 Cl py
67 2.250876 3 Cl pz 70 2.247305 3 Cl pz
39 2.033082 2 C s 72 -1.926366 3 Cl py
73 -1.749883 3 Cl pz 75 1.394864 3 Cl py
43 -1.376647 2 C s 76 1.274409 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457333D+01
MO Center= 4.5D-01, -1.4D+00, -2.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.161339 4 C s 101 5.680416 4 C s
39 5.082207 2 C s 97 -4.054279 4 C s
43 -3.410887 2 C s 116 -2.457108 4 C dyy
118 -2.451545 4 C dzz 113 -2.424140 4 C dxx
96 2.305481 4 C s 14 2.265339 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496216D+01
MO Center= -1.2D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.219241 1 C s 6 5.408241 1 C s
39 4.433934 2 C s 2 -4.055059 1 C s
105 -3.083024 4 C s 18 -2.481716 1 C dxx
24 -2.476442 1 C dxx 21 -2.447207 1 C dyy
23 -2.457551 1 C dzz 27 -2.380795 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535444D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.212927 2 C s 10 -5.780569 1 C s
105 -4.512180 4 C s 35 3.944954 2 C s
31 -3.817682 2 C s 43 -3.653700 2 C s
58 -2.950372 2 C dzz 56 -2.829303 2 C dyy
53 -2.811579 2 C dxx 109 2.631484 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764402 3 Cl s
59 -1.555375 3 Cl s 64 1.153463 3 Cl s
63 1.091727 3 Cl s 62 0.778538 3 Cl s
84 -0.619381 3 Cl dxx 87 -0.619915 3 Cl dyy
89 -0.619859 3 Cl dzz 90 -0.455967 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061627D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453222 2 C s
39 0.072343 2 C s 43 -0.026637 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056303D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052618 4 C s 101 0.034185 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054740D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453583 1 C s
10 0.052900 1 C s 6 0.030874 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794241D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025671 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517484D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.908683 3 Cl pz 66 0.724154 3 Cl py
65 0.427483 3 Cl px 70 0.246312 3 Cl pz
69 0.196303 3 Cl py 68 0.115876 3 Cl px
73 0.033950 3 Cl pz 72 0.027421 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512690D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933552 3 Cl px 67 -0.729000 3 Cl pz
66 0.363689 3 Cl py 68 0.252955 3 Cl px
70 -0.197526 3 Cl pz 69 0.098547 3 Cl py
71 0.033665 3 Cl px 73 -0.026317 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512400D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.936560 3 Cl py 65 -0.693420 3 Cl px
67 -0.420738 3 Cl pz 69 0.253767 3 Cl py
68 -0.187883 3 Cl px 70 -0.113996 3 Cl pz
72 0.034135 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.565442D-01
MO Center= 4.2D-02, 1.3D-01, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428722 3 Cl s 35 0.320776 2 C s
62 -0.250992 3 Cl s 6 0.160686 1 C s
64 0.143872 3 Cl s 61 -0.130924 3 Cl s
101 0.128755 4 C s 31 -0.110898 2 C s
80 0.095558 3 Cl s 105 0.074030 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472102D-01
MO Center= -2.4D-01, 1.6D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486297 3 Cl s 62 -0.284531 3 Cl s
6 -0.271380 1 C s 64 0.200753 3 Cl s
35 -0.173924 2 C s 61 -0.148451 3 Cl s
101 -0.124643 4 C s 2 0.095947 1 C s
80 0.086924 3 Cl s 10 -0.078681 1 C s
Vector 11 Occ=1.000000D+00 E=-7.743686D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321216 4 C s 6 0.299264 1 C s
105 -0.151674 4 C s 35 -0.122658 2 C s
10 0.119295 1 C s 97 0.117693 4 C s
63 0.109807 3 Cl s 2 -0.105827 1 C s
36 -0.098237 2 C px 96 0.077654 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626532D-01
MO Center= 8.4D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306359 2 C s 101 -0.233976 4 C s
63 -0.142833 3 Cl s 6 -0.130894 1 C s
105 -0.119398 4 C s 176 0.115254 10 H s
126 -0.110658 5 H s 175 0.109891 10 H s
31 -0.094301 2 C s 125 -0.093176 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568195D-01
MO Center= -5.3D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220095 2 C s 136 0.166240 6 H s
102 0.163620 4 C px 38 -0.149477 2 C pz
98 0.118932 4 C px 135 0.116472 6 H s
9 -0.108051 1 C pz 42 -0.107307 2 C pz
146 0.101311 7 H s 176 0.099495 10 H s
Vector 14 Occ=1.000000D+00 E=-5.173850D-01
MO Center= -7.8D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192129 1 C py 166 -0.169004 9 H s
37 0.156915 2 C py 4 0.131330 1 C py
64 -0.125432 3 Cl s 165 -0.125046 9 H s
74 -0.123601 3 Cl px 76 -0.122095 3 Cl pz
12 0.119828 1 C py 9 0.107561 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.014723D-01
MO Center= -3.8D-01, -9.0D-01, -7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.175954 5 H s 156 -0.150636 8 H s
36 -0.145047 2 C px 103 -0.145613 4 C py
9 -0.140057 1 C pz 125 0.124907 5 H s
7 0.123994 1 C px 75 0.119246 3 Cl py
38 -0.105634 2 C pz 155 -0.105584 8 H s
Vector 16 Occ=1.000000D+00 E=-4.489197D-01
MO Center= -2.4D-01, -6.0D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.198081 2 C px 7 0.183055 1 C px
40 -0.156784 2 C px 102 0.155716 4 C px
136 0.152647 6 H s 32 -0.127470 2 C px
146 -0.126138 7 H s 106 0.124463 4 C px
3 0.122125 1 C px 75 0.117756 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.443295D-01
MO Center= -8.0D-01, -3.3D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.161923 8 H s 43 -0.155367 2 C s
8 0.154133 1 C py 76 0.144374 3 Cl pz
37 -0.141014 2 C py 9 -0.139180 1 C pz
146 0.136714 7 H s 12 0.124810 1 C py
155 -0.120102 8 H s 176 -0.118685 10 H s
Vector 18 Occ=1.000000D+00 E=-4.248906D-01
MO Center= -4.2D-01, -3.7D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243315 3 Cl py 76 0.198175 3 Cl pz
66 -0.155445 3 Cl py 166 -0.156157 9 H s
38 -0.146476 2 C pz 42 -0.133014 2 C pz
9 0.131870 1 C pz 64 0.131638 3 Cl s
67 -0.126810 3 Cl pz 37 -0.125865 2 C py
Vector 19 Occ=1.000000D+00 E=-3.587807D-01
MO Center= 4.1D-01, 7.6D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.340075 3 Cl py 74 -0.301368 3 Cl px
76 -0.281062 3 Cl pz 78 0.239692 3 Cl py
77 -0.210257 3 Cl px 66 -0.208406 3 Cl py
43 0.197699 2 C s 79 -0.192964 3 Cl pz
65 0.184880 3 Cl px 67 0.172856 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556089D-01
MO Center= 3.6D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.425276 3 Cl px 77 0.296749 3 Cl px
76 -0.289743 3 Cl pz 65 -0.261123 3 Cl px
79 -0.206095 3 Cl pz 71 0.198645 3 Cl px
67 0.177457 3 Cl pz 73 -0.134880 3 Cl pz
75 0.134975 3 Cl py 176 -0.129731 10 H s
Vector 21 Occ=0.000000D+00 E=-5.716860D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.796727 2 C s 109 -0.759372 4 C s
80 -0.703348 3 Cl s 105 -0.563634 4 C s
46 0.440544 2 C pz 110 0.339240 4 C px
108 0.330524 4 C pz 39 0.322086 2 C s
112 0.222796 4 C pz 127 0.217209 5 H s
Vector 22 Occ=0.000000D+00 E=-9.566487D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.807082 1 C s 43 -2.128576 2 C s
109 1.835979 4 C s 178 -1.341269 10 H s
168 -1.261396 9 H s 148 -1.031157 7 H s
44 0.853781 2 C px 138 -0.811704 6 H s
158 -0.809491 8 H s 46 -0.758609 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.608915D-02
MO Center= -5.3D-01, -8.9D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.232379 2 C s 14 -4.274217 1 C s
178 -3.149455 10 H s 158 1.679671 8 H s
128 1.553370 5 H s 138 -0.987457 6 H s
45 0.776356 2 C py 168 0.747444 9 H s
46 -0.690181 2 C pz 110 0.565686 4 C px
Vector 24 Occ=0.000000D+00 E= 1.866956D-02
MO Center= 4.9D-02, -1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.331791 1 C s 138 2.518737 6 H s
148 -2.199739 7 H s 43 -1.934018 2 C s
128 1.393430 5 H s 109 -1.241129 4 C s
110 -1.001444 4 C px 178 -0.967614 10 H s
46 -0.816250 2 C pz 16 0.660276 1 C py
Vector 25 Occ=0.000000D+00 E= 3.301117D-02
MO Center= -1.7D+00, -9.2D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.973814 9 H s 43 2.602868 2 C s
158 -2.190811 8 H s 148 -1.983794 7 H s
80 -1.597474 3 Cl s 16 0.974261 1 C py
17 0.957712 1 C pz 109 0.807225 4 C s
45 0.554504 2 C py 46 0.541390 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.246588D-02
MO Center= -7.1D-02, -8.8D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.976143 2 C s 138 4.563376 6 H s
14 -4.245639 1 C s 109 -4.197756 4 C s
178 -3.808795 10 H s 128 -3.508622 5 H s
148 2.532918 7 H s 110 -1.938478 4 C px
112 1.611773 4 C pz 111 -1.576243 4 C py
Vector 27 Occ=0.000000D+00 E= 5.054667D-02
MO Center= -1.2D+00, -9.1D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.882554 4 C s 43 4.745971 2 C s
128 4.435975 5 H s 158 -4.451906 8 H s
148 4.099372 7 H s 138 -3.351119 6 H s
110 3.088713 4 C px 16 -2.007949 1 C py
44 -1.205383 2 C px 46 1.158235 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.264539D-02
MO Center= 3.7D-01, 9.1D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.499058 1 C s 109 3.939883 4 C s
80 -3.794401 3 Cl s 43 -3.686351 2 C s
45 2.165691 2 C py 46 2.128012 2 C pz
82 1.584788 3 Cl py 44 1.447722 2 C px
168 -1.452390 9 H s 83 1.392704 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.380907D-02
MO Center= 2.9D-01, -4.3D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.306925 2 C s 109 -11.713265 4 C s
14 -8.440560 1 C s 46 3.749601 2 C pz
178 3.708515 10 H s 168 -3.405257 9 H s
15 -3.235998 1 C px 45 -2.615338 2 C py
111 -2.554657 4 C py 44 -2.469581 2 C px
Vector 30 Occ=0.000000D+00 E= 8.283265D-02
MO Center= -3.0D-01, -5.0D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.097296 3 Cl s 45 -3.675628 2 C py
158 2.694888 8 H s 109 -1.921608 4 C s
128 -1.770270 5 H s 111 -1.643805 4 C py
46 -1.503448 2 C pz 16 1.447560 1 C py
15 1.045603 1 C px 81 -1.034202 3 Cl px
Vector 31 Occ=0.000000D+00 E= 8.943571D-02
MO Center= -2.4D-01, -5.2D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.033407 2 C s 14 -12.820087 1 C s
109 -11.046505 4 C s 44 -4.232351 2 C px
15 -4.050488 1 C px 45 -3.457988 2 C py
178 3.289846 10 H s 46 3.201312 2 C pz
110 3.148297 4 C px 80 -2.944553 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084298D-01
MO Center= -3.8D-01, 7.2D-02, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.955298 2 C s 109 -9.773265 4 C s
45 -5.206262 2 C py 168 3.515009 9 H s
158 -3.008664 8 H s 17 2.971127 1 C pz
111 -2.582217 4 C py 138 -2.433496 6 H s
44 2.301468 2 C px 14 -2.064854 1 C s
Vector 33 Occ=0.000000D+00 E= 1.098767D-01
MO Center= 3.0D-01, -5.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.828533 2 C s 128 -4.564531 5 H s
109 3.432757 4 C s 111 -2.803069 4 C py
14 -2.385289 1 C s 44 -1.703596 2 C px
112 1.688078 4 C pz 158 1.683354 8 H s
148 -1.576264 7 H s 127 -1.041484 5 H s
Vector 34 Occ=0.000000D+00 E= 1.148271D-01
MO Center= -6.0D-01, -8.6D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.843080 4 C s 43 -7.607516 2 C s
14 -7.464613 1 C s 44 -7.056513 2 C px
46 -5.023056 2 C pz 15 -4.701926 1 C px
80 4.280408 3 Cl s 111 4.033795 4 C py
45 3.617003 2 C py 168 -2.804576 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279550D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.890282 4 C s 14 -10.101460 1 C s
45 6.316808 2 C py 46 -3.290483 2 C pz
158 -3.299322 8 H s 44 -3.266843 2 C px
15 -3.133952 1 C px 16 -2.959633 1 C py
111 2.744079 4 C py 17 2.383856 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306491D-01
MO Center= 3.2D-01, 2.5D-03, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.157033 1 C s 44 11.958750 2 C px
43 -10.209178 2 C s 111 -5.789911 4 C py
128 -5.736889 5 H s 109 -5.542885 4 C s
15 5.493451 1 C px 112 2.973942 4 C pz
110 -2.664662 4 C px 82 -1.505934 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.361640D-01
MO Center= -3.4D-01, 1.9D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.282826 2 C s 80 -9.463350 3 Cl s
14 -5.717577 1 C s 109 -5.447151 4 C s
46 5.196822 2 C pz 15 -4.300235 1 C px
17 -3.183690 1 C pz 148 -3.058071 7 H s
178 -2.727686 10 H s 45 2.584898 2 C py
Vector 38 Occ=0.000000D+00 E= 1.385964D-01
MO Center= -6.4D-01, -1.0D+00, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.781840 1 C s 43 -11.204842 2 C s
44 5.584743 2 C px 109 -3.871312 4 C s
46 -3.749098 2 C pz 80 3.715121 3 Cl s
45 -3.342245 2 C py 15 2.851510 1 C px
168 -2.822106 9 H s 112 2.697112 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481502D-01
MO Center= 5.5D-02, -7.5D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.115316 2 C s 110 5.714606 4 C px
138 -5.498703 6 H s 109 -5.070472 4 C s
178 -4.772215 10 H s 148 3.715266 7 H s
15 3.405223 1 C px 158 2.878493 8 H s
16 -2.484066 1 C py 44 2.418378 2 C px
Vector 40 Occ=0.000000D+00 E= 1.507864D-01
MO Center= 2.2D-01, -9.1D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.225447 2 C pz 178 5.613350 10 H s
138 -5.015915 6 H s 17 -3.828363 1 C pz
80 -3.284098 3 Cl s 109 3.271782 4 C s
158 3.081005 8 H s 110 3.061131 4 C px
168 -2.813649 9 H s 105 -2.636720 4 C s
Vector 41 Occ=0.000000D+00 E= 1.595316D-01
MO Center= -4.8D-01, -5.9D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.557519 4 C s 43 -15.678323 2 C s
14 -7.515624 1 C s 148 -6.156595 7 H s
111 5.267577 4 C py 16 4.631028 1 C py
44 -3.769059 2 C px 158 3.395130 8 H s
110 -3.355744 4 C px 45 3.074009 2 C py
Vector 42 Occ=0.000000D+00 E= 1.662382D-01
MO Center= -9.2D-02, -9.1D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.373886 2 C s 14 -17.977735 1 C s
138 9.418945 6 H s 109 -8.810445 4 C s
128 -8.379551 5 H s 110 -7.901318 4 C px
112 6.040181 4 C pz 178 -6.004356 10 H s
46 -4.042739 2 C pz 158 3.771038 8 H s
Vector 43 Occ=0.000000D+00 E= 1.835753D-01
MO Center= -7.7D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.723695 2 C s 109 -27.281803 4 C s
14 -24.582605 1 C s 44 -8.349137 2 C px
46 7.526367 2 C pz 110 7.503395 4 C px
80 -6.258430 3 Cl s 45 -6.096944 2 C py
15 -4.688444 1 C px 111 -4.684654 4 C py
Vector 44 Occ=0.000000D+00 E= 1.871279D-01
MO Center= -9.8D-01, -8.4D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.971056 4 C s 80 -7.502733 3 Cl s
168 7.208723 9 H s 14 -6.297288 1 C s
16 4.374616 1 C py 148 -4.130365 7 H s
43 3.649733 2 C s 45 3.555972 2 C py
105 -3.519184 4 C s 17 2.977140 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.182406D-01
MO Center= -9.5D-01, -3.0D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.972712 4 C s 45 5.619487 2 C py
43 -5.226358 2 C s 178 -4.491839 10 H s
46 -3.827360 2 C pz 111 2.856607 4 C py
147 -2.570981 7 H s 158 -2.315425 8 H s
177 -2.240844 10 H s 157 2.026572 8 H s
Vector 46 Occ=0.000000D+00 E= 2.320307D-01
MO Center= -7.5D-01, -9.8D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.593077 1 C s 43 -14.329795 2 C s
44 7.542978 2 C px 15 4.015007 1 C px
127 -3.357248 5 H s 105 2.587136 4 C s
110 -2.543750 4 C px 112 1.997448 4 C pz
167 -1.977542 9 H s 45 -1.729796 2 C py
Vector 47 Occ=0.000000D+00 E= 2.402235D-01
MO Center= -6.3D-01, 8.0D-03, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.504673 4 C s 80 -14.107525 3 Cl s
43 -9.811938 2 C s 45 8.738985 2 C py
110 -4.287801 4 C px 14 3.994249 1 C s
111 4.001077 4 C py 16 3.150646 1 C py
64 3.134497 3 Cl s 83 3.055610 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.498784D-01
MO Center= 1.3D-01, -3.7D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.378387 2 C s 80 -19.210511 3 Cl s
14 -10.442563 1 C s 46 8.088199 2 C pz
109 -5.761765 4 C s 82 4.190336 3 Cl py
110 3.970464 4 C px 137 -3.618115 6 H s
83 3.433361 3 Cl pz 138 -3.260627 6 H s
Vector 49 Occ=0.000000D+00 E= 2.891963D-01
MO Center= 3.4D-01, -7.0D-01, -5.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.095287 2 C s 109 -12.972042 4 C s
14 -11.894365 1 C s 44 5.162150 2 C px
177 -5.116188 10 H s 110 -4.623023 4 C px
178 -4.570046 10 H s 111 -4.238589 4 C py
112 4.141267 4 C pz 138 3.796703 6 H s
Vector 50 Occ=0.000000D+00 E= 3.007102D-01
MO Center= -8.0D-01, -4.9D-01, -3.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.440381 1 C s 43 -11.118364 2 C s
10 9.078898 1 C s 39 -8.053824 2 C s
109 5.554899 4 C s 147 -4.073308 7 H s
148 -3.978976 7 H s 105 3.265039 4 C s
127 -3.142127 5 H s 157 -3.086601 8 H s
Vector 51 Occ=0.000000D+00 E= 3.112051D-01
MO Center= 3.7D-02, -7.1D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.451440 1 C s 109 -8.906946 4 C s
110 6.317996 4 C px 46 6.060127 2 C pz
39 -5.693326 2 C s 105 4.854494 4 C s
138 -4.559198 6 H s 15 4.520273 1 C px
45 -4.143084 2 C py 178 3.725490 10 H s
Vector 52 Occ=0.000000D+00 E= 3.371657D-01
MO Center= -7.2D-01, -4.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.205528 2 C s 109 -24.367318 4 C s
80 -18.992471 3 Cl s 46 8.132712 2 C pz
157 -5.781795 8 H s 177 -5.419171 10 H s
14 5.351640 1 C s 111 -5.106833 4 C py
110 4.710290 4 C px 167 -3.767612 9 H s
Vector 53 Occ=0.000000D+00 E= 4.158506D-01
MO Center= -6.3D-01, -3.8D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.961739 1 C s 105 -6.760541 4 C s
14 4.568773 1 C s 6 -2.476598 1 C s
167 -2.464177 9 H s 44 2.375190 2 C px
101 2.328288 4 C s 43 -2.040052 2 C s
39 1.995087 2 C s 157 -1.847497 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238842D-01
MO Center= 2.2D-01, 2.3D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.774588 2 C s 105 -6.555407 4 C s
109 -6.206583 4 C s 14 -5.534288 1 C s
80 -4.230332 3 Cl s 10 -3.728109 1 C s
45 -2.560086 2 C py 39 -2.508921 2 C s
101 2.448130 4 C s 46 2.361405 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.421561D-01
MO Center= -5.7D-01, 2.0D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.319087 2 C s 109 -6.591825 4 C s
46 5.402994 2 C pz 105 -4.202305 4 C s
10 -3.923045 1 C s 110 3.824706 4 C px
178 3.737612 10 H s 80 -3.544579 3 Cl s
44 -3.453703 2 C px 39 3.378025 2 C s
Vector 56 Occ=0.000000D+00 E= 4.513412D-01
MO Center= -2.9D-01, -7.5D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.793827 2 C s 10 4.810651 1 C s
128 4.363484 5 H s 110 3.837072 4 C px
80 -3.712247 3 Cl s 138 -3.335828 6 H s
147 -2.899411 7 H s 112 -2.673116 4 C pz
39 -2.375682 2 C s 127 2.221875 5 H s
Vector 57 Occ=0.000000D+00 E= 4.624722D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.197112 4 C s 43 -6.681052 2 C s
105 -5.886960 4 C s 39 4.812471 2 C s
45 3.423560 2 C py 64 -3.095742 3 Cl s
80 -2.840147 3 Cl s 111 2.235244 4 C py
101 2.157679 4 C s 148 -2.167183 7 H s
Vector 58 Occ=0.000000D+00 E= 4.802205D-01
MO Center= -1.5D-01, -3.1D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.557666 4 C s 39 -5.485263 2 C s
10 4.946922 1 C s 109 -3.369303 4 C s
43 -2.545226 2 C s 64 2.520804 3 Cl s
46 2.420673 2 C pz 17 -2.202183 1 C pz
128 2.068152 5 H s 101 -1.958461 4 C s
Vector 59 Occ=0.000000D+00 E= 4.935463D-01
MO Center= 4.2D-02, 2.1D-01, 5.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.393954 4 C s 10 6.660288 1 C s
43 -5.414142 2 C s 14 -3.577743 1 C s
80 3.376938 3 Cl s 39 -2.835841 2 C s
44 -2.179830 2 C px 6 -1.882600 1 C s
46 -1.772003 2 C pz 45 1.755069 2 C py
Vector 60 Occ=0.000000D+00 E= 4.989491D-01
MO Center= 3.1D-01, 8.1D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.027043 2 C s 10 -3.307189 1 C s
14 2.986340 1 C s 44 2.051651 2 C px
105 -1.905399 4 C s 77 -1.855457 3 Cl px
138 -1.813109 6 H s 15 1.596214 1 C px
43 -1.478659 2 C s 110 1.214317 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093878D-01
MO Center= -2.1D-01, 6.5D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.460438 2 C s 14 -12.158659 1 C s
10 9.208825 1 C s 39 -8.931712 2 C s
46 6.834162 2 C pz 109 -5.741469 4 C s
80 -5.682642 3 Cl s 44 -4.860593 2 C px
178 3.603193 10 H s 15 -2.792132 1 C px
Vector 62 Occ=0.000000D+00 E= 5.258805D-01
MO Center= -9.0D-02, -7.0D-02, 7.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.056043 2 C s 14 -11.400161 1 C s
80 -5.011677 3 Cl s 105 -2.736217 4 C s
64 2.388369 3 Cl s 178 -2.355553 10 H s
44 -2.304444 2 C px 168 2.303806 9 H s
177 -2.262603 10 H s 46 -2.108134 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.350614D-01
MO Center= 2.7D-01, -4.9D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.276911 2 C s 39 9.601647 2 C s
109 4.507994 4 C s 35 -2.599428 2 C s
111 2.388719 4 C py 45 2.056812 2 C py
107 -1.913547 4 C py 46 -1.772316 2 C pz
44 -1.577031 2 C px 58 -1.340013 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.476955D-01
MO Center= 1.2D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.643944 4 C s 109 -6.365866 4 C s
43 3.997979 2 C s 39 -3.853523 2 C s
64 -2.419940 3 Cl s 101 -2.338787 4 C s
45 -2.206931 2 C py 138 2.102155 6 H s
127 -1.446142 5 H s 122 -1.422020 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543322D-01
MO Center= -3.4D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.552141 2 C s 10 -7.206570 1 C s
43 5.133559 2 C s 177 -3.208368 10 H s
80 -2.904949 3 Cl s 14 2.617973 1 C s
35 -2.623729 2 C s 109 -2.401329 4 C s
6 2.118401 1 C s 158 -2.073397 8 H s
Vector 66 Occ=0.000000D+00 E= 5.707648D-01
MO Center= -3.8D-01, -7.7D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.611569 2 C s 43 -8.897160 2 C s
105 -6.473320 4 C s 80 4.779304 3 Cl s
109 3.560321 4 C s 110 -3.231545 4 C px
46 -2.900896 2 C pz 35 -2.683280 2 C s
10 -2.532287 1 C s 14 2.490351 1 C s
Vector 67 Occ=0.000000D+00 E= 5.765179D-01
MO Center= -8.8D-01, -7.6D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.543361 1 C s 14 7.478070 1 C s
105 3.809421 4 C s 167 -3.746690 9 H s
80 -3.611269 3 Cl s 43 -3.307043 2 C s
6 -2.523429 1 C s 13 -2.419877 1 C pz
127 -2.399021 5 H s 44 2.248724 2 C px
Vector 68 Occ=0.000000D+00 E= 5.913712D-01
MO Center= -1.2D+00, -1.2D-01, -5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.233692 1 C s 147 -3.483216 7 H s
44 2.514880 2 C px 11 -2.472741 1 C px
12 2.191975 1 C py 128 -2.080001 5 H s
6 -2.014350 1 C s 137 1.992292 6 H s
110 -1.908531 4 C px 148 1.911387 7 H s
Vector 69 Occ=0.000000D+00 E= 6.045112D-01
MO Center= 9.2D-02, -7.7D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.083039 2 C s 14 -5.329987 1 C s
80 -4.511986 3 Cl s 105 -4.072471 4 C s
39 2.581572 2 C s 177 -2.509397 10 H s
41 1.895203 2 C py 148 -1.761207 7 H s
109 -1.553356 4 C s 128 -1.519490 5 H s
Vector 70 Occ=0.000000D+00 E= 6.134734D-01
MO Center= -1.2D+00, -5.5D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.176234 2 C s 80 -4.348773 3 Cl s
11 -3.523788 1 C px 105 -3.367407 4 C s
157 -3.048225 8 H s 14 2.870884 1 C s
35 -2.675322 2 C s 15 2.392425 1 C px
158 2.354205 8 H s 13 2.213714 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.191361D-01
MO Center= 8.1D-02, -3.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.356744 1 C s 80 -3.875883 3 Cl s
105 3.535653 4 C s 44 3.365155 2 C px
39 3.237754 2 C s 137 -2.276084 6 H s
43 2.193395 2 C s 10 -2.070285 1 C s
40 -2.021035 2 C px 41 1.888149 2 C py
Vector 72 Occ=0.000000D+00 E= 6.217792D-01
MO Center= -4.2D-01, -2.7D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.674425 2 C s 109 -10.403503 4 C s
14 -4.889557 1 C s 64 -4.551646 3 Cl s
10 -3.793424 1 C s 39 3.398904 2 C s
110 3.126530 4 C px 167 -2.398620 9 H s
105 -2.383203 4 C s 45 -2.358521 2 C py
Vector 73 Occ=0.000000D+00 E= 6.410731D-01
MO Center= 1.7D-01, -6.8D-01, -4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.436172 2 C s 14 -16.298114 1 C s
39 10.223114 2 C s 109 -8.765693 4 C s
10 -6.639975 1 C s 177 -5.355423 10 H s
64 -5.023970 3 Cl s 105 -3.461448 4 C s
15 -3.160099 1 C px 178 -2.561432 10 H s
Vector 74 Occ=0.000000D+00 E= 6.668169D-01
MO Center= -3.7D-01, -3.2D-01, 7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.862971 2 C s 109 -14.558968 4 C s
10 8.852298 1 C s 64 -7.443204 3 Cl s
157 -4.929790 8 H s 110 3.856294 4 C px
46 3.212637 2 C pz 45 -3.105191 2 C py
167 -3.030066 9 H s 63 2.700923 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.782357D-01
MO Center= 1.8D-01, -1.1D+00, -6.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.460474 1 C s 43 -5.137316 2 C s
80 4.022324 3 Cl s 137 3.819342 6 H s
64 -3.562509 3 Cl s 39 3.505539 2 C s
44 3.446331 2 C px 46 -3.298710 2 C pz
127 -3.142816 5 H s 110 -2.974782 4 C px
Vector 76 Occ=0.000000D+00 E= 6.949798D-01
MO Center= 1.7D-01, -7.1D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.981681 2 C s 105 -10.507755 4 C s
109 9.108292 4 C s 80 -8.220225 3 Cl s
107 -5.239398 4 C py 10 5.113528 1 C s
41 -4.497791 2 C py 45 4.380754 2 C py
40 3.432588 2 C px 43 2.814459 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321232D-01
MO Center= -3.3D-01, -5.7D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.760803 2 C s 80 -11.442306 3 Cl s
109 -10.656774 4 C s 39 -7.408496 2 C s
14 5.029907 1 C s 46 4.867978 2 C pz
64 4.659221 3 Cl s 157 -3.499902 8 H s
35 3.063465 2 C s 105 3.043141 4 C s
Vector 78 Occ=0.000000D+00 E= 7.413477D-01
MO Center= -4.8D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.679996 2 C s 39 -15.837518 2 C s
10 10.635020 1 C s 14 -10.673255 1 C s
109 -8.456172 4 C s 35 4.265578 2 C s
40 4.239381 2 C px 105 3.330137 4 C s
11 3.078302 1 C px 58 2.621983 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944199D-01
MO Center= -1.3D-01, -5.4D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.371491 2 C s 39 10.277552 2 C s
14 8.440394 1 C s 10 -4.375785 1 C s
105 -3.805506 4 C s 35 -2.858577 2 C s
80 2.073444 3 Cl s 110 2.068283 4 C px
11 -1.937980 1 C px 109 1.848984 4 C s
Vector 80 Occ=0.000000D+00 E= 8.071250D-01
MO Center= -3.4D-01, -6.8D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.592214 1 C s 39 3.039524 2 C s
43 -2.981496 2 C s 106 -2.485537 4 C px
109 2.387062 4 C s 12 2.095061 1 C py
136 1.984108 6 H s 10 -1.737792 1 C s
105 -1.661523 4 C s 147 -1.596096 7 H s
Vector 81 Occ=0.000000D+00 E= 8.599209D-01
MO Center= -4.2D-01, -3.8D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.198058 1 C s 39 -5.042802 2 C s
14 -4.576076 1 C s 43 3.925541 2 C s
105 -3.597393 4 C s 64 3.082786 3 Cl s
109 1.919177 4 C s 6 -1.816600 1 C s
11 1.576357 1 C px 101 1.336445 4 C s
Vector 82 Occ=0.000000D+00 E= 8.734489D-01
MO Center= 8.4D-02, 2.3D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.551911 2 C s 64 7.288564 3 Cl s
39 -5.302073 2 C s 80 -4.885271 3 Cl s
63 -2.731405 3 Cl s 90 -1.664964 3 Cl dxx
105 -1.631732 4 C s 93 -1.492749 3 Cl dyy
83 1.394481 3 Cl pz 35 1.386579 2 C s
Vector 83 Occ=0.000000D+00 E= 9.110186D-01
MO Center= -2.1D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.792526 4 C px 40 -1.474031 2 C px
136 -1.468540 6 H s 110 -1.431168 4 C px
44 1.382311 2 C px 108 -1.235993 4 C pz
128 -1.215199 5 H s 138 1.158336 6 H s
14 1.017350 1 C s 126 0.999995 5 H s
Vector 84 Occ=0.000000D+00 E= 9.555396D-01
MO Center= -5.1D-01, -9.7D-01, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.948749 1 C s 39 -2.416371 2 C s
43 -2.124012 2 C s 109 2.108700 4 C s
106 -2.038153 4 C px 40 1.870243 2 C px
136 1.153506 6 H s 44 -1.041650 2 C px
14 -0.921585 1 C s 11 0.826504 1 C px
Vector 85 Occ=0.000000D+00 E= 9.707404D-01
MO Center= 3.2D-01, -1.2D+00, -3.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.157684 2 C s 109 -6.292188 4 C s
10 -3.994523 1 C s 105 3.838979 4 C s
39 -3.115450 2 C s 42 -3.114468 2 C pz
80 -2.859407 3 Cl s 64 2.687675 3 Cl s
46 1.624421 2 C pz 41 1.538157 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011356D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.323556 2 C pz 39 3.644051 2 C s
40 -3.226780 2 C px 41 -2.974086 2 C py
105 -2.702097 4 C s 176 2.567851 10 H s
177 2.137102 10 H s 106 1.967792 4 C px
13 -1.792798 1 C pz 11 -1.680236 1 C px
Vector 87 Occ=0.000000D+00 E= 1.046948D+00
MO Center= -4.0D-01, -6.9D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.390987 3 Cl s 10 -3.681489 1 C s
43 -3.527271 2 C s 105 -2.717393 4 C s
39 2.670167 2 C s 41 -2.162964 2 C py
46 -2.061246 2 C pz 110 -1.796149 4 C px
14 1.737024 1 C s 6 1.664298 1 C s
Vector 88 Occ=0.000000D+00 E= 1.056714D+00
MO Center= 2.2D-02, -6.1D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.883066 2 C s 64 -5.540065 3 Cl s
14 3.156566 1 C s 35 -2.291962 2 C s
43 -2.265575 2 C s 109 1.995240 4 C s
63 1.826105 3 Cl s 58 -1.734420 2 C dzz
177 -1.582918 10 H s 46 -1.412001 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.085050D+00
MO Center= -7.0D-01, -4.5D-01, -5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.526172 4 C s 43 5.048282 2 C s
39 4.438394 2 C s 107 -1.804440 4 C py
12 -1.764717 1 C py 109 -1.753731 4 C s
101 1.564162 4 C s 80 -1.449014 3 Cl s
14 -1.369825 1 C s 64 -1.269436 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.108571D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.847693 4 C s 41 -2.415485 2 C py
14 -2.205599 1 C s 12 1.993680 1 C py
64 -1.864156 3 Cl s 40 1.810954 2 C px
105 -1.533532 4 C s 146 -1.422866 7 H s
39 1.392250 2 C s 10 1.378455 1 C s
Vector 91 Occ=0.000000D+00 E= 1.161292D+00
MO Center= -9.7D-01, -3.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.883945 1 C pz 42 -3.665602 2 C pz
10 3.229490 1 C s 43 -2.707429 2 C s
41 -2.180671 2 C py 39 -1.840149 2 C s
14 1.736389 1 C s 166 1.724350 9 H s
12 1.630939 1 C py 64 1.585262 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186374D+00
MO Center= -9.5D-01, -3.5D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.566475 2 C s 39 7.020177 2 C s
14 -4.830962 1 C s 10 -4.405605 1 C s
64 -3.647097 3 Cl s 105 -2.990437 4 C s
109 -2.581105 4 C s 44 -2.457858 2 C px
27 2.152369 1 C dyy 6 2.046145 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201340D+00
MO Center= -4.8D-01, -8.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.353701 2 C s 109 -4.621050 4 C s
41 3.988284 2 C py 105 -3.572028 4 C s
101 3.139755 4 C s 46 3.080243 2 C pz
64 -2.918398 3 Cl s 119 2.669802 4 C dxx
80 -2.615846 3 Cl s 10 -2.534373 1 C s
Vector 94 Occ=0.000000D+00 E= 1.218635D+00
MO Center= -1.8D-01, -8.1D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.623061 2 C s 43 -3.452550 2 C s
14 3.328765 1 C s 10 -2.796197 1 C s
42 2.420464 2 C pz 64 -2.156660 3 Cl s
35 -1.718572 2 C s 101 -1.549556 4 C s
6 1.425886 1 C s 121 1.397490 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237813D+00
MO Center= -5.1D-01, -7.2D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.037198 4 C s 43 -3.975359 2 C s
101 -3.704059 4 C s 10 -2.887235 1 C s
46 -2.651366 2 C pz 119 -2.644096 4 C dxx
124 -2.596145 4 C dzz 12 -1.724568 1 C py
80 1.707022 3 Cl s 107 1.658043 4 C py
Vector 96 Occ=0.000000D+00 E= 1.269873D+00
MO Center= -3.3D-01, -8.3D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.738445 2 C s 105 -10.103953 4 C s
39 9.850789 2 C s 14 -4.420836 1 C s
107 -4.033115 4 C py 10 -3.503472 1 C s
64 -2.589666 3 Cl s 101 2.539705 4 C s
80 -2.472547 3 Cl s 42 2.276463 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284765D+00
MO Center= -6.9D-01, -6.7D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.229304 1 C s 11 3.800800 1 C px
105 -3.702379 4 C s 109 3.601758 4 C s
6 -3.334310 1 C s 29 -3.106924 1 C dzz
40 2.778617 2 C px 27 -2.444291 1 C dyy
43 -2.222591 2 C s 157 -1.788148 8 H s
Vector 98 Occ=0.000000D+00 E= 1.318727D+00
MO Center= -3.0D-02, -8.1D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.359385 2 C px 43 -4.083829 2 C s
10 3.281465 1 C s 109 2.991644 4 C s
11 2.422984 1 C px 24 2.029050 1 C dxx
107 -1.866194 4 C py 127 -1.763785 5 H s
105 -1.720470 4 C s 110 -1.679270 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339586D+00
MO Center= -8.8D-01, -4.9D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.339469 4 C s 41 3.336013 2 C py
64 -2.767644 3 Cl s 43 -2.714793 2 C s
14 2.569905 1 C s 80 2.571935 3 Cl s
107 2.508404 4 C py 10 -2.395607 1 C s
44 2.121339 2 C px 109 -1.926249 4 C s
Vector 100 Occ=0.000000D+00 E= 1.345173D+00
MO Center= -6.4D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.667430 2 C s 39 -7.250910 2 C s
109 -6.256574 4 C s 14 -3.469828 1 C s
105 3.412924 4 C s 35 2.879395 2 C s
58 2.841998 2 C dzz 10 -1.896569 1 C s
41 1.891419 2 C py 45 -1.869899 2 C py
Vector 101 Occ=0.000000D+00 E= 1.386549D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.803255 1 C s 40 -2.857972 2 C px
39 -2.360717 2 C s 119 2.349038 4 C dxx
136 -2.199809 6 H s 101 2.084657 4 C s
10 -1.993154 1 C s 43 -1.875176 2 C s
122 1.626912 4 C dyy 11 1.544271 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404369D+00
MO Center= -3.2D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.547309 1 C s 39 3.428606 2 C s
6 -3.208562 1 C s 24 -2.808388 1 C dxx
40 -2.280644 2 C px 27 -2.094506 1 C dyy
146 2.060523 7 H s 43 -1.941518 2 C s
29 -1.790807 1 C dzz 57 -1.680547 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.434250D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.484087 2 C s 10 -3.118707 1 C s
146 -3.054394 7 H s 101 2.485004 4 C s
27 2.413600 1 C dyy 39 -2.409100 2 C s
80 -2.334695 3 Cl s 6 2.319905 1 C s
14 -2.292323 1 C s 119 2.297226 4 C dxx
Vector 104 Occ=0.000000D+00 E= 1.456296D+00
MO Center= -1.1D-01, -1.0D+00, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.297167 2 C s 39 -6.810652 2 C s
109 -3.574542 4 C s 40 3.159993 2 C px
56 2.939228 2 C dyy 14 -2.771099 1 C s
35 2.686733 2 C s 6 2.633597 1 C s
24 2.519524 1 C dxx 29 2.490109 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.476707D+00
MO Center= -4.1D-01, -1.7D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.060175 2 C s 109 -7.365231 4 C s
39 5.945007 2 C s 177 -3.824359 10 H s
14 -3.562419 1 C s 80 -3.027983 3 Cl s
10 -2.278981 1 C s 28 -1.727583 1 C dyz
26 1.528589 1 C dxz 111 -1.451962 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494987D+00
MO Center= -2.8D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.802600 2 C s 43 -7.085303 2 C s
109 5.540998 4 C s 10 -3.679684 1 C s
35 -3.020482 2 C s 105 -3.020097 4 C s
137 -2.506452 6 H s 53 -2.157729 2 C dxx
106 2.135084 4 C px 167 2.090814 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499772D+00
MO Center= -7.0D-01, -8.2D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.371703 4 C s 156 3.452977 8 H s
166 -2.978824 9 H s 13 -2.856671 1 C pz
109 -2.805088 4 C s 28 2.671043 1 C dyz
126 2.684052 5 H s 176 -2.475819 10 H s
122 -2.236111 4 C dyy 101 -1.972013 4 C s
Vector 108 Occ=0.000000D+00 E= 1.513634D+00
MO Center= -7.1D-01, -3.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.250162 1 C s 6 -5.394122 1 C s
29 -4.895698 1 C dzz 14 -3.976850 1 C s
27 -3.438628 1 C dyy 166 3.429270 9 H s
24 -3.388602 1 C dxx 39 -3.395965 2 C s
156 2.814565 8 H s 12 2.225905 1 C py
Vector 109 Occ=0.000000D+00 E= 1.537103D+00
MO Center= -7.3D-02, -1.2D+00, -6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.384476 2 C s 39 -7.968429 2 C s
10 6.814801 1 C s 35 3.593298 2 C s
6 -3.413811 1 C s 80 -3.330967 3 Cl s
105 3.176103 4 C s 14 -3.149885 1 C s
58 3.086088 2 C dzz 56 2.965490 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585198D+00
MO Center= -3.3D-01, -6.4D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.030712 4 C s 109 -6.753869 4 C s
43 6.263132 2 C s 39 -5.949092 2 C s
10 3.768220 1 C s 124 -2.601478 4 C dzz
26 -2.577673 1 C dxz 14 2.544179 1 C s
157 -2.415730 8 H s 53 2.333908 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598010D+00
MO Center= -5.7D-01, -5.3D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.878591 2 C s 10 -7.221203 1 C s
43 -4.294234 2 C s 109 3.873816 4 C s
56 -3.228833 2 C dyy 35 -3.015641 2 C s
58 -2.967476 2 C dzz 53 -2.628407 2 C dxx
105 -2.183961 4 C s 167 2.118969 9 H s
Vector 112 Occ=0.000000D+00 E= 1.621839D+00
MO Center= -8.4D-01, -4.3D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.000924 2 C s 105 -6.966676 4 C s
10 6.164062 1 C s 176 -2.973636 10 H s
80 -2.629304 3 Cl s 39 2.604882 2 C s
55 -2.595915 2 C dxz 157 -2.509628 8 H s
177 -2.453009 10 H s 109 -2.380155 4 C s
Vector 113 Occ=0.000000D+00 E= 1.635420D+00
MO Center= -9.7D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.448189 2 C s 14 10.206512 1 C s
43 -9.097220 2 C s 35 -5.841053 2 C s
58 -4.759793 2 C dzz 176 4.451538 10 H s
105 -3.836037 4 C s 56 -3.681589 2 C dyy
6 3.599317 1 C s 53 -3.252086 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.736421D+00
MO Center= -2.7D-01, -7.6D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.121853 3 Cl s 136 -5.302732 6 H s
10 4.503794 1 C s 119 4.400521 4 C dxx
109 4.249003 4 C s 6 -3.386324 1 C s
27 -3.300778 1 C dyy 101 3.016350 4 C s
146 2.818447 7 H s 176 2.790059 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762782D+00
MO Center= -1.5D-01, -4.7D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.189263 2 C s 80 -5.021871 3 Cl s
14 4.719079 1 C s 126 -4.295990 5 H s
64 3.970608 3 Cl s 6 3.503873 1 C s
54 3.431623 2 C dxy 123 -3.103877 4 C dyz
101 3.058078 4 C s 53 -2.697254 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.834081D+00
MO Center= 2.6D-01, 3.2D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.351902 3 Cl s 39 -5.781150 2 C s
80 -5.083839 3 Cl s 90 -4.334905 3 Cl dxx
93 -4.326355 3 Cl dyy 95 -4.338009 3 Cl dzz
35 3.050590 2 C s 53 2.878491 2 C dxx
136 2.702459 6 H s 101 -2.578542 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357115D+00
MO Center= 3.6D-01, 8.3D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.050170 4 C s 14 -1.628503 1 C s
74 -1.631309 3 Cl px 71 1.462771 3 Cl px
43 -1.231466 2 C s 75 1.229436 3 Cl py
72 -1.111154 3 Cl py 77 0.955463 3 Cl px
78 -0.796524 3 Cl py 44 -0.720578 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372852D+00
MO Center= 4.4D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.605925 2 C s 39 -2.681797 2 C s
76 1.585678 3 Cl pz 73 -1.425676 3 Cl pz
80 -1.263472 3 Cl s 109 -1.257788 4 C s
74 -1.201699 3 Cl px 14 -1.120123 1 C s
10 1.079835 1 C s 71 1.064547 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.457875D+00
MO Center= 4.1D-01, 8.1D-01, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.296470 2 C s 39 2.919256 2 C s
14 -2.258898 1 C s 10 -1.821687 1 C s
105 -1.829606 4 C s 109 -1.517282 4 C s
85 1.172787 3 Cl dxy 6 0.820720 1 C s
86 -0.800425 3 Cl dxz 176 -0.777472 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478607D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.118539 2 C s 105 -1.889037 4 C s
109 -1.738806 4 C s 10 1.696874 1 C s
14 1.254539 1 C s 80 -1.049802 3 Cl s
46 0.886701 2 C pz 107 -0.887828 4 C py
40 0.822553 2 C px 86 -0.798266 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492953D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.119068 3 Cl s 75 1.556863 3 Cl py
42 1.334055 2 C pz 109 -1.303409 4 C s
76 1.275655 3 Cl pz 39 1.168499 2 C s
72 -1.172842 3 Cl py 45 -1.074578 2 C py
73 -0.938807 3 Cl pz 43 -0.933853 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542762D+00
MO Center= 5.6D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.844701 2 C s 40 -1.544942 2 C px
10 -1.464472 1 C s 86 1.094845 3 Cl dxz
156 1.088593 8 H s 101 1.078921 4 C s
43 1.037260 2 C s 126 -1.005092 5 H s
136 -1.007430 6 H s 146 0.954749 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589760D+00
MO Center= 3.8D-01, 6.7D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.994905 2 C s 14 -2.716736 1 C s
39 -2.705505 2 C s 109 -1.782555 4 C s
41 1.231473 2 C py 46 -1.151336 2 C pz
177 -0.950645 10 H s 80 0.937627 3 Cl s
126 -0.934885 5 H s 105 0.882312 4 C s
Vector 124 Occ=0.000000D+00 E= 2.649621D+00
MO Center= -1.0D+00, -2.1D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.906043 2 C s 176 2.769292 10 H s
39 -2.747861 2 C s 146 -2.641805 7 H s
109 -2.291555 4 C s 156 2.182007 8 H s
13 -1.974395 1 C pz 42 1.675757 2 C pz
166 -1.542369 9 H s 14 -1.486156 1 C s
Vector 125 Occ=0.000000D+00 E= 2.740209D+00
MO Center= 1.7D-01, 1.5D-01, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.375587 3 Cl s 43 -3.793949 2 C s
39 -3.145403 2 C s 14 2.032574 1 C s
136 -1.944105 6 H s 94 1.400284 3 Cl dyz
166 1.398805 9 H s 42 -1.317322 2 C pz
90 -1.306765 3 Cl dxx 88 -1.145034 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754362D+00
MO Center= -2.0D-01, -4.6D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.602260 3 Cl s 109 4.369792 4 C s
43 -2.830959 2 C s 136 2.774436 6 H s
166 -2.755441 9 H s 39 -1.650698 2 C s
41 -1.498865 2 C py 45 1.461792 2 C py
63 -1.444600 3 Cl s 90 -1.261897 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.793336D+00
MO Center= 1.0D-01, -1.4D+00, 1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.074547 5 H s 109 2.169812 4 C s
101 -1.506315 4 C s 128 -1.493027 5 H s
125 -1.316518 5 H s 108 -1.292410 4 C pz
14 1.275126 1 C s 43 -1.257429 2 C s
110 -1.131144 4 C px 166 1.044352 9 H s
Vector 128 Occ=0.000000D+00 E= 2.857943D+00
MO Center= -2.8D-01, -4.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.020143 7 H s 136 2.910049 6 H s
43 2.828103 2 C s 14 -2.484436 1 C s
12 1.848399 1 C py 106 -1.735686 4 C px
39 -1.541424 2 C s 10 1.222608 1 C s
110 1.168911 4 C px 16 -1.083646 1 C py
Vector 129 Occ=0.000000D+00 E= 2.889169D+00
MO Center= 2.4D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.949623 10 H s 10 -2.410046 1 C s
14 1.788480 1 C s 166 1.566015 9 H s
126 -1.244018 5 H s 104 1.184111 4 C pz
40 -1.151404 2 C px 57 0.922030 2 C dyz
136 0.898000 6 H s 184 0.868510 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939867D+00
MO Center= -1.7D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.339226 10 H s 156 -2.256651 8 H s
136 -2.070040 6 H s 42 2.040720 2 C pz
35 -1.647228 2 C s 41 -1.633808 2 C py
106 1.590897 4 C px 178 -1.461331 10 H s
105 -1.380552 4 C s 46 -1.340911 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991933D+00
MO Center= -3.9D-01, -9.3D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.196123 1 C s 43 -5.166555 2 C s
166 2.802219 9 H s 156 2.100663 8 H s
126 1.996456 5 H s 101 -1.976275 4 C s
109 1.937551 4 C s 136 1.920546 6 H s
6 -1.816341 1 C s 146 1.547516 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048454D+00
MO Center= -5.1D-01, -6.8D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.843666 8 H s 10 2.712296 1 C s
126 1.878428 5 H s 166 -1.473000 9 H s
105 -1.343167 4 C s 106 0.998816 4 C px
43 0.945584 2 C s 164 0.936835 8 H pz
123 0.887585 4 C dyz 36 0.866761 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155421D+00
MO Center= -5.4D-01, -5.5D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.544832 7 H s 136 1.681431 6 H s
10 -1.463185 1 C s 43 -1.309522 2 C s
12 -1.240969 1 C py 105 -1.111215 4 C s
109 1.019054 4 C s 25 0.782281 1 C dxy
120 0.776367 4 C dxy 8 -0.714719 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211565D+00
MO Center= -1.2D+00, -4.7D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.736354 2 C s 166 -2.295460 9 H s
156 1.403021 8 H s 28 1.326432 1 C dyz
13 -1.263930 1 C pz 176 1.194597 10 H s
26 1.112587 1 C dxz 80 -0.991303 3 Cl s
17 0.873339 1 C pz 42 0.877038 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.251413D+00
MO Center= -9.7D-01, -4.0D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.258122 2 C s 109 -1.764359 4 C s
156 1.556458 8 H s 14 -1.411641 1 C s
39 -1.364208 2 C s 146 -1.182616 7 H s
26 0.960248 1 C dxz 126 0.955208 5 H s
176 -0.903778 10 H s 58 0.896800 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.332235D+00
MO Center= 1.8D-01, -1.3D+00, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.004315 1 C s 43 -1.931352 2 C s
126 -1.665110 5 H s 121 -1.142359 4 C dxz
146 -1.136307 7 H s 115 1.031855 4 C dxz
105 0.995517 4 C s 166 -0.965983 9 H s
119 -0.836712 4 C dxx 176 -0.771114 10 H s
Vector 137 Occ=0.000000D+00 E= 3.350873D+00
MO Center= 3.3D-01, -1.5D+00, -1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.279740 1 C s 39 -1.940127 2 C s
120 -1.738505 4 C dxy 40 1.410967 2 C px
114 1.100390 4 C dxy 109 1.074637 4 C s
123 0.987049 4 C dyz 106 -0.977976 4 C px
127 -0.920254 5 H s 53 0.884552 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.387809D+00
MO Center= -1.4D-02, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.980960 2 C s 109 -2.358725 4 C s
35 1.828327 2 C s 41 -1.756652 2 C py
10 -1.746695 1 C s 53 1.664593 2 C dxx
40 -1.611346 2 C px 64 1.618102 3 Cl s
101 -1.575862 4 C s 126 1.535055 5 H s
Vector 139 Occ=0.000000D+00 E= 3.422917D+00
MO Center= -7.1D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.918283 1 C s 39 -3.512998 2 C s
11 2.511215 1 C px 6 -2.464022 1 C s
40 1.956065 2 C px 146 1.922446 7 H s
29 -1.875408 1 C dzz 43 -1.861260 2 C s
109 1.824786 4 C s 27 -1.775139 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.446885D+00
MO Center= 1.3D-01, -1.2D+00, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.067469 4 C s 10 -2.023713 1 C s
39 -1.593600 2 C s 109 -1.335999 4 C s
137 1.291252 6 H s 42 -1.252935 2 C pz
126 -1.061764 5 H s 110 -0.993168 4 C px
136 -0.912827 6 H s 138 0.875737 6 H s
Vector 141 Occ=0.000000D+00 E= 3.488783D+00
MO Center= -1.2D-01, -9.2D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.297883 4 C s 6 1.215863 1 C s
27 1.076881 1 C dyy 146 -1.069823 7 H s
53 -1.044230 2 C dxx 43 -0.950198 2 C s
156 -0.920693 8 H s 24 0.815838 1 C dxx
35 -0.818671 2 C s 105 0.819199 4 C s
Vector 142 Occ=0.000000D+00 E= 3.516539D+00
MO Center= -6.1D-01, -6.1D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.455121 2 C pz 43 -2.407963 2 C s
109 2.085593 4 C s 176 1.949627 10 H s
41 -1.592054 2 C py 101 -1.595515 4 C s
136 1.499694 6 H s 40 1.415936 2 C px
11 1.325218 1 C px 10 1.245463 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530549D+00
MO Center= -5.4D-01, -4.9D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.282246 2 C s 10 -3.364732 1 C s
40 -2.795130 2 C px 43 -2.437213 2 C s
11 -2.215219 1 C px 14 1.566566 1 C s
105 -1.454842 4 C s 24 -1.271550 1 C dxx
26 -1.184919 1 C dxz 36 -1.144770 2 C px
Vector 144 Occ=0.000000D+00 E= 3.542720D+00
MO Center= -7.0D-01, -4.9D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.598660 2 C py 57 1.480947 2 C dyz
136 -1.479448 6 H s 25 -1.344922 1 C dxy
101 1.342708 4 C s 12 -1.316597 1 C py
43 1.295016 2 C s 28 1.069055 1 C dyz
42 0.997225 2 C pz 176 0.968644 10 H s
Vector 145 Occ=0.000000D+00 E= 3.569670D+00
MO Center= -8.5D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.993854 8 H s 9 -1.768275 1 C pz
57 1.748779 2 C dyz 105 -1.672399 4 C s
10 1.236474 1 C s 109 1.193482 4 C s
176 1.140863 10 H s 40 1.021910 2 C px
126 -1.009373 5 H s 164 -0.985255 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.597910D+00
MO Center= -1.5D-01, -5.6D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.165177 2 C s 109 3.018493 4 C s
43 -2.724500 2 C s 105 -2.015974 4 C s
41 -1.691476 2 C py 176 1.687904 10 H s
58 -1.516662 2 C dzz 42 1.481103 2 C pz
54 1.385047 2 C dxy 45 1.358539 2 C py
Vector 147 Occ=0.000000D+00 E= 3.650552D+00
MO Center= -2.0D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.950079 2 C s 105 -2.871969 4 C s
55 2.718667 2 C dxz 176 2.544769 10 H s
156 2.212525 8 H s 109 1.993377 4 C s
54 -1.788986 2 C dxy 6 -1.674070 1 C s
107 -1.674805 4 C py 166 1.503795 9 H s
Vector 148 Occ=0.000000D+00 E= 3.667981D+00
MO Center= -1.7D-01, -6.3D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.707727 2 C s 105 -3.165213 4 C s
39 2.728099 2 C s 6 2.606520 1 C s
176 -2.579617 10 H s 14 -2.434820 1 C s
107 -2.347745 4 C py 40 2.255390 2 C px
166 -1.947451 9 H s 35 1.929013 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691637D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.086884 8 H s 9 2.891762 1 C pz
166 2.724495 9 H s 13 2.319468 1 C pz
28 -2.221196 1 C dyz 39 2.126298 2 C s
176 2.130399 10 H s 57 1.892266 2 C dyz
105 -1.837310 4 C s 43 1.764878 2 C s
Vector 150 Occ=0.000000D+00 E= 3.714769D+00
MO Center= -8.6D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.202005 7 H s 8 -2.762709 1 C py
166 -2.475311 9 H s 126 -2.456393 5 H s
12 -2.053188 1 C py 43 1.818212 2 C s
55 1.672143 2 C dxz 28 1.564842 1 C dyz
25 1.525102 1 C dxy 109 -1.252511 4 C s
Vector 151 Occ=0.000000D+00 E= 3.733088D+00
MO Center= -1.8D-01, -7.1D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.301718 2 C s 14 -3.555401 1 C s
109 -3.201166 4 C s 101 3.105105 4 C s
136 -2.932230 6 H s 119 2.657194 4 C dxx
126 -2.432932 5 H s 176 -1.960589 10 H s
58 1.753164 2 C dzz 54 1.660814 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.812746D+00
MO Center= -1.5D+00, -5.3D-01, -6.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.270702 7 H s 120 -1.164473 4 C dxy
54 -1.085122 2 C dxy 136 -1.028268 6 H s
102 0.924542 4 C px 126 0.795471 5 H s
119 0.783217 4 C dxx 123 0.703396 4 C dyz
8 -0.680635 1 C py 14 0.654654 1 C s
Vector 153 Occ=0.000000D+00 E= 3.847498D+00
MO Center= -4.0D-01, -1.1D+00, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.760717 6 H s 102 -2.502249 4 C px
120 2.198417 4 C dxy 146 -2.030273 7 H s
123 -1.826894 4 C dyz 119 -1.706464 4 C dxx
126 -1.691336 5 H s 109 1.575620 4 C s
39 1.400901 2 C s 54 1.289107 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.946890D+00
MO Center= -5.9D-01, -1.1D+00, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.557870 2 C s 136 0.915347 6 H s
25 -0.834246 1 C dxy 39 0.838221 2 C s
176 -0.834885 10 H s 14 -0.763694 1 C s
102 -0.720323 4 C px 119 -0.695123 4 C dxx
8 0.627437 1 C py 129 0.539310 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979379D+00
MO Center= -6.9D-01, -6.6D-01, -6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.758322 1 C s 109 -1.570353 4 C s
11 -1.452889 1 C px 136 -1.182169 6 H s
57 1.141421 2 C dyz 157 -1.126780 8 H s
105 1.118453 4 C s 40 -1.097860 2 C px
46 1.073826 2 C pz 110 1.056125 4 C px
Vector 156 Occ=0.000000D+00 E= 4.006797D+00
MO Center= 7.1D-01, -1.8D+00, -3.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.049499 2 C s 39 1.617495 2 C s
109 -1.084949 4 C s 80 -1.019575 3 Cl s
10 -1.011471 1 C s 64 -0.901875 3 Cl s
141 0.840189 6 H pz 144 -0.744215 6 H pz
108 0.630026 4 C pz 127 -0.610999 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021256D+00
MO Center= 2.9D-01, -1.6D+00, -2.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.843543 2 C s 14 -1.179064 1 C s
39 -0.966948 2 C s 80 -0.961396 3 Cl s
121 -0.885070 4 C dxz 44 -0.719941 2 C px
109 -0.660395 4 C s 136 -0.617221 6 H s
120 -0.593747 4 C dxy 46 0.573351 2 C pz
Vector 158 Occ=0.000000D+00 E= 4.045337D+00
MO Center= -6.6D-01, -5.6D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.224817 2 C pz 136 1.109782 6 H s
176 1.068298 10 H s 105 -0.873773 4 C s
177 0.822262 10 H s 39 0.797412 2 C s
119 -0.793848 4 C dxx 46 0.783035 2 C pz
64 -0.732720 3 Cl s 35 -0.704537 2 C s
Vector 159 Occ=0.000000D+00 E= 4.059858D+00
MO Center= -1.1D+00, -5.9D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.370393 1 C s 43 -2.129936 2 C s
11 -1.183613 1 C px 39 -1.103011 2 C s
105 1.032683 4 C s 44 1.026001 2 C px
147 -0.871612 7 H s 64 0.854862 3 Cl s
126 -0.846770 5 H s 106 -0.793878 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097070D+00
MO Center= -3.0D-01, -1.1D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.114565 2 C s 39 -1.666702 2 C s
41 1.471350 2 C py 105 1.298901 4 C s
14 -1.145672 1 C s 40 1.077824 2 C px
136 -0.957522 6 H s 64 -0.830943 3 Cl s
166 0.813504 9 H s 119 0.750014 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118323D+00
MO Center= -6.8D-01, -7.2D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.762753 2 C s 105 -1.256572 4 C s
13 1.019534 1 C pz 14 0.935677 1 C s
107 -0.938564 4 C py 101 0.824396 4 C s
151 0.691029 7 H pz 157 -0.690848 8 H s
154 -0.678209 7 H pz 43 -0.636040 2 C s
Vector 162 Occ=0.000000D+00 E= 4.136108D+00
MO Center= -1.5D-01, -6.5D-02, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.151408 4 C s 41 1.496806 2 C py
10 -1.061035 1 C s 42 -1.059691 2 C pz
182 0.999357 10 H px 40 -0.979612 2 C px
179 -0.940410 10 H px 39 -0.905374 2 C s
107 0.887714 4 C py 43 -0.756303 2 C s
Vector 163 Occ=0.000000D+00 E= 4.148759D+00
MO Center= -1.3D+00, -3.9D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.050059 1 C py 39 -0.865061 2 C s
28 0.848767 1 C dyz 43 0.827271 2 C s
163 -0.804431 8 H py 160 0.795023 8 H py
14 -0.736542 1 C s 13 0.727347 1 C pz
41 -0.728365 2 C py 10 0.683045 1 C s
Vector 164 Occ=0.000000D+00 E= 4.195841D+00
MO Center= -5.8D-01, -1.2D+00, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.905406 2 C s 105 -2.268204 4 C s
107 -1.455589 4 C py 10 -1.314148 1 C s
106 1.099772 4 C px 12 1.073829 1 C py
41 -0.944720 2 C py 35 -0.922951 2 C s
43 0.863150 2 C s 40 -0.786911 2 C px
Vector 165 Occ=0.000000D+00 E= 4.289684D+00
MO Center= -8.1D-01, -8.1D-01, -5.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.707999 2 C s 105 -2.406901 4 C s
10 -2.329890 1 C s 11 -1.478046 1 C px
126 1.366528 5 H s 121 1.214941 4 C dxz
103 1.025762 4 C py 40 0.830680 2 C px
55 -0.789861 2 C dxz 37 0.743109 2 C py
Vector 166 Occ=0.000000D+00 E= 4.308670D+00
MO Center= -8.7D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.542361 2 C s 39 2.575084 2 C s
136 2.194852 6 H s 109 -2.044405 4 C s
64 -1.956317 3 Cl s 14 1.782440 1 C s
105 -1.643501 4 C s 119 -1.497772 4 C dxx
146 -1.258022 7 H s 10 1.245341 1 C s
Vector 167 Occ=0.000000D+00 E= 4.567943D+00
MO Center= -2.7D-01, -6.7D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.310501 2 C s 64 3.706570 3 Cl s
80 -3.544097 3 Cl s 14 2.425676 1 C s
63 2.199934 3 Cl s 93 -1.484683 3 Cl dyy
95 -1.453182 3 Cl dzz 90 -1.409848 3 Cl dxx
62 -1.211176 3 Cl s 177 -1.072925 10 H s
Vector 168 Occ=0.000000D+00 E= 4.609646D+00
MO Center= 4.0D-01, 7.1D-01, 6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.718108 3 Cl s 63 6.562027 3 Cl s
90 -4.156165 3 Cl dxx 93 -4.089325 3 Cl dyy
95 -4.074602 3 Cl dzz 43 -3.821421 2 C s
109 3.640654 4 C s 62 -3.542216 3 Cl s
84 -3.075011 3 Cl dxx 87 -3.085940 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837136D+00
MO Center= -2.1D-01, -8.2D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.820700 2 C s 36 -1.533047 2 C px
7 -1.346516 1 C px 80 -1.265908 3 Cl s
40 -1.054926 2 C px 39 -0.979717 2 C s
14 -0.953230 1 C s 64 0.940614 3 Cl s
24 -0.915435 1 C dxx 103 0.904548 4 C py
Vector 170 Occ=0.000000D+00 E= 4.969506D+00
MO Center= -7.2D-03, -9.3D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.742696 2 C s 14 -1.798147 1 C s
103 -1.193964 4 C py 109 -1.141851 4 C s
37 -1.094805 2 C py 56 0.935626 2 C dyy
101 -0.933478 4 C s 38 0.915136 2 C pz
10 0.872977 1 C s 177 -0.832140 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999484D+00
MO Center= 2.6D-01, -1.2D+00, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.158617 4 C px 102 1.076129 4 C px
137 1.069741 6 H s 46 -0.971625 2 C pz
139 0.875305 6 H px 138 0.776885 6 H s
178 -0.699769 10 H s 156 -0.694063 8 H s
127 -0.685751 5 H s 9 0.657040 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035799D+00
MO Center= -1.4D+00, -7.4D-01, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.280603 9 H s 9 1.173749 1 C pz
22 -1.111854 1 C dyz 126 -1.093852 5 H s
64 -0.980790 3 Cl s 109 -0.928059 4 C s
176 0.929421 10 H s 55 0.917027 2 C dxz
8 0.887549 1 C py 57 0.722365 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050675D+00
MO Center= -1.4D+00, -1.9D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611002 2 C s 109 -2.310786 4 C s
8 1.288834 1 C py 146 -1.235411 7 H s
54 1.054536 2 C dxy 39 -0.887739 2 C s
14 -0.854550 1 C s 9 -0.839450 1 C pz
150 0.831919 7 H py 19 -0.753013 1 C dxy
Vector 174 Occ=0.000000D+00 E= 8.711709D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.033849 2 C s 101 5.378360 4 C s
43 -4.207806 2 C s 35 3.894528 2 C s
105 3.458211 4 C s 116 -2.362835 4 C dyy
113 -2.350550 4 C dxx 118 -2.345720 4 C dzz
50 -2.264318 2 C dyy 56 -2.249965 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795110D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.095706 1 C s 6 5.882641 1 C s
39 3.584957 2 C s 105 -3.164110 4 C s
18 -2.816340 1 C dxx 21 -2.810904 1 C dyy
23 -2.818807 1 C dzz 27 -2.272690 1 C dyy
35 2.230289 2 C s 24 -2.214992 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840162D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.570432 2 C s 105 -5.052039 4 C s
10 -4.778164 1 C s 101 -3.809810 4 C s
35 3.546085 2 C s 6 -2.903065 1 C s
52 -2.009936 2 C dzz 50 -1.978764 2 C dyy
58 -1.980116 2 C dzz 47 -1.950200 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441553D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022680 3 Cl s 63 4.806527 3 Cl s
61 -3.153945 3 Cl s 84 -2.580049 3 Cl dxx
87 -2.582817 3 Cl dyy 89 -2.582524 3 Cl dzz
90 -2.008781 3 Cl dxx 93 -1.994950 3 Cl dyy
95 -1.994667 3 Cl dzz 80 -1.479828 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613707D+01
MO Center= 4.8D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.475451 3 Cl pz 67 -2.454289 3 Cl pz
69 2.392104 3 Cl py 66 2.371415 3 Cl py
43 -1.795946 2 C s 73 1.764448 3 Cl pz
72 -1.702132 3 Cl py 109 1.192807 4 C s
76 -0.966707 3 Cl pz 75 0.929517 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.616008D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.237314 3 Cl px 65 3.210087 3 Cl px
71 -2.308386 3 Cl px 74 1.265165 3 Cl px
70 -1.041196 3 Cl pz 67 -1.032552 3 Cl pz
73 0.744285 3 Cl pz 69 -0.636120 3 Cl py
66 -0.630831 3 Cl py 39 0.593313 2 C s
Vector 180 Occ=0.000000D+00 E= 2.723511D+01
MO Center= 4.7D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.489083 3 Cl py 69 2.485418 3 Cl py
67 2.246890 3 Cl pz 70 2.243306 3 Cl pz
39 2.034286 2 C s 72 -1.931659 3 Cl py
73 -1.746885 3 Cl pz 75 1.397418 3 Cl py
43 -1.378460 2 C s 76 1.272532 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463164D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.857370 4 C s 39 5.648357 2 C s
101 5.595612 4 C s 97 -3.944675 4 C s
43 -3.627727 2 C s 116 -2.397544 4 C dyy
118 -2.387368 4 C dzz 113 -2.362797 4 C dxx
14 2.336752 1 C s 96 2.240805 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496660D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.301438 1 C s 6 5.374708 1 C s
2 -4.053477 1 C s 39 4.070164 2 C s
105 -3.340408 4 C s 18 -2.478129 1 C dxx
24 -2.485036 1 C dxx 21 -2.446182 1 C dyy
23 -2.457850 1 C dzz 27 -2.404382 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535792D+01
MO Center= -2.3D-01, -4.8D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.058703 2 C s 10 -5.689495 1 C s
105 -4.759923 4 C s 35 3.896509 2 C s
31 -3.764532 2 C s 43 -3.549043 2 C s
58 -2.906887 2 C dzz 53 -2.766671 2 C dxx
56 -2.775937 2 C dyy 109 2.675950 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214180D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764385 3 Cl s
59 -1.555374 3 Cl s 64 1.153391 3 Cl s
63 1.091684 3 Cl s 62 0.778545 3 Cl s
84 -0.619359 3 Cl dxx 87 -0.619894 3 Cl dyy
89 -0.619838 3 Cl dzz 90 -0.455937 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.991 0.997 0.986 0.986 0.966 0.992 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.995 0.990 0.973 0.983 0.783 0.734 0.983 0.891
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.874 0.907 0.916 0.687 0.599 0.593 0.867 0.616 0.950 0.733
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.695 0.936 0.980 0.936 0.993 0.975 0.989 0.990 0.964 0.927
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.946 0.992 0.963 0.965 0.994 0.994 0.983 0.992 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.987 0.952 0.942 0.928 0.983 0.842 0.836 0.844 0.816 0.696
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.721 0.974 0.977 0.810 0.810 0.971 0.983 0.997 0.997 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 0.989 0.993 0.984 0.966 0.952 0.994 0.963 0.956 0.990 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 0.993 0.996 0.994 0.986 0.990 0.990 0.996 0.992 0.964 0.963
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 0.998 0.997 0.994 0.997 0.891 0.902 0.948 0.945 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.937 0.964 0.980 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.989 0.987 0.977 0.796 0.787 0.969
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.956 0.957 0.961 0.872 0.893 0.907
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.840 0.927 0.965 0.936 0.945 0.930 0.842 0.875 0.983 0.949
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.947 0.994 0.991 0.985 0.712 0.979 0.724 0.966 0.990 0.949
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.925 0.988 0.972 0.972 0.812 0.813 0.967 0.977 0.977 0.745
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.748 0.943 0.966 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.01661659 y = 0.06637173 z = 0.22500923
moments of inertia (a.u.)
------------------
377.652547971526 -37.589032144143 -87.206602460710
-37.589032144143 306.819207119579 -112.734711084634
-87.206602460710 -112.734711084634 463.930194136339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.295661 1.042250 2.012915 -3.350826
1 0 1 0 -0.618378 2.395901 -0.125582 -2.888697
1 0 0 1 -0.553042 -2.778413 -2.999568 5.224940
2 2 0 0 -23.810474 -74.008816 -72.243833 122.442175
2 1 1 0 -0.589890 -7.191851 -9.476762 16.078724
2 1 0 1 -0.444374 -23.723325 -23.501047 46.779998
2 0 2 0 -24.776831 -92.589615 -82.266240 150.079023
2 0 1 1 -0.947357 -29.283684 -27.049437 55.385764
2 0 0 2 -24.607796 -45.804545 -43.693934 64.890683
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.940911 -0.575371 -1.036268 0.000062 0.000359 -0.000098
2 C -0.081006 -0.559964 -0.957401 0.000187 0.000049 -0.000027
3 Cl 0.917670 1.826105 1.430561 -0.000135 -0.000175 -0.000029
4 C 1.054755 -2.988117 -0.265978 0.000159 -0.000126 -0.000026
5 H 0.071883 -4.220391 1.030989 -0.000156 -0.000049 0.000054
6 H 3.005294 -3.379262 -0.708012 -0.000001 -0.000041 -0.000140
7 H -3.673843 1.278808 -1.537200 0.000081 -0.000069 -0.000261
8 H -3.697039 -1.113319 0.801970 0.000012 0.000003 0.000001
9 H -3.576879 -1.950849 -2.434852 -0.000072 -0.000249 0.000332
10 H 0.722343 0.193242 -2.689608 -0.000138 0.000299 0.000194
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.86 |
----------------------------------------
| WALL | 0.06 | 35.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -578.04843435 -2.0D-05 0.00018 0.00007 0.01050 0.03486 4338.6
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 1.51399 -0.00008
2 Stretch 1 7 1.08786 -0.00003
3 Stretch 1 8 1.08967 -0.00001
4 Stretch 1 9 1.09124 -0.00003
5 Stretch 2 3 1.86290 -0.00018
6 Stretch 2 4 1.46497 0.00016
7 Stretch 2 10 1.08620 -0.00011
8 Stretch 4 5 1.08018 0.00014
9 Stretch 4 6 1.07840 0.00004
10 Bend 1 2 3 107.81360 -0.00004
11 Bend 1 2 4 114.34695 -0.00006
12 Bend 1 2 10 111.71171 -0.00003
13 Bend 2 1 7 110.99261 -0.00003
14 Bend 2 1 8 110.11173 -0.00002
15 Bend 2 1 9 109.30325 0.00005
16 Bend 2 4 5 119.38289 -0.00005
17 Bend 2 4 6 120.45421 0.00002
18 Bend 3 2 4 107.98017 0.00007
19 Bend 3 2 10 102.28057 -0.00001
20 Bend 4 2 10 111.84241 0.00008
21 Bend 5 4 6 118.86963 0.00004
22 Bend 7 1 8 108.79844 0.00006
23 Bend 7 1 9 109.05004 0.00002
24 Bend 8 1 9 108.53899 -0.00008
25 Torsion 1 2 4 5 -32.52867 0.00002
26 Torsion 1 2 4 6 160.60296 -0.00003
27 Torsion 3 2 1 7 59.24830 0.00006
28 Torsion 3 2 1 8 -61.28707 0.00002
29 Torsion 3 2 1 9 179.56784 0.00009
30 Torsion 3 2 4 5 87.46331 -0.00003
31 Torsion 3 2 4 6 -79.40506 -0.00008
32 Torsion 4 2 1 7 179.33331 0.00008
33 Torsion 4 2 1 8 58.79794 0.00004
34 Torsion 4 2 1 9 -60.34715 0.00011
35 Torsion 5 4 2 10 -160.75942 0.00004
36 Torsion 6 4 2 10 32.37221 -0.00001
37 Torsion 7 1 2 10 -52.36974 0.00011
38 Torsion 8 1 2 10 -172.90511 0.00006
39 Torsion 9 1 2 10 67.94980 0.00014
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4336.8
Time prior to 1st pass: 4336.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484271425 -7.34D+02 3.23D-05 1.40D-05 4359.1
2.84D-05 9.03D-06
d= 0,ls=0.0,diis 2 -578.0484370219 -9.88D-06 8.36D-06 4.67D-07 4381.5
8.55D-06 7.75D-07
d= 0,ls=0.0,diis 3 -578.0484381228 -1.10D-06 4.22D-06 1.22D-07 4403.8
3.24D-06 2.20D-07
d= 0,ls=0.0,diis 4 -578.0484383296 -2.07D-07 3.02D-06 8.68D-08 4426.1
3.07D-06 1.17D-07
Total DFT energy = -578.048438329551
One electron energy = -1102.658757002904
Coulomb energy = 415.177820858362
Exchange-Corr. energy = -46.664132925048
Nuclear repulsion energy = 156.096630740039
Numeric. integr. density = 40.999991189068
Total iterative time = 89.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061569D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453160 2 C s
39 0.072632 2 C s 43 -0.026890 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056957D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048925 4 C s 101 0.031535 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054759D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453581 1 C s
10 0.052891 1 C s 6 0.030861 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794905D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521124D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.933622 3 Cl py 67 0.773745 3 Cl pz
69 0.253112 3 Cl py 65 0.251523 3 Cl px
70 0.209768 3 Cl pz 68 0.068195 3 Cl px
72 0.034471 3 Cl py 73 0.028845 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513639D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.745679 3 Cl py 65 0.737787 3 Cl px
67 0.659439 3 Cl pz 69 -0.202049 3 Cl py
68 0.199912 3 Cl px 70 0.178683 3 Cl pz
71 0.026662 3 Cl px 72 -0.026704 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513254D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.963069 3 Cl px 67 -0.707665 3 Cl pz
66 0.327045 3 Cl py 68 0.260949 3 Cl px
70 -0.191742 3 Cl pz 69 0.088617 3 Cl py
71 0.034708 3 Cl px 73 -0.025532 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.650235D-01
MO Center= 8.1D-02, 6.3D-02, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423411 3 Cl s 35 0.312222 2 C s
62 -0.247451 3 Cl s 101 0.169477 4 C s
6 0.149548 1 C s 64 0.136821 3 Cl s
61 -0.128728 3 Cl s 31 -0.109167 2 C s
105 0.091399 4 C s 80 0.088793 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.580937D-01
MO Center= -1.6D-03, 6.2D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500670 3 Cl s 62 -0.291836 3 Cl s
6 -0.214829 1 C s 101 -0.205909 4 C s
64 0.195302 3 Cl s 35 -0.165568 2 C s
61 -0.152120 3 Cl s 105 -0.100827 4 C s
109 -0.097556 4 C s 43 0.090772 2 C s
Vector 11 Occ=1.000000D+00 E=-7.965801D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340791 4 C s 6 0.334675 1 C s
105 -0.166744 4 C s 10 0.129711 1 C s
2 -0.118699 1 C s 97 0.118576 4 C s
36 -0.098415 2 C px 1 -0.077514 1 C s
96 0.076600 4 C s 146 0.069732 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740641D-01
MO Center= -8.1D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336463 2 C s 101 -0.207597 4 C s
6 -0.158617 1 C s 63 -0.157174 3 Cl s
176 0.116634 10 H s 105 -0.112128 4 C s
175 0.111429 10 H s 31 -0.102482 2 C s
64 -0.097356 3 Cl s 103 0.096922 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646210D-01
MO Center= 1.3D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194369 2 C s 102 0.185213 4 C px
136 0.156170 6 H s 38 -0.147505 2 C pz
98 0.128571 4 C px 135 0.115496 6 H s
42 -0.108211 2 C pz 9 -0.099204 1 C pz
34 -0.096631 2 C pz 146 0.096213 7 H s
Vector 14 Occ=1.000000D+00 E=-5.232804D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178470 1 C py 37 0.154433 2 C py
166 -0.154768 9 H s 64 -0.150245 3 Cl s
76 -0.138277 3 Cl pz 75 -0.123567 3 Cl py
4 0.121994 1 C py 74 -0.116441 3 Cl px
165 -0.116073 9 H s 12 0.112947 1 C py
Vector 15 Occ=1.000000D+00 E=-5.114022D-01
MO Center= -2.5D-01, -9.3D-01, -9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187663 4 C py 126 -0.165353 5 H s
36 0.141044 2 C px 156 0.135488 8 H s
99 0.127162 4 C py 125 -0.122852 5 H s
7 -0.121771 1 C px 75 -0.122026 3 Cl py
9 0.110902 1 C pz 38 0.110238 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.569210D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181802 2 C px 7 0.169146 1 C px
75 0.153527 3 Cl py 40 -0.141596 2 C px
102 0.125678 4 C px 9 0.122393 1 C pz
104 -0.121563 4 C pz 76 0.118363 3 Cl pz
136 0.118894 6 H s 32 -0.116868 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471110D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173094 1 C py 43 -0.158664 2 C s
156 -0.157636 8 H s 76 0.156574 3 Cl pz
146 0.146721 7 H s 12 0.142661 1 C py
37 -0.139130 2 C py 9 -0.130180 1 C pz
103 0.122512 4 C py 4 0.120519 1 C py
Vector 18 Occ=1.000000D+00 E=-4.362382D-01
MO Center= -5.6D-01, -2.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214338 3 Cl py 166 -0.148019 9 H s
9 0.138181 1 C pz 66 -0.137404 3 Cl py
102 -0.133407 4 C px 8 0.129915 1 C py
38 -0.120170 2 C pz 76 0.115649 3 Cl pz
42 -0.112349 2 C pz 13 0.111316 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.654064D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.310249 3 Cl px 76 0.311173 3 Cl pz
75 -0.283687 3 Cl py 77 0.209828 3 Cl px
78 -0.205879 3 Cl py 79 0.203514 3 Cl pz
67 -0.192016 3 Cl pz 65 -0.190830 3 Cl px
66 0.174400 3 Cl py 71 0.144918 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.582755D-01
MO Center= 3.6D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421299 3 Cl px 76 -0.292677 3 Cl pz
77 0.291042 3 Cl px 65 -0.258974 3 Cl px
79 -0.206440 3 Cl pz 71 0.197483 3 Cl px
67 0.179235 3 Cl pz 75 0.142062 3 Cl py
73 -0.136510 3 Cl pz 176 -0.132692 10 H s
Vector 21 Occ=1.000000D+00 E=-2.861869D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.335169 4 C pz 104 0.305261 4 C pz
75 0.273373 3 Cl py 43 0.250702 2 C s
107 0.202640 4 C py 80 -0.200600 3 Cl s
100 0.199464 4 C pz 78 0.193605 3 Cl py
103 0.183593 4 C py 66 -0.162074 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.199622D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.055302 1 C s 109 3.093599 4 C s
43 -1.939081 2 C s 178 -1.618213 10 H s
168 -1.549587 9 H s 128 -1.193519 5 H s
138 -1.103135 6 H s 44 1.006044 2 C px
148 -0.854125 7 H s 46 -0.837866 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.329960D-02
MO Center= -4.6D-01, -1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.195239 2 C s 14 -4.354766 1 C s
178 -3.248001 10 H s 128 2.203021 5 H s
158 1.443567 8 H s 109 -1.318708 4 C s
138 -1.087667 6 H s 110 0.822372 4 C px
168 0.787600 9 H s 80 -0.782326 3 Cl s
Vector 24 Occ=0.000000D+00 E= 1.559569D-02
MO Center= 1.4D-01, -1.3D+00, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192347 1 C s 138 2.979705 6 H s
109 -2.948466 4 C s 148 -1.977917 7 H s
128 1.462073 5 H s 110 -1.034385 4 C px
178 -0.876774 10 H s 168 -0.785352 9 H s
158 -0.754876 8 H s 43 -0.728813 2 C s
Vector 25 Occ=0.000000D+00 E= 3.112107D-02
MO Center= -2.1D+00, -9.1D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.595206 9 H s 43 2.440643 2 C s
158 -2.404257 8 H s 148 -2.264682 7 H s
14 -1.354462 1 C s 16 1.213644 1 C py
17 1.133139 1 C pz 80 -0.830444 3 Cl s
15 -0.489982 1 C px 44 -0.489477 2 C px
Vector 26 Occ=0.000000D+00 E= 3.898821D-02
MO Center= -3.5D-02, -8.3D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.318131 2 C s 138 4.708741 6 H s
14 -4.539748 1 C s 128 -4.001435 5 H s
178 -3.850569 10 H s 109 -3.324096 4 C s
110 -2.213710 4 C px 148 2.063683 7 H s
112 1.615894 4 C pz 80 -1.505714 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.798708D-02
MO Center= -6.4D-01, -9.0D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.157322 2 C s 128 4.045748 5 H s
158 -3.559614 8 H s 138 -3.513611 6 H s
80 -3.479474 3 Cl s 109 -3.344331 4 C s
148 3.086469 7 H s 46 2.800942 2 C pz
110 2.740761 4 C px 16 -1.767524 1 C py
Vector 28 Occ=0.000000D+00 E= 4.871158D-02
MO Center= -8.7D-02, 5.3D-01, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.962426 4 C s 43 6.702711 2 C s
80 3.366660 3 Cl s 148 3.243429 7 H s
14 -3.206365 1 C s 158 -2.996799 8 H s
45 -2.509309 2 C py 128 1.842700 5 H s
110 1.615406 4 C px 82 -1.368823 3 Cl py
Vector 29 Occ=0.000000D+00 E= 7.416723D-02
MO Center= 2.8D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.657623 2 C s 109 -9.807428 4 C s
14 -8.395671 1 C s 168 -3.832620 9 H s
178 3.836271 10 H s 46 3.300781 2 C pz
15 -3.241683 1 C px 45 -2.946861 2 C py
111 -2.607903 4 C py 44 -2.487550 2 C px
Vector 30 Occ=0.000000D+00 E= 8.686852D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.539368 4 C s 43 -4.987072 2 C s
45 4.682071 2 C py 111 2.744918 4 C py
158 -2.747327 8 H s 80 -2.453835 3 Cl s
16 -2.292693 1 C py 14 1.809772 1 C s
128 1.336490 5 H s 148 1.192248 7 H s
Vector 31 Occ=0.000000D+00 E= 8.996239D-02
MO Center= -6.0D-01, -5.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.413920 2 C s 14 -11.784923 1 C s
109 -6.223248 4 C s 44 -5.102115 2 C px
15 -4.658304 1 C px 178 2.378960 10 H s
80 -2.169990 3 Cl s 110 2.032401 4 C px
148 -1.848452 7 H s 46 1.797059 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052530D-01
MO Center= -1.3D-01, 1.7D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.637506 2 C s 109 -11.549323 4 C s
14 -5.849520 1 C s 45 -4.836399 2 C py
111 -3.984753 4 C py 168 3.256967 9 H s
15 -2.457216 1 C px 17 2.433161 1 C pz
138 -2.391924 6 H s 110 2.247910 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107325D-01
MO Center= 1.5D-01, -3.3D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.103111 2 C s 14 -3.716312 1 C s
128 -3.389626 5 H s 44 -2.587770 2 C px
158 2.589935 8 H s 111 -2.209329 4 C py
80 -2.134103 3 Cl s 45 2.069368 2 C py
109 1.454752 4 C s 16 -1.265315 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256056D-01
MO Center= -3.8D-01, -9.0D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.320830 4 C s 14 -12.685480 1 C s
43 -11.711110 2 C s 44 -8.557233 2 C px
46 -7.705893 2 C pz 45 6.804460 2 C py
80 5.378837 3 Cl s 111 5.212550 4 C py
15 -4.872590 1 C px 158 -4.893711 8 H s
Vector 35 Occ=0.000000D+00 E= 1.290452D-01
MO Center= 7.4D-01, -3.1D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.375193 1 C s 44 9.032099 2 C px
109 -7.417607 4 C s 111 -3.924470 4 C py
112 3.267171 4 C pz 43 3.224164 2 C s
128 -3.162651 5 H s 15 2.914581 1 C px
178 -2.464219 10 H s 81 -2.048778 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.296013D-01
MO Center= -4.1D-01, -2.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.998077 1 C s 43 -11.609543 2 C s
44 5.811724 2 C px 80 4.098810 3 Cl s
15 3.749448 1 C px 111 -3.299130 4 C py
46 -3.267869 2 C pz 128 -3.132737 5 H s
45 -2.092830 2 C py 112 1.736584 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.323153D-01
MO Center= 1.2D-01, -1.9D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.202356 2 C s 80 -10.577484 3 Cl s
14 -7.388077 1 C s 46 5.793550 2 C pz
45 4.406355 2 C py 109 -4.277270 4 C s
15 -3.697021 1 C px 83 3.290409 3 Cl pz
17 -2.609330 1 C pz 112 -2.158041 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.365612D-01
MO Center= -4.0D-01, -7.1D-02, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.717696 2 C px 109 -4.163978 4 C s
168 3.861224 9 H s 111 -3.523291 4 C py
128 -3.416521 5 H s 15 3.186103 1 C px
43 -2.218510 2 C s 105 2.054668 4 C s
158 1.786220 8 H s 110 -1.685392 4 C px
Vector 39 Occ=0.000000D+00 E= 1.489196D-01
MO Center= -2.7D-01, -6.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.057775 2 C s 14 -10.357784 1 C s
110 5.323912 4 C px 138 -5.044635 6 H s
178 -4.450213 10 H s 148 3.958971 7 H s
158 2.919957 8 H s 128 2.746777 5 H s
109 -2.629086 4 C s 16 -2.270560 1 C py
Vector 40 Occ=0.000000D+00 E= 1.509474D-01
MO Center= -2.5D-01, -5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.451086 1 C s 109 -6.312838 4 C s
148 5.202482 7 H s 138 -4.998147 6 H s
110 4.759610 4 C px 16 -4.601532 1 C py
46 4.584413 2 C pz 178 4.461485 10 H s
111 -4.084528 4 C py 15 3.225766 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621903D-01
MO Center= 5.4D-01, -8.9D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.594671 4 C s 14 -13.811538 1 C s
44 -7.665335 2 C px 46 5.197541 2 C pz
178 5.132851 10 H s 138 -4.448216 6 H s
15 -3.861069 1 C px 43 -3.313163 2 C s
111 3.222475 4 C py 112 -3.123817 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.690588D-01
MO Center= -5.0D-01, -1.0D+00, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.913103 2 C s 14 -24.079664 1 C s
138 8.213785 6 H s 128 -7.732150 5 H s
110 -6.921556 4 C px 109 -6.801456 4 C s
15 -5.039290 1 C px 112 5.008531 4 C pz
178 -4.793453 10 H s 46 -2.984217 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838340D-01
MO Center= -1.0D+00, -6.7D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.520593 4 C s 168 6.767672 9 H s
80 -6.053155 3 Cl s 43 -5.596004 2 C s
148 -5.000699 7 H s 45 4.649855 2 C py
16 4.571613 1 C py 110 -3.425314 4 C px
111 2.838563 4 C py 105 -2.780775 4 C s
Vector 44 Occ=0.000000D+00 E= 1.847189D-01
MO Center= -8.2D-01, -8.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.618286 2 C s 109 -28.137521 4 C s
14 -19.042804 1 C s 80 -8.095001 3 Cl s
110 7.977072 4 C px 44 -7.374720 2 C px
46 7.210643 2 C pz 158 -6.191556 8 H s
128 5.357416 5 H s 45 -5.299087 2 C py
Vector 45 Occ=0.000000D+00 E= 2.166607D-01
MO Center= -8.6D-01, -3.8D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.326361 4 C s 43 -6.120830 2 C s
45 6.040296 2 C py 178 -4.138628 10 H s
46 -3.517435 2 C pz 111 3.215281 4 C py
147 -2.557575 7 H s 158 -2.173762 8 H s
177 -2.160742 10 H s 14 1.946355 1 C s
Vector 46 Occ=0.000000D+00 E= 2.299274D-01
MO Center= -8.2D-01, -8.6D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.535046 2 C s 14 -15.758099 1 C s
44 -7.800088 2 C px 80 -4.450321 3 Cl s
109 -4.015893 4 C s 15 -3.939996 1 C px
110 3.315677 4 C px 127 3.006629 5 H s
128 2.468707 5 H s 167 2.413396 9 H s
Vector 47 Occ=0.000000D+00 E= 2.389393D-01
MO Center= -6.1D-01, -1.1D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.013252 4 C s 80 -13.398165 3 Cl s
43 -13.075411 2 C s 45 8.681919 2 C py
14 5.655880 1 C s 110 -5.104273 4 C px
111 3.921289 4 C py 16 3.266226 1 C py
64 3.034786 3 Cl s 168 2.972679 9 H s
Vector 48 Occ=0.000000D+00 E= 2.492611D-01
MO Center= 1.4D-01, -3.9D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.718410 2 C s 80 -18.248209 3 Cl s
14 -9.431659 1 C s 46 7.790500 2 C pz
82 4.067074 3 Cl py 110 3.901056 4 C px
137 -3.699306 6 H s 138 -3.684336 6 H s
83 3.182018 3 Cl pz 10 -2.859895 1 C s
Vector 49 Occ=0.000000D+00 E= 2.835082D-01
MO Center= 2.8D-01, -8.0D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.524677 2 C s 109 -10.188416 4 C s
14 -7.606337 1 C s 44 5.132738 2 C px
110 -4.762587 4 C px 112 4.016272 4 C pz
177 -4.033848 10 H s 111 -3.753376 4 C py
128 -3.603541 5 H s 138 3.601117 6 H s
Vector 50 Occ=0.000000D+00 E= 2.994609D-01
MO Center= -7.5D-01, -2.1D-01, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.627391 1 C s 43 -22.474307 2 C s
10 9.294649 1 C s 39 -8.805266 2 C s
109 8.237538 4 C s 178 5.145315 10 H s
147 -3.944982 7 H s 105 3.791374 4 C s
148 -3.760794 7 H s 157 -3.773569 8 H s
Vector 51 Occ=0.000000D+00 E= 3.037079D-01
MO Center= -5.8D-02, -7.7D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.994475 1 C s 109 -8.698347 4 C s
110 6.765754 4 C px 46 4.643895 2 C pz
138 -4.647020 6 H s 15 4.447960 1 C px
45 -3.757755 2 C py 137 -3.155841 6 H s
127 3.100387 5 H s 40 -3.021789 2 C px
Vector 52 Occ=0.000000D+00 E= 3.390093D-01
MO Center= -7.2D-01, -4.2D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.878917 2 C s 109 -24.307518 4 C s
80 -18.759228 3 Cl s 46 7.949869 2 C pz
157 -5.882865 8 H s 14 5.751510 1 C s
177 -5.454994 10 H s 111 -5.203906 4 C py
110 4.317844 4 C px 167 -3.912678 9 H s
Vector 53 Occ=0.000000D+00 E= 4.156827D-01
MO Center= -5.2D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.589161 4 C s 10 -5.227079 1 C s
14 -3.111940 1 C s 101 -2.650189 4 C s
167 2.459763 9 H s 44 -2.006329 2 C px
6 1.860017 1 C s 16 1.695414 1 C py
168 1.642315 9 H s 107 1.546256 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215439D-01
MO Center= 9.7D-02, 3.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.907649 2 C s 14 -6.438172 1 C s
109 -6.400995 4 C s 10 -5.367818 1 C s
80 -4.702760 3 Cl s 105 -4.716943 4 C s
39 -2.724974 2 C s 46 2.545738 2 C pz
45 -2.297608 2 C py 44 -2.174704 2 C px
Vector 55 Occ=0.000000D+00 E= 4.412478D-01
MO Center= -4.8D-01, 2.2D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.168566 2 C s 109 -6.956803 4 C s
46 5.062110 2 C pz 10 -4.315558 1 C s
105 -3.850650 4 C s 178 3.725820 10 H s
39 3.489838 2 C s 110 3.319975 4 C px
44 -3.241826 2 C px 45 -3.003284 2 C py
Vector 56 Occ=0.000000D+00 E= 4.480499D-01
MO Center= -3.3D-01, -8.0D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.383744 2 C s 10 4.860279 1 C s
128 4.392665 5 H s 80 -4.297596 3 Cl s
110 4.119045 4 C px 138 -3.655577 6 H s
147 -3.016602 7 H s 112 -2.814301 4 C pz
127 2.262787 5 H s 137 -2.251353 6 H s
Vector 57 Occ=0.000000D+00 E= 4.544965D-01
MO Center= 3.4D-01, -3.0D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.021724 4 C s 43 -8.325537 2 C s
105 -4.675782 4 C s 39 3.930533 2 C s
64 -3.219911 3 Cl s 45 3.075477 2 C py
14 2.516748 1 C s 80 -2.273617 3 Cl s
111 2.117366 4 C py 148 -2.105325 7 H s
Vector 58 Occ=0.000000D+00 E= 4.776490D-01
MO Center= -1.3D-01, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.291440 4 C s 39 -6.015255 2 C s
10 5.541819 1 C s 43 -3.637052 2 C s
14 -2.907823 1 C s 64 2.823822 3 Cl s
109 -2.596314 4 C s 17 -2.197103 1 C pz
46 2.148661 2 C pz 101 -1.952324 4 C s
Vector 59 Occ=0.000000D+00 E= 4.916987D-01
MO Center= 2.8D-02, 1.6D-01, -9.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.988808 4 C s 10 6.616170 1 C s
43 -4.037806 2 C s 14 -3.118811 1 C s
80 3.042459 3 Cl s 39 -2.954459 2 C s
44 -1.960773 2 C px 6 -1.896482 1 C s
137 -1.721179 6 H s 16 -1.634812 1 C py
Vector 60 Occ=0.000000D+00 E= 4.959831D-01
MO Center= 2.8D-01, 8.2D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.702194 2 C s 14 3.264225 1 C s
10 -3.224880 1 C s 44 2.266733 2 C px
43 -2.011178 2 C s 77 -1.872919 3 Cl px
15 1.663117 1 C px 138 -1.545539 6 H s
158 1.253881 8 H s 148 1.142781 7 H s
Vector 61 Occ=0.000000D+00 E= 5.071763D-01
MO Center= -2.3D-01, 8.7D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.046186 2 C s 14 -10.979390 1 C s
39 -8.655150 2 C s 10 8.280559 1 C s
109 -7.666754 4 C s 46 7.397752 2 C pz
80 -5.815723 3 Cl s 44 -4.463259 2 C px
178 4.028131 10 H s 45 -2.656346 2 C py
Vector 62 Occ=0.000000D+00 E= 5.202859D-01
MO Center= 2.1D-03, -3.3D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.963217 2 C s 14 -11.811985 1 C s
80 -5.788007 3 Cl s 105 -4.150916 4 C s
44 -2.531960 2 C px 15 -2.426416 1 C px
109 2.226614 4 C s 177 -2.159018 10 H s
178 -1.995217 10 H s 64 1.789045 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.278012D-01
MO Center= 2.8D-01, -4.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.257132 2 C s 43 -7.616649 2 C s
109 6.047281 4 C s 14 -4.546769 1 C s
105 -3.718195 4 C s 45 2.804938 2 C py
44 -2.750698 2 C px 111 2.677326 4 C py
46 -2.475017 2 C pz 35 -2.456919 2 C s
Vector 64 Occ=0.000000D+00 E= 5.473236D-01
MO Center= 9.9D-04, -9.0D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.004823 4 C s 109 -4.060094 4 C s
138 2.877516 6 H s 43 2.491453 2 C s
110 -1.938618 4 C px 101 -1.862267 4 C s
46 -1.838918 2 C pz 168 1.806611 9 H s
16 1.746413 1 C py 112 1.667630 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542019D-01
MO Center= -2.5D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.270881 2 C s 10 -7.406491 1 C s
177 -3.323595 10 H s 14 3.257645 1 C s
35 -3.074624 2 C s 43 2.741936 2 C s
80 -2.313466 3 Cl s 6 2.138298 1 C s
158 -2.098392 8 H s 53 -1.866667 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.689103D-01
MO Center= -2.7D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.688345 4 C s 80 6.259311 3 Cl s
14 -5.854617 1 C s 10 -5.331094 1 C s
64 -3.095972 3 Cl s 127 3.101610 5 H s
167 2.354686 9 H s 137 2.225669 6 H s
46 -2.162734 2 C pz 101 1.945340 4 C s
Vector 67 Occ=0.000000D+00 E= 5.758381D-01
MO Center= -6.6D-01, -8.3D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.536158 2 C s 39 -7.412514 2 C s
14 -6.455351 1 C s 80 -3.708246 3 Cl s
109 -3.432275 4 C s 105 3.179912 4 C s
167 2.698527 9 H s 110 2.355800 4 C px
10 -2.170227 1 C s 12 1.926664 1 C py
Vector 68 Occ=0.000000D+00 E= 5.849088D-01
MO Center= -3.0D-01, -7.7D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.259011 1 C s 105 -3.565085 4 C s
43 3.464580 2 C s 128 -2.307357 5 H s
147 -2.297890 7 H s 137 2.269551 6 H s
168 2.179529 9 H s 6 -2.165907 1 C s
112 1.818967 4 C pz 44 1.783372 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952915D-01
MO Center= -7.7D-01, -1.8D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.894870 2 C s 14 -5.986595 1 C s
105 -3.874515 4 C s 10 -3.133143 1 C s
147 3.035591 7 H s 148 -2.594067 7 H s
12 -2.530308 1 C py 15 -2.113287 1 C px
44 -2.088636 2 C px 40 1.906589 2 C px
Vector 70 Occ=0.000000D+00 E= 6.108521D-01
MO Center= -8.0D-01, -4.7D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.159159 2 C s 14 6.066676 1 C s
80 -6.003198 3 Cl s 44 3.848477 2 C px
11 -2.885471 1 C px 157 -2.815063 8 H s
15 2.712966 1 C px 158 2.626346 8 H s
13 2.573125 1 C pz 35 -2.445540 2 C s
Vector 71 Occ=0.000000D+00 E= 6.151932D-01
MO Center= -6.2D-01, -3.0D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -4.606005 4 C s 39 4.493751 2 C s
157 -2.193692 8 H s 41 -1.701582 2 C py
109 -1.695532 4 C s 127 1.664120 5 H s
12 -1.628902 1 C py 11 -1.515282 1 C px
147 1.393256 7 H s 110 1.204711 4 C px
Vector 72 Occ=0.000000D+00 E= 6.183218D-01
MO Center= -3.8D-01, -3.2D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.260659 2 C s 109 -9.292777 4 C s
64 -3.878467 3 Cl s 39 3.750315 2 C s
10 -3.277976 1 C s 110 2.952175 4 C px
14 -2.833825 1 C s 167 -2.611175 9 H s
46 2.127243 2 C pz 11 -1.875864 1 C px
Vector 73 Occ=0.000000D+00 E= 6.360374D-01
MO Center= 4.5D-02, -5.1D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.224919 2 C s 14 -15.925686 1 C s
39 12.545683 2 C s 109 -10.311427 4 C s
10 -7.024323 1 C s 177 -5.988106 10 H s
64 -5.214916 3 Cl s 105 -4.228125 4 C s
15 -2.783783 1 C px 178 -2.674580 10 H s
Vector 74 Occ=0.000000D+00 E= 6.623575D-01
MO Center= 2.9D-01, -9.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.698928 2 C s 109 -9.388495 4 C s
10 6.132187 1 C s 110 4.982987 4 C px
46 4.733040 2 C pz 137 -4.064197 6 H s
80 -3.952516 3 Cl s 44 -3.589710 2 C px
64 -3.527765 3 Cl s 106 3.508997 4 C px
Vector 75 Occ=0.000000D+00 E= 6.708227D-01
MO Center= -4.6D-01, -4.4D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.550284 4 C s 43 -8.325366 2 C s
14 -8.264800 1 C s 10 -8.029092 1 C s
64 7.191994 3 Cl s 157 4.094644 8 H s
167 3.248719 9 H s 177 2.875115 10 H s
45 2.840706 2 C py 147 2.586680 7 H s
Vector 76 Occ=0.000000D+00 E= 6.959169D-01
MO Center= 4.6D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.384782 4 C s 80 9.588450 3 Cl s
39 -9.218059 2 C s 109 -8.977759 4 C s
10 -4.857161 1 C s 45 -4.792583 2 C py
107 4.620612 4 C py 41 4.481713 2 C py
43 -3.884621 2 C s 64 -3.044499 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.331607D-01
MO Center= -3.0D-01, -2.0D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.940341 2 C s 109 -12.470553 4 C s
80 -10.285759 3 Cl s 39 -9.290520 2 C s
14 5.296531 1 C s 105 4.959238 4 C s
46 4.638399 2 C pz 64 4.130629 3 Cl s
35 3.432274 2 C s 157 -3.440183 8 H s
Vector 78 Occ=0.000000D+00 E= 7.405432D-01
MO Center= -5.4D-01, -5.4D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.335343 2 C s 39 -15.955481 2 C s
14 -11.340126 1 C s 10 10.912920 1 C s
109 -8.017907 4 C s 40 4.448417 2 C px
35 4.265750 2 C s 11 3.258788 1 C px
105 3.170213 4 C s 58 2.609148 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.937147D-01
MO Center= -1.3D-01, -3.1D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.695136 2 C s 43 -10.617474 2 C s
14 8.339681 1 C s 10 -4.662484 1 C s
105 -3.879246 4 C s 35 -2.989037 2 C s
80 2.313199 3 Cl s 11 -1.990686 1 C px
64 -1.844548 3 Cl s 110 1.851791 4 C px
Vector 80 Occ=0.000000D+00 E= 8.124339D-01
MO Center= -3.4D-01, -6.7D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.865678 1 C s 39 3.860222 2 C s
43 -2.946644 2 C s 109 2.413990 4 C s
106 -2.377891 4 C px 105 -2.204808 4 C s
12 2.013910 1 C py 10 -1.896981 1 C s
136 1.879237 6 H s 147 -1.621235 7 H s
Vector 81 Occ=0.000000D+00 E= 8.543682D-01
MO Center= -3.9D-01, -3.5D-01, 3.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.598808 1 C s 14 -4.555811 1 C s
39 -4.484338 2 C s 43 4.009356 2 C s
105 -3.050513 4 C s 64 2.407477 3 Cl s
6 -1.733303 1 C s 11 1.405565 1 C px
110 -1.291267 4 C px 101 1.275296 4 C s
Vector 82 Occ=0.000000D+00 E= 8.703106D-01
MO Center= 1.4D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.492671 3 Cl s 43 7.422530 2 C s
39 -5.814648 2 C s 80 -4.762488 3 Cl s
63 -2.799296 3 Cl s 105 -2.257494 4 C s
90 -1.738589 3 Cl dxx 10 1.718949 1 C s
93 -1.504324 3 Cl dyy 35 1.487345 2 C s
Vector 83 Occ=0.000000D+00 E= 9.101916D-01
MO Center= -4.5D-01, -7.2D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.126526 2 C s 40 -1.599025 2 C px
106 1.584589 4 C px 136 -1.449143 6 H s
44 1.399987 2 C px 80 -1.396217 3 Cl s
41 1.197256 2 C py 109 -1.191729 4 C s
110 -1.150339 4 C px 128 -1.071606 5 H s
Vector 84 Occ=0.000000D+00 E= 9.590704D-01
MO Center= -2.8D-01, -1.1D+00, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.720657 2 C s 106 2.456018 4 C px
10 -2.074261 1 C s 40 -1.704831 2 C px
136 -1.299082 6 H s 44 1.004217 2 C px
14 0.970873 1 C s 110 -0.963039 4 C px
42 0.948482 2 C pz 109 -0.920862 4 C s
Vector 85 Occ=0.000000D+00 E= 9.733895D-01
MO Center= 2.6D-01, -1.1D+00, 1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.188778 2 C s 109 -6.349268 4 C s
10 -5.092467 1 C s 105 3.907291 4 C s
64 3.595428 3 Cl s 39 -3.061660 2 C s
42 -2.580962 2 C pz 80 -2.499770 3 Cl s
40 -1.680130 2 C px 6 1.626687 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010645D+00
MO Center= -4.9D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.504228 2 C pz 39 4.132471 2 C s
41 -3.188448 2 C py 40 -3.160098 2 C px
105 -3.136188 4 C s 176 2.634014 10 H s
43 -2.587659 2 C s 106 2.243804 4 C px
177 2.152194 10 H s 13 -1.811498 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.044379D+00
MO Center= -4.2D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.318150 2 C s 43 -4.035163 2 C s
10 -3.298247 1 C s 105 -3.032962 4 C s
64 2.806821 3 Cl s 14 2.457127 1 C s
46 -2.314865 2 C pz 41 -1.905505 2 C py
109 1.787525 4 C s 110 -1.723201 4 C px
Vector 88 Occ=0.000000D+00 E= 1.057636D+00
MO Center= 4.5D-02, -6.0D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.930792 3 Cl s 39 -5.369159 2 C s
14 -2.789331 1 C s 35 2.030700 2 C s
63 -1.967913 3 Cl s 58 1.492918 2 C dzz
177 1.479043 10 H s 41 -1.461910 2 C py
78 -1.269972 3 Cl py 109 -1.210833 4 C s
Vector 89 Occ=0.000000D+00 E= 1.086247D+00
MO Center= -6.5D-01, -5.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.531764 2 C s 105 -5.421434 4 C s
39 5.002002 2 C s 109 -1.976161 4 C s
12 -1.938244 1 C py 64 -1.915061 3 Cl s
101 1.634121 4 C s 107 -1.604656 4 C py
80 -1.586139 3 Cl s 106 1.282566 4 C px
Vector 90 Occ=0.000000D+00 E= 1.108008D+00
MO Center= -2.9D-01, -1.0D+00, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.449305 1 C s 109 -2.297033 4 C s
41 2.073926 2 C py 64 2.083360 3 Cl s
43 -2.030661 2 C s 105 1.954294 4 C s
12 -1.777754 1 C py 40 -1.773559 2 C px
39 -1.694062 2 C s 146 1.437395 7 H s
Vector 91 Occ=0.000000D+00 E= 1.160399D+00
MO Center= -9.8D-01, -3.7D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.048743 1 C pz 42 -3.977143 2 C pz
10 3.239782 1 C s 39 -2.390626 2 C s
43 -2.171552 2 C s 14 1.864788 1 C s
166 1.777352 9 H s 64 1.689097 3 Cl s
41 -1.638445 2 C py 6 -1.528326 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186020D+00
MO Center= -9.3D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.442427 2 C s 39 7.012093 2 C s
14 -5.003736 1 C s 10 -4.398297 1 C s
64 -3.792177 3 Cl s 105 -3.274490 4 C s
109 -2.826228 4 C s 44 -2.414426 2 C px
27 2.142704 1 C dyy 6 2.057378 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201091D+00
MO Center= -4.5D-01, -7.7D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.495886 2 C s 109 -4.718097 4 C s
41 4.419926 2 C py 101 3.021983 4 C s
46 2.854560 2 C pz 105 -2.791132 4 C s
45 -2.620892 2 C py 119 2.607186 4 C dxx
10 -2.550112 1 C s 12 -2.513480 1 C py
Vector 94 Occ=0.000000D+00 E= 1.215816D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.784586 2 C s 10 -2.788636 1 C s
14 2.662068 1 C s 64 -2.658986 3 Cl s
42 2.512104 2 C pz 35 -1.830287 2 C s
6 1.388908 1 C s 41 -1.388662 2 C py
121 1.385369 4 C dxz 43 -1.318601 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237360D+00
MO Center= -4.9D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.788495 4 C s 43 -4.631546 2 C s
101 -3.720992 4 C s 10 -2.745350 1 C s
46 -2.715489 2 C pz 119 -2.630909 4 C dxx
124 -2.530188 4 C dzz 109 1.937082 4 C s
80 1.724341 3 Cl s 6 1.666936 1 C s
Vector 96 Occ=0.000000D+00 E= 1.271207D+00
MO Center= -3.4D-01, -8.5D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.479005 2 C s 105 -10.461029 4 C s
39 9.524432 2 C s 14 -4.923029 1 C s
107 -4.096767 4 C py 10 -3.631948 1 C s
80 -2.736306 3 Cl s 101 2.675094 4 C s
106 2.331061 4 C px 124 2.319743 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282309D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.778792 1 C s 105 -4.392571 4 C s
11 3.548254 1 C px 6 -3.352952 1 C s
29 -3.084027 1 C dzz 109 2.948087 4 C s
40 2.498916 2 C px 27 -2.364683 1 C dyy
157 -1.855848 8 H s 35 -1.616191 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316161D+00
MO Center= -1.2D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.355241 2 C px 43 -3.730758 2 C s
10 3.706715 1 C s 109 2.924344 4 C s
11 2.371353 1 C px 105 -2.340292 4 C s
107 -2.138146 4 C py 24 1.859310 1 C dxx
127 -1.759568 5 H s 110 -1.624212 4 C px
Vector 99 Occ=0.000000D+00 E= 1.335486D+00
MO Center= -8.4D-01, -5.0D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.323653 4 C s 43 -4.163587 2 C s
14 3.105571 1 C s 64 -2.950997 3 Cl s
41 2.878442 2 C py 80 2.767970 3 Cl s
107 2.352062 4 C py 44 2.299661 2 C px
10 -2.149786 1 C s 35 -2.122105 2 C s
Vector 100 Occ=0.000000D+00 E= 1.342541D+00
MO Center= -6.4D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.462702 2 C s 39 7.083490 2 C s
109 6.399725 4 C s 105 -4.992171 4 C s
10 2.757949 1 C s 14 2.622857 1 C s
41 -2.629196 2 C py 58 -2.500529 2 C dzz
35 -2.440688 2 C s 45 2.094097 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383680D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681576 1 C s 40 -2.634004 2 C px
39 -2.569909 2 C s 119 2.314688 4 C dxx
136 -2.174342 6 H s 101 1.990659 4 C s
43 -1.948915 2 C s 11 1.781910 1 C px
10 -1.663967 1 C s 122 1.579125 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403591D+00
MO Center= -3.3D-01, -4.8D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.299614 1 C s 6 3.095953 1 C s
39 -3.101950 2 C s 24 2.731284 1 C dxx
40 2.413686 2 C px 43 2.181342 2 C s
27 2.028647 1 C dyy 146 -1.972158 7 H s
29 1.693058 1 C dzz 57 1.643290 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432170D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.989771 2 C s 146 -2.930041 7 H s
10 -2.838002 1 C s 39 -2.823282 2 C s
101 2.606421 4 C s 119 2.431612 4 C dxx
14 -2.346600 1 C s 27 2.311018 1 C dyy
80 -2.321497 3 Cl s 41 2.234320 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452169D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.173265 2 C s 39 -6.193684 2 C s
109 -3.468700 4 C s 40 3.346320 2 C px
14 -3.171180 1 C s 6 2.837769 1 C s
56 2.732880 2 C dyy 29 2.634113 1 C dzz
24 2.612454 1 C dxx 35 2.562253 2 C s
Vector 105 Occ=0.000000D+00 E= 1.477761D+00
MO Center= -4.6D-01, -1.8D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.277378 2 C s 109 -6.845453 4 C s
39 6.402607 2 C s 177 -3.695938 10 H s
14 -3.534816 1 C s 80 -2.928338 3 Cl s
10 -2.235002 1 C s 28 -1.875049 1 C dyz
40 -1.601474 2 C px 26 1.501524 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485105D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.359823 2 C s 43 -5.480322 2 C s
10 -3.840552 1 C s 109 3.343472 4 C s
137 -2.893353 6 H s 106 2.279415 4 C px
35 -1.996665 2 C s 126 1.998888 5 H s
56 -1.847249 2 C dyy 120 -1.833333 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499284D+00
MO Center= -1.1D+00, -7.9D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.643709 4 C s 109 -5.018511 4 C s
39 -3.520871 2 C s 43 3.499030 2 C s
156 3.210205 8 H s 166 -3.123248 9 H s
28 2.727387 1 C dyz 35 2.687771 2 C s
13 -2.621154 1 C pz 101 -2.590006 4 C s
Vector 108 Occ=0.000000D+00 E= 1.508942D+00
MO Center= -4.3D-01, -7.1D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.955196 1 C s 43 -6.459434 2 C s
6 -4.198635 1 C s 29 -4.032676 1 C dzz
109 3.839145 4 C s 14 -3.197357 1 C s
166 2.856957 9 H s 24 -2.740523 1 C dxx
27 -2.734240 1 C dyy 80 2.205185 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528958D+00
MO Center= -3.9D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.621943 2 C s 10 8.947966 1 C s
39 -7.218101 2 C s 6 -4.499602 1 C s
14 -3.629671 1 C s 35 3.547375 2 C s
29 -3.430256 1 C dzz 105 3.438912 4 C s
58 3.039279 2 C dzz 80 -3.044907 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578289D+00
MO Center= -3.2D-01, -6.7D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.614435 4 C s 109 -4.905497 4 C s
14 2.785795 1 C s 26 -2.721247 1 C dxz
43 2.678305 2 C s 57 2.506511 2 C dyz
124 -2.462560 4 C dzz 122 -2.328504 4 C dyy
166 2.316363 9 H s 28 -2.115758 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.596112D+00
MO Center= -6.7D-01, -4.6D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.442399 2 C s 10 -9.828895 1 C s
43 -9.110237 2 C s 109 6.370806 4 C s
35 -4.504764 2 C s 58 -4.078099 2 C dzz
105 -4.082486 4 C s 56 -3.940754 2 C dyy
53 -3.758916 2 C dxx 157 2.673481 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619134D+00
MO Center= -7.0D-01, -3.6D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.744363 2 C s 105 -5.948857 4 C s
10 5.292159 1 C s 176 -3.658870 10 H s
55 -3.303343 2 C dxz 14 -3.220900 1 C s
26 -2.871622 1 C dxz 177 -2.777335 10 H s
80 -2.459068 3 Cl s 109 -2.380513 4 C s
Vector 113 Occ=0.000000D+00 E= 1.633980D+00
MO Center= -1.1D+00, -2.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.870020 2 C s 14 9.907979 1 C s
43 -7.542819 2 C s 35 -5.593645 2 C s
105 -5.471544 4 C s 58 -4.605139 2 C dzz
176 3.902086 10 H s 6 3.693695 1 C s
56 -3.518150 2 C dyy 53 -3.158409 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.729880D+00
MO Center= -2.5D-01, -7.5D-01, -3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.998167 3 Cl s 136 -5.381393 6 H s
119 4.598528 4 C dxx 10 4.416958 1 C s
109 4.428790 4 C s 101 3.415539 4 C s
27 -3.157814 1 C dyy 6 -3.110266 1 C s
176 2.911999 10 H s 80 -2.844606 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.761780D+00
MO Center= -1.9D-01, -4.8D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.096381 2 C s 14 4.797926 1 C s
80 -4.621567 3 Cl s 126 -4.289575 5 H s
6 3.774744 1 C s 54 3.591054 2 C dxy
64 3.262280 3 Cl s 123 -3.169189 4 C dyz
101 2.905810 4 C s 53 -2.811855 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830923D+00
MO Center= 2.7D-01, 3.8D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.541648 3 Cl s 39 -5.853145 2 C s
80 -5.288847 3 Cl s 90 -4.399587 3 Cl dxx
93 -4.399301 3 Cl dyy 95 -4.410931 3 Cl dzz
35 3.081752 2 C s 53 2.873288 2 C dxx
136 2.516628 6 H s 101 -2.486720 4 C s
Vector 117 Occ=0.000000D+00 E= 2.352932D+00
MO Center= 3.6D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.067799 4 C s 74 -1.587398 3 Cl px
14 -1.552961 1 C s 71 1.426868 3 Cl px
43 -1.371942 2 C s 75 1.281293 3 Cl py
72 -1.148559 3 Cl py 77 0.935651 3 Cl px
78 -0.817196 3 Cl py 44 -0.704143 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370398D+00
MO Center= 4.4D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.557767 2 C s 39 -2.721436 2 C s
76 1.568615 3 Cl pz 73 -1.410943 3 Cl pz
80 -1.267737 3 Cl s 74 -1.236203 3 Cl px
109 -1.195490 4 C s 14 -1.146886 1 C s
10 1.093149 1 C s 71 1.094707 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453968D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.356642 2 C s 39 2.972722 2 C s
14 -2.293607 1 C s 105 -1.875566 4 C s
10 -1.851771 1 C s 109 -1.418505 4 C s
85 1.167364 3 Cl dxy 6 0.842686 1 C s
176 -0.763163 10 H s 46 0.734328 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474878D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.132014 2 C s 105 -1.921680 4 C s
109 -1.790751 4 C s 10 1.664579 1 C s
14 1.193941 1 C s 80 -0.971109 3 Cl s
107 -0.909917 4 C py 46 0.836996 2 C pz
40 0.818116 2 C px 86 -0.805250 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484995D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.063850 3 Cl s 75 1.488056 3 Cl py
109 -1.340531 4 C s 39 1.272980 2 C s
42 1.278588 2 C pz 76 1.250255 3 Cl pz
72 -1.111709 3 Cl py 45 -1.091790 2 C py
73 -0.917282 3 Cl pz 46 -0.861170 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534778D+00
MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.692747 2 C s 40 -1.521799 2 C px
10 -1.409202 1 C s 86 1.125934 3 Cl dxz
101 1.092739 4 C s 156 1.043864 8 H s
126 -1.028119 5 H s 136 -1.021809 6 H s
43 1.012875 2 C s 92 -0.912714 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581767D+00
MO Center= 3.7D-01, 6.5D-01, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.838412 2 C s 43 -2.840938 2 C s
14 2.731873 1 C s 109 1.694274 4 C s
41 -1.210242 2 C py 46 1.169612 2 C pz
80 -0.984018 3 Cl s 105 -0.926249 4 C s
177 0.929572 10 H s 126 0.908743 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646911D+00
MO Center= -1.0D+00, -2.2D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903300 2 C s 176 2.747135 10 H s
39 -2.732477 2 C s 146 -2.628125 7 H s
109 -2.402093 4 C s 156 2.205759 8 H s
13 -1.948869 1 C pz 42 1.697793 2 C pz
166 -1.459030 9 H s 14 -1.387149 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732437D+00
MO Center= 1.3D-01, 3.9D-02, 5.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.775259 3 Cl s 43 -3.426711 2 C s
39 -2.790275 2 C s 136 -2.184824 6 H s
14 2.010513 1 C s 166 1.611379 9 H s
94 1.325016 3 Cl dyz 42 -1.309258 2 C pz
90 -1.162481 3 Cl dxx 88 -1.066019 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746818D+00
MO Center= -8.8D-02, -3.9D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.100357 3 Cl s 109 4.406019 4 C s
43 -3.202391 2 C s 136 2.542657 6 H s
166 -2.494814 9 H s 39 -2.176130 2 C s
41 -1.567548 2 C py 63 -1.553332 3 Cl s
126 1.470064 5 H s 45 1.452962 2 C py
Vector 127 Occ=0.000000D+00 E= 2.774613D+00
MO Center= 1.7D-01, -1.4D+00, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.598048 5 H s 14 1.655421 1 C s
109 1.531743 4 C s 128 -1.447386 5 H s
108 -1.382631 4 C pz 166 1.260701 9 H s
125 -1.217081 5 H s 43 -1.096366 2 C s
101 -1.101406 4 C s 44 1.095019 2 C px
Vector 128 Occ=0.000000D+00 E= 2.844079D+00
MO Center= -2.7D-01, -6.5D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.332652 7 H s 10 2.229848 1 C s
136 1.972747 6 H s 14 -1.925680 1 C s
101 -1.320122 4 C s 12 1.305617 1 C py
39 -1.211180 2 C s 43 1.215733 2 C s
176 -0.960548 10 H s 119 -0.900619 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.863585D+00
MO Center= 3.2D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.453224 2 C s 136 2.425558 6 H s
176 2.296457 10 H s 126 -1.979638 5 H s
106 -1.869883 4 C px 146 -1.710364 7 H s
110 1.521379 4 C px 12 1.471794 1 C py
166 1.437940 9 H s 138 -1.230905 6 H s
Vector 130 Occ=0.000000D+00 E= 2.929025D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.525424 10 H s 42 2.066935 2 C pz
156 -1.676594 8 H s 41 -1.643466 2 C py
136 -1.621583 6 H s 35 -1.475508 2 C s
178 -1.461181 10 H s 46 -1.403827 2 C pz
106 1.374978 4 C px 184 1.296908 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972345D+00
MO Center= -6.3D-01, -7.9D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654305 1 C s 43 -5.451536 2 C s
166 3.051558 9 H s 156 2.760550 8 H s
136 2.226739 6 H s 10 -2.160102 1 C s
101 -2.069795 4 C s 6 -1.838479 1 C s
109 1.759920 4 C s 126 1.754629 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036541D+00
MO Center= -4.2D-01, -7.2D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.594617 8 H s 10 2.426329 1 C s
126 2.052927 5 H s 105 -1.481720 4 C s
106 1.111661 4 C px 166 -1.110697 9 H s
123 0.982248 4 C dyz 36 0.876347 2 C px
43 0.876812 2 C s 164 0.859663 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139168D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.502454 7 H s 136 1.896977 6 H s
105 -1.694970 4 C s 109 1.409769 4 C s
43 -1.390599 2 C s 12 -1.281105 1 C py
10 -1.029761 1 C s 120 0.794522 4 C dxy
126 0.787514 5 H s 25 0.724594 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.202342D+00
MO Center= -8.9D-01, -6.1D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.347450 2 C s 166 -2.106079 9 H s
176 1.559637 10 H s 42 1.276008 2 C pz
28 1.241064 1 C dyz 13 -1.145521 1 C pz
156 1.094609 8 H s 40 -0.972094 2 C px
80 -0.965116 3 Cl s 26 0.869229 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238393D+00
MO Center= -9.2D-01, -5.2D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.289194 2 C s 109 -1.860311 4 C s
39 -1.759587 2 C s 156 1.679692 8 H s
14 -1.510683 1 C s 146 -1.368821 7 H s
26 1.098653 1 C dxz 176 -0.966494 10 H s
40 0.908684 2 C px 58 0.816886 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.271573D+00
MO Center= 1.4D-01, -1.3D+00, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.082110 5 H s 105 1.920105 4 C s
43 -1.604057 2 C s 10 1.541372 1 C s
166 -1.309639 9 H s 121 -1.274891 4 C dxz
156 -1.050573 8 H s 115 1.022497 4 C dxz
123 -0.937777 4 C dyz 146 -0.938410 7 H s
Vector 137 Occ=0.000000D+00 E= 3.288597D+00
MO Center= 2.1D-01, -1.3D+00, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.305456 1 C s 39 -1.663381 2 C s
120 -1.664032 4 C dxy 109 1.619197 4 C s
40 1.563552 2 C px 166 -1.078350 9 H s
114 1.021059 4 C dxy 123 0.927687 4 C dyz
127 -0.853548 5 H s 53 0.838739 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.349899D+00
MO Center= 2.2D-01, -9.5D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.230808 2 C s 109 -1.807624 4 C s
42 -1.641354 2 C pz 35 1.599921 2 C s
39 -1.514140 2 C s 64 1.474347 3 Cl s
80 -1.453289 3 Cl s 41 -1.434758 2 C py
156 1.422055 8 H s 10 -1.312954 1 C s
Vector 139 Occ=0.000000D+00 E= 3.400372D+00
MO Center= -8.9D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.998428 4 C s 10 -3.243987 1 C s
41 1.427672 2 C py 6 1.333089 1 C s
109 -1.287781 4 C s 137 1.270028 6 H s
120 -1.216197 4 C dxy 29 1.175452 1 C dzz
107 1.100148 4 C py 106 -1.082637 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419187D+00
MO Center= -6.8D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.230597 1 C s 39 -3.157726 2 C s
43 -3.055139 2 C s 11 2.446082 1 C px
126 -2.137342 5 H s 40 2.054235 2 C px
109 2.008588 4 C s 6 -1.722409 1 C s
101 1.555538 4 C s 146 1.554164 7 H s
Vector 141 Occ=0.000000D+00 E= 3.446419D+00
MO Center= -6.8D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.891950 2 C s 6 -1.657767 1 C s
156 1.650362 8 H s 35 1.558296 2 C s
146 1.450115 7 H s 109 -1.408151 4 C s
53 1.349723 2 C dxx 57 -1.222603 2 C dyz
27 -1.188142 1 C dyy 64 1.113021 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.508404D+00
MO Center= -7.3D-01, -5.4D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.905785 2 C s 109 -2.302821 4 C s
136 -1.998918 6 H s 41 1.962825 2 C py
42 -1.941286 2 C pz 101 1.855230 4 C s
176 -1.628587 10 H s 119 1.330057 4 C dxx
126 -1.316266 5 H s 40 -1.110056 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524416D+00
MO Center= -3.7D-01, -5.2D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.754465 2 C s 10 -2.954506 1 C s
40 -2.561217 2 C px 11 -2.041202 1 C px
105 -2.003175 4 C s 43 -1.844134 2 C s
101 1.558388 4 C s 14 1.426190 1 C s
24 -1.268673 1 C dxx 126 -1.270886 5 H s
Vector 144 Occ=0.000000D+00 E= 3.535731D+00
MO Center= -9.9D-01, -3.5D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.739716 1 C s 42 1.678613 2 C pz
176 1.563772 10 H s 57 1.443998 2 C dyz
12 -1.319611 1 C py 25 -1.272976 1 C dxy
13 -1.258231 1 C pz 11 1.228586 1 C px
41 1.215513 2 C py 28 1.204262 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.560683D+00
MO Center= -7.6D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.529045 4 C s 109 -2.006453 4 C s
40 -1.702219 2 C px 156 -1.677439 8 H s
57 -1.603381 2 C dyz 41 1.536815 2 C py
107 1.501524 4 C py 9 1.488376 1 C pz
39 -1.467829 2 C s 176 -1.444002 10 H s
Vector 146 Occ=0.000000D+00 E= 3.588286D+00
MO Center= -3.0D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.919662 2 C s 109 2.652733 4 C s
105 -2.414398 4 C s 43 -1.869171 2 C s
41 -1.786085 2 C py 42 1.643119 2 C pz
106 1.507067 4 C px 102 1.293757 4 C px
45 1.284150 2 C py 176 1.269809 10 H s
Vector 147 Occ=0.000000D+00 E= 3.633680D+00
MO Center= -6.6D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.109572 4 C s 39 2.929587 2 C s
54 -2.482693 2 C dxy 43 2.339213 2 C s
55 2.167063 2 C dxz 107 -2.156398 4 C py
25 -1.474336 1 C dxy 103 -1.330732 4 C py
80 -1.305855 3 Cl s 14 -1.159051 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660402D+00
MO Center= -4.3D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.307911 2 C s 176 -3.549420 10 H s
6 3.134682 1 C s 156 -2.771272 8 H s
166 -2.401294 9 H s 14 -2.301444 1 C s
35 2.196631 2 C s 29 2.048168 1 C dzz
40 1.925706 2 C px 55 -1.819647 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688054D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.194250 8 H s 9 2.959847 1 C pz
166 2.591001 9 H s 13 2.383631 1 C pz
28 -2.164892 1 C dyz 43 2.093577 2 C s
176 1.945612 10 H s 57 1.899699 2 C dyz
146 1.705017 7 H s 27 -1.673262 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.711986D+00
MO Center= -6.7D-01, -4.7D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.425669 2 C s 126 -2.840871 5 H s
146 2.773782 7 H s 8 -2.450648 1 C py
166 -2.323389 9 H s 109 -2.057431 4 C s
101 1.721217 4 C s 12 -1.653707 1 C py
25 1.620769 1 C dxy 28 1.433871 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.723059D+00
MO Center= -3.9D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.466381 2 C s 14 -3.223563 1 C s
109 -3.046162 4 C s 136 -2.690776 6 H s
101 2.666362 4 C s 119 2.357157 4 C dxx
176 -2.159836 10 H s 58 1.907292 2 C dzz
39 -1.677687 2 C s 146 -1.673864 7 H s
Vector 152 Occ=0.000000D+00 E= 3.808746D+00
MO Center= -1.4D+00, -5.7D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.544294 7 H s 120 -1.374842 4 C dxy
54 -1.302460 2 C dxy 136 -1.267377 6 H s
102 1.136417 4 C px 126 0.947447 5 H s
119 0.921038 4 C dxx 123 0.901891 4 C dyz
8 -0.844538 1 C py 27 -0.771848 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.835092D+00
MO Center= -4.9D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.532952 6 H s 102 2.382302 4 C px
120 -2.115417 4 C dxy 146 2.004081 7 H s
123 1.754061 4 C dyz 126 1.659376 5 H s
119 1.537587 4 C dxx 39 -1.476475 2 C s
109 -1.455536 4 C s 54 -1.273621 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.931772D+00
MO Center= -4.2D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.942465 2 C s 25 -0.785952 1 C dxy
176 -0.772125 10 H s 109 -0.727562 4 C s
14 -0.721863 1 C s 129 0.579545 5 H px
39 0.573585 2 C s 136 0.564438 6 H s
8 0.555024 1 C py 102 -0.528182 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963778D+00
MO Center= 3.6D-01, -1.5D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.698185 1 C s 43 -2.626992 2 C s
15 0.864608 1 C px 105 0.811409 4 C s
44 0.768350 2 C px 11 -0.656849 1 C px
136 -0.650749 6 H s 57 0.638979 2 C dyz
140 0.632005 6 H py 143 -0.589836 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974076D+00
MO Center= 8.6D-01, -1.8D+00, -8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.931334 2 C s 39 1.766896 2 C s
10 -0.972561 1 C s 141 0.918453 6 H pz
80 -0.902533 3 Cl s 109 -0.854060 4 C s
64 -0.807838 3 Cl s 144 -0.811667 6 H pz
108 0.728015 4 C pz 127 -0.614361 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983767D+00
MO Center= -5.9D-01, -1.0D+00, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.120073 2 C s 109 -1.702404 4 C s
14 1.523151 1 C s 46 1.438456 2 C pz
80 -1.415066 3 Cl s 11 -1.303132 1 C px
136 -1.234280 6 H s 110 1.124322 4 C px
39 -1.080549 2 C s 176 0.996646 10 H s
Vector 158 Occ=0.000000D+00 E= 4.041411D+00
MO Center= -1.0D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.251286 6 H s 42 1.232307 2 C pz
39 1.162825 2 C s 176 1.058352 10 H s
105 -0.884406 4 C s 119 -0.873686 4 C dxx
177 0.825164 10 H s 35 -0.805179 2 C s
64 -0.779703 3 Cl s 146 -0.740571 7 H s
Vector 159 Occ=0.000000D+00 E= 4.057233D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.434046 1 C s 43 -1.907183 2 C s
11 -1.267536 1 C px 39 -1.259750 2 C s
105 1.160146 4 C s 44 1.007540 2 C px
147 -0.910889 7 H s 126 -0.869915 5 H s
64 0.847459 3 Cl s 6 0.842789 1 C s
Vector 160 Occ=0.000000D+00 E= 4.094067D+00
MO Center= -2.4D-01, -3.4D-01, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.367090 2 C s 43 -1.983046 2 C s
105 -1.762599 4 C s 14 1.374754 1 C s
41 -1.372248 2 C py 40 -1.066436 2 C px
64 0.919770 3 Cl s 35 -0.842453 2 C s
10 -0.723982 1 C s 53 -0.711861 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.106113D+00
MO Center= -2.9D-01, -7.9D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.789521 2 C s 105 -1.336455 4 C s
107 -1.190774 4 C py 101 1.090162 4 C s
119 0.897343 4 C dxx 13 0.886841 1 C pz
136 -0.755958 6 H s 157 -0.731205 8 H s
14 0.653002 1 C s 166 0.616269 9 H s
Vector 162 Occ=0.000000D+00 E= 4.135697D+00
MO Center= -2.9D-01, -7.2D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.062231 4 C s 41 1.455394 2 C py
42 -1.145473 2 C pz 10 -0.940953 1 C s
182 0.935567 10 H px 179 -0.893369 10 H px
39 -0.873033 2 C s 107 0.876732 4 C py
40 -0.872331 2 C px 46 -0.775117 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145314D+00
MO Center= -1.4D+00, -2.1D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.986381 1 C s 13 0.965339 1 C pz
28 0.861031 1 C dyz 40 0.854903 2 C px
12 0.835880 1 C py 39 -0.821718 2 C s
41 -0.785864 2 C py 160 0.736839 8 H py
163 -0.735781 8 H py 151 0.705930 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.182710D+00
MO Center= -8.5D-01, -1.1D+00, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.071321 2 C s 105 -1.729587 4 C s
107 -1.315626 4 C py 10 -1.259052 1 C s
12 1.223632 1 C py 106 1.001515 4 C px
41 -0.933023 2 C py 136 -0.909263 6 H s
43 0.824504 2 C s 119 0.826560 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.261350D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.035487 2 C s 105 -3.098859 4 C s
136 1.949330 6 H s 126 1.905305 5 H s
43 1.751727 2 C s 121 1.736857 4 C dxz
103 1.492725 4 C py 10 -1.337826 1 C s
11 -1.177817 1 C px 37 1.109873 2 C py
Vector 166 Occ=0.000000D+00 E= 4.296977D+00
MO Center= -1.5D+00, -4.9D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.259101 2 C s 10 2.239605 1 C s
64 -1.948698 3 Cl s 14 1.823692 1 C s
109 -1.699195 4 C s 136 1.399514 6 H s
40 -1.200405 2 C px 119 -1.187307 4 C dxx
156 -1.175766 8 H s 7 -1.077771 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533922D+00
MO Center= -3.2D-01, -8.4D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.415850 2 C s 80 -3.120822 3 Cl s
14 2.273382 1 C s 109 -1.590571 4 C s
64 1.352956 3 Cl s 177 -1.300106 10 H s
46 1.011168 2 C pz 6 0.969279 1 C s
157 -0.926957 8 H s 126 -0.837294 5 H s
Vector 168 Occ=0.000000D+00 E= 4.606398D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.250422 3 Cl s 63 6.868706 3 Cl s
90 -4.359816 3 Cl dxx 93 -4.316910 3 Cl dyy
95 -4.291409 3 Cl dzz 62 -3.715898 3 Cl s
109 3.439616 4 C s 84 -3.228847 3 Cl dxx
87 -3.231112 3 Cl dyy 89 -3.240310 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804614D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.550902 2 C px 43 -1.421353 2 C s
7 1.339436 1 C px 103 -1.208851 4 C py
40 1.145878 2 C px 64 -1.067070 3 Cl s
80 0.967407 3 Cl s 37 -0.945481 2 C py
24 0.897638 1 C dxx 6 0.891552 1 C s
Vector 170 Occ=0.000000D+00 E= 4.917023D+00
MO Center= 4.6D-01, -1.7D+00, -4.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.385918 2 C s 110 1.023082 4 C px
127 1.017208 5 H s 137 -0.978056 6 H s
102 -0.969119 4 C px 14 -0.932405 1 C s
114 0.907383 4 C dxy 109 -0.829497 4 C s
104 0.812151 4 C pz 103 -0.723918 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961808D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.606036 2 C s 14 -1.785400 1 C s
177 -1.187650 10 H s 37 -1.028987 2 C py
56 0.991917 2 C dyy 38 0.899035 2 C pz
109 -0.898818 4 C s 101 -0.893460 4 C s
103 -0.882040 4 C py 178 -0.881254 10 H s
Vector 172 Occ=0.000000D+00 E= 5.029637D+00
MO Center= -1.7D+00, -6.5D-01, -5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.445874 1 C pz 166 1.258991 9 H s
22 -1.150700 1 C dyz 55 1.019994 2 C dxz
126 -0.933523 5 H s 64 -0.924871 3 Cl s
176 0.922303 10 H s 43 -0.866279 2 C s
156 -0.850716 8 H s 20 -0.843581 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047015D+00
MO Center= -1.6D+00, -3.8D-03, -5.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664653 2 C s 109 -2.486815 4 C s
8 1.446601 1 C py 146 -1.274167 7 H s
54 1.081746 2 C dxy 39 -0.992771 2 C s
150 0.919546 7 H py 19 -0.865546 1 C dxy
14 -0.784543 1 C s 9 -0.669858 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662575D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354201 4 C s 105 5.085630 4 C s
39 4.563756 2 C s 43 -3.380345 2 C s
113 -2.888485 4 C dxx 116 -2.891986 4 C dyy
118 -2.884534 4 C dzz 35 2.520871 2 C s
119 -2.110414 4 C dxx 124 -2.077145 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.786056D+00
MO Center= -6.7D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.788918 2 C s 6 4.770976 1 C s
10 4.029642 1 C s 35 3.960570 2 C s
105 -3.534535 4 C s 43 -3.155166 2 C s
47 -2.240611 2 C dxx 18 -2.210628 1 C dxx
52 -2.198298 2 C dzz 21 -2.174762 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.822424D+00
MO Center= -8.1D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.654105 1 C s 39 -6.207884 2 C s
6 4.512951 1 C s 35 -3.265168 2 C s
105 3.124392 4 C s 21 -2.391372 1 C dyy
23 -2.390783 1 C dzz 18 -2.319457 1 C dxx
29 -2.126135 1 C dzz 27 -2.109150 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441445D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024023 3 Cl s 63 4.807626 3 Cl s
61 -3.154023 3 Cl s 84 -2.580594 3 Cl dxx
87 -2.582947 3 Cl dyy 89 -2.582830 3 Cl dzz
90 -2.009670 3 Cl dxx 93 -1.996065 3 Cl dyy
95 -1.995944 3 Cl dzz 80 -1.475870 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613372D+01
MO Center= 4.8D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.448924 3 Cl pz 67 -2.427920 3 Cl pz
69 2.408737 3 Cl py 66 2.388007 3 Cl py
43 -1.779941 2 C s 73 1.745038 3 Cl pz
72 -1.714588 3 Cl py 109 1.196223 4 C s
76 -0.954934 3 Cl pz 75 0.937444 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615650D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.225608 3 Cl px 65 3.198465 3 Cl px
71 -2.299905 3 Cl px 74 1.260172 3 Cl px
70 -1.102605 3 Cl pz 67 -1.093493 3 Cl pz
73 0.788423 3 Cl pz 39 0.608347 2 C s
69 -0.590515 3 Cl py 66 -0.585702 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722491D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.484495 3 Cl py 69 2.480744 3 Cl py
67 2.246280 3 Cl pz 70 2.242741 3 Cl pz
39 2.031634 2 C s 72 -1.928610 3 Cl py
73 -1.746143 3 Cl pz 75 1.395897 3 Cl py
43 -1.377591 2 C s 76 1.271128 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457375D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.174212 4 C s 101 5.684819 4 C s
39 5.062234 2 C s 97 -4.057283 4 C s
43 -3.421966 2 C s 116 -2.458665 4 C dyy
118 -2.453628 4 C dzz 113 -2.425759 4 C dxx
96 2.307185 4 C s 14 2.280957 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496388D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.237225 1 C s 6 5.415742 1 C s
39 4.415146 2 C s 2 -4.061426 1 C s
105 -3.046499 4 C s 18 -2.485562 1 C dxx
24 -2.480472 1 C dxx 21 -2.451273 1 C dyy
23 -2.461471 1 C dzz 27 -2.384722 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535395D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.222298 2 C s 10 -5.762024 1 C s
105 -4.525132 4 C s 35 3.949319 2 C s
31 -3.821449 2 C s 43 -3.647609 2 C s
58 -2.952226 2 C dzz 56 -2.831678 2 C dyy
53 -2.815355 2 C dxx 109 2.631481 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214155D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764404 3 Cl s
59 -1.555376 3 Cl s 64 1.153356 3 Cl s
63 1.091765 3 Cl s 62 0.778533 3 Cl s
84 -0.619391 3 Cl dxx 87 -0.619922 3 Cl dyy
89 -0.619861 3 Cl dzz 90 -0.455950 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061631D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072296 2 C s 43 -0.026642 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056301D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052647 4 C s 101 0.034191 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054746D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453582 1 C s
10 0.052926 1 C s 6 0.030871 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794181D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615771 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025671 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517418D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.907466 3 Cl pz 66 0.724897 3 Cl py
65 0.428807 3 Cl px 70 0.245982 3 Cl pz
69 0.196504 3 Cl py 68 0.116235 3 Cl px
73 0.033905 3 Cl pz 72 0.027450 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512630D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934438 3 Cl px 67 -0.729472 3 Cl pz
66 0.360454 3 Cl py 68 0.253195 3 Cl px
70 -0.197654 3 Cl pz 69 0.097670 3 Cl py
71 0.033697 3 Cl px 73 -0.026334 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512340D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.937234 3 Cl py 65 -0.691406 3 Cl px
67 -0.422550 3 Cl pz 69 0.253950 3 Cl py
68 -0.187337 3 Cl px 70 -0.114487 3 Cl pz
72 0.034160 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.563973D-01
MO Center= 4.2D-02, 1.3D-01, 2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428423 3 Cl s 35 0.320930 2 C s
62 -0.250815 3 Cl s 6 0.160847 1 C s
64 0.143789 3 Cl s 61 -0.130836 3 Cl s
101 0.128968 4 C s 31 -0.110925 2 C s
80 0.095248 3 Cl s 105 0.074125 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472004D-01
MO Center= -2.4D-01, 1.6D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486613 3 Cl s 62 -0.284711 3 Cl s
6 -0.271173 1 C s 64 0.200814 3 Cl s
35 -0.173790 2 C s 61 -0.148548 3 Cl s
101 -0.124595 4 C s 2 0.095885 1 C s
80 0.086789 3 Cl s 10 -0.078777 1 C s
Vector 11 Occ=1.000000D+00 E=-7.744363D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321138 4 C s 6 0.299347 1 C s
105 -0.151712 4 C s 35 -0.122605 2 C s
10 0.119249 1 C s 97 0.117676 4 C s
63 0.109846 3 Cl s 2 -0.105859 1 C s
36 -0.098276 2 C px 96 0.077643 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626115D-01
MO Center= 8.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306305 2 C s 101 -0.234145 4 C s
63 -0.142731 3 Cl s 6 -0.130865 1 C s
105 -0.119556 4 C s 176 0.115224 10 H s
126 -0.110750 5 H s 175 0.109795 10 H s
31 -0.094318 2 C s 125 -0.093317 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567253D-01
MO Center= -5.5D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.219396 2 C s 136 0.166180 6 H s
102 0.163846 4 C px 38 -0.149458 2 C pz
98 0.119118 4 C px 135 0.116376 6 H s
9 -0.108151 1 C pz 42 -0.107218 2 C pz
146 0.101364 7 H s 176 0.099526 10 H s
Vector 14 Occ=1.000000D+00 E=-5.173078D-01
MO Center= -7.8D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192103 1 C py 166 -0.169301 9 H s
37 0.156701 2 C py 4 0.131307 1 C py
64 -0.125567 3 Cl s 165 -0.125263 9 H s
74 -0.123588 3 Cl px 76 -0.121929 3 Cl pz
12 0.119879 1 C py 9 0.108378 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.018233D-01
MO Center= -3.7D-01, -9.1D-01, -7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176552 5 H s 156 -0.150075 8 H s
103 -0.146914 4 C py 36 -0.144908 2 C px
9 -0.139204 1 C pz 125 0.125353 5 H s
7 0.123705 1 C px 75 0.118809 3 Cl py
38 -0.105758 2 C pz 155 -0.105154 8 H s
Vector 16 Occ=1.000000D+00 E=-4.487031D-01
MO Center= -2.4D-01, -6.0D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.197947 2 C px 7 0.182982 1 C px
40 -0.156729 2 C px 102 0.156771 4 C px
136 0.153112 6 H s 32 -0.127394 2 C px
146 -0.126959 7 H s 106 0.125105 4 C px
3 0.122062 1 C px 75 0.117199 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.443004D-01
MO Center= -8.0D-01, -3.3D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.163035 8 H s 43 -0.155463 2 C s
8 0.152766 1 C py 76 0.143578 3 Cl pz
9 -0.140372 1 C pz 37 -0.139671 2 C py
146 0.135498 7 H s 12 0.123697 1 C py
155 -0.120878 8 H s 176 -0.119265 10 H s
Vector 18 Occ=1.000000D+00 E=-4.249352D-01
MO Center= -4.2D-01, 1.4D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243732 3 Cl py 76 0.199334 3 Cl pz
66 -0.155717 3 Cl py 166 -0.156277 9 H s
38 -0.145822 2 C pz 42 -0.132429 2 C pz
64 0.132206 3 Cl s 9 0.130978 1 C pz
37 -0.127234 2 C py 67 -0.127532 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587423D-01
MO Center= 4.1D-01, 7.6D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.338640 3 Cl py 74 -0.305577 3 Cl px
76 -0.278473 3 Cl pz 78 0.238761 3 Cl py
77 -0.213198 3 Cl px 66 -0.207523 3 Cl py
43 0.198163 2 C s 79 -0.191138 3 Cl pz
65 0.187470 3 Cl px 67 0.171264 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555880D-01
MO Center= 3.6D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.422329 3 Cl px 77 0.294642 3 Cl px
76 -0.292793 3 Cl pz 65 -0.259321 3 Cl px
79 -0.208228 3 Cl pz 71 0.197272 3 Cl px
67 0.179335 3 Cl pz 75 0.137836 3 Cl py
73 -0.136311 3 Cl pz 176 -0.130202 10 H s
Vector 21 Occ=0.000000D+00 E=-5.714871D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.804876 2 C s 109 -0.752958 4 C s
80 -0.709118 3 Cl s 105 -0.560056 4 C s
46 0.443459 2 C pz 110 0.336859 4 C px
108 0.331913 4 C pz 39 0.319760 2 C s
112 0.224524 4 C pz 127 0.215785 5 H s
Vector 22 Occ=0.000000D+00 E=-9.921479D-04
MO Center= -7.1D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.829111 1 C s 43 -2.147613 2 C s
109 1.837315 4 C s 178 -1.336822 10 H s
168 -1.263267 9 H s 148 -1.030447 7 H s
44 0.861287 2 C px 138 -0.808718 6 H s
158 -0.809926 8 H s 46 -0.756686 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.609046D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.238118 2 C s 14 -4.286438 1 C s
178 -3.147167 10 H s 158 1.673835 8 H s
128 1.563273 5 H s 138 -0.992975 6 H s
45 0.772013 2 C py 168 0.745352 9 H s
46 -0.693094 2 C pz 110 0.573581 4 C px
Vector 24 Occ=0.000000D+00 E= 1.867258D-02
MO Center= 4.9D-02, -1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.314260 1 C s 138 2.519108 6 H s
148 -2.197233 7 H s 43 -1.909885 2 C s
128 1.394754 5 H s 109 -1.253921 4 C s
110 -1.000166 4 C px 178 -0.959552 10 H s
46 -0.811852 2 C pz 16 0.659697 1 C py
Vector 25 Occ=0.000000D+00 E= 3.298046D-02
MO Center= -1.7D+00, -9.2D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.961885 9 H s 43 2.528190 2 C s
158 -2.203354 8 H s 148 -1.989133 7 H s
80 -1.589934 3 Cl s 16 0.965505 1 C py
17 0.959191 1 C pz 109 0.823475 4 C s
45 0.560159 2 C py 46 0.551897 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.244080D-02
MO Center= -6.8D-02, -8.8D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.986123 2 C s 138 4.557412 6 H s
14 -4.226683 1 C s 109 -4.189830 4 C s
178 -3.802453 10 H s 128 -3.509707 5 H s
148 2.510533 7 H s 110 -1.943291 4 C px
111 -1.588177 4 C py 112 1.591660 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.055394D-02
MO Center= -1.2D+00, -9.0D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.931220 4 C s 43 4.822627 2 C s
128 4.432489 5 H s 158 -4.439810 8 H s
148 4.109338 7 H s 138 -3.332661 6 H s
110 3.094839 4 C px 16 -2.005096 1 C py
44 -1.229990 2 C px 46 1.142680 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.265076D-02
MO Center= 3.7D-01, 9.0D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.506049 1 C s 109 3.881956 4 C s
80 -3.770865 3 Cl s 43 -3.683471 2 C s
45 2.149886 2 C py 46 2.130759 2 C pz
82 1.578901 3 Cl py 168 -1.474073 9 H s
44 1.437851 2 C px 83 1.382703 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.371259D-02
MO Center= 2.8D-01, -4.2D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.373008 2 C s 109 -11.726330 4 C s
14 -8.508423 1 C s 46 3.767359 2 C pz
178 3.717246 10 H s 168 -3.402141 9 H s
15 -3.259753 1 C px 45 -2.614873 2 C py
111 -2.531682 4 C py 44 -2.506697 2 C px
Vector 30 Occ=0.000000D+00 E= 8.278731D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.055822 3 Cl s 45 3.720663 2 C py
158 -2.706307 8 H s 109 2.054083 4 C s
128 1.790159 5 H s 111 1.697217 4 C py
16 -1.461088 1 C py 46 1.463434 2 C pz
81 1.024688 3 Cl px 15 -0.991090 1 C px
Vector 31 Occ=0.000000D+00 E= 8.946837D-02
MO Center= -2.3D-01, -5.2D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.042074 2 C s 14 -12.796109 1 C s
109 -11.014027 4 C s 44 -4.221412 2 C px
15 -4.050940 1 C px 45 -3.408525 2 C py
178 3.294347 10 H s 46 3.220623 2 C pz
110 3.145636 4 C px 80 -2.989922 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084516D-01
MO Center= -3.8D-01, 6.9D-02, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.880827 2 C s 109 -9.781194 4 C s
45 -5.194102 2 C py 168 3.504062 9 H s
158 -3.055471 8 H s 17 2.977009 1 C pz
111 -2.506652 4 C py 138 -2.422416 6 H s
44 2.303761 2 C px 14 -2.055276 1 C s
Vector 33 Occ=0.000000D+00 E= 1.100055D-01
MO Center= 3.0D-01, -5.6D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.925696 2 C s 128 -4.514937 5 H s
109 3.513556 4 C s 111 -2.778939 4 C py
14 -2.508589 1 C s 44 -1.753525 2 C px
112 1.659011 4 C pz 158 1.580850 8 H s
148 -1.555227 7 H s 127 -1.042556 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147786D-01
MO Center= -6.0D-01, -8.5D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.845026 4 C s 43 -7.566279 2 C s
14 -7.510688 1 C s 44 -7.061349 2 C px
46 -5.014796 2 C pz 15 -4.727754 1 C px
80 4.238550 3 Cl s 111 4.073254 4 C py
45 3.636839 2 C py 168 -2.810448 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279475D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.878044 4 C s 14 -10.080562 1 C s
45 6.313866 2 C py 158 -3.278020 8 H s
44 -3.260365 2 C px 46 -3.263450 2 C pz
15 -3.108275 1 C px 16 -2.985653 1 C py
111 2.737113 4 C py 17 2.369588 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307299D-01
MO Center= 3.2D-01, -1.5D-02, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.166757 1 C s 44 11.962969 2 C px
43 -10.144879 2 C s 111 -5.818398 4 C py
128 -5.784106 5 H s 15 5.461167 1 C px
109 -5.476884 4 C s 112 2.975164 4 C pz
110 -2.709070 4 C px 16 1.492096 1 C py
Vector 37 Occ=0.000000D+00 E= 1.361384D-01
MO Center= -3.3D-01, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.332456 2 C s 80 -9.516048 3 Cl s
14 -5.902002 1 C s 109 -5.424977 4 C s
46 5.264807 2 C pz 15 -4.314005 1 C px
17 -3.205755 1 C pz 148 -3.037488 7 H s
178 -2.691663 10 H s 45 2.612004 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386129D-01
MO Center= -6.4D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.645759 1 C s 43 -10.881404 2 C s
44 5.553289 2 C px 109 -3.916494 4 C s
46 -3.711481 2 C pz 80 3.635105 3 Cl s
45 -3.326128 2 C py 168 -2.840607 9 H s
15 2.790534 1 C px 112 2.681391 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481476D-01
MO Center= 5.4D-02, -7.4D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.053553 2 C s 110 5.677737 4 C px
138 -5.439479 6 H s 109 -5.087898 4 C s
178 -4.851104 10 H s 148 3.684863 7 H s
15 3.404967 1 C px 158 2.831271 8 H s
16 -2.441606 1 C py 44 2.416446 2 C px
Vector 40 Occ=0.000000D+00 E= 1.507302D-01
MO Center= 2.3D-01, -9.2D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.171967 2 C pz 178 5.500492 10 H s
138 -5.024109 6 H s 17 -3.853407 1 C pz
109 3.350110 4 C s 80 -3.274134 3 Cl s
158 3.187023 8 H s 110 3.049619 4 C px
168 -2.761249 9 H s 105 -2.642865 4 C s
Vector 41 Occ=0.000000D+00 E= 1.595367D-01
MO Center= -4.7D-01, -6.1D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.404622 4 C s 43 -15.070109 2 C s
14 -8.021695 1 C s 148 -6.124969 7 H s
111 5.240467 4 C py 16 4.676158 1 C py
44 -3.722815 2 C px 110 -3.594650 4 C px
158 3.422162 8 H s 45 3.069152 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660637D-01
MO Center= -8.7D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.104035 2 C s 14 -17.842853 1 C s
109 -9.534797 4 C s 138 9.388476 6 H s
128 -8.341605 5 H s 110 -7.786077 4 C px
112 6.012953 4 C pz 178 -6.040938 10 H s
46 -3.983266 2 C pz 44 3.623542 2 C px
Vector 43 Occ=0.000000D+00 E= 1.837412D-01
MO Center= -7.8D-01, -6.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.708309 2 C s 109 -27.318864 4 C s
14 -24.557907 1 C s 44 -8.398945 2 C px
46 7.626968 2 C pz 110 7.593645 4 C px
80 -6.250210 3 Cl s 45 -6.085294 2 C py
15 -4.708889 1 C px 111 -4.636059 4 C py
Vector 44 Occ=0.000000D+00 E= 1.872052D-01
MO Center= -9.8D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.494788 4 C s 80 -7.649661 3 Cl s
168 7.245830 9 H s 14 -6.803972 1 C s
43 4.719006 2 C s 16 4.330400 1 C py
148 -4.048318 7 H s 105 -3.541285 4 C s
45 3.486488 2 C py 17 3.038994 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.180517D-01
MO Center= -9.5D-01, -3.0D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.956776 4 C s 45 5.572785 2 C py
43 -5.246797 2 C s 178 -4.465866 10 H s
46 -3.842580 2 C pz 111 2.864981 4 C py
147 -2.570469 7 H s 158 -2.317296 8 H s
177 -2.230572 10 H s 157 2.023131 8 H s
Vector 46 Occ=0.000000D+00 E= 2.320072D-01
MO Center= -7.4D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.986550 1 C s 43 -14.619736 2 C s
44 7.737179 2 C px 15 4.143351 1 C px
127 -3.389428 5 H s 110 -2.633527 4 C px
105 2.582432 4 C s 112 1.977599 4 C pz
167 -1.920409 9 H s 128 -1.621071 5 H s
Vector 47 Occ=0.000000D+00 E= 2.400952D-01
MO Center= -6.2D-01, 1.1D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.586891 4 C s 80 -14.194045 3 Cl s
43 -9.589434 2 C s 45 8.843444 2 C py
110 -4.212100 4 C px 111 4.019554 4 C py
14 3.774267 1 C s 64 3.160857 3 Cl s
16 3.112490 1 C py 83 3.078676 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.499225D-01
MO Center= 1.2D-01, -3.8D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.996893 2 C s 80 -18.985238 3 Cl s
14 -10.212266 1 C s 46 7.969863 2 C pz
109 -5.775919 4 C s 82 4.142857 3 Cl py
110 4.019660 4 C px 137 -3.635812 6 H s
83 3.393825 3 Cl pz 138 -3.288014 6 H s
Vector 49 Occ=0.000000D+00 E= 2.888966D-01
MO Center= 3.4D-01, -7.0D-01, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.156442 2 C s 109 -12.875951 4 C s
14 -11.985663 1 C s 44 5.138095 2 C px
177 -5.135519 10 H s 110 -4.654462 4 C px
178 -4.590195 10 H s 111 -4.226843 4 C py
112 4.108919 4 C pz 138 3.805949 6 H s
Vector 50 Occ=0.000000D+00 E= 3.010575D-01
MO Center= -8.0D-01, -4.9D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.874044 1 C s 43 -11.359514 2 C s
10 9.088312 1 C s 39 -8.114461 2 C s
109 5.540805 4 C s 147 -4.080321 7 H s
148 -3.985469 7 H s 105 3.350716 4 C s
127 -3.152944 5 H s 157 -3.124243 8 H s
Vector 51 Occ=0.000000D+00 E= 3.112182D-01
MO Center= 3.4D-02, -7.1D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.133826 1 C s 109 -9.083629 4 C s
110 6.298248 4 C px 46 5.994761 2 C pz
39 -5.593087 2 C s 105 4.817685 4 C s
15 4.498899 1 C px 138 -4.513400 6 H s
45 -4.163487 2 C py 178 3.630320 10 H s
Vector 52 Occ=0.000000D+00 E= 3.370849D-01
MO Center= -7.2D-01, -4.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.060662 2 C s 109 -24.346334 4 C s
80 -18.924946 3 Cl s 46 8.094474 2 C pz
157 -5.777916 8 H s 14 5.427806 1 C s
177 -5.423436 10 H s 111 -5.087368 4 C py
110 4.723225 4 C px 167 -3.769910 9 H s
Vector 53 Occ=0.000000D+00 E= 4.158639D-01
MO Center= -6.2D-01, -3.9D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.926787 1 C s 105 -6.799629 4 C s
14 4.629902 1 C s 6 -2.462001 1 C s
167 -2.467618 9 H s 44 2.395642 2 C px
101 2.344971 4 C s 43 -2.007279 2 C s
39 1.985947 2 C s 157 -1.852408 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238514D-01
MO Center= 2.1D-01, 2.3D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.621400 2 C s 105 -6.525233 4 C s
109 -6.165559 4 C s 14 -5.550124 1 C s
80 -4.151764 3 Cl s 10 -3.795372 1 C s
45 -2.560054 2 C py 39 -2.490559 2 C s
101 2.437920 4 C s 46 2.345235 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.421915D-01
MO Center= -5.7D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.336039 2 C s 109 -6.551128 4 C s
46 5.394139 2 C pz 105 -4.189989 4 C s
10 -3.986647 1 C s 110 3.811617 4 C px
178 3.732514 10 H s 80 -3.525696 3 Cl s
44 -3.488873 2 C px 39 3.381930 2 C s
Vector 56 Occ=0.000000D+00 E= 4.515052D-01
MO Center= -2.9D-01, -7.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.702814 2 C s 10 4.787279 1 C s
128 4.387326 5 H s 110 3.843111 4 C px
80 -3.705582 3 Cl s 138 -3.346510 6 H s
147 -2.912452 7 H s 112 -2.664729 4 C pz
39 -2.350719 2 C s 127 2.210634 5 H s
Vector 57 Occ=0.000000D+00 E= 4.622683D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.279116 4 C s 43 -7.024018 2 C s
105 -5.880466 4 C s 39 4.870248 2 C s
45 3.429584 2 C py 64 -3.096743 3 Cl s
80 -2.724693 3 Cl s 111 2.224202 4 C py
101 2.150799 4 C s 148 -2.145464 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801298D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.496246 4 C s 39 -5.357587 2 C s
10 4.861619 1 C s 109 -3.152980 4 C s
43 -2.814699 2 C s 64 2.502972 3 Cl s
46 2.361297 2 C pz 17 -2.224541 1 C pz
128 2.016529 5 H s 101 -1.942667 4 C s
Vector 59 Occ=0.000000D+00 E= 4.937018D-01
MO Center= 2.9D-02, 2.1D-01, -5.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.371458 4 C s 10 6.728869 1 C s
43 -5.179529 2 C s 14 -3.681907 1 C s
80 3.301667 3 Cl s 39 -2.917340 2 C s
44 -2.247328 2 C px 6 -1.898515 1 C s
45 1.745569 2 C py 46 -1.706144 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.990875D-01
MO Center= 3.3D-01, 8.0D-01, 5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.990552 2 C s 10 -3.187870 1 C s
14 2.909472 1 C s 44 2.004714 2 C px
105 -1.959506 4 C s 77 -1.873312 3 Cl px
138 -1.839366 6 H s 15 1.579286 1 C px
43 -1.504998 2 C s 110 1.237176 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093671D-01
MO Center= -2.2D-01, 6.2D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.424420 2 C s 14 -12.093235 1 C s
10 9.221566 1 C s 39 -8.995353 2 C s
46 6.870285 2 C pz 109 -5.754315 4 C s
80 -5.714955 3 Cl s 44 -4.838822 2 C px
178 3.600594 10 H s 15 -2.785128 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261394D-01
MO Center= -9.1D-02, -6.7D-02, 4.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.995156 2 C s 14 -11.365364 1 C s
80 -4.972497 3 Cl s 105 -2.666246 4 C s
64 2.384558 3 Cl s 178 -2.370079 10 H s
168 2.308011 9 H s 44 -2.284761 2 C px
177 -2.265647 10 H s 46 -2.144247 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.350667D-01
MO Center= 2.7D-01, -4.8D-01, -3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.219167 2 C s 39 9.612053 2 C s
109 4.512590 4 C s 35 -2.601705 2 C s
111 2.391241 4 C py 45 2.043693 2 C py
107 -1.912875 4 C py 46 -1.706638 2 C pz
44 -1.625251 2 C px 58 -1.342072 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.475783D-01
MO Center= 1.3D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.697133 4 C s 109 -6.366380 4 C s
39 -3.801207 2 C s 43 3.750084 2 C s
64 -2.437970 3 Cl s 101 -2.362950 4 C s
45 -2.195975 2 C py 138 2.092978 6 H s
80 1.437028 3 Cl s 122 -1.437132 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543675D-01
MO Center= -3.4D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.559318 2 C s 10 -7.206117 1 C s
43 5.100901 2 C s 177 -3.211063 10 H s
80 -2.868928 3 Cl s 14 2.625868 1 C s
35 -2.625263 2 C s 109 -2.397171 4 C s
6 2.119326 1 C s 158 -2.084288 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709220D-01
MO Center= -3.8D-01, -7.7D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.617779 2 C s 43 -8.697333 2 C s
105 -6.531889 4 C s 80 4.778211 3 Cl s
109 3.495955 4 C s 110 -3.218772 4 C px
46 -2.884406 2 C pz 35 -2.680451 2 C s
10 -2.526586 1 C s 177 -2.369558 10 H s
Vector 67 Occ=0.000000D+00 E= 5.765670D-01
MO Center= -8.8D-01, -7.7D-01, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.676873 1 C s 10 7.554045 1 C s
105 3.860376 4 C s 167 -3.758739 9 H s
43 -3.563232 2 C s 80 -3.579754 3 Cl s
6 -2.523411 1 C s 13 -2.415909 1 C pz
127 -2.405521 5 H s 44 2.318522 2 C px
Vector 68 Occ=0.000000D+00 E= 5.912895D-01
MO Center= -1.2D+00, -1.1D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.269349 1 C s 147 -3.482866 7 H s
44 2.530349 2 C px 11 -2.481856 1 C px
12 2.192056 1 C py 128 -2.072575 5 H s
6 -2.027679 1 C s 137 1.984804 6 H s
148 1.925072 7 H s 110 -1.896558 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042345D-01
MO Center= 1.0D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.187737 2 C s 14 -5.304458 1 C s
80 -4.537928 3 Cl s 105 -3.936267 4 C s
177 -2.509596 10 H s 39 2.437293 2 C s
41 1.941424 2 C py 148 -1.756936 7 H s
109 -1.602515 4 C s 128 -1.495604 5 H s
Vector 70 Occ=0.000000D+00 E= 6.134494D-01
MO Center= -1.2D+00, -5.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.083517 2 C s 80 -4.318156 3 Cl s
105 -3.520314 4 C s 11 -3.454629 1 C px
157 -3.075209 8 H s 14 2.681176 1 C s
35 -2.664501 2 C s 158 2.364733 8 H s
15 2.336446 1 C px 13 2.233805 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.193351D-01
MO Center= 4.4D-02, -3.2D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.690540 1 C s 80 -3.937056 3 Cl s
105 3.613321 4 C s 44 3.438166 2 C px
39 3.387777 2 C s 137 -2.201670 6 H s
40 -1.947844 2 C px 10 -1.888732 1 C s
41 1.879775 2 C py 177 -1.537091 10 H s
Vector 72 Occ=0.000000D+00 E= 6.218757D-01
MO Center= -3.9D-01, -2.6D-01, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.044334 2 C s 109 -10.547977 4 C s
14 -4.618980 1 C s 64 -4.547989 3 Cl s
10 -4.045400 1 C s 39 3.786394 2 C s
110 3.101694 4 C px 45 -2.378219 2 C py
167 -2.363035 9 H s 147 2.217640 7 H s
Vector 73 Occ=0.000000D+00 E= 6.409088D-01
MO Center= 1.8D-01, -6.9D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.984251 2 C s 14 -16.219386 1 C s
39 10.147735 2 C s 109 -8.550843 4 C s
10 -6.655119 1 C s 177 -5.287341 10 H s
64 -4.920821 3 Cl s 105 -3.473072 4 C s
15 -3.153381 1 C px 178 -2.536170 10 H s
Vector 74 Occ=0.000000D+00 E= 6.668141D-01
MO Center= -3.7D-01, -3.0D-01, 7.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.238465 2 C s 109 -14.751897 4 C s
10 8.823556 1 C s 64 -7.539463 3 Cl s
157 -4.925977 8 H s 110 3.822244 4 C px
45 -3.158949 2 C py 46 3.171073 2 C pz
167 -3.036598 9 H s 63 2.734071 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.780535D-01
MO Center= 2.0D-01, -1.1D+00, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.587385 1 C s 43 -5.717758 2 C s
80 4.150260 3 Cl s 137 3.843814 6 H s
44 3.500855 2 C px 64 -3.448736 3 Cl s
46 -3.343072 2 C pz 39 3.298041 2 C s
127 -3.150242 5 H s 110 -3.011114 4 C px
Vector 76 Occ=0.000000D+00 E= 6.949078D-01
MO Center= 1.7D-01, -7.1D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.887900 2 C s 105 -10.485235 4 C s
109 8.999175 4 C s 80 -8.155315 3 Cl s
10 5.226800 1 C s 107 -5.235570 4 C py
41 -4.482632 2 C py 45 4.362203 2 C py
40 3.470373 2 C px 43 2.881587 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321739D-01
MO Center= -3.3D-01, -5.8D-02, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.324100 2 C s 80 -11.394383 3 Cl s
109 -10.489538 4 C s 39 -7.185048 2 C s
14 5.277161 1 C s 46 4.832383 2 C pz
64 4.666621 3 Cl s 157 -3.498246 8 H s
105 3.025814 4 C s 35 3.003166 2 C s
Vector 78 Occ=0.000000D+00 E= 7.409736D-01
MO Center= -4.8D-01, -5.9D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.058441 2 C s 39 -16.085523 2 C s
14 -10.792859 1 C s 10 10.537510 1 C s
109 -8.697097 4 C s 35 4.344878 2 C s
40 4.184307 2 C px 105 3.487967 4 C s
11 3.056449 1 C px 58 2.668004 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944092D-01
MO Center= -1.3D-01, -5.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.288487 2 C s 39 10.167750 2 C s
14 8.431987 1 C s 10 -4.398254 1 C s
105 -3.737685 4 C s 35 -2.823123 2 C s
110 2.109274 4 C px 80 2.051195 3 Cl s
11 -1.943461 1 C px 15 1.799765 1 C px
Vector 80 Occ=0.000000D+00 E= 8.069783D-01
MO Center= -3.4D-01, -6.7D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.467928 1 C s 39 3.015553 2 C s
43 -2.986806 2 C s 106 -2.484317 4 C px
109 2.482229 4 C s 12 2.113448 1 C py
136 1.981511 6 H s 105 -1.737150 4 C s
10 -1.607482 1 C s 147 -1.591657 7 H s
Vector 81 Occ=0.000000D+00 E= 8.599098D-01
MO Center= -4.3D-01, -3.9D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.191839 1 C s 39 -5.019995 2 C s
14 -4.536973 1 C s 43 3.817361 2 C s
105 -3.546049 4 C s 64 3.007349 3 Cl s
109 1.884108 4 C s 6 -1.821732 1 C s
11 1.575640 1 C px 101 1.325231 4 C s
Vector 82 Occ=0.000000D+00 E= 8.732664D-01
MO Center= 9.2D-02, 2.4D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.537857 2 C s 64 7.317155 3 Cl s
39 -5.364362 2 C s 80 -4.876938 3 Cl s
63 -2.741356 3 Cl s 90 -1.674050 3 Cl dxx
105 -1.677539 4 C s 93 -1.494145 3 Cl dyy
35 1.400811 2 C s 83 1.394831 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.107381D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.803088 4 C px 40 -1.495807 2 C px
136 -1.476127 6 H s 110 -1.426267 4 C px
44 1.408350 2 C px 108 -1.220772 4 C pz
128 -1.214773 5 H s 138 1.156156 6 H s
14 1.083713 1 C s 80 -1.018589 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.553141D-01
MO Center= -5.2D-01, -9.6D-01, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.098542 1 C s 39 -2.435228 2 C s
43 -2.443330 2 C s 109 2.312223 4 C s
106 -2.006706 4 C px 40 1.919266 2 C px
136 1.152733 6 H s 44 -1.047449 2 C px
14 -0.893153 1 C s 11 0.878047 1 C px
Vector 85 Occ=0.000000D+00 E= 9.717004D-01
MO Center= 3.3D-01, -1.2D+00, -3.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.933474 2 C s 109 -6.163861 4 C s
10 -3.900288 1 C s 105 3.788013 4 C s
39 -3.120169 2 C s 42 -3.090591 2 C pz
80 -2.784463 3 Cl s 64 2.667417 3 Cl s
46 1.580626 2 C pz 41 1.512684 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011062D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.338583 2 C pz 39 3.603854 2 C s
40 -3.224344 2 C px 41 -2.954043 2 C py
105 -2.670242 4 C s 176 2.570199 10 H s
177 2.145171 10 H s 106 1.970247 4 C px
13 -1.787508 1 C pz 43 -1.683050 2 C s
Vector 87 Occ=0.000000D+00 E= 1.046061D+00
MO Center= -3.8D-01, -7.0D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.373725 3 Cl s 10 -3.701130 1 C s
43 -3.558164 2 C s 39 2.710082 2 C s
105 -2.685265 4 C s 41 -2.164616 2 C py
46 -2.058441 2 C pz 14 1.820030 1 C s
110 -1.786813 4 C px 6 1.655975 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057197D+00
MO Center= 1.9D-02, -6.0D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.952733 2 C s 64 -5.601378 3 Cl s
14 3.148610 1 C s 35 -2.298993 2 C s
43 -2.283129 2 C s 109 1.994429 4 C s
63 1.846955 3 Cl s 58 -1.732341 2 C dzz
177 -1.575292 10 H s 46 -1.418177 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.085046D+00
MO Center= -7.0D-01, -4.4D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.542382 4 C s 43 -5.032200 2 C s
39 -4.351107 2 C s 107 1.810635 4 C py
109 1.772436 4 C s 12 1.750101 1 C py
101 -1.564687 4 C s 14 1.423941 1 C s
80 1.426526 3 Cl s 146 -1.226191 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107925D+00
MO Center= -3.0D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.869689 4 C s 41 -2.399568 2 C py
14 -2.118591 1 C s 12 1.984261 1 C py
40 1.836209 2 C px 64 -1.838129 3 Cl s
105 -1.557291 4 C s 146 -1.436131 7 H s
10 1.396243 1 C s 39 1.387122 2 C s
Vector 91 Occ=0.000000D+00 E= 1.160889D+00
MO Center= -9.8D-01, -3.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.896251 1 C pz 42 -3.675336 2 C pz
10 3.236137 1 C s 43 -2.645022 2 C s
41 -2.149890 2 C py 39 -1.886807 2 C s
14 1.727096 1 C s 166 1.725495 9 H s
12 1.624913 1 C py 64 1.544997 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186323D+00
MO Center= -9.6D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.718324 2 C s 39 7.043908 2 C s
14 -4.831993 1 C s 10 -4.460711 1 C s
64 -3.712487 3 Cl s 105 -3.061836 4 C s
109 -2.643507 4 C s 44 -2.468255 2 C px
27 2.171232 1 C dyy 6 2.073692 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201694D+00
MO Center= -4.6D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.202432 2 C s 109 -4.575835 4 C s
41 4.085226 2 C py 105 -3.520486 4 C s
101 3.182058 4 C s 46 3.001339 2 C pz
64 -2.830566 3 Cl s 119 2.686512 4 C dxx
80 -2.551910 3 Cl s 45 -2.504843 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218689D+00
MO Center= -1.8D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.647802 2 C s 14 3.326114 1 C s
43 -3.275409 2 C s 10 -2.843507 1 C s
42 2.411337 2 C pz 64 -2.224116 3 Cl s
35 -1.723225 2 C s 101 -1.467974 4 C s
6 1.439985 1 C s 121 1.405520 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237613D+00
MO Center= -5.1D-01, -7.2D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.072020 4 C s 43 -4.028731 2 C s
101 -3.732164 4 C s 10 -2.895755 1 C s
46 -2.663220 2 C pz 119 -2.668818 4 C dxx
124 -2.606688 4 C dzz 12 -1.703481 1 C py
80 1.706710 3 Cl s 107 1.654271 4 C py
Vector 96 Occ=0.000000D+00 E= 1.269803D+00
MO Center= -3.3D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.683629 2 C s 105 -10.065819 4 C s
39 9.871274 2 C s 14 -4.455541 1 C s
107 -4.052099 4 C py 10 -3.659370 1 C s
64 -2.532824 3 Cl s 101 2.505563 4 C s
80 -2.436759 3 Cl s 42 2.258084 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284827D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.153138 1 C s 105 -3.895179 4 C s
11 3.774138 1 C px 109 3.669819 4 C s
6 -3.316850 1 C s 29 -3.102464 1 C dzz
40 2.782514 2 C px 27 -2.417548 1 C dyy
43 -2.131744 2 C s 157 -1.782208 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319014D+00
MO Center= -3.3D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.366649 2 C px 43 -4.260805 2 C s
10 3.316428 1 C s 109 3.084605 4 C s
11 2.442911 1 C px 24 2.031359 1 C dxx
107 -1.856199 4 C py 127 -1.782572 5 H s
105 -1.704313 4 C s 110 -1.701832 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339633D+00
MO Center= -8.9D-01, -4.9D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.459785 4 C s 41 3.419179 2 C py
64 -2.732467 3 Cl s 80 2.497984 3 Cl s
107 2.508430 4 C py 10 -2.423608 1 C s
14 2.374737 1 C s 109 -2.244257 4 C s
43 -2.224338 2 C s 44 2.057078 2 C px
Vector 100 Occ=0.000000D+00 E= 1.345289D+00
MO Center= -6.3D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.743423 2 C s 39 -7.233738 2 C s
109 -6.111527 4 C s 14 -3.619789 1 C s
105 3.090347 4 C s 35 2.935366 2 C s
58 2.891276 2 C dzz 45 -1.798607 2 C py
53 1.763531 2 C dxx 10 -1.737676 1 C s
Vector 101 Occ=0.000000D+00 E= 1.386614D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.733888 1 C s 40 -2.793795 2 C px
39 -2.492213 2 C s 119 2.367775 4 C dxx
136 -2.213988 6 H s 101 2.086480 4 C s
10 -2.061660 1 C s 43 -1.756869 2 C s
122 1.628459 4 C dyy 11 1.558550 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404190D+00
MO Center= -3.3D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.471188 1 C s 39 3.323881 2 C s
6 -3.144501 1 C s 24 -2.746712 1 C dxx
40 -2.273646 2 C px 27 -2.035949 1 C dyy
146 2.017613 7 H s 43 -1.964665 2 C s
29 -1.764350 1 C dzz 57 -1.684018 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433696D+00
MO Center= -7.4D-01, -5.0D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.513757 2 C s 10 -3.168714 1 C s
146 -3.064277 7 H s 39 -2.503574 2 C s
101 2.489323 4 C s 27 2.445280 1 C dyy
6 2.372911 1 C s 80 -2.366196 3 Cl s
119 2.318399 4 C dxx 14 -2.236578 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456059D+00
MO Center= -1.1D-01, -1.0D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.279598 2 C s 39 -6.769617 2 C s
109 -3.545371 4 C s 40 3.202971 2 C px
56 2.939152 2 C dyy 14 -2.826467 1 C s
35 2.667224 2 C s 6 2.652205 1 C s
24 2.536911 1 C dxx 29 2.509498 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477155D+00
MO Center= -4.2D-01, -1.6D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.196914 2 C s 109 -7.353543 4 C s
39 5.918012 2 C s 177 -3.840508 10 H s
14 -3.607943 1 C s 80 -3.072575 3 Cl s
10 -2.257496 1 C s 28 -1.764334 1 C dyz
26 1.494761 1 C dxz 111 -1.448640 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494935D+00
MO Center= 1.9D-02, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.908805 2 C s 43 -6.964109 2 C s
109 5.413261 4 C s 10 -3.711008 1 C s
35 -2.987094 2 C s 105 -2.897002 4 C s
137 -2.542449 6 H s 106 2.181787 4 C px
53 -2.133656 2 C dxx 167 2.026263 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499948D+00
MO Center= -7.4D-01, -8.1D-01, -5.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.462908 4 C s 156 3.446649 8 H s
109 -3.180941 4 C s 166 -3.020038 9 H s
13 -2.856579 1 C pz 28 2.680279 1 C dyz
126 2.645725 5 H s 176 -2.518539 10 H s
122 -2.296908 4 C dyy 101 -2.025168 4 C s
Vector 108 Occ=0.000000D+00 E= 1.513498D+00
MO Center= -7.0D-01, -3.8D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.256041 1 C s 6 -5.375164 1 C s
29 -4.886295 1 C dzz 14 -4.001578 1 C s
39 -3.443820 2 C s 27 -3.422516 1 C dyy
166 3.412857 9 H s 24 -3.377840 1 C dxx
156 2.805915 8 H s 12 2.215389 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536961D+00
MO Center= -8.0D-02, -1.2D+00, -6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.252988 2 C s 39 -8.021166 2 C s
10 6.885452 1 C s 35 3.607978 2 C s
6 -3.434949 1 C s 80 -3.301163 3 Cl s
105 3.165081 4 C s 14 -3.109114 1 C s
58 3.099073 2 C dzz 56 2.978896 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585294D+00
MO Center= -3.2D-01, -6.4D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.087564 4 C s 109 -6.768669 4 C s
43 6.184968 2 C s 39 -6.025547 2 C s
10 3.861453 1 C s 14 2.666715 1 C s
124 -2.609024 4 C dzz 26 -2.526705 1 C dxz
157 -2.435280 8 H s 53 2.351832 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598018D+00
MO Center= -5.8D-01, -5.4D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.741601 2 C s 10 -7.185066 1 C s
43 -4.414353 2 C s 109 3.841393 4 C s
56 -3.221633 2 C dyy 35 -2.997147 2 C s
58 -2.942486 2 C dzz 53 -2.607245 2 C dxx
167 2.116492 9 H s 64 1.989017 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.621821D+00
MO Center= -8.5D-01, -4.3D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.933529 2 C s 105 -6.972949 4 C s
10 6.104860 1 C s 176 -2.947535 10 H s
39 2.793542 2 C s 80 -2.636455 3 Cl s
55 -2.603040 2 C dxz 157 -2.516227 8 H s
177 -2.457373 10 H s 109 -2.367424 4 C s
Vector 113 Occ=0.000000D+00 E= 1.635365D+00
MO Center= -9.6D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.402342 2 C s 14 10.224044 1 C s
43 -9.215669 2 C s 35 -5.837344 2 C s
58 -4.762915 2 C dzz 176 4.465294 10 H s
105 -3.842763 4 C s 56 -3.670509 2 C dyy
6 3.587265 1 C s 53 -3.249157 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.735712D+00
MO Center= -2.8D-01, -7.6D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.027776 3 Cl s 136 -5.275702 6 H s
10 4.541764 1 C s 119 4.378067 4 C dxx
109 4.276276 4 C s 6 -3.466357 1 C s
27 -3.341749 1 C dyy 101 2.951810 4 C s
146 2.838958 7 H s 176 2.798204 10 H s
Vector 115 Occ=0.000000D+00 E= 1.763850D+00
MO Center= -1.4D-01, -4.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.084766 3 Cl s 43 5.030742 2 C s
14 4.778734 1 C s 126 -4.314151 5 H s
64 4.228212 3 Cl s 6 3.458268 1 C s
54 3.396524 2 C dxy 101 3.099616 4 C s
123 -3.084372 4 C dyz 53 -2.684611 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.834297D+00
MO Center= 2.6D-01, 3.1D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.312782 3 Cl s 39 -5.786315 2 C s
80 -5.028767 3 Cl s 90 -4.323026 3 Cl dxx
93 -4.313370 3 Cl dyy 95 -4.324624 3 Cl dzz
35 3.046173 2 C s 53 2.910483 2 C dxx
136 2.702765 6 H s 101 -2.609330 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357094D+00
MO Center= 3.6D-01, 8.3D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.048255 4 C s 14 -1.638943 1 C s
74 -1.634590 3 Cl px 71 1.465868 3 Cl px
75 1.226140 3 Cl py 43 -1.217464 2 C s
72 -1.108197 3 Cl py 77 0.957443 3 Cl px
78 -0.795001 3 Cl py 44 -0.724158 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372833D+00
MO Center= 4.4D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.580345 2 C s 39 -2.682003 2 C s
76 1.588641 3 Cl pz 73 -1.428442 3 Cl pz
80 -1.260842 3 Cl s 109 -1.247585 4 C s
74 -1.195418 3 Cl px 14 -1.105740 1 C s
10 1.080900 1 C s 71 1.059128 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.457918D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.271110 2 C s 39 2.917099 2 C s
14 -2.246893 1 C s 10 -1.825499 1 C s
105 -1.822013 4 C s 109 -1.496256 4 C s
85 1.165916 3 Cl dxy 6 0.823722 1 C s
86 -0.794368 3 Cl dxz 176 -0.776056 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478565D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.170825 2 C s 105 -1.908870 4 C s
109 -1.735584 4 C s 10 1.679141 1 C s
14 1.218127 1 C s 80 -1.073000 3 Cl s
46 0.892780 2 C pz 107 -0.889409 4 C py
40 0.820694 2 C px 86 -0.799333 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492890D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.094613 3 Cl s 75 1.556920 3 Cl py
42 1.334602 2 C pz 109 -1.328234 4 C s
76 1.271719 3 Cl pz 39 1.171878 2 C s
72 -1.173027 3 Cl py 45 -1.078058 2 C py
73 -0.936179 3 Cl pz 46 -0.904090 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542794D+00
MO Center= 5.8D-02, 5.7D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.857664 2 C s 40 -1.547934 2 C px
10 -1.486221 1 C s 86 1.094942 3 Cl dxz
156 1.091371 8 H s 101 1.084545 4 C s
43 1.070320 2 C s 126 -1.005217 5 H s
136 -1.009872 6 H s 146 0.949679 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589770D+00
MO Center= 3.8D-01, 6.7D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.027516 2 C s 14 -2.737205 1 C s
39 -2.731098 2 C s 109 -1.789704 4 C s
41 1.227779 2 C py 46 -1.153598 2 C pz
177 -0.946493 10 H s 80 0.929482 3 Cl s
126 -0.912311 5 H s 105 0.886625 4 C s
Vector 124 Occ=0.000000D+00 E= 2.649510D+00
MO Center= -1.0D+00, -2.0D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.900745 2 C s 176 2.758514 10 H s
39 -2.709091 2 C s 146 -2.645246 7 H s
109 -2.294344 4 C s 156 2.183466 8 H s
13 -1.972915 1 C pz 42 1.678987 2 C pz
166 -1.533014 9 H s 14 -1.475432 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739836D+00
MO Center= 1.9D-01, 1.8D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.471345 3 Cl s 43 -3.804358 2 C s
39 -3.157791 2 C s 14 1.997838 1 C s
136 -1.891371 6 H s 94 1.412767 3 Cl dyz
166 1.347823 9 H s 90 -1.330431 3 Cl dxx
42 -1.314376 2 C pz 88 -1.157566 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754320D+00
MO Center= -2.1D-01, -4.8D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.514302 3 Cl s 109 4.378573 4 C s
136 2.799206 6 H s 166 -2.788933 9 H s
43 -2.773677 2 C s 39 -1.576642 2 C s
41 -1.480333 2 C py 45 1.466695 2 C py
63 -1.423198 3 Cl s 101 -1.256671 4 C s
Vector 127 Occ=0.000000D+00 E= 2.793347D+00
MO Center= 1.0D-01, -1.4D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.074543 5 H s 109 2.122313 4 C s
101 -1.522846 4 C s 128 -1.490230 5 H s
125 -1.315989 5 H s 14 1.282696 1 C s
108 -1.282969 4 C pz 43 -1.206692 2 C s
110 -1.120525 4 C px 166 1.048519 9 H s
Vector 128 Occ=0.000000D+00 E= 2.858437D+00
MO Center= -2.8D-01, -4.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.023524 7 H s 136 2.913643 6 H s
43 2.781386 2 C s 14 -2.493078 1 C s
12 1.830860 1 C py 106 -1.742999 4 C px
39 -1.567756 2 C s 10 1.262644 1 C s
110 1.166644 4 C px 16 -1.072164 1 C py
Vector 129 Occ=0.000000D+00 E= 2.889682D+00
MO Center= 2.5D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.970427 10 H s 10 -2.360715 1 C s
14 1.721578 1 C s 166 1.568535 9 H s
126 -1.255224 5 H s 104 1.186943 4 C pz
40 -1.146400 2 C px 136 0.935212 6 H s
57 0.915213 2 C dyz 184 0.877454 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939855D+00
MO Center= -1.7D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.335995 10 H s 156 -2.285607 8 H s
136 -2.065754 6 H s 42 2.032252 2 C pz
35 -1.654945 2 C s 41 -1.617740 2 C py
106 1.578642 4 C px 178 -1.461323 10 H s
105 -1.370877 4 C s 46 -1.337266 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991235D+00
MO Center= -4.0D-01, -9.2D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.245628 1 C s 43 -5.216144 2 C s
166 2.814016 9 H s 156 2.110671 8 H s
126 1.992453 5 H s 101 -1.963324 4 C s
109 1.951674 4 C s 136 1.897329 6 H s
6 -1.824873 1 C s 146 1.575179 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048068D+00
MO Center= -5.1D-01, -6.8D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.815664 8 H s 10 2.695887 1 C s
126 1.882844 5 H s 166 -1.459694 9 H s
105 -1.334255 4 C s 106 0.994032 4 C px
43 0.975938 2 C s 164 0.931049 8 H pz
123 0.893832 4 C dyz 36 0.871932 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155519D+00
MO Center= -5.4D-01, -5.4D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.543358 7 H s 136 1.683288 6 H s
10 -1.483793 1 C s 43 -1.335616 2 C s
12 -1.239960 1 C py 105 -1.108174 4 C s
109 1.034058 4 C s 25 0.782233 1 C dxy
120 0.769635 4 C dxy 8 -0.714543 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211348D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.756148 2 C s 166 -2.292754 9 H s
156 1.402596 8 H s 28 1.325384 1 C dyz
13 -1.266507 1 C pz 176 1.203653 10 H s
26 1.109398 1 C dxz 80 -0.998123 3 Cl s
42 0.885781 2 C pz 17 0.873016 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.251018D+00
MO Center= -9.7D-01, -4.0D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.280144 2 C s 109 -1.769879 4 C s
156 1.566045 8 H s 14 -1.405643 1 C s
39 -1.349099 2 C s 146 -1.175737 7 H s
26 0.959939 1 C dxz 126 0.959084 5 H s
58 0.890405 2 C dzz 176 -0.887527 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332171D+00
MO Center= 1.8D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.084302 1 C s 43 -2.041911 2 C s
126 -1.639469 5 H s 121 -1.144028 4 C dxz
146 -1.143738 7 H s 115 1.044365 4 C dxz
166 -0.998509 9 H s 105 0.984985 4 C s
119 -0.829747 4 C dxx 176 -0.810653 10 H s
Vector 137 Occ=0.000000D+00 E= 3.350791D+00
MO Center= 3.3D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.260930 1 C s 39 -1.928035 2 C s
120 -1.786713 4 C dxy 40 1.422635 2 C px
109 1.127826 4 C s 114 1.107540 4 C dxy
123 0.996756 4 C dyz 106 -0.973491 4 C px
127 -0.949896 5 H s 126 0.868434 5 H s
Vector 138 Occ=0.000000D+00 E= 3.387054D+00
MO Center= -9.1D-03, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.982965 2 C s 109 -2.341430 4 C s
35 1.842049 2 C s 41 -1.747519 2 C py
10 -1.670612 1 C s 53 1.673216 2 C dxx
64 1.615370 3 Cl s 40 -1.569441 2 C px
101 -1.567144 4 C s 126 1.530622 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423029D+00
MO Center= -7.1D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.910647 1 C s 39 -3.521404 2 C s
11 2.512550 1 C px 6 -2.464102 1 C s
40 1.947120 2 C px 146 1.937074 7 H s
29 -1.869542 1 C dzz 43 -1.878038 2 C s
109 1.827027 4 C s 27 -1.784541 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.446912D+00
MO Center= 1.2D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.073292 4 C s 10 -2.029038 1 C s
39 -1.606701 2 C s 109 -1.365021 4 C s
137 1.290444 6 H s 42 -1.255365 2 C pz
126 -1.067307 5 H s 110 -0.986230 4 C px
136 -0.922966 6 H s 138 0.872823 6 H s
Vector 141 Occ=0.000000D+00 E= 3.488971D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.304636 4 C s 6 1.234713 1 C s
27 1.078209 1 C dyy 146 -1.072590 7 H s
53 -1.063388 2 C dxx 43 -0.974299 2 C s
156 -0.920008 8 H s 105 0.874857 4 C s
24 0.841360 1 C dxx 35 -0.812181 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516541D+00
MO Center= -5.9D-01, -6.2D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.425972 2 C pz 43 -2.361339 2 C s
109 2.062984 4 C s 176 1.911993 10 H s
101 -1.604586 4 C s 41 -1.581436 2 C py
136 1.506404 6 H s 40 1.449630 2 C px
11 1.344318 1 C px 10 1.292019 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530535D+00
MO Center= -5.4D-01, -4.9D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.267570 2 C s 10 -3.349554 1 C s
40 -2.780751 2 C px 43 -2.423923 2 C s
11 -2.195229 1 C px 14 1.559964 1 C s
105 -1.461628 4 C s 24 -1.262936 1 C dxx
26 -1.189082 1 C dxz 36 -1.137594 2 C px
Vector 144 Occ=0.000000D+00 E= 3.542044D+00
MO Center= -7.1D-01, -4.9D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.618919 2 C py 136 -1.472906 6 H s
57 1.461725 2 C dyz 25 -1.350574 1 C dxy
101 1.325648 4 C s 12 -1.311840 1 C py
43 1.255741 2 C s 28 1.077632 1 C dyz
42 1.002214 2 C pz 176 0.967415 10 H s
Vector 145 Occ=0.000000D+00 E= 3.569863D+00
MO Center= -8.4D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.996221 8 H s 9 -1.760330 1 C pz
57 1.762475 2 C dyz 105 -1.670371 4 C s
10 1.271345 1 C s 109 1.227298 4 C s
176 1.176629 10 H s 40 1.023262 2 C px
126 -1.020444 5 H s 164 -0.985191 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.597646D+00
MO Center= -1.6D-01, -5.6D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.211879 2 C s 109 3.002484 4 C s
43 -2.689706 2 C s 105 -2.038152 4 C s
41 -1.692526 2 C py 176 1.693537 10 H s
58 -1.515532 2 C dzz 42 1.503698 2 C pz
54 1.390359 2 C dxy 45 1.350811 2 C py
Vector 147 Occ=0.000000D+00 E= 3.650218D+00
MO Center= -2.1D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.891845 2 C s 105 -2.810776 4 C s
55 2.735900 2 C dxz 176 2.586999 10 H s
156 2.228988 8 H s 109 1.995463 4 C s
54 -1.767027 2 C dxy 6 -1.708030 1 C s
107 -1.633814 4 C py 166 1.528209 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668215D+00
MO Center= -1.7D-01, -6.3D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618341 2 C s 105 -3.198147 4 C s
39 2.771058 2 C s 6 2.570306 1 C s
176 -2.525574 10 H s 14 -2.407382 1 C s
107 -2.367405 4 C py 40 2.254052 2 C px
166 -1.929099 9 H s 35 1.907230 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691580D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.097624 8 H s 9 2.892378 1 C pz
166 2.707897 9 H s 13 2.320443 1 C pz
28 -2.213209 1 C dyz 176 2.105628 10 H s
39 2.084815 2 C s 57 1.882465 2 C dyz
105 -1.822892 4 C s 43 1.768930 2 C s
Vector 150 Occ=0.000000D+00 E= 3.714173D+00
MO Center= -8.5D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.186784 7 H s 8 -2.761984 1 C py
166 -2.486176 9 H s 126 -2.462219 5 H s
12 -2.050091 1 C py 43 1.897877 2 C s
55 1.665579 2 C dxz 28 1.558093 1 C dyz
25 1.523440 1 C dxy 109 -1.268379 4 C s
Vector 151 Occ=0.000000D+00 E= 3.734419D+00
MO Center= -1.9D-01, -7.1D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.343914 2 C s 14 -3.582779 1 C s
109 -3.214134 4 C s 101 3.101364 4 C s
136 -2.929979 6 H s 119 2.664288 4 C dxx
126 -2.427387 5 H s 176 -1.991045 10 H s
58 1.778845 2 C dzz 54 1.642862 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.812714D+00
MO Center= -1.5D+00, -5.3D-01, -6.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.263963 7 H s 120 -1.151784 4 C dxy
54 -1.088965 2 C dxy 136 -1.021886 6 H s
102 0.926059 4 C px 126 0.799314 5 H s
119 0.780166 4 C dxx 123 0.701764 4 C dyz
8 -0.674689 1 C py 14 0.654966 1 C s
Vector 153 Occ=0.000000D+00 E= 3.847913D+00
MO Center= -4.0D-01, -1.1D+00, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.756820 6 H s 102 2.511753 4 C px
120 -2.194526 4 C dxy 146 2.025846 7 H s
123 1.822692 4 C dyz 119 1.705322 4 C dxx
126 1.704012 5 H s 109 -1.566608 4 C s
39 -1.399374 2 C s 54 -1.296143 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.946813D+00
MO Center= -5.9D-01, -1.1D+00, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.563882 2 C s 136 0.926109 6 H s
39 0.881176 2 C s 25 -0.838931 1 C dxy
176 -0.836402 10 H s 14 -0.756970 1 C s
102 -0.730660 4 C px 119 -0.702033 4 C dxx
8 0.632229 1 C py 105 -0.543314 4 C s
Vector 155 Occ=0.000000D+00 E= 3.979090D+00
MO Center= -7.0D-01, -6.6D-01, -6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.741448 1 C s 109 -1.583107 4 C s
11 -1.465654 1 C px 136 -1.177363 6 H s
57 1.134599 2 C dyz 157 -1.129800 8 H s
105 1.114705 4 C s 40 -1.098988 2 C px
46 1.077558 2 C pz 110 1.059030 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005880D+00
MO Center= 7.0D-01, -1.8D+00, -2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.010314 2 C s 39 1.605437 2 C s
109 -1.069612 4 C s 80 -0.994208 3 Cl s
10 -0.987887 1 C s 64 -0.897164 3 Cl s
141 0.834692 6 H pz 144 -0.735996 6 H pz
108 0.625396 4 C pz 127 -0.599474 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021515D+00
MO Center= 3.2D-01, -1.6D+00, -2.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.876109 2 C s 14 -1.203183 1 C s
39 -0.976765 2 C s 80 -0.976873 3 Cl s
121 -0.885530 4 C dxz 44 -0.716697 2 C px
109 -0.664298 4 C s 136 -0.592815 6 H s
120 -0.587587 4 C dxy 46 0.577501 2 C pz
Vector 158 Occ=0.000000D+00 E= 4.045041D+00
MO Center= -6.8D-01, -5.6D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.224806 2 C pz 136 1.116061 6 H s
176 1.067010 10 H s 105 -0.875819 4 C s
177 0.827765 10 H s 119 -0.801000 4 C dxx
39 0.789654 2 C s 46 0.786659 2 C pz
64 -0.742299 3 Cl s 35 -0.715090 2 C s
Vector 159 Occ=0.000000D+00 E= 4.059781D+00
MO Center= -1.1D+00, -5.8D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.360022 1 C s 43 -2.134844 2 C s
11 -1.176582 1 C px 39 -1.115877 2 C s
105 1.034559 4 C s 44 1.022809 2 C px
147 -0.871912 7 H s 126 -0.846633 5 H s
64 0.840366 3 Cl s 106 -0.804028 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097433D+00
MO Center= -3.0D-01, -1.0D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.122123 2 C s 39 -1.637581 2 C s
41 1.469342 2 C py 105 1.266749 4 C s
14 -1.138936 1 C s 40 1.091301 2 C px
136 -0.965486 6 H s 64 -0.827699 3 Cl s
166 0.816476 9 H s 119 0.761252 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118242D+00
MO Center= -6.7D-01, -7.3D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.783685 2 C s 105 -1.265397 4 C s
13 1.011112 1 C pz 14 0.975310 1 C s
107 -0.940786 4 C py 101 0.826235 4 C s
43 -0.699592 2 C s 157 -0.691320 8 H s
151 0.686552 7 H pz 154 -0.674743 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136175D+00
MO Center= -1.6D-01, -7.0D-02, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.147912 4 C s 41 1.483289 2 C py
42 -1.070115 2 C pz 10 -1.041076 1 C s
182 0.991920 10 H px 40 -0.957697 2 C px
179 -0.935327 10 H px 39 -0.926063 2 C s
107 0.886665 4 C py 46 -0.753970 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.148467D+00
MO Center= -1.3D+00, -3.8D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.043181 1 C py 39 -0.861009 2 C s
28 0.843695 1 C dyz 43 0.837399 2 C s
163 -0.804093 8 H py 160 0.794434 8 H py
13 0.745393 1 C pz 41 -0.746261 2 C py
10 0.730130 1 C s 14 -0.731091 1 C s
Vector 164 Occ=0.000000D+00 E= 4.196321D+00
MO Center= -5.7D-01, -1.2D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.931371 2 C s 105 -2.276764 4 C s
107 -1.456882 4 C py 10 -1.331240 1 C s
106 1.105275 4 C px 12 1.073577 1 C py
41 -0.948032 2 C py 35 -0.930923 2 C s
43 0.850805 2 C s 40 -0.803593 2 C px
Vector 165 Occ=0.000000D+00 E= 4.289683D+00
MO Center= -8.1D-01, -8.1D-01, -5.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.745588 2 C s 105 -2.419123 4 C s
10 -2.341844 1 C s 11 -1.483877 1 C px
126 1.365810 5 H s 121 1.204608 4 C dxz
103 1.024835 4 C py 40 0.826560 2 C px
55 -0.781183 2 C dxz 37 0.739899 2 C py
Vector 166 Occ=0.000000D+00 E= 4.308754D+00
MO Center= -8.7D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.544638 2 C s 39 2.591678 2 C s
136 2.194434 6 H s 109 -2.047970 4 C s
64 -1.956180 3 Cl s 14 1.781014 1 C s
105 -1.657517 4 C s 119 -1.502688 4 C dxx
146 -1.255387 7 H s 10 1.235913 1 C s
Vector 167 Occ=0.000000D+00 E= 4.568221D+00
MO Center= -2.7D-01, -6.7D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239869 2 C s 64 3.725414 3 Cl s
80 -3.532722 3 Cl s 14 2.470362 1 C s
63 2.208515 3 Cl s 93 -1.491151 3 Cl dyy
95 -1.459553 3 Cl dzz 90 -1.416761 3 Cl dxx
62 -1.216392 3 Cl s 84 -1.070855 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.609875D+00
MO Center= 4.0D-01, 7.1D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.708503 3 Cl s 63 6.557849 3 Cl s
90 -4.152743 3 Cl dxx 93 -4.086172 3 Cl dyy
95 -4.071731 3 Cl dzz 43 -3.860396 2 C s
109 3.658604 4 C s 62 -3.539735 3 Cl s
84 -3.072917 3 Cl dxx 87 -3.083642 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837738D+00
MO Center= -2.1D-01, -8.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.775885 2 C s 36 -1.535882 2 C px
7 -1.351624 1 C px 80 -1.262430 3 Cl s
40 -1.063067 2 C px 39 -0.968623 2 C s
64 0.959293 3 Cl s 14 -0.926553 1 C s
24 -0.918717 1 C dxx 103 0.902228 4 C py
Vector 170 Occ=0.000000D+00 E= 4.969156D+00
MO Center= 2.0D-03, -9.4D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.758706 2 C s 14 -1.827938 1 C s
103 -1.206198 4 C py 109 -1.147869 4 C s
37 -1.103878 2 C py 56 0.943273 2 C dyy
101 -0.940007 4 C s 38 0.921245 2 C pz
10 0.866327 1 C s 177 -0.834874 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999327D+00
MO Center= 2.5D-01, -1.2D+00, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.159597 4 C px 102 1.077406 4 C px
137 1.070228 6 H s 46 -0.967047 2 C pz
139 0.875688 6 H px 138 0.773869 6 H s
156 -0.696948 8 H s 178 -0.693252 10 H s
127 -0.688855 5 H s 9 0.666334 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035492D+00
MO Center= -1.4D+00, -7.3D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.281173 9 H s 9 1.156378 1 C pz
22 -1.116293 1 C dyz 126 -1.093494 5 H s
64 -0.986940 3 Cl s 109 -0.979916 4 C s
8 0.917919 1 C py 176 0.906670 10 H s
55 0.899333 2 C dxz 57 0.713159 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050552D+00
MO Center= -1.4D+00, -2.1D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611925 2 C s 109 -2.292873 4 C s
8 1.267743 1 C py 146 -1.227991 7 H s
54 1.052048 2 C dxy 39 -0.867708 2 C s
9 -0.861633 1 C pz 14 -0.853021 1 C s
150 0.822653 7 H py 19 -0.740096 1 C dxy
Vector 174 Occ=0.000000D+00 E= 8.711608D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.037630 2 C s 101 5.374788 4 C s
43 -4.219379 2 C s 35 3.897984 2 C s
105 3.454768 4 C s 116 -2.361006 4 C dyy
113 -2.348805 4 C dxx 118 -2.343759 4 C dzz
50 -2.266094 2 C dyy 56 -2.251285 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795196D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.103713 1 C s 6 5.886234 1 C s
39 3.574165 2 C s 105 -3.153927 4 C s
18 -2.818204 1 C dxx 21 -2.812920 1 C dyy
23 -2.820824 1 C dzz 27 -2.274292 1 C dyy
35 2.229732 2 C s 24 -2.216710 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840220D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.568634 2 C s 105 -5.063766 4 C s
10 -4.771820 1 C s 101 -3.819216 4 C s
35 3.544071 2 C s 6 -2.895041 1 C s
52 -2.008787 2 C dzz 50 -1.977738 2 C dyy
58 -1.978789 2 C dzz 47 -1.949132 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441564D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022349 3 Cl s 63 4.806693 3 Cl s
61 -3.153943 3 Cl s 84 -2.580107 3 Cl dxx
87 -2.582856 3 Cl dyy 89 -2.582542 3 Cl dzz
90 -2.008736 3 Cl dxx 93 -1.994946 3 Cl dyy
95 -1.994816 3 Cl dzz 80 -1.475909 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613683D+01
MO Center= 4.8D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.486013 3 Cl pz 67 -2.464753 3 Cl pz
69 2.383891 3 Cl py 66 2.363266 3 Cl py
43 -1.786546 2 C s 73 1.771929 3 Cl pz
72 -1.696224 3 Cl py 109 1.188281 4 C s
76 -0.970705 3 Cl pz 75 0.926156 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615995D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.238763 3 Cl px 65 3.211518 3 Cl px
71 -2.309376 3 Cl px 74 1.265610 3 Cl px
70 -1.024993 3 Cl pz 67 -1.016482 3 Cl pz
73 0.732693 3 Cl pz 69 -0.654674 3 Cl py
66 -0.649227 3 Cl py 39 0.588177 2 C s
Vector 180 Occ=0.000000D+00 E= 2.723407D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492220 3 Cl py 69 2.488578 3 Cl py
67 2.242279 3 Cl pz 70 2.238727 3 Cl pz
39 2.032835 2 C s 72 -1.933911 3 Cl py
73 -1.743135 3 Cl pz 75 1.398454 3 Cl py
43 -1.379391 2 C s 76 1.269247 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463220D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.873641 4 C s 39 5.626031 2 C s
101 5.601804 4 C s 97 -3.949178 4 C s
43 -3.637976 2 C s 116 -2.399994 4 C dyy
118 -2.390370 4 C dzz 113 -2.365319 4 C dxx
14 2.352569 1 C s 96 2.243356 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496815D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.318974 1 C s 6 5.383635 1 C s
2 -4.060533 1 C s 39 4.058630 2 C s
105 -3.299904 4 C s 18 -2.482443 1 C dxx
24 -2.489351 1 C dxx 21 -2.450663 1 C dyy
23 -2.462160 1 C dzz 27 -2.408266 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535745D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.067048 2 C s 10 -5.671020 1 C s
105 -4.773603 4 C s 35 3.900393 2 C s
31 -3.767843 2 C s 43 -3.541724 2 C s
58 -2.908428 2 C dzz 53 -2.770029 2 C dxx
56 -2.777953 2 C dyy 109 2.675682 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214181D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978693 3 Cl s 61 -1.764386 3 Cl s
59 -1.555374 3 Cl s 64 1.153283 3 Cl s
63 1.091722 3 Cl s 62 0.778539 3 Cl s
84 -0.619369 3 Cl dxx 87 -0.619900 3 Cl dyy
89 -0.619840 3 Cl dzz 90 -0.455919 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.986 0.966 0.992 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.994 0.990 0.973 0.983 0.776 0.727 0.983 0.888
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.868 0.904 0.911 0.678 0.594 0.605 0.872 0.621 0.950 0.725
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.686 0.939 0.972 0.928 0.993 0.974 0.989 0.990 0.966 0.914
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.933 0.992 0.963 0.965 0.994 0.994 0.983 0.992 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.987 0.950 0.941 0.928 0.984 0.845 0.839 0.839 0.813 0.705
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.729 0.981 0.977 0.799 0.799 0.971 0.984 0.997 0.997 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 0.989 0.993 0.985 0.969 0.955 0.994 0.969 0.961 0.990 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 0.993 0.996 0.994 0.986 0.990 0.990 0.996 0.992 0.961 0.961
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 0.998 0.997 0.994 0.998 0.907 0.917 0.948 0.945 0.944
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.934 0.965 0.981 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.990 0.987 0.976 0.797 0.790 0.969
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.956 0.957 0.962 0.876 0.894 0.912
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.839 0.924 0.965 0.935 0.943 0.930 0.843 0.874 0.983 0.958
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.957 0.994 0.991 0.985 0.715 0.984 0.729 0.966 0.991 0.946
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.922 0.987 0.972 0.973 0.812 0.814 0.967 0.977 0.976 0.746
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.748 0.942 0.964 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.01789014 y = 0.06752404 z = 0.22362494
moments of inertia (a.u.)
------------------
377.565477604961 -37.860463983346 -87.215352733334
-37.860463983346 306.690691740768 -112.528241724897
-87.215352733334 -112.528241724897 464.524889117390
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.297339 1.016733 1.990512 -3.304584
1 0 1 0 -0.620510 2.371901 -0.145609 -2.846802
1 0 0 1 -0.553180 -2.754980 -2.972410 5.174210
2 2 0 0 -23.807795 -74.082829 -72.321739 122.596773
2 1 1 0 -0.587759 -7.258401 -9.549418 16.220059
2 1 0 1 -0.440871 -23.730191 -23.510474 46.799794
2 0 2 0 -24.774875 -92.664434 -82.354396 150.243954
2 0 1 1 -0.944232 -29.229310 -27.008384 55.293462
2 0 0 2 -24.610359 -45.693176 -43.575767 64.658584
Line search:
step= 1.00 grad=-5.7D-06 hess= 1.7D-06 energy= -578.048438 mode=accept
new step= 1.00 predicted energy= -578.048438
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55653880 -0.30449034 -0.54777370
2 C 6.0000 -0.04306427 -0.29691500 -0.50704060
3 Cl 17.0000 0.48716892 0.96779698 0.75487866
4 C 6.0000 0.55853126 -1.58088170 -0.13945542
5 H 1.0000 0.03606842 -2.23746533 0.54036390
6 H 1.0000 1.59220313 -1.78459965 -0.36961943
7 H 1.0000 -1.94457688 0.67700519 -0.81169192
8 H 1.0000 -1.95611944 -0.58899198 0.42530368
9 H 1.0000 -1.89369592 -1.03113448 -1.28889471
10 H 1.0000 0.38196943 0.09989703 -1.42470610
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0966307400
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3045837030 -2.8468016956 5.1742104841
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4428.6
Time prior to 1st pass: 4428.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484384351 -7.34D+02 9.53D-07 2.78D-09 4451.0
8.78D-07 3.90D-09
d= 0,ls=0.0,diis 2 -578.0484384391 -4.04D-09 4.52D-07 1.58D-09 4473.3
4.26D-07 2.31D-09
Total DFT energy = -578.048438439122
One electron energy = -1102.659982538873
Coulomb energy = 415.179096795941
Exchange-Corr. energy = -46.664183436228
Nuclear repulsion energy = 156.096630740039
Numeric. integr. density = 40.999991188605
Total iterative time = 44.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061570D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453160 2 C s
39 0.072632 2 C s 43 -0.026890 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056958D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048925 4 C s 101 0.031535 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054759D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453581 1 C s
10 0.052891 1 C s 6 0.030861 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794907D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521127D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.933644 3 Cl py 67 0.773721 3 Cl pz
69 0.253118 3 Cl py 65 0.251515 3 Cl px
70 0.209762 3 Cl pz 68 0.068193 3 Cl px
72 0.034471 3 Cl py 73 0.028844 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513641D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.745696 3 Cl py 65 0.737677 3 Cl px
67 0.659543 3 Cl pz 69 -0.202053 3 Cl py
68 0.199883 3 Cl px 70 0.178711 3 Cl pz
71 0.026658 3 Cl px 72 -0.026705 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513256D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.963155 3 Cl px 67 -0.707594 3 Cl pz
66 0.326945 3 Cl py 68 0.260972 3 Cl px
70 -0.191723 3 Cl pz 69 0.088590 3 Cl py
71 0.034711 3 Cl px 73 -0.025529 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.650267D-01
MO Center= 8.1D-02, 6.3D-02, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423413 3 Cl s 35 0.312222 2 C s
62 -0.247452 3 Cl s 101 0.169475 4 C s
6 0.149546 1 C s 64 0.136820 3 Cl s
61 -0.128729 3 Cl s 31 -0.109167 2 C s
105 0.091398 4 C s 80 0.088792 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.580953D-01
MO Center= -1.6D-03, 6.2D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500669 3 Cl s 62 -0.291835 3 Cl s
6 -0.214827 1 C s 101 -0.205911 4 C s
64 0.195302 3 Cl s 35 -0.165571 2 C s
61 -0.152119 3 Cl s 105 -0.100828 4 C s
109 -0.097553 4 C s 43 0.090766 2 C s
Vector 11 Occ=1.000000D+00 E=-7.965813D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340791 4 C s 6 0.334674 1 C s
105 -0.166744 4 C s 10 0.129714 1 C s
2 -0.118699 1 C s 97 0.118576 4 C s
36 -0.098416 2 C px 1 -0.077514 1 C s
96 0.076600 4 C s 146 0.069732 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740662D-01
MO Center= -8.1D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336464 2 C s 101 -0.207595 4 C s
6 -0.158619 1 C s 63 -0.157174 3 Cl s
176 0.116635 10 H s 105 -0.112123 4 C s
175 0.111430 10 H s 31 -0.102482 2 C s
64 -0.097353 3 Cl s 103 0.096919 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646233D-01
MO Center= 1.3D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194359 2 C s 102 0.185208 4 C px
136 0.156164 6 H s 38 -0.147507 2 C pz
98 0.128568 4 C px 135 0.115495 6 H s
42 -0.108212 2 C pz 9 -0.099204 1 C pz
34 -0.096632 2 C pz 146 0.096209 7 H s
Vector 14 Occ=1.000000D+00 E=-5.232817D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178473 1 C py 37 0.154443 2 C py
166 -0.154766 9 H s 64 -0.150243 3 Cl s
76 -0.138282 3 Cl pz 75 -0.123557 3 Cl py
4 0.121996 1 C py 74 -0.116441 3 Cl px
165 -0.116071 9 H s 12 0.112948 1 C py
Vector 15 Occ=1.000000D+00 E=-5.114028D-01
MO Center= -2.5D-01, -9.3D-01, -9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187651 4 C py 126 -0.165355 5 H s
36 0.141044 2 C px 156 0.135491 8 H s
99 0.127154 4 C py 125 -0.122851 5 H s
7 -0.121772 1 C px 75 -0.122038 3 Cl py
9 0.110909 1 C pz 38 0.110245 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.569242D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181805 2 C px 7 0.169148 1 C px
75 0.153528 3 Cl py 40 -0.141599 2 C px
102 0.125669 4 C px 9 0.122388 1 C pz
104 -0.121579 4 C pz 76 0.118376 3 Cl pz
136 0.118885 6 H s 32 -0.116870 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471123D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173102 1 C py 43 -0.158682 2 C s
156 -0.157641 8 H s 76 0.156560 3 Cl pz
146 0.146732 7 H s 12 0.142666 1 C py
37 -0.139127 2 C py 9 -0.130190 1 C pz
103 0.122511 4 C py 4 0.120524 1 C py
Vector 18 Occ=1.000000D+00 E=-4.362389D-01
MO Center= -5.6D-01, -2.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214337 3 Cl py 166 -0.148018 9 H s
9 0.138178 1 C pz 66 -0.137403 3 Cl py
102 -0.133408 4 C px 8 0.129917 1 C py
38 -0.120169 2 C pz 76 0.115650 3 Cl pz
42 -0.112348 2 C pz 13 0.111315 1 C pz
Vector 19 Occ=1.000000D+00 E=-3.654080D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.310226 3 Cl px 76 0.311188 3 Cl pz
75 -0.283698 3 Cl py 77 0.209811 3 Cl px
78 -0.205885 3 Cl py 79 0.203524 3 Cl pz
67 -0.192026 3 Cl pz 65 -0.190815 3 Cl px
66 0.174407 3 Cl py 71 0.144907 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.582772D-01
MO Center= 3.6D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421317 3 Cl px 76 -0.292660 3 Cl pz
77 0.291053 3 Cl px 65 -0.258985 3 Cl px
79 -0.206427 3 Cl pz 71 0.197492 3 Cl px
67 0.179224 3 Cl pz 75 0.142048 3 Cl py
73 -0.136502 3 Cl pz 176 -0.132689 10 H s
Vector 21 Occ=1.000000D+00 E=-2.861876D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.335179 4 C pz 104 0.305259 4 C pz
75 0.273370 3 Cl py 43 0.250648 2 C s
107 0.202637 4 C py 80 -0.200601 3 Cl s
100 0.199462 4 C pz 78 0.193602 3 Cl py
103 0.183593 4 C py 66 -0.162072 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.200045D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.055693 1 C s 109 3.093669 4 C s
43 -1.939409 2 C s 178 -1.618254 10 H s
168 -1.549615 9 H s 128 -1.193647 5 H s
138 -1.103104 6 H s 44 1.006221 2 C px
148 -0.854083 7 H s 46 -0.837927 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.329911D-02
MO Center= -4.6D-01, -1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.195655 2 C s 14 -4.354978 1 C s
178 -3.247947 10 H s 128 2.203022 5 H s
158 1.443622 8 H s 109 -1.318771 4 C s
138 -1.087798 6 H s 110 0.822462 4 C px
168 0.787590 9 H s 80 -0.782518 3 Cl s
Vector 24 Occ=0.000000D+00 E= 1.559563D-02
MO Center= 1.4D-01, -1.3D+00, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192025 1 C s 138 2.979785 6 H s
109 -2.948458 4 C s 148 -1.977908 7 H s
128 1.461989 5 H s 110 -1.034438 4 C px
178 -0.876901 10 H s 168 -0.785352 9 H s
158 -0.754760 8 H s 43 -0.728492 2 C s
Vector 25 Occ=0.000000D+00 E= 3.112055D-02
MO Center= -2.1D+00, -9.1D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.595216 9 H s 43 2.441181 2 C s
158 -2.404252 8 H s 148 -2.264549 7 H s
14 -1.354824 1 C s 16 1.213612 1 C py
17 1.133163 1 C pz 80 -0.830487 3 Cl s
15 -0.490056 1 C px 44 -0.489488 2 C px
Vector 26 Occ=0.000000D+00 E= 3.898810D-02
MO Center= -3.5D-02, -8.3D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.318038 2 C s 138 4.708497 6 H s
14 -4.539468 1 C s 128 -4.001126 5 H s
178 -3.850429 10 H s 109 -3.324250 4 C s
110 -2.213503 4 C px 148 2.064055 7 H s
112 1.615764 4 C pz 80 -1.505722 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.798694D-02
MO Center= -6.4D-01, -8.9D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.152590 2 C s 128 4.044637 5 H s
158 -3.557554 8 H s 138 -3.513603 6 H s
80 -3.481527 3 Cl s 109 -3.339900 4 C s
148 3.084282 7 H s 46 2.801815 2 C pz
110 2.739784 4 C px 16 -1.766802 1 C py
Vector 28 Occ=0.000000D+00 E= 4.871145D-02
MO Center= -8.9D-02, 5.2D-01, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -6.964521 4 C s 43 6.706077 2 C s
80 3.364350 3 Cl s 148 3.245364 7 H s
14 -3.205333 1 C s 158 -2.999081 8 H s
45 -2.508929 2 C py 128 1.845331 5 H s
110 1.617185 4 C px 82 -1.368085 3 Cl py
Vector 29 Occ=0.000000D+00 E= 7.416659D-02
MO Center= 2.8D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.656599 2 C s 109 -9.807116 4 C s
14 -8.395260 1 C s 168 -3.832702 9 H s
178 3.836220 10 H s 46 3.300660 2 C pz
15 -3.241503 1 C px 45 -2.946812 2 C py
111 -2.607785 4 C py 44 -2.487534 2 C px
Vector 30 Occ=0.000000D+00 E= 8.686851D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.538484 4 C s 43 -4.984478 2 C s
45 4.681896 2 C py 111 2.744687 4 C py
158 -2.747145 8 H s 80 -2.454284 3 Cl s
16 -2.292543 1 C py 14 1.808404 1 C s
128 1.336447 5 H s 148 1.191976 7 H s
Vector 31 Occ=0.000000D+00 E= 8.996277D-02
MO Center= -6.0D-01, -5.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.414419 2 C s 14 -11.784742 1 C s
109 -6.224057 4 C s 44 -5.101649 2 C px
15 -4.658173 1 C px 178 2.379020 10 H s
80 -2.169692 3 Cl s 110 2.032167 4 C px
148 -1.848612 7 H s 46 1.796950 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052526D-01
MO Center= -1.3D-01, 1.7D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.637753 2 C s 109 -11.549393 4 C s
14 -5.849659 1 C s 45 -4.836364 2 C py
111 -3.984824 4 C py 168 3.256875 9 H s
15 -2.457186 1 C px 17 2.433091 1 C pz
138 -2.392047 6 H s 110 2.248083 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107324D-01
MO Center= 1.5D-01, -3.3D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.102636 2 C s 14 -3.715649 1 C s
128 -3.389356 5 H s 44 -2.587773 2 C px
158 2.589947 8 H s 111 -2.209204 4 C py
80 -2.134197 3 Cl s 45 2.069494 2 C py
109 1.454789 4 C s 16 -1.265393 1 C py
Vector 34 Occ=0.000000D+00 E= 1.256051D-01
MO Center= -3.8D-01, -9.0D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.321853 4 C s 14 -12.686648 1 C s
43 -11.712025 2 C s 44 -8.557799 2 C px
46 -7.705917 2 C pz 45 6.804679 2 C py
80 5.379152 3 Cl s 111 5.212859 4 C py
15 -4.872723 1 C px 158 -4.893458 8 H s
Vector 35 Occ=0.000000D+00 E= 1.290439D-01
MO Center= 7.4D-01, -3.1D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.398853 1 C s 44 9.038070 2 C px
109 -7.416153 4 C s 111 -3.927605 4 C py
112 3.269456 4 C pz 43 3.207268 2 C s
128 -3.166575 5 H s 15 2.918694 1 C px
178 -2.465987 10 H s 81 -2.047926 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.296012D-01
MO Center= -4.1D-01, -2.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.981867 1 C s 43 -11.617372 2 C s
44 5.801271 2 C px 80 4.102690 3 Cl s
15 3.746623 1 C px 111 -3.294178 4 C py
46 -3.267327 2 C pz 128 -3.128911 5 H s
45 -2.092807 2 C py 112 1.733115 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.323148D-01
MO Center= 1.2D-01, -1.9D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.201632 2 C s 80 -10.577115 3 Cl s
14 -7.383292 1 C s 46 5.793102 2 C pz
45 4.405769 2 C py 109 -4.278911 4 C s
15 -3.696051 1 C px 83 3.290380 3 Cl pz
17 -2.609053 1 C pz 112 -2.157617 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.365616D-01
MO Center= -4.0D-01, -7.1D-02, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.718339 2 C px 109 -4.165111 4 C s
168 3.861112 9 H s 111 -3.523666 4 C py
128 -3.416546 5 H s 15 3.186542 1 C px
43 -2.219317 2 C s 105 2.054874 4 C s
158 1.786064 8 H s 110 -1.685268 4 C px
Vector 39 Occ=0.000000D+00 E= 1.489188D-01
MO Center= -2.7D-01, -6.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.055676 2 C s 14 -10.354361 1 C s
110 5.324314 4 C px 138 -5.044870 6 H s
178 -4.450074 10 H s 148 3.959590 7 H s
158 2.919914 8 H s 128 2.746468 5 H s
109 -2.630654 4 C s 16 -2.271058 1 C py
Vector 40 Occ=0.000000D+00 E= 1.509477D-01
MO Center= -2.5D-01, -5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.452144 1 C s 109 -6.312049 4 C s
148 5.202113 7 H s 138 -4.998168 6 H s
110 4.759477 4 C px 16 -4.601353 1 C py
46 4.584806 2 C pz 178 4.462183 10 H s
111 -4.084421 4 C py 15 3.225775 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621888D-01
MO Center= 5.4D-01, -8.9D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.592939 4 C s 14 -13.816604 1 C s
44 -7.665597 2 C px 46 5.197020 2 C pz
178 5.131646 10 H s 138 -4.447137 6 H s
15 -3.861906 1 C px 43 -3.306400 2 C s
111 3.221972 4 C py 112 -3.123095 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.690584D-01
MO Center= -5.0D-01, -1.0D+00, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.918708 2 C s 14 -24.079410 1 C s
138 8.213894 6 H s 128 -7.732027 5 H s
110 -6.920885 4 C px 109 -6.806377 4 C s
15 -5.038764 1 C px 112 5.008766 4 C pz
178 -4.794105 10 H s 46 -2.984140 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838335D-01
MO Center= -1.0D+00, -6.7D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.514014 4 C s 168 6.768356 9 H s
80 -6.055148 3 Cl s 43 -5.584533 2 C s
148 -4.999675 7 H s 45 4.648755 2 C py
16 4.571155 1 C py 110 -3.423396 4 C px
111 2.837561 4 C py 105 -2.780954 4 C s
Vector 44 Occ=0.000000D+00 E= 1.847183D-01
MO Center= -8.2D-01, -8.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.616974 2 C s 109 -28.140078 4 C s
14 -19.040545 1 C s 80 -8.093374 3 Cl s
110 7.978336 4 C px 44 -7.374485 2 C px
46 7.211057 2 C pz 158 -6.191688 8 H s
128 5.358510 5 H s 45 -5.300000 2 C py
Vector 45 Occ=0.000000D+00 E= 2.166604D-01
MO Center= -8.6D-01, -3.8D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.325580 4 C s 43 -6.118968 2 C s
45 6.040208 2 C py 178 -4.138451 10 H s
46 -3.517148 2 C pz 111 3.215184 4 C py
147 -2.557507 7 H s 158 -2.173788 8 H s
177 -2.160792 10 H s 14 1.945259 1 C s
Vector 46 Occ=0.000000D+00 E= 2.299267D-01
MO Center= -8.2D-01, -8.6D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.535850 2 C s 14 -15.758398 1 C s
44 -7.800137 2 C px 80 -4.450256 3 Cl s
109 -4.016747 4 C s 15 -3.940044 1 C px
110 3.315749 4 C px 127 3.006559 5 H s
128 2.468675 5 H s 167 2.413411 9 H s
Vector 47 Occ=0.000000D+00 E= 2.389389D-01
MO Center= -6.1D-01, -1.1D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.013445 4 C s 80 -13.398609 3 Cl s
43 -13.075034 2 C s 45 8.682089 2 C py
14 5.655858 1 C s 110 -5.104161 4 C px
111 3.921281 4 C py 16 3.266210 1 C py
64 3.034847 3 Cl s 168 2.972728 9 H s
Vector 48 Occ=0.000000D+00 E= 2.492611D-01
MO Center= 1.4D-01, -3.9D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.718744 2 C s 80 -18.247946 3 Cl s
14 -9.431588 1 C s 46 7.790564 2 C pz
82 4.067030 3 Cl py 110 3.901257 4 C px
137 -3.699302 6 H s 138 -3.684438 6 H s
83 3.181951 3 Cl pz 10 -2.859883 1 C s
Vector 49 Occ=0.000000D+00 E= 2.835073D-01
MO Center= 2.8D-01, -8.0D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.524790 2 C s 109 -10.188636 4 C s
14 -7.605958 1 C s 44 5.132847 2 C px
110 -4.762586 4 C px 112 4.016324 4 C pz
177 -4.033796 10 H s 111 -3.753457 4 C py
128 -3.603639 5 H s 138 3.601144 6 H s
Vector 50 Occ=0.000000D+00 E= 2.994605D-01
MO Center= -7.5D-01, -2.1D-01, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.628483 1 C s 43 -22.475180 2 C s
10 9.294451 1 C s 39 -8.805461 2 C s
109 8.236895 4 C s 178 5.145634 10 H s
147 -3.944885 7 H s 105 3.791657 4 C s
148 -3.760624 7 H s 157 -3.773666 8 H s
Vector 51 Occ=0.000000D+00 E= 3.037066D-01
MO Center= -5.8D-02, -7.7D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.992544 1 C s 109 -8.698931 4 C s
110 6.765698 4 C px 46 4.643428 2 C pz
138 -4.646848 6 H s 15 4.447815 1 C px
45 -3.757683 2 C py 137 -3.155827 6 H s
127 3.100592 5 H s 40 -3.021923 2 C px
Vector 52 Occ=0.000000D+00 E= 3.390083D-01
MO Center= -7.2D-01, -4.2D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.878365 2 C s 109 -24.307342 4 C s
80 -18.759118 3 Cl s 46 7.949875 2 C pz
157 -5.882895 8 H s 14 5.751778 1 C s
177 -5.454918 10 H s 111 -5.203836 4 C py
110 4.317927 4 C px 167 -3.912713 9 H s
Vector 53 Occ=0.000000D+00 E= 4.156821D-01
MO Center= -5.2D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.589271 4 C s 10 -5.227139 1 C s
14 -3.111760 1 C s 101 -2.650233 4 C s
167 2.459796 9 H s 44 -2.006243 2 C px
6 1.860022 1 C s 16 1.695384 1 C py
168 1.642306 9 H s 107 1.546320 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215424D-01
MO Center= 9.7D-02, 3.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.907677 2 C s 14 -6.438372 1 C s
109 -6.400929 4 C s 10 -5.367884 1 C s
80 -4.702881 3 Cl s 105 -4.716781 4 C s
39 -2.725084 2 C s 46 2.545924 2 C pz
45 -2.297577 2 C py 44 -2.174925 2 C px
Vector 55 Occ=0.000000D+00 E= 4.412469D-01
MO Center= -4.8D-01, 2.2D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.168113 2 C s 109 -6.956592 4 C s
46 5.062204 2 C pz 10 -4.315239 1 C s
105 -3.850658 4 C s 178 3.725929 10 H s
39 3.489689 2 C s 110 3.319950 4 C px
44 -3.241855 2 C px 45 -3.003283 2 C py
Vector 56 Occ=0.000000D+00 E= 4.480492D-01
MO Center= -3.3D-01, -8.0D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.385092 2 C s 10 4.859972 1 C s
128 4.392758 5 H s 80 -4.297789 3 Cl s
110 4.119237 4 C px 138 -3.655619 6 H s
147 -3.016515 7 H s 112 -2.814307 4 C pz
127 2.262912 5 H s 137 -2.251279 6 H s
Vector 57 Occ=0.000000D+00 E= 4.544952D-01
MO Center= 3.4D-01, -3.0D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.021715 4 C s 43 -8.324816 2 C s
105 -4.675767 4 C s 39 3.930236 2 C s
64 -3.220013 3 Cl s 45 3.075603 2 C py
14 2.516586 1 C s 80 -2.273865 3 Cl s
111 2.117434 4 C py 148 -2.105395 7 H s
Vector 58 Occ=0.000000D+00 E= 4.776479D-01
MO Center= -1.3D-01, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.291513 4 C s 39 -6.015374 2 C s
10 5.541957 1 C s 43 -3.637245 2 C s
14 -2.907852 1 C s 64 2.823838 3 Cl s
109 -2.595807 4 C s 17 -2.197131 1 C pz
46 2.148537 2 C pz 101 -1.952327 4 C s
Vector 59 Occ=0.000000D+00 E= 4.916983D-01
MO Center= 2.8D-02, 1.6D-01, -9.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.989071 4 C s 10 6.616341 1 C s
43 -4.037468 2 C s 14 -3.119041 1 C s
80 3.042228 3 Cl s 39 -2.954583 2 C s
44 -1.960902 2 C px 6 -1.896530 1 C s
137 -1.721166 6 H s 16 -1.634757 1 C py
Vector 60 Occ=0.000000D+00 E= 4.959819D-01
MO Center= 2.8D-01, 8.2D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.702379 2 C s 14 3.264138 1 C s
10 -3.224604 1 C s 44 2.266639 2 C px
43 -2.011713 2 C s 77 -1.872956 3 Cl px
15 1.663095 1 C px 138 -1.545610 6 H s
158 1.253891 8 H s 148 1.142829 7 H s
Vector 61 Occ=0.000000D+00 E= 5.071742D-01
MO Center= -2.3D-01, 8.7D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.047062 2 C s 14 -10.979799 1 C s
39 -8.655373 2 C s 10 8.280523 1 C s
109 -7.667165 4 C s 46 7.397743 2 C pz
80 -5.815740 3 Cl s 44 -4.463251 2 C px
178 4.028060 10 H s 45 -2.656412 2 C py
Vector 62 Occ=0.000000D+00 E= 5.202860D-01
MO Center= 2.0D-03, -3.3D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.962561 2 C s 14 -11.811977 1 C s
80 -5.787803 3 Cl s 105 -4.151003 4 C s
44 -2.531829 2 C px 15 -2.426333 1 C px
109 2.226808 4 C s 177 -2.159063 10 H s
178 -1.995360 10 H s 64 1.789142 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.277995D-01
MO Center= 2.8D-01, -4.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.256931 2 C s 43 -7.616860 2 C s
109 6.046833 4 C s 14 -4.546693 1 C s
105 -3.718012 4 C s 45 2.804788 2 C py
44 -2.750780 2 C px 111 2.677291 4 C py
46 -2.474840 2 C pz 35 -2.456843 2 C s
Vector 64 Occ=0.000000D+00 E= 5.473223D-01
MO Center= 1.1D-03, -9.0D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.004551 4 C s 109 -4.060460 4 C s
138 2.877412 6 H s 43 2.492042 2 C s
110 -1.938394 4 C px 101 -1.862185 4 C s
46 -1.838762 2 C pz 168 1.806415 9 H s
16 1.746219 1 C py 112 1.667573 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542009D-01
MO Center= -2.5D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.270770 2 C s 10 -7.406585 1 C s
177 -3.323669 10 H s 14 3.257380 1 C s
35 -3.074605 2 C s 43 2.742596 2 C s
80 -2.313584 3 Cl s 6 2.138317 1 C s
158 -2.098303 8 H s 53 -1.866642 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.689100D-01
MO Center= -2.7D-01, -7.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.688464 4 C s 80 6.258853 3 Cl s
14 -5.855717 1 C s 10 -5.331181 1 C s
64 -3.095780 3 Cl s 127 3.101555 5 H s
167 2.354846 9 H s 137 2.225711 6 H s
46 -2.162412 2 C pz 101 1.945475 4 C s
Vector 67 Occ=0.000000D+00 E= 5.758385D-01
MO Center= -6.6D-01, -8.3D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.535410 2 C s 39 -7.412525 2 C s
14 -6.454194 1 C s 80 -3.708972 3 Cl s
109 -3.432191 4 C s 105 3.181057 4 C s
167 2.698232 9 H s 110 2.356086 4 C px
10 -2.169433 1 C s 12 1.926567 1 C py
Vector 68 Occ=0.000000D+00 E= 5.849081D-01
MO Center= -3.0D-01, -7.7D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.259039 1 C s 105 -3.564971 4 C s
43 3.465752 2 C s 128 -2.307184 5 H s
147 -2.297488 7 H s 137 2.269321 6 H s
168 2.179651 9 H s 6 -2.165874 1 C s
112 1.818867 4 C pz 44 1.783060 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952902D-01
MO Center= -7.7D-01, -1.8D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.894608 2 C s 14 -5.986215 1 C s
105 -3.873566 4 C s 10 -3.133558 1 C s
147 3.035834 7 H s 148 -2.594099 7 H s
12 -2.530402 1 C py 15 -2.113248 1 C px
44 -2.088843 2 C px 40 1.906666 2 C px
Vector 70 Occ=0.000000D+00 E= 6.108514D-01
MO Center= -8.0D-01, -4.7D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.158950 2 C s 14 6.066527 1 C s
80 -6.003075 3 Cl s 44 3.848661 2 C px
11 -2.885405 1 C px 157 -2.814708 8 H s
15 2.712863 1 C px 158 2.626257 8 H s
13 2.572948 1 C pz 35 -2.445473 2 C s
Vector 71 Occ=0.000000D+00 E= 6.151926D-01
MO Center= -6.2D-01, -3.0D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -4.606062 4 C s 39 4.494797 2 C s
157 -2.194018 8 H s 41 -1.701440 2 C py
109 -1.694829 4 C s 127 1.664014 5 H s
12 -1.628840 1 C py 11 -1.515503 1 C px
147 1.393124 7 H s 110 1.204434 4 C px
Vector 72 Occ=0.000000D+00 E= 6.183204D-01
MO Center= -3.8D-01, -3.2D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.261207 2 C s 109 -9.293166 4 C s
64 -3.878564 3 Cl s 39 3.750146 2 C s
10 -3.277668 1 C s 110 2.952478 4 C px
14 -2.834098 1 C s 167 -2.611326 9 H s
46 2.127412 2 C pz 11 -1.875845 1 C px
Vector 73 Occ=0.000000D+00 E= 6.360363D-01
MO Center= 4.5D-02, -5.1D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.224815 2 C s 14 -15.925594 1 C s
39 12.545658 2 C s 109 -10.311356 4 C s
10 -7.024269 1 C s 177 -5.988161 10 H s
64 -5.214883 3 Cl s 105 -4.228007 4 C s
15 -2.783791 1 C px 178 -2.674638 10 H s
Vector 74 Occ=0.000000D+00 E= 6.623563D-01
MO Center= 2.9D-01, -9.2D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.697778 2 C s 109 -9.387565 4 C s
10 6.131571 1 C s 110 4.982883 4 C px
46 4.732992 2 C pz 137 -4.064345 6 H s
80 -3.952615 3 Cl s 44 -3.589691 2 C px
64 -3.527187 3 Cl s 106 3.509087 4 C px
Vector 75 Occ=0.000000D+00 E= 6.708214D-01
MO Center= -4.6D-01, -4.4D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.551057 4 C s 43 -8.326552 2 C s
14 -8.264577 1 C s 10 -8.029658 1 C s
64 7.192218 3 Cl s 157 4.094866 8 H s
167 3.248841 9 H s 177 2.875031 10 H s
45 2.840908 2 C py 147 2.586741 7 H s
Vector 76 Occ=0.000000D+00 E= 6.959160D-01
MO Center= 4.6D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.384781 4 C s 80 9.588433 3 Cl s
39 -9.218178 2 C s 109 -8.977778 4 C s
10 -4.857266 1 C s 45 -4.792571 2 C py
107 4.620603 4 C py 41 4.481691 2 C py
43 -3.884344 2 C s 64 -3.044408 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.331598D-01
MO Center= -3.0D-01, -2.0D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.942255 2 C s 109 -12.471363 4 C s
80 -10.285856 3 Cl s 39 -9.292140 2 C s
14 5.295427 1 C s 105 4.959652 4 C s
46 4.638417 2 C pz 64 4.130619 3 Cl s
35 3.432703 2 C s 157 -3.440167 8 H s
Vector 78 Occ=0.000000D+00 E= 7.405417D-01
MO Center= -5.4D-01, -5.4D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.333335 2 C s 39 -15.954588 2 C s
14 -11.340787 1 C s 10 10.913093 1 C s
109 -8.016680 4 C s 40 4.448681 2 C px
35 4.265435 2 C s 11 3.258994 1 C px
105 3.169573 4 C s 58 2.608970 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.937137D-01
MO Center= -1.3D-01, -3.1D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.695042 2 C s 43 -10.617400 2 C s
14 8.339787 1 C s 10 -4.662426 1 C s
105 -3.879256 4 C s 35 -2.989007 2 C s
80 2.313162 3 Cl s 11 -1.990687 1 C px
64 -1.844508 3 Cl s 110 1.851808 4 C px
Vector 80 Occ=0.000000D+00 E= 8.124332D-01
MO Center= -3.4D-01, -6.7D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.865742 1 C s 39 3.860221 2 C s
43 -2.946516 2 C s 109 2.413880 4 C s
106 -2.377894 4 C px 105 -2.204691 4 C s
12 2.013913 1 C py 10 -1.897068 1 C s
136 1.879246 6 H s 147 -1.621252 7 H s
Vector 81 Occ=0.000000D+00 E= 8.543676D-01
MO Center= -3.9D-01, -3.5D-01, 3.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.598822 1 C s 14 -4.555745 1 C s
39 -4.484344 2 C s 43 4.009155 2 C s
105 -3.050503 4 C s 64 2.407532 3 Cl s
6 -1.733298 1 C s 11 1.405578 1 C px
110 -1.291261 4 C px 101 1.275291 4 C s
Vector 82 Occ=0.000000D+00 E= 8.703090D-01
MO Center= 1.4D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.492659 3 Cl s 43 7.422607 2 C s
39 -5.814602 2 C s 80 -4.762527 3 Cl s
63 -2.799293 3 Cl s 105 -2.257507 4 C s
90 -1.738586 3 Cl dxx 10 1.718917 1 C s
93 -1.504327 3 Cl dyy 35 1.487335 2 C s
Vector 83 Occ=0.000000D+00 E= 9.101909D-01
MO Center= -4.5D-01, -7.2D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.126300 2 C s 40 -1.599030 2 C px
106 1.584561 4 C px 136 -1.449123 6 H s
44 1.400016 2 C px 80 -1.396165 3 Cl s
41 1.197256 2 C py 109 -1.191653 4 C s
110 -1.150356 4 C px 128 -1.071599 5 H s
Vector 84 Occ=0.000000D+00 E= 9.590693D-01
MO Center= -2.8D-01, -1.1D+00, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.720737 2 C s 106 2.456054 4 C px
10 -2.074036 1 C s 40 -1.704771 2 C px
136 -1.299076 6 H s 44 1.004192 2 C px
14 0.970881 1 C s 110 -0.963075 4 C px
42 0.948574 2 C pz 109 -0.920629 4 C s
Vector 85 Occ=0.000000D+00 E= 9.733890D-01
MO Center= 2.6D-01, -1.1D+00, 1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.188723 2 C s 109 -6.349254 4 C s
10 -5.092488 1 C s 105 3.907314 4 C s
64 3.595433 3 Cl s 39 -3.061614 2 C s
42 -2.580946 2 C pz 80 -2.499761 3 Cl s
40 -1.680169 2 C px 6 1.626683 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010645D+00
MO Center= -4.9D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.504212 2 C pz 39 4.132283 2 C s
41 -3.188408 2 C py 40 -3.160113 2 C px
105 -3.136078 4 C s 176 2.634005 10 H s
43 -2.587609 2 C s 106 2.243788 4 C px
177 2.152218 10 H s 13 -1.811489 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.044378D+00
MO Center= -4.2D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.318141 2 C s 43 -4.035380 2 C s
10 -3.298244 1 C s 105 -3.032909 4 C s
64 2.806874 3 Cl s 14 2.457178 1 C s
46 -2.314903 2 C pz 41 -1.905531 2 C py
109 1.787595 4 C s 110 -1.723210 4 C px
Vector 88 Occ=0.000000D+00 E= 1.057634D+00
MO Center= 4.5D-02, -6.0D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.930837 3 Cl s 39 -5.369258 2 C s
14 -2.789360 1 C s 35 2.030733 2 C s
63 -1.967928 3 Cl s 58 1.492945 2 C dzz
177 1.479041 10 H s 41 -1.461904 2 C py
78 -1.269980 3 Cl py 109 -1.210844 4 C s
Vector 89 Occ=0.000000D+00 E= 1.086246D+00
MO Center= -6.5D-01, -5.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.531727 2 C s 105 -5.421539 4 C s
39 5.002096 2 C s 109 -1.976102 4 C s
12 -1.938199 1 C py 64 -1.915043 3 Cl s
101 1.634134 4 C s 107 -1.604686 4 C py
80 -1.586133 3 Cl s 106 1.282558 4 C px
Vector 90 Occ=0.000000D+00 E= 1.108007D+00
MO Center= -2.9D-01, -1.0D+00, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.449318 1 C s 109 -2.297070 4 C s
41 2.073894 2 C py 64 2.083308 3 Cl s
43 -2.030625 2 C s 105 1.954192 4 C s
12 -1.777766 1 C py 40 -1.773574 2 C px
39 -1.693895 2 C s 146 1.437403 7 H s
Vector 91 Occ=0.000000D+00 E= 1.160398D+00
MO Center= -9.8D-01, -3.7D-01, -4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.048737 1 C pz 42 -3.977154 2 C pz
10 3.239746 1 C s 39 -2.390668 2 C s
43 -2.171592 2 C s 14 1.864785 1 C s
166 1.777341 9 H s 64 1.689128 3 Cl s
41 -1.638406 2 C py 6 -1.528319 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186019D+00
MO Center= -9.3D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.442514 2 C s 39 7.011996 2 C s
14 -5.003762 1 C s 10 -4.398271 1 C s
64 -3.792150 3 Cl s 105 -3.274474 4 C s
109 -2.826279 4 C s 44 -2.414430 2 C px
27 2.142703 1 C dyy 6 2.057376 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201090D+00
MO Center= -4.5D-01, -7.7D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.495801 2 C s 109 -4.718119 4 C s
41 4.419969 2 C py 101 3.021946 4 C s
46 2.854545 2 C pz 105 -2.791003 4 C s
45 -2.620908 2 C py 119 2.607175 4 C dxx
10 -2.550164 1 C s 12 -2.513475 1 C py
Vector 94 Occ=0.000000D+00 E= 1.215815D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.784738 2 C s 10 -2.788612 1 C s
14 2.662030 1 C s 64 -2.659017 3 Cl s
42 2.512117 2 C pz 35 -1.830317 2 C s
6 1.388894 1 C s 41 -1.388756 2 C py
121 1.385375 4 C dxz 43 -1.318613 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237359D+00
MO Center= -4.9D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.788566 4 C s 43 -4.631582 2 C s
101 -3.721011 4 C s 10 -2.745383 1 C s
46 -2.715481 2 C pz 119 -2.630912 4 C dxx
124 -2.530209 4 C dzz 109 1.937057 4 C s
80 1.724349 3 Cl s 6 1.666955 1 C s
Vector 96 Occ=0.000000D+00 E= 1.271205D+00
MO Center= -3.4D-01, -8.5D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.478985 2 C s 105 -10.461162 4 C s
39 9.524413 2 C s 14 -4.923039 1 C s
107 -4.096777 4 C py 10 -3.631561 1 C s
80 -2.736323 3 Cl s 101 2.675139 4 C s
106 2.331078 4 C px 124 2.319790 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282308D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.778940 1 C s 105 -4.392126 4 C s
11 3.548293 1 C px 6 -3.353004 1 C s
29 -3.084051 1 C dzz 109 2.948101 4 C s
40 2.498892 2 C px 27 -2.364748 1 C dyy
157 -1.855850 8 H s 35 -1.616151 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316160D+00
MO Center= -1.2D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.355266 2 C px 43 -3.730645 2 C s
10 3.706814 1 C s 109 2.924335 4 C s
11 2.371375 1 C px 105 -2.340370 4 C s
107 -2.138175 4 C py 24 1.859297 1 C dxx
127 -1.759562 5 H s 110 -1.624186 4 C px
Vector 99 Occ=0.000000D+00 E= 1.335485D+00
MO Center= -8.4D-01, -5.0D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.323522 4 C s 43 -4.163751 2 C s
14 3.105608 1 C s 64 -2.951008 3 Cl s
41 2.878370 2 C py 80 2.767991 3 Cl s
107 2.352001 4 C py 44 2.299654 2 C px
10 -2.149722 1 C s 35 -2.122184 2 C s
Vector 100 Occ=0.000000D+00 E= 1.342539D+00
MO Center= -6.4D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.462588 2 C s 39 7.083557 2 C s
109 6.399742 4 C s 105 -4.992307 4 C s
10 2.758036 1 C s 14 2.622713 1 C s
41 -2.629275 2 C py 58 -2.500513 2 C dzz
35 -2.440639 2 C s 45 2.094119 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383679D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681626 1 C s 40 -2.634032 2 C px
39 -2.569813 2 C s 119 2.314660 4 C dxx
136 -2.174317 6 H s 101 1.990648 4 C s
43 -1.949055 2 C s 11 1.781960 1 C px
10 -1.663836 1 C s 122 1.579133 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403589D+00
MO Center= -3.3D-01, -4.8D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.299417 1 C s 6 3.095865 1 C s
39 -3.101984 2 C s 24 2.731223 1 C dxx
40 2.413695 2 C px 43 2.181323 2 C s
27 2.028604 1 C dyy 146 -1.972152 7 H s
29 1.692969 1 C dzz 57 1.643283 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432170D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.989906 2 C s 146 -2.930015 7 H s
10 -2.837986 1 C s 39 -2.823371 2 C s
101 2.606399 4 C s 119 2.431610 4 C dxx
14 -2.346593 1 C s 27 2.311011 1 C dyy
80 -2.321511 3 Cl s 41 2.234333 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452167D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.173521 2 C s 39 -6.193747 2 C s
109 -3.468884 4 C s 40 3.346305 2 C px
14 -3.171185 1 C s 6 2.837782 1 C s
56 2.732874 2 C dyy 29 2.634131 1 C dzz
24 2.612468 1 C dxx 35 2.562286 2 C s
Vector 105 Occ=0.000000D+00 E= 1.477760D+00
MO Center= -4.6D-01, -1.8D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.277183 2 C s 109 -6.845426 4 C s
39 6.402711 2 C s 177 -3.695925 10 H s
14 -3.534774 1 C s 80 -2.928288 3 Cl s
10 -2.234962 1 C s 28 -1.875006 1 C dyz
40 -1.601507 2 C px 26 1.501554 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485104D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.359514 2 C s 43 -5.480336 2 C s
10 -3.840416 1 C s 109 3.343443 4 C s
137 -2.893328 6 H s 106 2.279384 4 C px
35 -1.996545 2 C s 126 1.998945 5 H s
56 -1.847195 2 C dyy 120 -1.833341 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499283D+00
MO Center= -1.1D+00, -7.9D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.643765 4 C s 109 -5.018551 4 C s
39 -3.521074 2 C s 43 3.498939 2 C s
156 3.210138 8 H s 166 -3.123295 9 H s
28 2.727426 1 C dyz 35 2.687792 2 C s
13 -2.621120 1 C pz 101 -2.590016 4 C s
Vector 108 Occ=0.000000D+00 E= 1.508941D+00
MO Center= -4.3D-01, -7.1D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.955107 1 C s 43 -6.459599 2 C s
6 -4.198569 1 C s 29 -4.032626 1 C dzz
109 3.839095 4 C s 14 -3.197266 1 C s
166 2.856851 9 H s 24 -2.740493 1 C dxx
27 -2.734199 1 C dyy 80 2.205283 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528957D+00
MO Center= -3.9D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.622004 2 C s 10 8.948255 1 C s
39 -7.218352 2 C s 6 -4.499722 1 C s
14 -3.629787 1 C s 35 3.547473 2 C s
29 -3.430361 1 C dzz 105 3.438984 4 C s
58 3.039355 2 C dzz 80 -3.044903 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578287D+00
MO Center= -3.2D-01, -6.7D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.614406 4 C s 109 -4.905423 4 C s
14 2.785774 1 C s 26 -2.721239 1 C dxz
43 2.678151 2 C s 57 2.506520 2 C dyz
124 -2.462552 4 C dzz 122 -2.328500 4 C dyy
166 2.316387 9 H s 28 -2.115773 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.596111D+00
MO Center= -6.7D-01, -4.6D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.442530 2 C s 10 -9.828917 1 C s
43 -9.110313 2 C s 109 6.370850 4 C s
35 -4.504825 2 C s 58 -4.078125 2 C dzz
105 -4.082530 4 C s 56 -3.940785 2 C dyy
53 -3.758965 2 C dxx 157 2.673481 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619133D+00
MO Center= -7.0D-01, -3.6D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.744550 2 C s 105 -5.948649 4 C s
10 5.292092 1 C s 176 -3.658996 10 H s
55 -3.303436 2 C dxz 14 -3.221213 1 C s
26 -2.871681 1 C dxz 177 -2.777353 10 H s
80 -2.459011 3 Cl s 109 -2.380568 4 C s
Vector 113 Occ=0.000000D+00 E= 1.633979D+00
MO Center= -1.1D+00, -2.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.869891 2 C s 14 9.907831 1 C s
43 -7.542324 2 C s 35 -5.593516 2 C s
105 -5.471715 4 C s 58 -4.605043 2 C dzz
176 3.901946 10 H s 6 3.693610 1 C s
56 -3.518077 2 C dyy 53 -3.158316 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.729879D+00
MO Center= -2.5D-01, -7.5D-01, -3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.998090 3 Cl s 136 -5.381401 6 H s
119 4.598535 4 C dxx 10 4.416964 1 C s
109 4.428768 4 C s 101 3.415527 4 C s
27 -3.157832 1 C dyy 6 -3.110292 1 C s
176 2.912005 10 H s 80 -2.844561 3 Cl s
Vector 115 Occ=0.000000D+00 E= 1.761778D+00
MO Center= -1.9D-01, -4.8D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.096345 2 C s 14 4.797975 1 C s
80 -4.621601 3 Cl s 126 -4.289574 5 H s
6 3.774752 1 C s 54 3.591026 2 C dxy
64 3.262312 3 Cl s 123 -3.169171 4 C dyz
101 2.905840 4 C s 53 -2.811875 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830922D+00
MO Center= 2.7D-01, 3.8D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.541645 3 Cl s 39 -5.853051 2 C s
80 -5.288840 3 Cl s 90 -4.399592 3 Cl dxx
93 -4.399307 3 Cl dyy 95 -4.410934 3 Cl dzz
35 3.081715 2 C s 53 2.873269 2 C dxx
136 2.516611 6 H s 101 -2.486705 4 C s
Vector 117 Occ=0.000000D+00 E= 2.352929D+00
MO Center= 3.6D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.067817 4 C s 74 -1.587392 3 Cl px
14 -1.553003 1 C s 71 1.426864 3 Cl px
43 -1.371957 2 C s 75 1.281287 3 Cl py
72 -1.148553 3 Cl py 77 0.935645 3 Cl px
78 -0.817192 3 Cl py 44 -0.704141 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370398D+00
MO Center= 4.4D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.557714 2 C s 39 -2.721543 2 C s
76 1.568617 3 Cl pz 73 -1.410944 3 Cl pz
80 -1.267784 3 Cl s 74 -1.236197 3 Cl px
109 -1.195421 4 C s 14 -1.146844 1 C s
10 1.093183 1 C s 71 1.094702 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.453966D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.356725 2 C s 39 2.972672 2 C s
14 -2.293615 1 C s 105 -1.875563 4 C s
10 -1.851741 1 C s 109 -1.418539 4 C s
85 1.167367 3 Cl dxy 6 0.842679 1 C s
176 -0.763177 10 H s 46 0.734356 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474877D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.132002 2 C s 105 -1.921659 4 C s
109 -1.790723 4 C s 10 1.664618 1 C s
14 1.193909 1 C s 80 -0.971093 3 Cl s
107 -0.909917 4 C py 46 0.836981 2 C pz
40 0.818138 2 C px 86 -0.805247 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484993D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.063819 3 Cl s 75 1.488033 3 Cl py
109 -1.340547 4 C s 39 1.273042 2 C s
42 1.278611 2 C pz 76 1.250284 3 Cl pz
72 -1.111687 3 Cl py 45 -1.091793 2 C py
73 -0.917308 3 Cl pz 46 -0.861128 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534776D+00
MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.692729 2 C s 40 -1.521798 2 C px
10 -1.409191 1 C s 86 1.125945 3 Cl dxz
101 1.092737 4 C s 156 1.043857 8 H s
126 -1.028109 5 H s 136 -1.021811 6 H s
43 1.012907 2 C s 92 -0.912721 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581765D+00
MO Center= 3.7D-01, 6.5D-01, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.838391 2 C s 43 -2.840858 2 C s
14 2.731864 1 C s 109 1.694267 4 C s
41 -1.210250 2 C py 46 1.169637 2 C pz
80 -0.984076 3 Cl s 105 -0.926233 4 C s
177 0.929563 10 H s 126 0.908755 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646910D+00
MO Center= -1.0D+00, -2.2D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903311 2 C s 176 2.747149 10 H s
39 -2.732477 2 C s 146 -2.628106 7 H s
109 -2.402088 4 C s 156 2.205753 8 H s
13 -1.948869 1 C pz 42 1.697802 2 C pz
166 -1.459035 9 H s 14 -1.387167 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732435D+00
MO Center= 1.3D-01, 3.9D-02, 5.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.775632 3 Cl s 43 -3.426902 2 C s
39 -2.790392 2 C s 136 -2.184677 6 H s
14 2.010462 1 C s 166 1.611220 9 H s
94 1.325072 3 Cl dyz 42 -1.309278 2 C pz
90 -1.162570 3 Cl dxx 88 -1.066066 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746815D+00
MO Center= -8.8D-02, -3.9D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.100145 3 Cl s 109 4.406039 4 C s
43 -3.202191 2 C s 136 2.542777 6 H s
166 -2.494900 9 H s 39 -2.175981 2 C s
41 -1.567509 2 C py 63 -1.553277 3 Cl s
126 1.470080 5 H s 45 1.452979 2 C py
Vector 127 Occ=0.000000D+00 E= 2.774613D+00
MO Center= 1.7D-01, -1.4D+00, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.598074 5 H s 14 1.655426 1 C s
109 1.531744 4 C s 128 -1.447397 5 H s
108 -1.382622 4 C pz 166 1.260780 9 H s
125 -1.217091 5 H s 43 -1.096415 2 C s
101 -1.101448 4 C s 44 1.095019 2 C px
Vector 128 Occ=0.000000D+00 E= 2.844078D+00
MO Center= -2.7D-01, -6.5D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.332506 7 H s 10 2.229971 1 C s
136 1.972462 6 H s 14 -1.925690 1 C s
101 -1.320074 4 C s 12 1.305471 1 C py
39 -1.211102 2 C s 43 1.215569 2 C s
176 -0.960736 10 H s 119 -0.900606 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.863582D+00
MO Center= 3.2D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.453354 2 C s 136 2.425732 6 H s
176 2.296367 10 H s 126 -1.979592 5 H s
106 -1.869956 4 C px 146 -1.710599 7 H s
110 1.521386 4 C px 12 1.471916 1 C py
166 1.437987 9 H s 138 -1.230905 6 H s
Vector 130 Occ=0.000000D+00 E= 2.929024D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.525433 10 H s 42 2.066952 2 C pz
156 -1.676580 8 H s 41 -1.643484 2 C py
136 -1.621570 6 H s 35 -1.475508 2 C s
178 -1.461179 10 H s 46 -1.403820 2 C pz
106 1.375003 4 C px 184 1.296912 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972344D+00
MO Center= -6.3D-01, -7.9D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654269 1 C s 43 -5.451495 2 C s
166 3.051531 9 H s 156 2.760515 8 H s
136 2.226784 6 H s 10 -2.160049 1 C s
101 -2.069812 4 C s 6 -1.838455 1 C s
109 1.759899 4 C s 126 1.754642 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036540D+00
MO Center= -4.2D-01, -7.2D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.594656 8 H s 10 2.426393 1 C s
126 2.052905 5 H s 105 -1.481706 4 C s
106 1.111629 4 C px 166 -1.110762 9 H s
123 0.982258 4 C dyz 36 0.876348 2 C px
43 0.876878 2 C s 164 0.859676 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139165D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.502397 7 H s 136 1.897023 6 H s
105 -1.694959 4 C s 109 1.409774 4 C s
43 -1.390652 2 C s 12 -1.281084 1 C py
10 -1.029653 1 C s 120 0.794494 4 C dxy
126 0.787521 5 H s 25 0.724568 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.202340D+00
MO Center= -8.9D-01, -6.1D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.347268 2 C s 166 -2.106079 9 H s
176 1.559654 10 H s 42 1.276046 2 C pz
28 1.241059 1 C dyz 13 -1.145490 1 C pz
156 1.094526 8 H s 40 -0.972138 2 C px
80 -0.965107 3 Cl s 26 0.869178 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238392D+00
MO Center= -9.2D-01, -5.2D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.289301 2 C s 109 -1.860348 4 C s
39 -1.759585 2 C s 156 1.679726 8 H s
14 -1.510700 1 C s 146 -1.368874 7 H s
26 1.098693 1 C dxz 176 -0.966458 10 H s
40 0.908669 2 C px 58 0.816859 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.271573D+00
MO Center= 1.4D-01, -1.3D+00, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.082189 5 H s 105 1.920092 4 C s
43 -1.604079 2 C s 10 1.541124 1 C s
166 -1.309526 9 H s 121 -1.274891 4 C dxz
156 -1.050596 8 H s 115 1.022465 4 C dxz
123 -0.937869 4 C dyz 146 -0.938373 7 H s
Vector 137 Occ=0.000000D+00 E= 3.288596D+00
MO Center= 2.1D-01, -1.3D+00, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.305529 1 C s 39 -1.663402 2 C s
120 -1.663947 4 C dxy 109 1.619092 4 C s
40 1.563498 2 C px 166 -1.078437 9 H s
114 1.021031 4 C dxy 123 0.927649 4 C dyz
127 -0.853501 5 H s 53 0.838779 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.349897D+00
MO Center= 2.2D-01, -9.5D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.230782 2 C s 109 -1.807737 4 C s
42 -1.641370 2 C pz 35 1.599922 2 C s
39 -1.514207 2 C s 64 1.474368 3 Cl s
80 -1.453249 3 Cl s 41 -1.434732 2 C py
156 1.422091 8 H s 10 -1.313190 1 C s
Vector 139 Occ=0.000000D+00 E= 3.400370D+00
MO Center= -8.9D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.998421 4 C s 10 -3.243679 1 C s
41 1.427761 2 C py 6 1.333086 1 C s
109 -1.287523 4 C s 137 1.270034 6 H s
120 -1.216227 4 C dxy 29 1.175418 1 C dzz
107 1.100154 4 C py 106 -1.082683 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419186D+00
MO Center= -6.8D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.230761 1 C s 39 -3.157651 2 C s
43 -3.055149 2 C s 11 2.446125 1 C px
126 -2.137339 5 H s 40 2.054263 2 C px
109 2.008641 4 C s 6 -1.722468 1 C s
101 1.555582 4 C s 146 1.554187 7 H s
Vector 141 Occ=0.000000D+00 E= 3.446417D+00
MO Center= -6.8D-03, -6.5D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.891907 2 C s 6 -1.657691 1 C s
156 1.650315 8 H s 35 1.558286 2 C s
146 1.450073 7 H s 109 -1.408189 4 C s
53 1.349718 2 C dxx 57 -1.222572 2 C dyz
27 -1.188106 1 C dyy 64 1.113009 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.508402D+00
MO Center= -7.3D-01, -5.4D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.905726 2 C s 109 -2.302858 4 C s
136 -1.998986 6 H s 41 1.962793 2 C py
42 -1.941220 2 C pz 101 1.855338 4 C s
176 -1.628522 10 H s 119 1.330120 4 C dxx
126 -1.316359 5 H s 40 -1.110220 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524414D+00
MO Center= -3.7D-01, -5.2D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.754446 2 C s 10 -2.954432 1 C s
40 -2.561162 2 C px 11 -2.041107 1 C px
105 -2.003212 4 C s 43 -1.844315 2 C s
101 1.558288 4 C s 14 1.426192 1 C s
24 -1.268627 1 C dxx 126 -1.270807 5 H s
Vector 144 Occ=0.000000D+00 E= 3.535730D+00
MO Center= -9.9D-01, -3.5D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.739879 1 C s 42 1.678614 2 C pz
176 1.563831 10 H s 57 1.444046 2 C dyz
12 -1.319571 1 C py 25 -1.272955 1 C dxy
13 -1.258239 1 C pz 11 1.228698 1 C px
41 1.215430 2 C py 28 1.204224 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.560681D+00
MO Center= -7.6D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.529056 4 C s 109 -2.006509 4 C s
40 -1.702206 2 C px 156 -1.677360 8 H s
57 -1.603308 2 C dyz 41 1.536907 2 C py
107 1.501537 4 C py 9 1.488325 1 C pz
39 -1.467891 2 C s 176 -1.443974 10 H s
Vector 146 Occ=0.000000D+00 E= 3.588284D+00
MO Center= -3.0D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.919702 2 C s 109 2.652722 4 C s
105 -2.414398 4 C s 43 -1.869199 2 C s
41 -1.786088 2 C py 42 1.643115 2 C pz
106 1.507072 4 C px 102 1.293759 4 C px
45 1.284142 2 C py 176 1.269813 10 H s
Vector 147 Occ=0.000000D+00 E= 3.633678D+00
MO Center= -6.6D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.109527 4 C s 39 2.929557 2 C s
54 -2.482690 2 C dxy 43 2.339190 2 C s
55 2.167075 2 C dxz 107 -2.156366 4 C py
25 -1.474328 1 C dxy 103 -1.330724 4 C py
80 -1.305842 3 Cl s 14 -1.159025 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660400D+00
MO Center= -4.3D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.308015 2 C s 176 -3.549421 10 H s
6 3.134690 1 C s 156 -2.771269 8 H s
166 -2.401258 9 H s 14 -2.301502 1 C s
35 2.196639 2 C s 29 2.048163 1 C dzz
40 1.925702 2 C px 55 -1.819632 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688053D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.194270 8 H s 9 2.959867 1 C pz
166 2.591047 9 H s 13 2.383644 1 C pz
28 -2.164918 1 C dyz 43 2.093436 2 C s
176 1.945632 10 H s 57 1.899677 2 C dyz
146 1.704960 7 H s 27 -1.673251 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.711984D+00
MO Center= -6.7D-01, -4.7D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.426248 2 C s 126 -2.840993 5 H s
146 2.773694 7 H s 8 -2.450573 1 C py
166 -2.323251 9 H s 109 -2.057670 4 C s
101 1.721398 4 C s 12 -1.653621 1 C py
25 1.620763 1 C dxy 28 1.433744 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.723057D+00
MO Center= -3.9D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.466127 2 C s 14 -3.223506 1 C s
109 -3.045988 4 C s 136 -2.690701 6 H s
101 2.666271 4 C s 119 2.357096 4 C dxx
176 -2.159728 10 H s 58 1.907224 2 C dzz
39 -1.677603 2 C s 146 -1.674032 7 H s
Vector 152 Occ=0.000000D+00 E= 3.808746D+00
MO Center= -1.4D+00, -5.7D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.544312 7 H s 120 -1.374861 4 C dxy
54 -1.302456 2 C dxy 136 -1.267420 6 H s
102 1.136445 4 C px 126 0.947450 5 H s
119 0.921070 4 C dxx 123 0.901902 4 C dyz
8 -0.844549 1 C py 27 -0.771850 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.835091D+00
MO Center= -4.9D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.532952 6 H s 102 2.382297 4 C px
120 -2.115408 4 C dxy 146 2.004083 7 H s
123 1.754049 4 C dyz 126 1.659353 5 H s
119 1.537593 4 C dxx 39 -1.476472 2 C s
109 -1.455560 4 C s 54 -1.273606 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.931771D+00
MO Center= -4.2D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.942374 2 C s 25 -0.785959 1 C dxy
176 -0.772133 10 H s 109 -0.727514 4 C s
14 -0.721887 1 C s 129 0.579538 5 H px
39 0.573531 2 C s 136 0.564451 6 H s
8 0.555017 1 C py 102 -0.528193 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963776D+00
MO Center= 3.6D-01, -1.5D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.698193 1 C s 43 -2.627113 2 C s
15 0.864607 1 C px 105 0.811363 4 C s
44 0.768324 2 C px 11 -0.656837 1 C px
136 -0.650753 6 H s 57 0.639010 2 C dyz
140 0.632002 6 H py 143 -0.589835 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974074D+00
MO Center= 8.6D-01, -1.8D+00, -8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.931282 2 C s 39 1.766857 2 C s
10 -0.972598 1 C s 141 0.918453 6 H pz
80 -0.902563 3 Cl s 109 -0.854135 4 C s
64 -0.807848 3 Cl s 144 -0.811671 6 H pz
108 0.727991 4 C pz 127 -0.614335 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983766D+00
MO Center= -5.9D-01, -1.0D+00, -4.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.120024 2 C s 109 -1.702383 4 C s
14 1.523146 1 C s 46 1.438450 2 C pz
80 -1.415049 3 Cl s 11 -1.303115 1 C px
136 -1.234276 6 H s 110 1.124327 4 C px
39 -1.080612 2 C s 176 0.996637 10 H s
Vector 158 Occ=0.000000D+00 E= 4.041411D+00
MO Center= -1.0D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.251276 6 H s 42 1.232305 2 C pz
39 1.162843 2 C s 176 1.058347 10 H s
105 -0.884410 4 C s 119 -0.873677 4 C dxx
177 0.825160 10 H s 35 -0.805191 2 C s
64 -0.779716 3 Cl s 146 -0.740550 7 H s
Vector 159 Occ=0.000000D+00 E= 4.057232D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.434028 1 C s 43 -1.907174 2 C s
11 -1.267535 1 C px 39 -1.259744 2 C s
105 1.160127 4 C s 44 1.007525 2 C px
147 -0.910891 7 H s 126 -0.869903 5 H s
64 0.847446 3 Cl s 6 0.842791 1 C s
Vector 160 Occ=0.000000D+00 E= 4.094067D+00
MO Center= -2.4D-01, -3.4D-01, -9.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.367156 2 C s 43 -1.983049 2 C s
105 -1.762637 4 C s 14 1.374797 1 C s
41 -1.372231 2 C py 40 -1.066441 2 C px
64 0.919784 3 Cl s 35 -0.842464 2 C s
10 -0.723998 1 C s 53 -0.711862 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.106113D+00
MO Center= -2.9D-01, -7.9D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.789469 2 C s 105 -1.336441 4 C s
107 -1.190773 4 C py 101 1.090164 4 C s
119 0.897361 4 C dxx 13 0.886831 1 C pz
136 -0.755984 6 H s 157 -0.731206 8 H s
14 0.652963 1 C s 166 0.616285 9 H s
Vector 162 Occ=0.000000D+00 E= 4.135696D+00
MO Center= -2.9D-01, -7.2D-02, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.062219 4 C s 41 1.455435 2 C py
42 -1.145461 2 C pz 10 -0.940990 1 C s
182 0.935575 10 H px 179 -0.893374 10 H px
39 -0.872993 2 C s 40 -0.872360 2 C px
107 0.876720 4 C py 46 -0.775125 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145314D+00
MO Center= -1.4D+00, -2.1D-01, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.986346 1 C s 13 0.965349 1 C pz
28 0.861042 1 C dyz 40 0.854865 2 C px
12 0.835884 1 C py 39 -0.821728 2 C s
41 -0.785807 2 C py 160 0.736842 8 H py
163 -0.735781 8 H py 151 0.705946 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.182709D+00
MO Center= -8.5D-01, -1.1D+00, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.071280 2 C s 105 -1.729548 4 C s
107 -1.315619 4 C py 10 -1.259046 1 C s
12 1.223634 1 C py 106 1.001506 4 C px
41 -0.933008 2 C py 136 -0.909280 6 H s
43 0.824493 2 C s 119 0.826573 4 C dxx
Vector 165 Occ=0.000000D+00 E= 4.261348D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.035523 2 C s 105 -3.098871 4 C s
136 1.949336 6 H s 126 1.905310 5 H s
43 1.751762 2 C s 121 1.736859 4 C dxz
103 1.492730 4 C py 10 -1.337822 1 C s
11 -1.177815 1 C px 37 1.109876 2 C py
Vector 166 Occ=0.000000D+00 E= 4.296976D+00
MO Center= -1.5D+00, -4.9D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.259097 2 C s 10 2.239613 1 C s
64 -1.948702 3 Cl s 14 1.823674 1 C s
109 -1.699194 4 C s 136 1.399486 6 H s
40 -1.200408 2 C px 119 -1.187291 4 C dxx
156 -1.175761 8 H s 7 -1.077769 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533920D+00
MO Center= -3.2D-01, -8.4D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.415845 2 C s 80 -3.120813 3 Cl s
14 2.273406 1 C s 109 -1.590581 4 C s
64 1.352928 3 Cl s 177 -1.300112 10 H s
46 1.011163 2 C pz 6 0.969277 1 C s
157 -0.926962 8 H s 126 -0.837298 5 H s
Vector 168 Occ=0.000000D+00 E= 4.606397D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.250424 3 Cl s 63 6.868709 3 Cl s
90 -4.359818 3 Cl dxx 93 -4.316914 3 Cl dyy
95 -4.291412 3 Cl dzz 62 -3.715900 3 Cl s
109 3.439616 4 C s 84 -3.228849 3 Cl dxx
87 -3.231113 3 Cl dyy 89 -3.240312 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804612D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.550900 2 C px 43 -1.421318 2 C s
7 1.339434 1 C px 103 -1.208849 4 C py
40 1.145879 2 C px 64 -1.067073 3 Cl s
80 0.967400 3 Cl s 37 -0.945481 2 C py
24 0.897638 1 C dxx 6 0.891555 1 C s
Vector 170 Occ=0.000000D+00 E= 4.917022D+00
MO Center= 4.6D-01, -1.7D+00, -4.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.385916 2 C s 110 1.023086 4 C px
127 1.017211 5 H s 137 -0.978057 6 H s
102 -0.969122 4 C px 14 -0.932403 1 C s
114 0.907387 4 C dxy 109 -0.829500 4 C s
104 0.812148 4 C pz 103 -0.723919 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961806D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.606094 2 C s 14 -1.785421 1 C s
177 -1.187658 10 H s 37 -1.028988 2 C py
56 0.991920 2 C dyy 38 0.899037 2 C pz
109 -0.898843 4 C s 101 -0.893458 4 C s
103 -0.882040 4 C py 178 -0.881255 10 H s
Vector 172 Occ=0.000000D+00 E= 5.029636D+00
MO Center= -1.7D+00, -6.5D-01, -5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.445877 1 C pz 166 1.258992 9 H s
22 -1.150699 1 C dyz 55 1.019994 2 C dxz
126 -0.933518 5 H s 64 -0.924869 3 Cl s
176 0.922302 10 H s 43 -0.866292 2 C s
156 -0.850719 8 H s 20 -0.843583 1 C dxz
Vector 173 Occ=0.000000D+00 E= 5.047015D+00
MO Center= -1.6D+00, -3.8D-03, -5.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664613 2 C s 109 -2.486804 4 C s
8 1.446606 1 C py 146 -1.274169 7 H s
54 1.081747 2 C dxy 39 -0.992771 2 C s
150 0.919550 7 H py 19 -0.865550 1 C dxy
14 -0.784532 1 C s 9 -0.669854 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662572D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354185 4 C s 105 5.085594 4 C s
39 4.563825 2 C s 43 -3.380370 2 C s
113 -2.888475 4 C dxx 116 -2.891977 4 C dyy
118 -2.884523 4 C dzz 35 2.520907 2 C s
119 -2.110402 4 C dxx 124 -2.077135 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.786053D+00
MO Center= -6.7D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.789267 2 C s 6 4.770698 1 C s
10 4.029241 1 C s 35 3.960753 2 C s
105 -3.534761 4 C s 43 -3.155233 2 C s
47 -2.240712 2 C dxx 18 -2.210486 1 C dxx
52 -2.198403 2 C dzz 21 -2.174616 1 C dyy
Vector 176 Occ=0.000000D+00 E= 8.822422D+00
MO Center= -8.1D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.654348 1 C s 39 -6.207450 2 C s
6 4.513245 1 C s 35 -3.264916 2 C s
105 3.124191 4 C s 21 -2.391505 1 C dyy
23 -2.390916 1 C dzz 18 -2.319593 1 C dxx
29 -2.126230 1 C dzz 27 -2.109251 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441445D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024024 3 Cl s 63 4.807626 3 Cl s
61 -3.154023 3 Cl s 84 -2.580594 3 Cl dxx
87 -2.582947 3 Cl dyy 89 -2.582830 3 Cl dzz
90 -2.009670 3 Cl dxx 93 -1.996066 3 Cl dyy
95 -1.995945 3 Cl dzz 80 -1.475871 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613372D+01
MO Center= 4.8D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.448918 3 Cl pz 67 -2.427914 3 Cl pz
69 2.408741 3 Cl py 66 2.388011 3 Cl py
43 -1.779940 2 C s 73 1.745034 3 Cl pz
72 -1.714591 3 Cl py 109 1.196224 4 C s
76 -0.954931 3 Cl pz 75 0.937446 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615650D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.225606 3 Cl px 65 3.198464 3 Cl px
71 -2.299904 3 Cl px 74 1.260172 3 Cl px
70 -1.102615 3 Cl pz 67 -1.093503 3 Cl pz
73 0.788430 3 Cl pz 39 0.608350 2 C s
69 -0.590506 3 Cl py 66 -0.585693 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722491D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.484493 3 Cl py 69 2.480743 3 Cl py
67 2.246282 3 Cl pz 70 2.242743 3 Cl pz
39 2.031634 2 C s 72 -1.928608 3 Cl py
73 -1.746144 3 Cl pz 75 1.395896 3 Cl py
43 -1.377590 2 C s 76 1.271129 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457375D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.174205 4 C s 101 5.684818 4 C s
39 5.062249 2 C s 97 -4.057281 4 C s
43 -3.421970 2 C s 116 -2.458664 4 C dyy
118 -2.453626 4 C dzz 113 -2.425758 4 C dxx
96 2.307184 4 C s 14 2.280958 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496388D+01
MO Center= -1.2D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.237196 1 C s 6 5.415733 1 C s
39 4.415195 2 C s 2 -4.061416 1 C s
105 -3.046523 4 C s 18 -2.485557 1 C dxx
24 -2.480465 1 C dxx 21 -2.451267 1 C dyy
23 -2.461465 1 C dzz 27 -2.384714 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535395D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.222272 2 C s 10 -5.762060 1 C s
105 -4.525124 4 C s 35 3.949308 2 C s
31 -3.821439 2 C s 43 -3.647598 2 C s
58 -2.952219 2 C dzz 56 -2.831671 2 C dyy
53 -2.815346 2 C dxx 109 2.631476 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214155D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764404 3 Cl s
59 -1.555376 3 Cl s 64 1.153356 3 Cl s
63 1.091765 3 Cl s 62 0.778533 3 Cl s
84 -0.619391 3 Cl dxx 87 -0.619922 3 Cl dyy
89 -0.619861 3 Cl dzz 90 -0.455950 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061632D+01
MO Center= -4.3D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072295 2 C s 43 -0.026642 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056301D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052647 4 C s 101 0.034191 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054746D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453582 1 C s
10 0.052926 1 C s 6 0.030871 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794183D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615771 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025671 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517420D+00
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.907493 3 Cl pz 66 0.724859 3 Cl py
65 0.428814 3 Cl px 70 0.245990 3 Cl pz
69 0.196494 3 Cl py 68 0.116237 3 Cl px
73 0.033906 3 Cl pz 72 0.027449 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512632D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934515 3 Cl px 67 -0.729413 3 Cl pz
66 0.360372 3 Cl py 68 0.253216 3 Cl px
70 -0.197638 3 Cl pz 69 0.097648 3 Cl py
71 0.033700 3 Cl px 73 -0.026332 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512342D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.937295 3 Cl py 65 -0.691296 3 Cl px
67 -0.422592 3 Cl pz 69 0.253967 3 Cl py
68 -0.187307 3 Cl px 70 -0.114498 3 Cl pz
72 0.034162 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564000D-01
MO Center= 4.2D-02, 1.3D-01, 2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428418 3 Cl s 35 0.320935 2 C s
62 -0.250812 3 Cl s 6 0.160849 1 C s
64 0.143787 3 Cl s 61 -0.130835 3 Cl s
101 0.128970 4 C s 31 -0.110927 2 C s
80 0.095248 3 Cl s 105 0.074124 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472018D-01
MO Center= -2.4D-01, 1.6D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486617 3 Cl s 62 -0.284713 3 Cl s
6 -0.271170 1 C s 64 0.200816 3 Cl s
35 -0.173787 2 C s 61 -0.148549 3 Cl s
101 -0.124597 4 C s 2 0.095884 1 C s
80 0.086790 3 Cl s 10 -0.078778 1 C s
Vector 11 Occ=1.000000D+00 E=-7.744383D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321139 4 C s 6 0.299349 1 C s
105 -0.151714 4 C s 35 -0.122602 2 C s
10 0.119244 1 C s 97 0.117677 4 C s
63 0.109843 3 Cl s 2 -0.105859 1 C s
36 -0.098277 2 C px 96 0.077643 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626132D-01
MO Center= 8.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306308 2 C s 101 -0.234147 4 C s
63 -0.142735 3 Cl s 6 -0.130865 1 C s
105 -0.119548 4 C s 176 0.115222 10 H s
126 -0.110750 5 H s 175 0.109794 10 H s
31 -0.094318 2 C s 125 -0.093315 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567268D-01
MO Center= -5.5D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.219401 2 C s 136 0.166177 6 H s
102 0.163852 4 C px 38 -0.149455 2 C pz
98 0.119121 4 C px 135 0.116376 6 H s
9 -0.108149 1 C pz 42 -0.107219 2 C pz
146 0.101366 7 H s 176 0.099529 10 H s
Vector 14 Occ=1.000000D+00 E=-5.173092D-01
MO Center= -7.8D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192098 1 C py 166 -0.169305 9 H s
37 0.156697 2 C py 4 0.131303 1 C py
64 -0.125573 3 Cl s 165 -0.125265 9 H s
74 -0.123589 3 Cl px 76 -0.121930 3 Cl pz
12 0.119875 1 C py 9 0.108390 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.018274D-01
MO Center= -3.7D-01, -9.1D-01, -7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176557 5 H s 156 -0.150070 8 H s
103 -0.146932 4 C py 36 -0.144911 2 C px
9 -0.139190 1 C pz 125 0.125355 5 H s
7 0.123705 1 C px 75 0.118807 3 Cl py
38 -0.105762 2 C pz 155 -0.105149 8 H s
Vector 16 Occ=1.000000D+00 E=-4.487023D-01
MO Center= -2.4D-01, -6.0D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.197944 2 C px 7 0.182981 1 C px
40 -0.156726 2 C px 102 0.156788 4 C px
136 0.153117 6 H s 32 -0.127392 2 C px
146 -0.126971 7 H s 106 0.125125 4 C px
3 0.122060 1 C px 75 0.117188 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.443017D-01
MO Center= -8.0D-01, -3.3D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.163040 8 H s 43 -0.155471 2 C s
8 0.152759 1 C py 76 0.143577 3 Cl pz
9 -0.140378 1 C pz 37 -0.139666 2 C py
146 0.135491 7 H s 12 0.123691 1 C py
155 -0.120882 8 H s 176 -0.119267 10 H s
Vector 18 Occ=1.000000D+00 E=-4.249379D-01
MO Center= -4.2D-01, 1.4D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.243726 3 Cl py 76 0.199345 3 Cl pz
66 -0.155714 3 Cl py 166 -0.156283 9 H s
38 -0.145824 2 C pz 42 -0.132429 2 C pz
64 0.132213 3 Cl s 9 0.130983 1 C pz
37 -0.127238 2 C py 67 -0.127539 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587431D-01
MO Center= 4.1D-01, 7.6D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.338629 3 Cl py 74 -0.305612 3 Cl px
76 -0.278449 3 Cl pz 78 0.238752 3 Cl py
77 -0.213222 3 Cl px 66 -0.207516 3 Cl py
43 0.198107 2 C s 79 -0.191123 3 Cl pz
65 0.187491 3 Cl px 67 0.171249 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555889D-01
MO Center= 3.6D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.422308 3 Cl px 77 0.294626 3 Cl px
76 -0.292809 3 Cl pz 65 -0.259307 3 Cl px
79 -0.208240 3 Cl pz 71 0.197262 3 Cl px
67 0.179345 3 Cl pz 75 0.137869 3 Cl py
73 -0.136318 3 Cl pz 176 -0.130206 10 H s
Vector 21 Occ=0.000000D+00 E=-5.715051D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.804475 2 C s 109 -0.752767 4 C s
80 -0.709077 3 Cl s 105 -0.559917 4 C s
46 0.443332 2 C pz 110 0.336672 4 C px
108 0.331959 4 C pz 39 0.319689 2 C s
112 0.224605 4 C pz 127 0.215708 5 H s
Vector 22 Occ=0.000000D+00 E=-9.928026D-04
MO Center= -7.1D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.829419 1 C s 43 -2.147813 2 C s
109 1.837381 4 C s 178 -1.336849 10 H s
168 -1.263241 9 H s 148 -1.030412 7 H s
44 0.861482 2 C px 138 -0.808569 6 H s
158 -0.809946 8 H s 46 -0.756704 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.609022D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237758 2 C s 14 -4.286017 1 C s
178 -3.147223 10 H s 158 1.673823 8 H s
128 1.563527 5 H s 138 -0.992823 6 H s
45 0.772017 2 C py 168 0.745183 9 H s
46 -0.693171 2 C pz 110 0.573547 4 C px
Vector 24 Occ=0.000000D+00 E= 1.867262D-02
MO Center= 4.9D-02, -1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.314448 1 C s 138 2.519091 6 H s
148 -2.197276 7 H s 43 -1.910282 2 C s
128 1.394701 5 H s 109 -1.253858 4 C s
110 -1.000143 4 C px 178 -0.959156 10 H s
46 -0.811781 2 C pz 16 0.659707 1 C py
Vector 25 Occ=0.000000D+00 E= 3.298010D-02
MO Center= -1.7D+00, -9.2D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.961846 9 H s 43 2.528684 2 C s
158 -2.203336 8 H s 148 -1.989071 7 H s
80 -1.589930 3 Cl s 16 0.965472 1 C py
17 0.959197 1 C pz 109 0.823181 4 C s
45 0.560140 2 C py 46 0.551867 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.244037D-02
MO Center= -6.8D-02, -8.8D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.986005 2 C s 138 4.557251 6 H s
14 -4.226323 1 C s 109 -4.189785 4 C s
178 -3.802288 10 H s 128 -3.509487 5 H s
148 2.510624 7 H s 110 -1.943185 4 C px
111 -1.588156 4 C py 112 1.591530 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.055400D-02
MO Center= -1.2D+00, -9.0D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.932386 4 C s 43 4.823716 2 C s
128 4.432306 5 H s 158 -4.439985 8 H s
148 4.109254 7 H s 138 -3.332167 6 H s
110 3.094837 4 C px 16 -2.004873 1 C py
44 -1.230413 2 C px 46 1.141809 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.265053D-02
MO Center= 3.7D-01, 9.0D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.506064 1 C s 109 3.879996 4 C s
80 -3.770840 3 Cl s 43 -3.681987 2 C s
45 2.149500 2 C py 46 2.131404 2 C pz
82 1.578808 3 Cl py 168 -1.474662 9 H s
44 1.437122 2 C px 83 1.382629 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.371262D-02
MO Center= 2.8D-01, -4.2D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.371590 2 C s 109 -11.725833 4 C s
14 -8.507934 1 C s 46 3.766981 2 C pz
178 3.717064 10 H s 168 -3.402267 9 H s
15 -3.259523 1 C px 45 -2.614966 2 C py
111 -2.531613 4 C py 44 -2.506561 2 C px
Vector 30 Occ=0.000000D+00 E= 8.278673D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.055846 3 Cl s 45 3.720634 2 C py
158 -2.706096 8 H s 109 2.053717 4 C s
128 1.790129 5 H s 111 1.697056 4 C py
16 -1.461162 1 C py 46 1.463529 2 C pz
81 1.024661 3 Cl px 15 -0.990977 1 C px
Vector 31 Occ=0.000000D+00 E= 8.946811D-02
MO Center= -2.3D-01, -5.2D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.041647 2 C s 14 -12.796434 1 C s
109 -11.013641 4 C s 44 -4.221597 2 C px
15 -4.051075 1 C px 45 -3.408427 2 C py
178 3.294430 10 H s 46 3.220519 2 C pz
110 3.145643 4 C px 80 -2.989703 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084514D-01
MO Center= -3.8D-01, 6.9D-02, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.881589 2 C s 109 -9.779704 4 C s
45 -5.193808 2 C py 168 3.504003 9 H s
158 -3.055311 8 H s 17 2.977103 1 C pz
111 -2.506820 4 C py 138 -2.422511 6 H s
44 2.302992 2 C px 14 -2.056514 1 C s
Vector 33 Occ=0.000000D+00 E= 1.100055D-01
MO Center= 3.0D-01, -5.6D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.924453 2 C s 128 -4.515083 5 H s
109 3.513972 4 C s 111 -2.778824 4 C py
14 -2.507416 1 C s 44 -1.753494 2 C px
112 1.658845 4 C pz 158 1.581262 8 H s
148 -1.555300 7 H s 127 -1.042497 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147786D-01
MO Center= -6.0D-01, -8.5D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.846537 4 C s 43 -7.566483 2 C s
14 -7.511700 1 C s 44 -7.061907 2 C px
46 -5.014743 2 C pz 15 -4.727874 1 C px
80 4.238204 3 Cl s 111 4.073568 4 C py
45 3.637578 2 C py 168 -2.810490 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279474D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.876921 4 C s 14 -10.076575 1 C s
45 6.313542 2 C py 158 -3.277877 8 H s
44 -3.258338 2 C px 46 -3.263649 2 C pz
15 -3.107280 1 C px 16 -2.985375 1 C py
111 2.736183 4 C py 17 2.369642 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307296D-01
MO Center= 3.2D-01, -1.5D-02, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.169468 1 C s 44 11.963430 2 C px
43 -10.144295 2 C s 111 -5.818766 4 C py
128 -5.783834 5 H s 15 5.461430 1 C px
109 -5.478949 4 C s 112 2.975126 4 C pz
110 -2.708894 4 C px 16 1.492461 1 C py
Vector 37 Occ=0.000000D+00 E= 1.361379D-01
MO Center= -3.3D-01, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.335380 2 C s 80 -9.516912 3 Cl s
14 -5.906550 1 C s 109 -5.424626 4 C s
46 5.265736 2 C pz 15 -4.314802 1 C px
17 -3.206015 1 C pz 148 -3.037160 7 H s
178 -2.691120 10 H s 45 2.612262 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386125D-01
MO Center= -6.4D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.643795 1 C s 43 -10.877321 2 C s
44 5.552733 2 C px 109 -3.916902 4 C s
46 -3.711359 2 C pz 80 3.634188 3 Cl s
45 -3.325647 2 C py 168 -2.840820 9 H s
15 2.789793 1 C px 112 2.681045 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481463D-01
MO Center= 5.4D-02, -7.4D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.053221 2 C s 110 5.676998 4 C px
138 -5.438700 6 H s 109 -5.086822 4 C s
178 -4.852025 10 H s 148 3.683895 7 H s
15 3.404408 1 C px 158 2.830909 8 H s
16 -2.440701 1 C py 44 2.415850 2 C px
Vector 40 Occ=0.000000D+00 E= 1.507299D-01
MO Center= 2.3D-01, -9.2D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.171523 2 C pz 178 5.499884 10 H s
138 -5.025559 6 H s 17 -3.852988 1 C pz
109 3.348430 4 C s 80 -3.273964 3 Cl s
158 3.187161 8 H s 110 3.051235 4 C px
168 -2.761172 9 H s 105 -2.642730 4 C s
Vector 41 Occ=0.000000D+00 E= 1.595353D-01
MO Center= -4.7D-01, -6.1D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.405237 4 C s 43 -15.072760 2 C s
14 -8.018901 1 C s 148 -6.125420 7 H s
111 5.240658 4 C py 16 4.676155 1 C py
44 -3.723255 2 C px 110 -3.593879 4 C px
158 3.421379 8 H s 45 3.069153 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660657D-01
MO Center= -8.7D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.101502 2 C s 14 -17.843380 1 C s
109 -9.532526 4 C s 138 9.388265 6 H s
128 -8.341698 5 H s 110 -7.786171 4 C px
112 6.012757 4 C pz 178 -6.040670 10 H s
46 -3.983092 2 C pz 44 3.623188 2 C px
Vector 43 Occ=0.000000D+00 E= 1.837401D-01
MO Center= -7.8D-01, -6.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.708432 2 C s 109 -27.319664 4 C s
14 -24.557085 1 C s 44 -8.398723 2 C px
46 7.626977 2 C pz 110 7.593806 4 C px
80 -6.250276 3 Cl s 45 -6.085444 2 C py
15 -4.708728 1 C px 111 -4.636205 4 C py
Vector 44 Occ=0.000000D+00 E= 1.872054D-01
MO Center= -9.8D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.494301 4 C s 80 -7.649706 3 Cl s
168 7.245929 9 H s 14 -6.804232 1 C s
43 4.719621 2 C s 16 4.330416 1 C py
148 -4.048258 7 H s 105 -3.541180 4 C s
45 3.486380 2 C py 17 3.039040 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.180512D-01
MO Center= -9.5D-01, -3.0D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.956040 4 C s 45 5.572610 2 C py
43 -5.245666 2 C s 178 -4.465775 10 H s
46 -3.842363 2 C pz 111 2.864831 4 C py
147 -2.570402 7 H s 158 -2.317348 8 H s
177 -2.230614 10 H s 157 2.023140 8 H s
Vector 46 Occ=0.000000D+00 E= 2.320064D-01
MO Center= -7.4D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.987134 1 C s 43 -14.621149 2 C s
44 7.737425 2 C px 15 4.143474 1 C px
127 -3.389381 5 H s 110 -2.633723 4 C px
105 2.582325 4 C s 112 1.977736 4 C pz
167 -1.920539 9 H s 128 -1.621367 5 H s
Vector 47 Occ=0.000000D+00 E= 2.400949D-01
MO Center= -6.2D-01, 1.1D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.587611 4 C s 80 -14.193140 3 Cl s
43 -9.591996 2 C s 45 8.843461 2 C py
110 -4.212324 4 C px 111 4.019732 4 C py
14 3.775211 1 C s 64 3.160758 3 Cl s
16 3.112460 1 C py 83 3.078522 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.499222D-01
MO Center= 1.2D-01, -3.8D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.995699 2 C s 80 -18.985751 3 Cl s
14 -10.211398 1 C s 46 7.970077 2 C pz
109 -5.775180 4 C s 82 4.142977 3 Cl py
110 4.019443 4 C px 137 -3.635873 6 H s
83 3.393941 3 Cl pz 138 -3.287913 6 H s
Vector 49 Occ=0.000000D+00 E= 2.888961D-01
MO Center= 3.4D-01, -7.0D-01, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.156717 2 C s 109 -12.875964 4 C s
14 -11.985680 1 C s 44 5.138297 2 C px
177 -5.135450 10 H s 110 -4.654290 4 C px
178 -4.590198 10 H s 111 -4.226979 4 C py
112 4.108876 4 C pz 138 3.805781 6 H s
Vector 50 Occ=0.000000D+00 E= 3.010574D-01
MO Center= -8.0D-01, -4.9D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.874188 1 C s 43 -11.360414 2 C s
10 9.088206 1 C s 39 -8.114541 2 C s
109 5.541294 4 C s 147 -4.080201 7 H s
148 -3.985488 7 H s 105 3.350589 4 C s
127 -3.152970 5 H s 157 -3.124157 8 H s
Vector 51 Occ=0.000000D+00 E= 3.112169D-01
MO Center= 3.4D-02, -7.1D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.133747 1 C s 109 -9.083916 4 C s
110 6.298560 4 C px 46 5.994859 2 C pz
39 -5.592845 2 C s 105 4.817657 4 C s
15 4.498988 1 C px 138 -4.513522 6 H s
45 -4.163467 2 C py 178 3.630364 10 H s
Vector 52 Occ=0.000000D+00 E= 3.370842D-01
MO Center= -7.2D-01, -4.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.060373 2 C s 109 -24.346132 4 C s
80 -18.925020 3 Cl s 46 8.094392 2 C pz
157 -5.777964 8 H s 14 5.428204 1 C s
177 -5.423468 10 H s 111 -5.087336 4 C py
110 4.723014 4 C px 167 -3.769941 9 H s
Vector 53 Occ=0.000000D+00 E= 4.158628D-01
MO Center= -6.2D-01, -3.9D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.927030 1 C s 105 -6.799337 4 C s
14 4.629907 1 C s 6 -2.462102 1 C s
167 -2.467569 9 H s 44 2.395602 2 C px
101 2.344853 4 C s 43 -2.008013 2 C s
39 1.986062 2 C s 157 -1.852391 8 H s
Vector 54 Occ=0.000000D+00 E= 4.238509D-01
MO Center= 2.1D-01, 2.3D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.621407 2 C s 105 -6.525391 4 C s
109 -6.165661 4 C s 14 -5.550049 1 C s
80 -4.151767 3 Cl s 10 -3.794905 1 C s
45 -2.560098 2 C py 39 -2.490664 2 C s
101 2.437980 4 C s 46 2.345272 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.421908D-01
MO Center= -5.7D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.336515 2 C s 109 -6.551662 4 C s
46 5.394257 2 C pz 105 -4.189724 4 C s
10 -3.986400 1 C s 110 3.811898 4 C px
178 3.732556 10 H s 80 -3.525750 3 Cl s
44 -3.489007 2 C px 39 3.381526 2 C s
Vector 56 Occ=0.000000D+00 E= 4.515053D-01
MO Center= -2.9D-01, -7.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.701917 2 C s 10 4.787468 1 C s
128 4.387106 5 H s 110 3.842896 4 C px
80 -3.705740 3 Cl s 138 -3.346539 6 H s
147 -2.912590 7 H s 112 -2.664704 4 C pz
39 -2.350458 2 C s 127 2.210490 5 H s
Vector 57 Occ=0.000000D+00 E= 4.622672D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.278840 4 C s 43 -7.024099 2 C s
105 -5.880429 4 C s 39 4.870339 2 C s
45 3.429364 2 C py 64 -3.096838 3 Cl s
80 -2.724461 3 Cl s 111 2.224126 4 C py
101 2.150764 4 C s 148 -2.145359 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801287D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.496299 4 C s 39 -5.357977 2 C s
10 4.862064 1 C s 109 -3.152587 4 C s
43 -2.814862 2 C s 64 2.503009 3 Cl s
46 2.361207 2 C pz 17 -2.224564 1 C pz
128 2.016434 5 H s 101 -1.942670 4 C s
Vector 59 Occ=0.000000D+00 E= 4.937011D-01
MO Center= 2.9D-02, 2.1D-01, -5.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.371367 4 C s 10 6.728982 1 C s
43 -5.178918 2 C s 14 -3.682331 1 C s
80 3.301474 3 Cl s 39 -2.917551 2 C s
44 -2.247557 2 C px 6 -1.898545 1 C s
45 1.745552 2 C py 46 -1.705949 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.990867D-01
MO Center= 3.3D-01, 8.0D-01, 5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.990803 2 C s 10 -3.187879 1 C s
14 2.909456 1 C s 44 2.004634 2 C px
105 -1.959760 4 C s 77 -1.873332 3 Cl px
138 -1.839468 6 H s 15 1.579297 1 C px
43 -1.505746 2 C s 110 1.237189 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093663D-01
MO Center= -2.2D-01, 6.2D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.424316 2 C s 14 -12.093137 1 C s
10 9.221141 1 C s 39 -8.994971 2 C s
46 6.870336 2 C pz 109 -5.754654 4 C s
80 -5.714801 3 Cl s 44 -4.838820 2 C px
178 3.600699 10 H s 15 -2.785080 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261383D-01
MO Center= -9.1D-02, -6.7D-02, 4.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.994950 2 C s 14 -11.366219 1 C s
80 -4.972508 3 Cl s 105 -2.666664 4 C s
64 2.384581 3 Cl s 178 -2.369913 10 H s
168 2.308071 9 H s 44 -2.285251 2 C px
177 -2.265538 10 H s 46 -2.144198 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.350680D-01
MO Center= 2.7D-01, -4.8D-01, -3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.222220 2 C s 39 9.612917 2 C s
109 4.512968 4 C s 35 -2.601919 2 C s
111 2.391307 4 C py 45 2.043779 2 C py
107 -1.912847 4 C py 46 -1.706739 2 C pz
44 -1.624642 2 C px 58 -1.342194 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.475751D-01
MO Center= 1.3D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.697031 4 C s 109 -6.366336 4 C s
39 -3.798694 2 C s 43 3.749595 2 C s
64 -2.437911 3 Cl s 101 -2.362925 4 C s
45 -2.195726 2 C py 138 2.093118 6 H s
80 1.436514 3 Cl s 122 -1.437143 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543664D-01
MO Center= -3.4D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.560454 2 C s 10 -7.205951 1 C s
43 5.100234 2 C s 177 -3.211352 10 H s
80 -2.869305 3 Cl s 14 2.626054 1 C s
35 -2.625613 2 C s 109 -2.395896 4 C s
6 2.119232 1 C s 158 -2.084218 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709239D-01
MO Center= -3.8D-01, -7.7D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.616739 2 C s 43 -8.695459 2 C s
105 -6.532833 4 C s 80 4.778387 3 Cl s
109 3.495650 4 C s 110 -3.218649 4 C px
46 -2.884324 2 C pz 35 -2.680170 2 C s
10 -2.526854 1 C s 177 -2.369577 10 H s
Vector 67 Occ=0.000000D+00 E= 5.765667D-01
MO Center= -8.8D-01, -7.7D-01, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.676672 1 C s 10 7.554239 1 C s
105 3.859833 4 C s 167 -3.758835 9 H s
43 -3.563162 2 C s 80 -3.579591 3 Cl s
6 -2.523471 1 C s 13 -2.415980 1 C pz
127 -2.405432 5 H s 44 2.318543 2 C px
Vector 68 Occ=0.000000D+00 E= 5.912891D-01
MO Center= -1.2D+00, -1.1D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.269433 1 C s 147 -3.482794 7 H s
44 2.530362 2 C px 11 -2.481834 1 C px
12 2.192020 1 C py 128 -2.072668 5 H s
6 -2.027721 1 C s 137 1.984780 6 H s
148 1.925006 7 H s 110 -1.896499 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042322D-01
MO Center= 1.0D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.186757 2 C s 14 -5.303654 1 C s
80 -4.538344 3 Cl s 105 -3.935605 4 C s
177 -2.509314 10 H s 39 2.436561 2 C s
41 1.941453 2 C py 148 -1.757055 7 H s
109 -1.601949 4 C s 128 -1.495504 5 H s
Vector 70 Occ=0.000000D+00 E= 6.134489D-01
MO Center= -1.2D+00, -5.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.084095 2 C s 80 -4.317782 3 Cl s
105 -3.520948 4 C s 11 -3.454640 1 C px
157 -3.074997 8 H s 14 2.680004 1 C s
35 -2.664634 2 C s 158 2.364729 8 H s
15 2.336184 1 C px 13 2.233694 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.193343D-01
MO Center= 4.4D-02, -3.2D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.689498 1 C s 80 -3.936691 3 Cl s
105 3.612541 4 C s 44 3.438249 2 C px
39 3.389190 2 C s 137 -2.202088 6 H s
40 -1.948514 2 C px 10 -1.890182 1 C s
41 1.879515 2 C py 177 -1.537351 10 H s
Vector 72 Occ=0.000000D+00 E= 6.218748D-01
MO Center= -3.9D-01, -2.6D-01, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.043567 2 C s 109 -10.547923 4 C s
14 -4.619840 1 C s 64 -4.547977 3 Cl s
10 -4.044358 1 C s 39 3.784855 2 C s
110 3.102008 4 C px 45 -2.378221 2 C py
167 -2.363233 9 H s 147 2.217850 7 H s
Vector 73 Occ=0.000000D+00 E= 6.409067D-01
MO Center= 1.8D-01, -6.9D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.985277 2 C s 14 -16.219914 1 C s
39 10.147665 2 C s 109 -8.551082 4 C s
10 -6.655086 1 C s 177 -5.287411 10 H s
64 -4.920909 3 Cl s 105 -3.472998 4 C s
15 -3.153499 1 C px 178 -2.536185 10 H s
Vector 74 Occ=0.000000D+00 E= 6.668134D-01
MO Center= -3.7D-01, -3.0D-01, 7.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.238481 2 C s 109 -14.752195 4 C s
10 8.823378 1 C s 64 -7.539419 3 Cl s
157 -4.925951 8 H s 110 3.822291 4 C px
45 -3.159089 2 C py 46 3.171043 2 C pz
167 -3.036539 9 H s 63 2.734060 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.780521D-01
MO Center= 2.0D-01, -1.1D+00, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.587131 1 C s 43 -5.717574 2 C s
80 4.150033 3 Cl s 137 3.843811 6 H s
44 3.500722 2 C px 64 -3.448844 3 Cl s
46 -3.343082 2 C pz 39 3.298766 2 C s
127 -3.150366 5 H s 110 -3.011242 4 C px
Vector 76 Occ=0.000000D+00 E= 6.949072D-01
MO Center= 1.7D-01, -7.1D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.887531 2 C s 105 -10.485301 4 C s
109 8.999039 4 C s 80 -8.155637 3 Cl s
10 5.227243 1 C s 107 -5.235519 4 C py
41 -4.482710 2 C py 45 4.362246 2 C py
40 3.470379 2 C px 43 2.882030 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321728D-01
MO Center= -3.3D-01, -5.8D-02, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.324965 2 C s 80 -11.394443 3 Cl s
109 -10.489857 4 C s 39 -7.185654 2 C s
14 5.276720 1 C s 46 4.832296 2 C pz
64 4.666619 3 Cl s 157 -3.498228 8 H s
105 3.025948 4 C s 35 3.003325 2 C s
Vector 78 Occ=0.000000D+00 E= 7.409721D-01
MO Center= -4.8D-01, -5.9D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.057337 2 C s 39 -16.085357 2 C s
14 -10.793121 1 C s 10 10.537487 1 C s
109 -8.696731 4 C s 35 4.344780 2 C s
40 4.184385 2 C px 105 3.488001 4 C s
11 3.056534 1 C px 58 2.667953 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944088D-01
MO Center= -1.3D-01, -5.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.288296 2 C s 39 10.167576 2 C s
14 8.431974 1 C s 10 -4.398270 1 C s
105 -3.737526 4 C s 35 -2.823077 2 C s
110 2.109294 4 C px 80 2.051169 3 Cl s
11 -1.943469 1 C px 15 1.799767 1 C px
Vector 80 Occ=0.000000D+00 E= 8.069787D-01
MO Center= -3.4D-01, -6.7D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.468306 1 C s 39 3.015586 2 C s
43 -2.986706 2 C s 106 -2.484361 4 C px
109 2.481764 4 C s 12 2.113435 1 C py
136 1.981519 6 H s 105 -1.736692 4 C s
10 -1.607871 1 C s 147 -1.591676 7 H s
Vector 81 Occ=0.000000D+00 E= 8.599085D-01
MO Center= -4.3D-01, -3.9D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.191776 1 C s 39 -5.019987 2 C s
14 -4.536940 1 C s 43 3.817423 2 C s
105 -3.546109 4 C s 64 3.007459 3 Cl s
109 1.884117 4 C s 6 -1.821705 1 C s
11 1.575616 1 C px 101 1.325258 4 C s
Vector 82 Occ=0.000000D+00 E= 8.732650D-01
MO Center= 9.2D-02, 2.4D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.537885 2 C s 64 7.317119 3 Cl s
39 -5.364368 2 C s 80 -4.876953 3 Cl s
63 -2.741344 3 Cl s 90 -1.674038 3 Cl dxx
105 -1.677498 4 C s 93 -1.494147 3 Cl dyy
35 1.400818 2 C s 83 1.394840 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.107359D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.803092 4 C px 40 -1.495760 2 C px
136 -1.476122 6 H s 110 -1.426282 4 C px
44 1.408310 2 C px 108 -1.220726 4 C pz
128 -1.214750 5 H s 138 1.156137 6 H s
14 1.083781 1 C s 80 -1.018504 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.553164D-01
MO Center= -5.2D-01, -9.6D-01, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.098277 1 C s 39 -2.435454 2 C s
43 -2.442620 2 C s 109 2.311720 4 C s
106 -2.006894 4 C px 40 1.919211 2 C px
136 1.152800 6 H s 44 -1.047439 2 C px
14 -0.893200 1 C s 11 0.877948 1 C px
Vector 85 Occ=0.000000D+00 E= 9.716978D-01
MO Center= 3.3D-01, -1.2D+00, -3.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.933710 2 C s 109 -6.164003 4 C s
10 -3.900473 1 C s 105 3.787990 4 C s
39 -3.119995 2 C s 42 -3.090619 2 C pz
80 -2.784549 3 Cl s 64 2.667400 3 Cl s
46 1.580648 2 C pz 41 1.512723 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011061D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.338523 2 C pz 39 3.603707 2 C s
40 -3.224391 2 C px 41 -2.954009 2 C py
105 -2.670158 4 C s 176 2.570176 10 H s
177 2.145167 10 H s 106 1.970253 4 C px
13 -1.787488 1 C pz 43 -1.682828 2 C s
Vector 87 Occ=0.000000D+00 E= 1.046060D+00
MO Center= -3.8D-01, -7.0D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.373804 3 Cl s 10 -3.701093 1 C s
43 -3.558300 2 C s 39 2.710016 2 C s
105 -2.685209 4 C s 41 -2.164660 2 C py
46 -2.058470 2 C pz 14 1.819990 1 C s
110 -1.786819 4 C px 6 1.655973 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057195D+00
MO Center= 1.9D-02, -6.0D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.952904 2 C s 64 -5.601330 3 Cl s
14 3.148731 1 C s 35 -2.299017 2 C s
43 -2.283364 2 C s 109 1.994442 4 C s
63 1.846938 3 Cl s 58 -1.732372 2 C dzz
177 -1.575261 10 H s 46 -1.418222 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.085045D+00
MO Center= -7.0D-01, -4.4D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.542399 4 C s 43 -5.032194 2 C s
39 -4.351064 2 C s 107 1.810642 4 C py
109 1.772518 4 C s 12 1.750139 1 C py
101 -1.564719 4 C s 14 1.423905 1 C s
80 1.426524 3 Cl s 146 -1.226224 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107925D+00
MO Center= -3.0D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.869692 4 C s 41 -2.399542 2 C py
14 -2.118581 1 C s 12 1.984177 1 C py
40 1.836139 2 C px 64 -1.838182 3 Cl s
105 -1.557438 4 C s 146 -1.436085 7 H s
10 1.396265 1 C s 39 1.387200 2 C s
Vector 91 Occ=0.000000D+00 E= 1.160888D+00
MO Center= -9.8D-01, -3.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.896261 1 C pz 42 -3.675326 2 C pz
10 3.236111 1 C s 43 -2.645081 2 C s
41 -2.149856 2 C py 39 -1.886919 2 C s
14 1.727143 1 C s 166 1.725509 9 H s
12 1.624880 1 C py 64 1.545052 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186322D+00
MO Center= -9.6D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.718418 2 C s 39 7.043912 2 C s
14 -4.831984 1 C s 10 -4.460718 1 C s
64 -3.712540 3 Cl s 105 -3.061893 4 C s
109 -2.643528 4 C s 44 -2.468248 2 C px
27 2.171226 1 C dyy 6 2.073698 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201693D+00
MO Center= -4.6D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.202399 2 C s 109 -4.575928 4 C s
41 4.085344 2 C py 105 -3.520200 4 C s
101 3.181998 4 C s 46 3.001300 2 C pz
64 -2.830470 3 Cl s 119 2.686474 4 C dxx
80 -2.551853 3 Cl s 45 -2.504890 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218689D+00
MO Center= -1.8D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.647848 2 C s 14 3.326113 1 C s
43 -3.275209 2 C s 10 -2.843485 1 C s
42 2.411368 2 C pz 64 -2.224161 3 Cl s
35 -1.723229 2 C s 101 -1.467920 4 C s
6 1.439986 1 C s 121 1.405525 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237612D+00
MO Center= -5.1D-01, -7.2D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.071860 4 C s 43 -4.028647 2 C s
101 -3.732129 4 C s 10 -2.895866 1 C s
46 -2.663248 2 C pz 119 -2.668788 4 C dxx
124 -2.606659 4 C dzz 12 -1.703465 1 C py
80 1.706684 3 Cl s 107 1.654211 4 C py
Vector 96 Occ=0.000000D+00 E= 1.269802D+00
MO Center= -3.3D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.683762 2 C s 105 -10.066005 4 C s
39 9.871342 2 C s 14 -4.455621 1 C s
107 -4.052157 4 C py 10 -3.659382 1 C s
64 -2.532844 3 Cl s 101 2.505641 4 C s
80 -2.436800 3 Cl s 42 2.258034 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284826D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.153067 1 C s 105 -3.895354 4 C s
11 3.774087 1 C px 109 3.669774 4 C s
6 -3.316868 1 C s 29 -3.102467 1 C dzz
40 2.782432 2 C px 27 -2.417541 1 C dyy
43 -2.131506 2 C s 157 -1.782209 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319013D+00
MO Center= -3.3D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.366715 2 C px 43 -4.260878 2 C s
10 3.316669 1 C s 109 3.084679 4 C s
11 2.442981 1 C px 24 2.031331 1 C dxx
107 -1.856210 4 C py 127 -1.782567 5 H s
105 -1.704322 4 C s 110 -1.701808 4 C px
Vector 99 Occ=0.000000D+00 E= 1.339632D+00
MO Center= -8.9D-01, -4.9D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.459526 4 C s 41 3.419070 2 C py
64 -2.732522 3 Cl s 80 2.498119 3 Cl s
107 2.508399 4 C py 10 -2.423623 1 C s
14 2.375073 1 C s 109 -2.243747 4 C s
43 -2.225119 2 C s 44 2.057186 2 C px
Vector 100 Occ=0.000000D+00 E= 1.345288D+00
MO Center= -6.3D-01, -5.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.743167 2 C s 39 -7.233827 2 C s
109 -6.111674 4 C s 14 -3.619471 1 C s
105 3.090897 4 C s 35 2.935229 2 C s
58 2.891214 2 C dzz 45 -1.798713 2 C py
53 1.763459 2 C dxx 10 -1.737920 1 C s
Vector 101 Occ=0.000000D+00 E= 1.386613D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.733887 1 C s 40 -2.793880 2 C px
39 -2.492072 2 C s 119 2.367761 4 C dxx
136 -2.213976 6 H s 101 2.086486 4 C s
10 -2.061624 1 C s 43 -1.756828 2 C s
122 1.628465 4 C dyy 11 1.558548 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404188D+00
MO Center= -3.3D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.470942 1 C s 39 3.323967 2 C s
6 -3.144350 1 C s 24 -2.746616 1 C dxx
40 -2.273568 2 C px 27 -2.035876 1 C dyy
146 2.017579 7 H s 43 -1.964689 2 C s
29 -1.764214 1 C dzz 57 -1.683988 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433695D+00
MO Center= -7.4D-01, -5.0D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514192 2 C s 10 -3.168906 1 C s
146 -3.064257 7 H s 39 -2.503478 2 C s
101 2.489336 4 C s 27 2.445336 1 C dyy
6 2.373016 1 C s 80 -2.366263 3 Cl s
119 2.318444 4 C dxx 14 -2.236752 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456057D+00
MO Center= -1.1D-01, -1.0D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.279850 2 C s 39 -6.769559 2 C s
109 -3.545549 4 C s 40 3.202994 2 C px
56 2.939130 2 C dyy 14 -2.826508 1 C s
35 2.667227 2 C s 6 2.652249 1 C s
24 2.536945 1 C dxx 29 2.509554 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477154D+00
MO Center= -4.2D-01, -1.6D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.196735 2 C s 109 -7.353521 4 C s
39 5.918183 2 C s 177 -3.840520 10 H s
14 -3.607919 1 C s 80 -3.072504 3 Cl s
10 -2.257393 1 C s 28 -1.764291 1 C dyz
26 1.494753 1 C dxz 111 -1.448645 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494935D+00
MO Center= 1.9D-02, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.908679 2 C s 43 -6.963622 2 C s
109 5.413154 4 C s 10 -3.711020 1 C s
35 -2.987011 2 C s 105 -2.897082 4 C s
137 -2.542454 6 H s 106 2.181801 4 C px
53 -2.133633 2 C dxx 167 2.026285 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499947D+00
MO Center= -7.4D-01, -8.1D-01, -5.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.462927 4 C s 156 3.446657 8 H s
109 -3.180889 4 C s 166 -3.020056 9 H s
13 -2.856581 1 C pz 28 2.680308 1 C dyz
126 2.645700 5 H s 176 -2.518554 10 H s
122 -2.296898 4 C dyy 101 -2.025170 4 C s
Vector 108 Occ=0.000000D+00 E= 1.513497D+00
MO Center= -7.0D-01, -3.8D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.256148 1 C s 6 -5.375196 1 C s
29 -4.886317 1 C dzz 14 -4.001601 1 C s
39 -3.444179 2 C s 27 -3.422535 1 C dyy
166 3.412843 9 H s 24 -3.377858 1 C dxx
156 2.805946 8 H s 12 2.215399 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536958D+00
MO Center= -8.0D-02, -1.2D+00, -6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.253352 2 C s 39 -8.021311 2 C s
10 6.885385 1 C s 35 3.608044 2 C s
6 -3.434879 1 C s 80 -3.301242 3 Cl s
105 3.165094 4 C s 14 -3.109175 1 C s
58 3.099091 2 C dzz 56 2.978949 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585292D+00
MO Center= -3.2D-01, -6.4D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.087477 4 C s 109 -6.768604 4 C s
43 6.185070 2 C s 39 -6.025397 2 C s
10 3.861445 1 C s 14 2.666552 1 C s
124 -2.608999 4 C dzz 26 -2.526774 1 C dxz
157 -2.435263 8 H s 53 2.351822 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598017D+00
MO Center= -5.8D-01, -5.4D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.742002 2 C s 10 -7.185269 1 C s
43 -4.414955 2 C s 109 3.841663 4 C s
56 -3.221738 2 C dyy 35 -2.997348 2 C s
58 -2.942629 2 C dzz 53 -2.607391 2 C dxx
167 2.116478 9 H s 64 1.989045 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.621820D+00
MO Center= -8.5D-01, -4.3D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.934201 2 C s 105 -6.972687 4 C s
10 6.104808 1 C s 176 -2.947943 10 H s
39 2.792270 2 C s 80 -2.636323 3 Cl s
55 -2.603310 2 C dxz 157 -2.516013 8 H s
177 -2.457443 10 H s 109 -2.367523 4 C s
Vector 113 Occ=0.000000D+00 E= 1.635363D+00
MO Center= -9.6D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.402255 2 C s 14 10.223950 1 C s
43 -9.214492 2 C s 35 -5.837102 2 C s
58 -4.762741 2 C dzz 176 4.464990 10 H s
105 -3.843354 4 C s 56 -3.670361 2 C dyy
6 3.587186 1 C s 53 -3.248999 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.735711D+00
MO Center= -2.8D-01, -7.6D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.027626 3 Cl s 136 -5.275702 6 H s
10 4.541807 1 C s 119 4.378066 4 C dxx
109 4.276248 4 C s 6 -3.466432 1 C s
27 -3.341798 1 C dyy 101 2.951789 4 C s
146 2.838991 7 H s 176 2.798207 10 H s
Vector 115 Occ=0.000000D+00 E= 1.763849D+00
MO Center= -1.4D-01, -4.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.084767 3 Cl s 43 5.030611 2 C s
14 4.778781 1 C s 126 -4.314164 5 H s
64 4.228253 3 Cl s 6 3.458235 1 C s
54 3.396496 2 C dxy 101 3.099650 4 C s
123 -3.084360 4 C dyz 53 -2.684618 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.834296D+00
MO Center= 2.6D-01, 3.1D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.312823 3 Cl s 39 -5.786233 2 C s
80 -5.028779 3 Cl s 90 -4.323046 3 Cl dxx
93 -4.313391 3 Cl dyy 95 -4.324645 3 Cl dzz
35 3.046129 2 C s 53 2.910454 2 C dxx
136 2.702721 6 H s 101 -2.609299 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357092D+00
MO Center= 3.6D-01, 8.3D-01, 7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.048265 4 C s 14 -1.639007 1 C s
74 -1.634594 3 Cl px 71 1.465872 3 Cl px
75 1.226121 3 Cl py 43 -1.217434 2 C s
72 -1.108181 3 Cl py 77 0.957442 3 Cl px
78 -0.794990 3 Cl py 44 -0.724162 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372832D+00
MO Center= 4.4D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.580305 2 C s 39 -2.682098 2 C s
76 1.588647 3 Cl pz 73 -1.428447 3 Cl pz
80 -1.260889 3 Cl s 109 -1.247536 4 C s
74 -1.195401 3 Cl px 14 -1.105691 1 C s
10 1.080927 1 C s 71 1.059114 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.457917D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.271205 2 C s 39 2.917055 2 C s
14 -2.246895 1 C s 10 -1.825466 1 C s
105 -1.822016 4 C s 109 -1.496337 4 C s
85 1.165919 3 Cl dxy 6 0.823712 1 C s
86 -0.794394 3 Cl dxz 176 -0.776057 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478565D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.170794 2 C s 105 -1.908843 4 C s
109 -1.735533 4 C s 10 1.679190 1 C s
14 1.218115 1 C s 80 -1.073001 3 Cl s
46 0.892768 2 C pz 107 -0.889400 4 C py
40 0.820716 2 C px 86 -0.799327 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492890D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.094587 3 Cl s 75 1.556918 3 Cl py
42 1.334641 2 C pz 109 -1.328241 4 C s
76 1.271752 3 Cl pz 39 1.171888 2 C s
72 -1.173024 3 Cl py 45 -1.078057 2 C py
73 -0.936209 3 Cl pz 46 -0.904060 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542793D+00
MO Center= 5.8D-02, 5.7D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.857656 2 C s 40 -1.547929 2 C px
10 -1.486204 1 C s 86 1.094945 3 Cl dxz
156 1.091382 8 H s 101 1.084553 4 C s
43 1.070372 2 C s 126 -1.005212 5 H s
136 -1.009888 6 H s 146 0.949667 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589770D+00
MO Center= 3.8D-01, 6.7D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.027442 2 C s 14 -2.737173 1 C s
39 -2.731102 2 C s 109 -1.789723 4 C s
41 1.227787 2 C py 46 -1.153634 2 C pz
177 -0.946483 10 H s 80 0.929549 3 Cl s
126 -0.912316 5 H s 105 0.886631 4 C s
Vector 124 Occ=0.000000D+00 E= 2.649509D+00
MO Center= -1.0D+00, -2.0D-01, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.900752 2 C s 176 2.758490 10 H s
39 -2.709096 2 C s 146 -2.645239 7 H s
109 -2.294340 4 C s 156 2.183455 8 H s
13 -1.972908 1 C pz 42 1.678969 2 C pz
166 -1.533012 9 H s 14 -1.475441 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739835D+00
MO Center= 1.9D-01, 1.8D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.471341 3 Cl s 43 -3.804397 2 C s
39 -3.157735 2 C s 14 1.997867 1 C s
136 -1.891393 6 H s 94 1.412766 3 Cl dyz
166 1.347817 9 H s 90 -1.330431 3 Cl dxx
42 -1.314363 2 C pz 88 -1.157570 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754317D+00
MO Center= -2.1D-01, -4.8D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.514302 3 Cl s 109 4.378561 4 C s
136 2.799251 6 H s 166 -2.788901 9 H s
43 -2.773623 2 C s 39 -1.576659 2 C s
41 -1.480328 2 C py 45 1.466691 2 C py
63 -1.423198 3 Cl s 101 -1.256698 4 C s
Vector 127 Occ=0.000000D+00 E= 2.793346D+00
MO Center= 1.0D-01, -1.4D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.074500 5 H s 109 2.122221 4 C s
101 -1.522801 4 C s 128 -1.490225 5 H s
125 -1.315981 5 H s 14 1.282624 1 C s
108 -1.282974 4 C pz 43 -1.206514 2 C s
110 -1.120505 4 C px 166 1.048531 9 H s
Vector 128 Occ=0.000000D+00 E= 2.858434D+00
MO Center= -2.8D-01, -4.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.023534 7 H s 136 2.913601 6 H s
43 2.781319 2 C s 14 -2.493053 1 C s
12 1.830869 1 C py 106 -1.742960 4 C px
39 -1.567780 2 C s 10 1.262683 1 C s
110 1.166611 4 C px 16 -1.072157 1 C py
Vector 129 Occ=0.000000D+00 E= 2.889682D+00
MO Center= 2.5D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.970478 10 H s 10 -2.360679 1 C s
14 1.721500 1 C s 166 1.568573 9 H s
126 -1.255289 5 H s 104 1.186930 4 C pz
40 -1.146394 2 C px 136 0.935320 6 H s
57 0.915215 2 C dyz 184 0.877470 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939853D+00
MO Center= -1.7D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.335961 10 H s 156 -2.285611 8 H s
136 -2.065763 6 H s 42 2.032214 2 C pz
35 -1.654945 2 C s 41 -1.617730 2 C py
106 1.578605 4 C px 178 -1.461319 10 H s
105 -1.370848 4 C s 46 -1.337265 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991233D+00
MO Center= -4.0D-01, -9.2D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.245640 1 C s 43 -5.216137 2 C s
166 2.814020 9 H s 156 2.110662 8 H s
126 1.992481 5 H s 101 -1.963300 4 C s
109 1.951673 4 C s 136 1.897222 6 H s
6 -1.824885 1 C s 146 1.575220 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048064D+00
MO Center= -5.1D-01, -6.8D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.815684 8 H s 10 2.695860 1 C s
126 1.882871 5 H s 166 -1.459686 9 H s
105 -1.334330 4 C s 106 0.994074 4 C px
43 0.975962 2 C s 164 0.931054 8 H pz
123 0.893835 4 C dyz 36 0.871920 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155517D+00
MO Center= -5.4D-01, -5.4D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.543388 7 H s 136 1.683281 6 H s
10 -1.483901 1 C s 43 -1.335637 2 C s
12 -1.239947 1 C py 105 -1.108154 4 C s
109 1.034045 4 C s 25 0.782218 1 C dxy
120 0.769659 4 C dxy 8 -0.714539 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211346D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.756185 2 C s 166 -2.292765 9 H s
156 1.402589 8 H s 28 1.325382 1 C dyz
13 -1.266508 1 C pz 176 1.203666 10 H s
26 1.109394 1 C dxz 80 -0.998133 3 Cl s
42 0.885782 2 C pz 17 0.873016 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.251017D+00
MO Center= -9.7D-01, -4.0D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.280134 2 C s 109 -1.769869 4 C s
156 1.566062 8 H s 14 -1.405650 1 C s
39 -1.349064 2 C s 146 -1.175742 7 H s
26 0.959942 1 C dxz 126 0.959079 5 H s
58 0.890392 2 C dzz 176 -0.887498 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332166D+00
MO Center= 1.8D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.084205 1 C s 43 -2.041914 2 C s
126 -1.639523 5 H s 121 -1.144055 4 C dxz
146 -1.143710 7 H s 115 1.044376 4 C dxz
166 -0.998464 9 H s 105 0.985097 4 C s
119 -0.829729 4 C dxx 176 -0.810688 10 H s
Vector 137 Occ=0.000000D+00 E= 3.350788D+00
MO Center= 3.3D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.261143 1 C s 39 -1.928147 2 C s
120 -1.786708 4 C dxy 40 1.422748 2 C px
109 1.127992 4 C s 114 1.107563 4 C dxy
123 0.996652 4 C dyz 106 -0.973584 4 C px
127 -0.949888 5 H s 126 0.868277 5 H s
Vector 138 Occ=0.000000D+00 E= 3.387050D+00
MO Center= -9.1D-03, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.982912 2 C s 109 -2.341354 4 C s
35 1.842127 2 C s 41 -1.747498 2 C py
10 -1.670369 1 C s 53 1.673280 2 C dxx
64 1.615425 3 Cl s 40 -1.569300 2 C px
101 -1.567155 4 C s 126 1.530656 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423026D+00
MO Center= -7.1D-01, -5.1D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.910630 1 C s 39 -3.521312 2 C s
11 2.512520 1 C px 6 -2.464102 1 C s
40 1.947086 2 C px 146 1.937079 7 H s
29 -1.869537 1 C dzz 43 -1.878057 2 C s
109 1.827025 4 C s 27 -1.784541 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.446911D+00
MO Center= 1.2D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.073203 4 C s 10 -2.028932 1 C s
39 -1.606813 2 C s 109 -1.365016 4 C s
137 1.290436 6 H s 42 -1.255376 2 C pz
126 -1.067293 5 H s 110 -0.986208 4 C px
136 -0.922943 6 H s 138 0.872809 6 H s
Vector 141 Occ=0.000000D+00 E= 3.488969D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.304644 4 C s 6 1.234717 1 C s
27 1.078189 1 C dyy 146 -1.072582 7 H s
53 -1.063437 2 C dxx 43 -0.974229 2 C s
156 -0.919965 8 H s 105 0.874914 4 C s
24 0.841408 1 C dxx 35 -0.812176 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516538D+00
MO Center= -5.9D-01, -6.2D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.425889 2 C pz 43 -2.361245 2 C s
109 2.063044 4 C s 176 1.911916 10 H s
101 -1.604674 4 C s 41 -1.581481 2 C py
136 1.506494 6 H s 40 1.449831 2 C px
11 1.344441 1 C px 10 1.292277 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530532D+00
MO Center= -5.4D-01, -4.9D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.267643 2 C s 10 -3.349540 1 C s
40 -2.780682 2 C px 43 -2.424120 2 C s
11 -2.195158 1 C px 14 1.559939 1 C s
105 -1.461677 4 C s 24 -1.262880 1 C dxx
26 -1.189139 1 C dxz 36 -1.137569 2 C px
Vector 144 Occ=0.000000D+00 E= 3.542041D+00
MO Center= -7.1D-01, -4.9D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.618858 2 C py 136 -1.472841 6 H s
57 1.461760 2 C dyz 25 -1.350544 1 C dxy
101 1.325597 4 C s 12 -1.311828 1 C py
43 1.255722 2 C s 28 1.077652 1 C dyz
42 1.002261 2 C pz 176 0.967483 10 H s
Vector 145 Occ=0.000000D+00 E= 3.569861D+00
MO Center= -8.4D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.996125 8 H s 9 -1.760273 1 C pz
57 1.762439 2 C dyz 105 -1.670387 4 C s
10 1.271375 1 C s 109 1.227402 4 C s
176 1.176591 10 H s 40 1.023310 2 C px
126 -1.020411 5 H s 164 -0.985161 8 H pz
Vector 146 Occ=0.000000D+00 E= 3.597641D+00
MO Center= -1.6D-01, -5.6D-01, -3.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.211822 2 C s 109 3.002465 4 C s
43 -2.689729 2 C s 105 -2.038097 4 C s
41 -1.692492 2 C py 176 1.693497 10 H s
58 -1.515520 2 C dzz 42 1.503700 2 C pz
54 1.390373 2 C dxy 45 1.350794 2 C py
Vector 147 Occ=0.000000D+00 E= 3.650213D+00
MO Center= -2.1D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.891819 2 C s 105 -2.810770 4 C s
55 2.735924 2 C dxz 176 2.587010 10 H s
156 2.229056 8 H s 109 1.995479 4 C s
54 -1.767012 2 C dxy 6 -1.708061 1 C s
107 -1.633822 4 C py 166 1.528137 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668212D+00
MO Center= -1.7D-01, -6.3D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618337 2 C s 105 -3.198154 4 C s
39 2.771098 2 C s 6 2.570300 1 C s
176 -2.525558 10 H s 14 -2.407344 1 C s
107 -2.367399 4 C py 40 2.254033 2 C px
166 -1.929029 9 H s 35 1.907221 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691578D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.097576 8 H s 9 2.892399 1 C pz
166 2.708079 9 H s 13 2.320445 1 C pz
28 -2.213300 1 C dyz 176 2.105665 10 H s
39 2.084730 2 C s 57 1.882481 2 C dyz
105 -1.822793 4 C s 43 1.768630 2 C s
Vector 150 Occ=0.000000D+00 E= 3.714170D+00
MO Center= -8.5D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.186792 7 H s 8 -2.761993 1 C py
166 -2.486049 9 H s 126 -2.462349 5 H s
12 -2.050094 1 C py 43 1.898380 2 C s
55 1.665547 2 C dxz 28 1.557931 1 C dyz
25 1.523434 1 C dxy 109 -1.268571 4 C s
Vector 151 Occ=0.000000D+00 E= 3.734415D+00
MO Center= -1.9D-01, -7.1D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.343825 2 C s 14 -3.582762 1 C s
109 -3.214070 4 C s 101 3.101357 4 C s
136 -2.929977 6 H s 119 2.664285 4 C dxx
126 -2.427339 5 H s 176 -1.991000 10 H s
58 1.778818 2 C dzz 54 1.642843 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.812713D+00
MO Center= -1.5D+00, -5.3D-01, -6.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.264042 7 H s 120 -1.151852 4 C dxy
54 -1.088989 2 C dxy 136 -1.021999 6 H s
102 0.926143 4 C px 126 0.799342 5 H s
119 0.780237 4 C dxx 123 0.701814 4 C dyz
8 -0.674742 1 C py 14 0.654953 1 C s
Vector 153 Occ=0.000000D+00 E= 3.847911D+00
MO Center= -4.0D-01, -1.1D+00, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.756786 6 H s 102 2.511711 4 C px
120 -2.194486 4 C dxy 146 2.025843 7 H s
123 1.822664 4 C dyz 119 1.705297 4 C dxx
126 1.703961 5 H s 109 -1.566592 4 C s
39 -1.399421 2 C s 54 -1.296103 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.946811D+00
MO Center= -5.9D-01, -1.1D+00, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.564014 2 C s 136 0.926063 6 H s
39 0.881218 2 C s 25 -0.838916 1 C dxy
176 -0.836416 10 H s 14 -0.757003 1 C s
102 -0.730623 4 C px 119 -0.702000 4 C dxx
8 0.632215 1 C py 105 -0.543302 4 C s
Vector 155 Occ=0.000000D+00 E= 3.979088D+00
MO Center= -7.0D-01, -6.6D-01, -6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.741411 1 C s 109 -1.583125 4 C s
11 -1.465668 1 C px 136 -1.177396 6 H s
57 1.134607 2 C dyz 157 -1.129802 8 H s
105 1.114717 4 C s 40 -1.099000 2 C px
46 1.077569 2 C pz 110 1.059037 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005880D+00
MO Center= 7.0D-01, -1.8D+00, -2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.010378 2 C s 39 1.605390 2 C s
109 -1.069655 4 C s 80 -0.994210 3 Cl s
10 -0.987873 1 C s 64 -0.897166 3 Cl s
141 0.834684 6 H pz 144 -0.735999 6 H pz
108 0.625400 4 C pz 127 -0.599479 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021513D+00
MO Center= 3.2D-01, -1.6D+00, -2.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.876093 2 C s 14 -1.203302 1 C s
39 -0.976776 2 C s 80 -0.976857 3 Cl s
121 -0.885543 4 C dxz 44 -0.716716 2 C px
109 -0.664206 4 C s 136 -0.592800 6 H s
120 -0.587569 4 C dxy 46 0.577482 2 C pz
Vector 158 Occ=0.000000D+00 E= 4.045040D+00
MO Center= -6.8D-01, -5.6D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.224793 2 C pz 136 1.116047 6 H s
176 1.066974 10 H s 105 -0.875724 4 C s
177 0.827748 10 H s 119 -0.800983 4 C dxx
39 0.789515 2 C s 46 0.786619 2 C pz
64 -0.742279 3 Cl s 35 -0.715026 2 C s
Vector 159 Occ=0.000000D+00 E= 4.059780D+00
MO Center= -1.1D+00, -5.8D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.360076 1 C s 43 -2.134874 2 C s
11 -1.176586 1 C px 39 -1.115896 2 C s
105 1.034629 4 C s 44 1.022841 2 C px
147 -0.871913 7 H s 126 -0.846657 5 H s
64 0.840390 3 Cl s 106 -0.804033 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097432D+00
MO Center= -3.0D-01, -1.0D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.122107 2 C s 39 -1.637563 2 C s
41 1.469329 2 C py 105 1.266722 4 C s
14 -1.138902 1 C s 40 1.091335 2 C px
136 -0.965532 6 H s 64 -0.827688 3 Cl s
166 0.816489 9 H s 119 0.761290 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118240D+00
MO Center= -6.7D-01, -7.3D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.783769 2 C s 105 -1.265437 4 C s
13 1.011075 1 C pz 14 0.975307 1 C s
107 -0.940804 4 C py 101 0.826255 4 C s
43 -0.699573 2 C s 157 -0.691320 8 H s
151 0.686529 7 H pz 154 -0.674721 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136173D+00
MO Center= -1.6D-01, -7.0D-02, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.147918 4 C s 41 1.483356 2 C py
42 -1.070107 2 C pz 10 -1.041099 1 C s
182 0.991922 10 H px 40 -0.957709 2 C px
179 -0.935322 10 H px 39 -0.926031 2 C s
107 0.886657 4 C py 46 -0.753973 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.148467D+00
MO Center= -1.3D+00, -3.8D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.043186 1 C py 39 -0.861004 2 C s
28 0.843716 1 C dyz 43 0.837341 2 C s
163 -0.804097 8 H py 160 0.794440 8 H py
13 0.745432 1 C pz 41 -0.746156 2 C py
10 0.730084 1 C s 14 -0.731042 1 C s
Vector 164 Occ=0.000000D+00 E= 4.196319D+00
MO Center= -5.7D-01, -1.2D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.931369 2 C s 105 -2.276772 4 C s
107 -1.456890 4 C py 10 -1.331254 1 C s
106 1.105275 4 C px 12 1.073585 1 C py
41 -0.948040 2 C py 35 -0.930922 2 C s
43 0.850796 2 C s 40 -0.803576 2 C px
Vector 165 Occ=0.000000D+00 E= 4.289680D+00
MO Center= -8.1D-01, -8.1D-01, -5.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.745795 2 C s 105 -2.419263 4 C s
10 -2.341725 1 C s 11 -1.483880 1 C px
126 1.365905 5 H s 121 1.204700 4 C dxz
103 1.024923 4 C py 40 0.826489 2 C px
55 -0.781244 2 C dxz 37 0.739970 2 C py
Vector 166 Occ=0.000000D+00 E= 4.308751D+00
MO Center= -8.7D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.544570 2 C s 39 2.591450 2 C s
136 2.194372 6 H s 109 -2.047983 4 C s
64 -1.956227 3 Cl s 14 1.781069 1 C s
105 -1.657328 4 C s 119 -1.502677 4 C dxx
146 -1.255398 7 H s 10 1.236123 1 C s
Vector 167 Occ=0.000000D+00 E= 4.568219D+00
MO Center= -2.7D-01, -6.7D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239983 2 C s 64 3.725228 3 Cl s
80 -3.532697 3 Cl s 14 2.470345 1 C s
63 2.208405 3 Cl s 93 -1.491081 3 Cl dyy
95 -1.459483 3 Cl dzz 90 -1.416690 3 Cl dxx
62 -1.216332 3 Cl s 84 -1.070803 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.609873D+00
MO Center= 4.0D-01, 7.1D-01, 6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.708568 3 Cl s 63 6.557885 3 Cl s
90 -4.152768 3 Cl dxx 93 -4.086198 3 Cl dyy
95 -4.071757 3 Cl dzz 43 -3.860349 2 C s
109 3.658600 4 C s 62 -3.539756 3 Cl s
84 -3.072935 3 Cl dxx 87 -3.083660 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837734D+00
MO Center= -2.1D-01, -8.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.775875 2 C s 36 -1.535883 2 C px
7 -1.351628 1 C px 80 -1.262426 3 Cl s
40 -1.063073 2 C px 39 -0.968619 2 C s
64 0.959300 3 Cl s 14 -0.926573 1 C s
24 -0.918719 1 C dxx 103 0.902231 4 C py
Vector 170 Occ=0.000000D+00 E= 4.969151D+00
MO Center= 2.1D-03, -9.4D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.758701 2 C s 14 -1.827933 1 C s
103 -1.206211 4 C py 109 -1.147889 4 C s
37 -1.103896 2 C py 56 0.943285 2 C dyy
101 -0.940006 4 C s 38 0.921257 2 C pz
10 0.866343 1 C s 177 -0.834885 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999325D+00
MO Center= 2.5D-01, -1.2D+00, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.159605 4 C px 102 1.077422 4 C px
137 1.070243 6 H s 46 -0.967047 2 C pz
139 0.875702 6 H px 138 0.773874 6 H s
156 -0.696926 8 H s 178 -0.693248 10 H s
127 -0.688870 5 H s 9 0.666315 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035491D+00
MO Center= -1.4D+00, -7.3D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.281180 9 H s 9 1.156419 1 C pz
22 -1.116296 1 C dyz 126 -1.093488 5 H s
64 -0.986938 3 Cl s 109 -0.979796 4 C s
8 0.917876 1 C py 176 0.906675 10 H s
55 0.899351 2 C dxz 57 0.713169 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050551D+00
MO Center= -1.4D+00, -2.1D-01, -4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611895 2 C s 109 -2.292904 4 C s
8 1.267785 1 C py 146 -1.228009 7 H s
54 1.052061 2 C dxy 39 -0.867720 2 C s
9 -0.861600 1 C pz 14 -0.852996 1 C s
150 0.822676 7 H py 19 -0.740125 1 C dxy
Vector 174 Occ=0.000000D+00 E= 8.711603D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.037803 2 C s 101 5.374694 4 C s
43 -4.219441 2 C s 35 3.898079 2 C s
105 3.454629 4 C s 116 -2.360957 4 C dyy
113 -2.348755 4 C dxx 118 -2.343708 4 C dzz
50 -2.266146 2 C dyy 56 -2.251333 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795194D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.103517 1 C s 6 5.886098 1 C s
39 3.574352 2 C s 105 -3.154208 4 C s
18 -2.818134 1 C dxx 21 -2.812848 1 C dyy
23 -2.820753 1 C dzz 27 -2.274232 1 C dyy
35 2.229833 2 C s 24 -2.216650 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.840216D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.568349 2 C s 105 -5.063681 4 C s
10 -4.772073 1 C s 101 -3.819224 4 C s
35 3.543902 2 C s 6 -2.895314 1 C s
52 -2.008693 2 C dzz 50 -1.977645 2 C dyy
58 -1.978698 2 C dzz 47 -1.949036 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441564D+01
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022349 3 Cl s 63 4.806693 3 Cl s
61 -3.153943 3 Cl s 84 -2.580107 3 Cl dxx
87 -2.582856 3 Cl dyy 89 -2.582542 3 Cl dzz
90 -2.008737 3 Cl dxx 93 -1.994946 3 Cl dyy
95 -1.994816 3 Cl dzz 80 -1.475909 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613683D+01
MO Center= 4.8D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.486016 3 Cl pz 67 -2.464757 3 Cl pz
69 2.383889 3 Cl py 66 2.363263 3 Cl py
43 -1.786547 2 C s 73 1.771931 3 Cl pz
72 -1.696223 3 Cl py 109 1.188280 4 C s
76 -0.970707 3 Cl pz 75 0.926155 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615995D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.238764 3 Cl px 65 3.211519 3 Cl px
71 -2.309377 3 Cl px 74 1.265611 3 Cl px
70 -1.024986 3 Cl pz 67 -1.016474 3 Cl pz
73 0.732687 3 Cl pz 69 -0.654681 3 Cl py
66 -0.649233 3 Cl py 39 0.588175 2 C s
Vector 180 Occ=0.000000D+00 E= 2.723407D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.492221 3 Cl py 69 2.488579 3 Cl py
67 2.242279 3 Cl pz 70 2.238727 3 Cl pz
39 2.032835 2 C s 72 -1.933911 3 Cl py
73 -1.743135 3 Cl pz 75 1.398455 3 Cl py
43 -1.379391 2 C s 76 1.269246 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463220D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.873614 4 C s 39 5.626080 2 C s
101 5.601795 4 C s 97 -3.949168 4 C s
43 -3.637995 2 C s 116 -2.399988 4 C dyy
118 -2.390364 4 C dzz 113 -2.365314 4 C dxx
14 2.352575 1 C s 96 2.243351 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496814D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.318939 1 C s 6 5.383621 1 C s
2 -4.060519 1 C s 39 4.058681 2 C s
105 -3.299948 4 C s 18 -2.482435 1 C dxx
24 -2.489341 1 C dxx 21 -2.450655 1 C dyy
23 -2.462152 1 C dzz 27 -2.408256 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535744D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.067001 2 C s 10 -5.671065 1 C s
105 -4.773604 4 C s 35 3.900374 2 C s
31 -3.767826 2 C s 43 -3.541700 2 C s
58 -2.908415 2 C dzz 53 -2.770014 2 C dxx
56 -2.777940 2 C dyy 109 2.675675 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214181D+02
MO Center= 4.9D-01, 9.7D-01, 7.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978693 3 Cl s 61 -1.764386 3 Cl s
59 -1.555374 3 Cl s 64 1.153283 3 Cl s
63 1.091722 3 Cl s 62 0.778539 3 Cl s
84 -0.619369 3 Cl dxx 87 -0.619900 3 Cl dyy
89 -0.619840 3 Cl dzz 90 -0.455919 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.986 0.966 0.992 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.994 0.990 0.973 0.983 0.775 0.727 0.983 0.888
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.868 0.904 0.911 0.678 0.594 0.604 0.872 0.621 0.950 0.725
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.686 0.939 0.972 0.928 0.993 0.974 0.989 0.990 0.966 0.914
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.933 0.992 0.963 0.965 0.994 0.994 0.983 0.992 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.987 0.950 0.941 0.928 0.984 0.845 0.839 0.839 0.813 0.705
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.729 0.981 0.977 0.799 0.799 0.971 0.984 0.997 0.997 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 0.989 0.993 0.985 0.969 0.955 0.994 0.969 0.961 0.990 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 0.993 0.996 0.994 0.986 0.990 0.990 0.996 0.992 0.962 0.961
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 0.998 0.997 0.994 0.998 0.907 0.917 0.948 0.945 0.944
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.934 0.965 0.981 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.990 0.987 0.976 0.797 0.790 0.969
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.956 0.957 0.962 0.876 0.894 0.912
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.839 0.924 0.965 0.935 0.943 0.930 0.843 0.874 0.983 0.958
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.957 0.994 0.991 0.985 0.715 0.984 0.729 0.966 0.991 0.946
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.922 0.987 0.972 0.973 0.812 0.814 0.967 0.977 0.976 0.746
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.748 0.942 0.964 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.01789014 y = 0.06752404 z = 0.22362494
moments of inertia (a.u.)
------------------
377.565477604961 -37.860463983346 -87.215352733334
-37.860463983346 306.690691740768 -112.528241724897
-87.215352733334 -112.528241724897 464.524889117390
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.297306 1.016730 1.990547 -3.304584
1 0 1 0 -0.620470 2.371884 -0.145553 -2.846802
1 0 0 1 -0.553188 -2.755015 -2.972383 5.174210
2 2 0 0 -23.807766 -74.082761 -72.321779 122.596773
2 1 1 0 -0.587724 -7.258384 -9.549400 16.220059
2 1 0 1 -0.440899 -23.730185 -23.510508 46.799794
2 0 2 0 -24.774750 -92.664324 -82.354381 150.243954
2 0 1 1 -0.944210 -29.229265 -27.008407 55.293462
2 0 0 2 -24.610229 -45.693200 -43.575613 64.658584
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.941432 -0.575403 -1.035142 0.000028 0.000240 -0.000076
2 C -0.081380 -0.561088 -0.958168 0.000200 -0.000063 -0.000087
3 Cl 0.920616 1.828871 1.426514 -0.000070 -0.000101 0.000093
4 C 1.055471 -2.987433 -0.263533 0.000039 -0.000155 0.000230
5 H 0.068159 -4.228196 1.021140 -0.000070 -0.000037 -0.000106
6 H 3.008828 -3.372404 -0.698479 0.000004 0.000033 -0.000164
7 H -3.674717 1.279354 -1.533875 -0.000000 -0.000059 -0.000234
8 H -3.696530 -1.113033 0.803707 0.000009 0.000100 0.000073
9 H -3.578566 -1.948562 -2.435658 -0.000058 -0.000203 0.000207
10 H 0.721818 0.188778 -2.692304 -0.000082 0.000245 0.000064
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.84 |
----------------------------------------
| WALL | 0.06 | 35.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -578.04843844 -4.1D-06 0.00012 0.00005 0.00373 0.00987 4552.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51404 0.00002
2 Stretch 1 7 1.08792 0.00000
3 Stretch 1 8 1.08972 0.00004
4 Stretch 1 9 1.09131 0.00002
5 Stretch 2 3 1.86362 -0.00003
6 Stretch 2 4 1.46479 0.00012
7 Stretch 2 10 1.08638 0.00000
8 Stretch 4 5 1.07992 -0.00001
9 Stretch 4 6 1.07840 0.00003
10 Bend 1 2 3 107.81977 -0.00004
11 Bend 1 2 4 114.38817 -0.00001
12 Bend 1 2 10 111.72757 -0.00003
13 Bend 2 1 7 111.01175 0.00002
14 Bend 2 1 8 110.11025 -0.00003
15 Bend 2 1 9 109.29518 0.00003
16 Bend 2 4 5 119.48628 0.00002
17 Bend 2 4 6 120.37758 -0.00006
18 Bend 3 2 4 107.94354 0.00003
19 Bend 3 2 10 102.28546 0.00001
20 Bend 4 2 10 111.80585 0.00004
21 Bend 5 4 6 118.89677 0.00005
22 Bend 7 1 8 108.74613 0.00002
23 Bend 7 1 9 109.01239 -0.00001
24 Bend 8 1 9 108.62054 -0.00003
25 Torsion 1 2 4 5 -31.91341 0.00004
26 Torsion 1 2 4 6 160.94206 -0.00003
27 Torsion 3 2 1 7 59.11257 0.00007
28 Torsion 3 2 1 8 -61.36871 0.00005
29 Torsion 3 2 1 9 179.39214 0.00009
30 Torsion 3 2 4 5 88.08661 0.00000
31 Torsion 3 2 4 6 -79.05793 -0.00007
32 Torsion 4 2 1 7 179.18166 0.00007
33 Torsion 4 2 1 8 58.70037 0.00005
34 Torsion 4 2 1 9 -60.53878 0.00009
35 Torsion 5 4 2 10 -160.16945 0.00006
36 Torsion 6 4 2 10 32.68601 -0.00001
37 Torsion 7 1 2 10 -52.52269 0.00009
38 Torsion 8 1 2 10 -173.00398 0.00007
39 Torsion 9 1 2 10 67.75688 0.00011
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4550.2
Time prior to 1st pass: 4550.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484380179 -7.34D+02 2.77D-05 7.37D-06 4572.6
2.04D-05 7.00D-06
d= 0,ls=0.0,diis 2 -578.0484436055 -5.59D-06 6.75D-06 2.71D-07 4594.9
6.30D-06 2.88D-07
d= 0,ls=0.0,diis 3 -578.0484439213 -3.16D-07 2.12D-06 7.35D-08 4617.3
1.94D-06 7.26D-08
Total DFT energy = -578.048443921262
One electron energy = -1102.606391322937
Coulomb energy = 415.153008677777
Exchange-Corr. energy = -46.664014787041
Nuclear repulsion energy = 156.068953510938
Numeric. integr. density = 40.999990932896
Total iterative time = 67.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061563D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453158 2 C s
39 0.072630 2 C s 43 -0.026874 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056954D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048939 4 C s 101 0.031549 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054763D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453582 1 C s
10 0.052869 1 C s 6 0.030871 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794853D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498409 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521079D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.934485 3 Cl py 67 0.772396 3 Cl pz
65 0.252473 3 Cl px 69 0.253346 3 Cl py
70 0.209403 3 Cl pz 68 0.068452 3 Cl px
72 0.034500 3 Cl py 73 0.028794 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513589D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.744812 3 Cl py 65 0.738993 3 Cl px
67 0.659071 3 Cl pz 69 -0.201814 3 Cl py
68 0.200239 3 Cl px 70 0.178583 3 Cl pz
71 0.026705 3 Cl px 72 -0.026671 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513203D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.961895 3 Cl px 67 -0.709483 3 Cl pz
66 0.326562 3 Cl py 68 0.260631 3 Cl px
70 -0.192235 3 Cl pz 69 0.088486 3 Cl py
71 0.034665 3 Cl px 73 -0.025597 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.648377D-01
MO Center= 8.0D-02, 6.0D-02, 2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422835 3 Cl s 35 0.312354 2 C s
62 -0.247109 3 Cl s 101 0.169941 4 C s
6 0.149727 1 C s 64 0.136624 3 Cl s
61 -0.128557 3 Cl s 31 -0.109213 2 C s
105 0.091635 4 C s 80 0.088545 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.580913D-01
MO Center= 2.5D-04, 6.5D-02, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501320 3 Cl s 62 -0.292223 3 Cl s
6 -0.214559 1 C s 101 -0.205614 4 C s
64 0.195542 3 Cl s 35 -0.165403 2 C s
61 -0.152327 3 Cl s 105 -0.100637 4 C s
109 -0.097958 4 C s 43 0.091241 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966968D-01
MO Center= -5.2D-01, -8.3D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340628 4 C s 6 0.334729 1 C s
105 -0.166588 4 C s 10 0.129810 1 C s
2 -0.118740 1 C s 97 0.118523 4 C s
36 -0.098494 2 C px 1 -0.077541 1 C s
96 0.076566 4 C s 146 0.069747 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740212D-01
MO Center= -8.1D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336366 2 C s 101 -0.207820 4 C s
6 -0.158710 1 C s 63 -0.156691 3 Cl s
176 0.116594 10 H s 105 -0.112365 4 C s
175 0.111367 10 H s 31 -0.102449 2 C s
64 -0.097145 3 Cl s 103 0.097046 4 C py
Vector 13 Occ=1.000000D+00 E=-5.645759D-01
MO Center= 1.2D-02, -7.7D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194872 2 C s 102 0.185288 4 C px
136 0.156001 6 H s 38 -0.147616 2 C pz
98 0.128617 4 C px 135 0.115428 6 H s
42 -0.108273 2 C pz 9 -0.099401 1 C pz
34 -0.096710 2 C pz 146 0.095847 7 H s
Vector 14 Occ=1.000000D+00 E=-5.232418D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178468 1 C py 37 0.154427 2 C py
166 -0.154794 9 H s 64 -0.150070 3 Cl s
76 -0.138069 3 Cl pz 75 -0.123721 3 Cl py
4 0.121985 1 C py 74 -0.116179 3 Cl px
165 -0.116124 9 H s 12 0.112981 1 C py
Vector 15 Occ=1.000000D+00 E=-5.115359D-01
MO Center= -2.5D-01, -9.3D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188191 4 C py 126 -0.165559 5 H s
36 0.141102 2 C px 156 0.135499 8 H s
99 0.127557 4 C py 125 -0.122955 5 H s
7 -0.121972 1 C px 75 -0.121052 3 Cl py
9 0.110766 1 C pz 38 0.109983 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568357D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181601 2 C px 7 0.168925 1 C px
75 0.154055 3 Cl py 40 -0.141486 2 C px
102 0.125803 4 C px 9 0.122797 1 C pz
104 -0.121416 4 C pz 136 0.119055 6 H s
76 0.118044 3 Cl pz 32 -0.116750 2 C px
Vector 17 Occ=1.000000D+00 E=-4.469577D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171733 1 C py 43 -0.158697 2 C s
156 -0.159160 8 H s 76 0.155424 3 Cl pz
146 0.145404 7 H s 12 0.141466 1 C py
37 -0.137855 2 C py 9 -0.131373 1 C pz
103 0.121840 4 C py 4 0.119587 1 C py
Vector 18 Occ=1.000000D+00 E=-4.363246D-01
MO Center= -5.6D-01, -2.5D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214616 3 Cl py 166 -0.147934 9 H s
66 -0.137599 3 Cl py 9 0.136192 1 C pz
102 -0.134027 4 C px 8 0.131708 1 C py
38 -0.119397 2 C pz 76 0.116786 3 Cl pz
42 -0.111940 2 C pz 78 0.111142 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.653889D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.312199 3 Cl px 76 0.310236 3 Cl pz
75 -0.282861 3 Cl py 77 0.211154 3 Cl px
78 -0.205385 3 Cl py 79 0.202857 3 Cl pz
65 -0.192042 3 Cl px 67 -0.191439 3 Cl pz
66 0.173893 3 Cl py 71 0.145839 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.582828D-01
MO Center= 3.6D-01, 7.8D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.419987 3 Cl px 76 -0.294481 3 Cl pz
77 0.290069 3 Cl px 65 -0.258177 3 Cl px
79 -0.207604 3 Cl pz 71 0.196874 3 Cl px
67 0.180353 3 Cl pz 75 0.142708 3 Cl py
73 -0.137361 3 Cl pz 176 -0.132965 10 H s
Vector 21 Occ=1.000000D+00 E=-2.861174D-01
MO Center= 4.9D-01, -1.1D+00, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.335010 4 C pz 104 0.305048 4 C pz
75 0.273961 3 Cl py 43 0.248842 2 C s
107 0.203138 4 C py 80 -0.200129 3 Cl s
100 0.199308 4 C pz 78 0.194057 3 Cl py
103 0.183970 4 C py 66 -0.162426 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.211970D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.060097 1 C s 109 3.076108 4 C s
43 -1.923941 2 C s 178 -1.618991 10 H s
168 -1.547337 9 H s 128 -1.196221 5 H s
138 -1.098560 6 H s 44 1.012448 2 C px
148 -0.856545 7 H s 46 -0.837413 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.329995D-02
MO Center= -4.6D-01, -1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.185089 2 C s 14 -4.348211 1 C s
178 -3.244902 10 H s 128 2.206329 5 H s
158 1.445982 8 H s 109 -1.316871 4 C s
138 -1.089696 6 H s 110 0.823743 4 C px
80 -0.781832 3 Cl s 168 0.778288 9 H s
Vector 24 Occ=0.000000D+00 E= 1.559512D-02
MO Center= 1.4D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.194905 1 C s 109 -2.966638 4 C s
138 2.970472 6 H s 148 -1.967901 7 H s
128 1.471498 5 H s 110 -1.024010 4 C px
178 -0.872392 10 H s 168 -0.793702 9 H s
158 -0.756059 8 H s 43 -0.722884 2 C s
Vector 25 Occ=0.000000D+00 E= 3.107441D-02
MO Center= -2.1D+00, -9.0D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.589661 9 H s 158 -2.398429 8 H s
43 2.368737 2 C s 148 -2.274042 7 H s
14 -1.332140 1 C s 16 1.208652 1 C py
17 1.138994 1 C pz 80 -0.830339 3 Cl s
15 -0.486941 1 C px 44 -0.487496 2 C px
Vector 26 Occ=0.000000D+00 E= 3.897187D-02
MO Center= -3.2D-02, -8.3D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.359921 2 C s 138 4.700347 6 H s
14 -4.532801 1 C s 128 -3.989787 5 H s
178 -3.842110 10 H s 109 -3.350426 4 C s
110 -2.202199 4 C px 148 2.064364 7 H s
112 1.612610 4 C pz 80 -1.527573 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.794913D-02
MO Center= -5.6D-01, -3.0D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.877851 2 C s 128 3.991257 5 H s
80 -3.580233 3 Cl s 138 -3.520176 6 H s
158 -3.439905 8 H s 109 -3.082320 4 C s
148 2.971798 7 H s 46 2.854118 2 C pz
110 2.689769 4 C px 14 1.750998 1 C s
Vector 28 Occ=0.000000D+00 E= 4.871505D-02
MO Center= -1.6D-01, 4.5D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.065291 4 C s 43 6.927082 2 C s
148 3.336172 7 H s 80 3.204229 3 Cl s
14 -3.161702 1 C s 158 -3.130143 8 H s
45 -2.477452 2 C py 128 1.974735 5 H s
110 1.703073 4 C px 82 -1.320854 3 Cl py
Vector 29 Occ=0.000000D+00 E= 7.407223D-02
MO Center= 2.8D-01, -3.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.646533 2 C s 109 -9.824587 4 C s
14 -8.405109 1 C s 168 -3.845641 9 H s
178 3.841054 10 H s 46 3.304304 2 C pz
15 -3.243815 1 C px 45 -2.953837 2 C py
111 -2.604529 4 C py 44 -2.497487 2 C px
Vector 30 Occ=0.000000D+00 E= 8.688506D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.586232 4 C s 43 -5.031079 2 C s
45 4.698594 2 C py 111 2.754912 4 C py
158 -2.740066 8 H s 80 -2.460658 3 Cl s
16 -2.294895 1 C py 14 1.801863 1 C s
128 1.340455 5 H s 148 1.187354 7 H s
Vector 31 Occ=0.000000D+00 E= 8.993651D-02
MO Center= -6.0D-01, -5.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.473872 2 C s 14 -11.795546 1 C s
109 -6.251163 4 C s 44 -5.096087 2 C px
15 -4.659223 1 C px 178 2.378766 10 H s
80 -2.182552 3 Cl s 110 2.037336 4 C px
148 -1.854863 7 H s 46 1.807938 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052733D-01
MO Center= -1.4D-01, 1.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.581261 2 C s 109 -11.509187 4 C s
14 -5.865087 1 C s 45 -4.812964 2 C py
111 -3.945351 4 C py 168 3.243306 9 H s
15 -2.475585 1 C px 17 2.455967 1 C pz
138 -2.407826 6 H s 110 2.255267 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107554D-01
MO Center= 1.6D-01, -3.3D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.211726 2 C s 14 -3.773811 1 C s
128 -3.386070 5 H s 44 -2.589668 2 C px
158 2.581460 8 H s 111 -2.238467 4 C py
80 -2.109649 3 Cl s 45 2.021018 2 C py
109 1.378905 4 C s 16 -1.248765 1 C py
Vector 34 Occ=0.000000D+00 E= 1.255748D-01
MO Center= -3.8D-01, -1.0D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.390134 4 C s 14 -12.814544 1 C s
43 -11.696473 2 C s 44 -8.657587 2 C px
46 -7.672663 2 C pz 45 6.821590 2 C py
80 5.362408 3 Cl s 111 5.243434 4 C py
15 -4.902001 1 C px 158 -4.884570 8 H s
Vector 35 Occ=0.000000D+00 E= 1.290062D-01
MO Center= 7.4D-01, -3.2D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.608087 1 C s 44 9.056681 2 C px
109 -7.269386 4 C s 111 -3.938054 4 C py
112 3.291874 4 C pz 128 -3.204273 5 H s
43 3.001456 2 C s 15 2.930031 1 C px
178 -2.505028 10 H s 81 -2.033016 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.295846D-01
MO Center= -4.2D-01, -2.1D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.766330 1 C s 43 -11.698254 2 C s
44 5.648993 2 C px 80 4.177045 3 Cl s
15 3.699194 1 C px 46 -3.272731 2 C pz
111 -3.220674 4 C py 128 -3.069498 5 H s
45 -2.131114 2 C py 112 1.700343 4 C pz
Vector 37 Occ=0.000000D+00 E= 1.322861D-01
MO Center= 1.1D-01, -1.9D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.036695 2 C s 80 -10.524046 3 Cl s
14 -7.174789 1 C s 46 5.780567 2 C pz
45 4.375385 2 C py 109 -4.280459 4 C s
15 -3.659778 1 C px 83 3.277319 3 Cl pz
17 -2.626964 1 C pz 112 -2.151084 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.366296D-01
MO Center= -3.9D-01, -6.7D-02, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.745891 2 C px 109 -4.159686 4 C s
168 3.850273 9 H s 111 -3.562497 4 C py
128 -3.446006 5 H s 15 3.181029 1 C px
43 -2.145189 2 C s 105 2.043711 4 C s
158 1.743860 8 H s 110 -1.690569 4 C px
Vector 39 Occ=0.000000D+00 E= 1.489022D-01
MO Center= -2.8D-01, -6.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.119024 2 C s 14 -10.353555 1 C s
110 5.313431 4 C px 138 -5.027115 6 H s
178 -4.444206 10 H s 148 3.959541 7 H s
158 2.937226 8 H s 128 2.744832 5 H s
109 -2.710690 4 C s 16 -2.263728 1 C py
Vector 40 Occ=0.000000D+00 E= 1.510679D-01
MO Center= -2.4D-01, -5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.597887 1 C s 109 -6.366913 4 C s
148 5.166842 7 H s 138 -4.983146 6 H s
110 4.738506 4 C px 46 4.606500 2 C pz
16 -4.572196 1 C py 178 4.463934 10 H s
111 -4.094987 4 C py 15 3.260814 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621750D-01
MO Center= 5.4D-01, -8.9D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.627536 4 C s 14 -14.039746 1 C s
44 -7.715839 2 C px 46 5.166009 2 C pz
178 5.093451 10 H s 138 -4.413707 6 H s
15 -3.900005 1 C px 111 3.226685 4 C py
112 -3.105949 4 C pz 43 -3.084230 2 C s
Vector 42 Occ=0.000000D+00 E= 1.690366D-01
MO Center= -5.0D-01, -1.0D+00, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.065711 2 C s 14 -24.026157 1 C s
138 8.244020 6 H s 128 -7.734245 5 H s
109 -6.937008 4 C s 110 -6.922397 4 C px
15 -5.027002 1 C px 112 5.029168 4 C pz
178 -4.832695 10 H s 46 -2.995283 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838319D-01
MO Center= -1.1D+00, -6.8D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.884650 4 C s 43 -9.737960 2 C s
168 6.523841 9 H s 80 -5.347943 3 Cl s
148 -5.311687 7 H s 45 5.121405 2 C py
16 4.680215 1 C py 110 -4.068217 4 C px
111 3.189175 4 C py 46 -2.836266 2 C pz
Vector 44 Occ=0.000000D+00 E= 1.846565D-01
MO Center= -8.1D-01, -8.6D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.942586 2 C s 109 -26.792907 4 C s
14 -19.115619 1 C s 80 -8.639821 3 Cl s
110 7.677107 4 C px 44 -7.441370 2 C px
46 7.034194 2 C pz 158 -6.244224 8 H s
128 5.197760 5 H s 45 -4.791906 2 C py
Vector 45 Occ=0.000000D+00 E= 2.165255D-01
MO Center= -8.6D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.426746 4 C s 43 -6.366502 2 C s
45 6.038963 2 C py 178 -4.148180 10 H s
46 -3.544842 2 C pz 111 3.232245 4 C py
147 -2.567867 7 H s 158 -2.179532 8 H s
177 -2.149166 10 H s 14 2.084450 1 C s
Vector 46 Occ=0.000000D+00 E= 2.299883D-01
MO Center= -8.2D-01, -8.6D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.340604 2 C s 14 -15.827463 1 C s
44 -7.869182 2 C px 80 -4.329450 3 Cl s
15 -3.965913 1 C px 109 -3.875977 4 C s
110 3.313428 4 C px 127 3.027370 5 H s
128 2.493680 5 H s 167 2.400883 9 H s
Vector 47 Occ=0.000000D+00 E= 2.388596D-01
MO Center= -6.1D-01, -1.1D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.262833 4 C s 43 -13.735477 2 C s
80 -13.171525 3 Cl s 45 8.721489 2 C py
14 5.845180 1 C s 110 -5.155721 4 C px
111 3.967745 4 C py 16 3.229067 1 C py
64 3.032516 3 Cl s 168 2.956699 9 H s
Vector 48 Occ=0.000000D+00 E= 2.493188D-01
MO Center= 1.5D-01, -3.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.456973 2 C s 80 -18.304550 3 Cl s
14 -9.331482 1 C s 46 7.766333 2 C pz
82 4.078254 3 Cl py 110 3.863838 4 C px
137 -3.713948 6 H s 138 -3.676366 6 H s
83 3.196255 3 Cl pz 10 -2.878719 1 C s
Vector 49 Occ=0.000000D+00 E= 2.835171D-01
MO Center= 2.8D-01, -8.0D-01, -4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.787388 2 C s 109 -10.181787 4 C s
14 -7.813206 1 C s 44 5.131739 2 C px
110 -4.791599 4 C px 177 -4.075384 10 H s
112 4.029166 4 C pz 111 -3.757664 4 C py
128 -3.613570 5 H s 138 3.628810 6 H s
Vector 50 Occ=0.000000D+00 E= 2.993789D-01
MO Center= -7.5D-01, -2.2D-01, -4.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.515290 1 C s 43 -22.259482 2 C s
10 9.295869 1 C s 39 -8.799645 2 C s
109 8.202698 4 C s 178 5.099337 10 H s
147 -3.950504 7 H s 105 3.794423 4 C s
148 -3.778414 7 H s 157 -3.776403 8 H s
Vector 51 Occ=0.000000D+00 E= 3.040145D-01
MO Center= -6.0D-02, -7.6D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.962134 1 C s 109 -8.758528 4 C s
110 6.735682 4 C px 46 4.654452 2 C pz
138 -4.621202 6 H s 15 4.433593 1 C px
45 -3.777655 2 C py 137 -3.128972 6 H s
127 3.095317 5 H s 40 -3.030213 2 C px
Vector 52 Occ=0.000000D+00 E= 3.389171D-01
MO Center= -7.1D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.780692 2 C s 109 -24.273560 4 C s
80 -18.696094 3 Cl s 46 7.921898 2 C pz
157 -5.864230 8 H s 14 5.741584 1 C s
177 -5.459163 10 H s 111 -5.172473 4 C py
110 4.341032 4 C px 167 -3.905759 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155646D-01
MO Center= -5.3D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.551261 4 C s 10 -5.273719 1 C s
14 -3.200377 1 C s 101 -2.635044 4 C s
167 2.464307 9 H s 44 -2.043694 2 C px
6 1.876822 1 C s 16 1.687462 1 C py
168 1.647034 9 H s 107 1.535727 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215802D-01
MO Center= 1.0D-01, 3.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.909632 2 C s 14 -6.416207 1 C s
109 -6.411348 4 C s 10 -5.306482 1 C s
105 -4.804195 4 C s 80 -4.677122 3 Cl s
39 -2.709674 2 C s 46 2.551803 2 C pz
45 -2.313566 2 C py 44 -2.166369 2 C px
Vector 55 Occ=0.000000D+00 E= 4.412585D-01
MO Center= -4.8D-01, 2.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.067310 2 C s 109 -6.821319 4 C s
46 5.060521 2 C pz 10 -4.312049 1 C s
105 -3.870832 4 C s 178 3.727576 10 H s
39 3.502905 2 C s 110 3.303403 4 C px
44 -3.257578 2 C px 45 -2.960822 2 C py
Vector 56 Occ=0.000000D+00 E= 4.479844D-01
MO Center= -3.4D-01, -8.0D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.000045 2 C s 10 4.914516 1 C s
128 4.386490 5 H s 80 -4.260994 3 Cl s
110 4.080214 4 C px 138 -3.664486 6 H s
147 -3.033101 7 H s 112 -2.831781 4 C pz
137 -2.271052 6 H s 127 2.243259 5 H s
Vector 57 Occ=0.000000D+00 E= 4.544913D-01
MO Center= 3.4D-01, -3.1D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.092392 4 C s 43 -8.631240 2 C s
105 -4.647102 4 C s 39 3.977434 2 C s
64 -3.188989 3 Cl s 45 3.054680 2 C py
14 2.539107 1 C s 80 -2.127140 3 Cl s
111 2.093535 4 C py 148 -2.085670 7 H s
Vector 58 Occ=0.000000D+00 E= 4.776560D-01
MO Center= -1.3D-01, -2.9D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.239104 4 C s 39 -5.959471 2 C s
10 5.552098 1 C s 43 -3.721038 2 C s
14 -2.901823 1 C s 64 2.817840 3 Cl s
109 -2.497899 4 C s 17 -2.193774 1 C pz
46 2.129790 2 C pz 101 -1.939481 4 C s
Vector 59 Occ=0.000000D+00 E= 4.918488D-01
MO Center= 3.4D-02, 1.4D-01, -8.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.998518 4 C s 10 6.559805 1 C s
43 -3.978356 2 C s 14 -3.080915 1 C s
80 2.998971 3 Cl s 39 -2.873764 2 C s
44 -1.950243 2 C px 6 -1.877747 1 C s
137 -1.736311 6 H s 16 -1.639987 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960947D-01
MO Center= 2.8D-01, 8.2D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.791467 2 C s 10 -3.358207 1 C s
14 3.365358 1 C s 44 2.315402 2 C px
43 -1.972275 2 C s 77 -1.862389 3 Cl px
15 1.681430 1 C px 138 -1.533098 6 H s
158 1.239944 8 H s 148 1.125910 7 H s
Vector 61 Occ=0.000000D+00 E= 5.071712D-01
MO Center= -2.3D-01, 9.1D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.685007 2 C s 14 -10.863836 1 C s
39 -8.619673 2 C s 10 8.260890 1 C s
109 -7.578673 4 C s 46 7.370641 2 C pz
80 -5.713097 3 Cl s 44 -4.433996 2 C px
178 4.033024 10 H s 45 -2.632598 2 C py
Vector 62 Occ=0.000000D+00 E= 5.203366D-01
MO Center= 5.1D-03, -3.3D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.223276 2 C s 14 -11.938565 1 C s
80 -5.841674 3 Cl s 105 -4.180340 4 C s
44 -2.597534 2 C px 15 -2.456623 1 C px
177 -2.144764 10 H s 109 2.117628 4 C s
178 -1.957624 10 H s 40 1.790423 2 C px
Vector 63 Occ=0.000000D+00 E= 5.278783D-01
MO Center= 2.8D-01, -4.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.326154 2 C s 43 -7.781122 2 C s
109 6.079374 4 C s 14 -4.470146 1 C s
105 -3.718645 4 C s 45 2.804265 2 C py
44 -2.729025 2 C px 111 2.682614 4 C py
46 -2.490232 2 C pz 35 -2.473450 2 C s
Vector 64 Occ=0.000000D+00 E= 5.471852D-01
MO Center= 3.4D-03, -8.9D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.029096 4 C s 109 -4.053639 4 C s
138 2.884960 6 H s 43 2.538230 2 C s
110 -1.942678 4 C px 46 -1.871455 2 C pz
101 -1.869344 4 C s 168 1.812754 9 H s
16 1.725665 1 C py 112 1.678548 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542119D-01
MO Center= -2.5D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.261979 2 C s 10 -7.443637 1 C s
177 -3.319937 10 H s 14 3.293683 1 C s
35 -3.072065 2 C s 43 2.712958 2 C s
80 -2.274201 3 Cl s 6 2.151146 1 C s
158 -2.104387 8 H s 53 -1.866438 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.688122D-01
MO Center= -2.7D-01, -7.3D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.686293 4 C s 80 -6.209365 3 Cl s
14 5.929902 1 C s 10 5.302625 1 C s
64 3.083102 3 Cl s 127 -3.089218 5 H s
167 -2.366929 9 H s 137 -2.226229 6 H s
46 2.147984 2 C pz 15 1.943189 1 C px
Vector 67 Occ=0.000000D+00 E= 5.758499D-01
MO Center= -6.7D-01, -8.3D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.438557 2 C s 39 -7.388727 2 C s
14 -6.392890 1 C s 80 -3.712802 3 Cl s
109 -3.388321 4 C s 105 3.255102 4 C s
167 2.697199 9 H s 110 2.374613 4 C px
10 -2.219304 1 C s 12 1.910918 1 C py
Vector 68 Occ=0.000000D+00 E= 5.847719D-01
MO Center= -2.9D-01, -7.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.203085 1 C s 43 3.592721 2 C s
105 -3.503672 4 C s 128 -2.284477 5 H s
147 -2.281676 7 H s 137 2.253534 6 H s
168 2.160196 9 H s 6 -2.145022 1 C s
112 1.818187 4 C pz 44 1.777478 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952825D-01
MO Center= -7.8D-01, -1.7D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.980859 2 C s 14 -6.027594 1 C s
105 -3.887880 4 C s 10 -3.141252 1 C s
147 3.048175 7 H s 148 -2.600113 7 H s
12 -2.553753 1 C py 15 -2.121242 1 C px
44 -2.103519 2 C px 40 1.908119 2 C px
Vector 70 Occ=0.000000D+00 E= 6.111018D-01
MO Center= -7.9D-01, -4.6D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.083254 2 C s 14 6.074612 1 C s
80 -6.049324 3 Cl s 44 3.865192 2 C px
11 -2.845487 1 C px 157 -2.800663 8 H s
15 2.697410 1 C px 158 2.607725 8 H s
13 2.572693 1 C pz 35 -2.437320 2 C s
Vector 71 Occ=0.000000D+00 E= 6.153326D-01
MO Center= -6.4D-01, -3.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.599628 2 C s 105 -4.615800 4 C s
157 -2.219839 8 H s 109 -1.840358 4 C s
41 -1.690621 2 C py 127 1.671501 5 H s
12 -1.634521 1 C py 11 -1.585191 1 C px
147 1.393540 7 H s 110 1.243512 4 C px
Vector 72 Occ=0.000000D+00 E= 6.184571D-01
MO Center= -3.6D-01, -3.2D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.436955 2 C s 109 -9.375843 4 C s
64 -3.885676 3 Cl s 39 3.846795 2 C s
10 -3.310272 1 C s 110 2.926392 4 C px
14 -2.780837 1 C s 167 -2.602007 9 H s
46 2.169415 2 C pz 11 -1.919653 1 C px
Vector 73 Occ=0.000000D+00 E= 6.359541D-01
MO Center= 5.0D-02, -5.2D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.051137 2 C s 14 -15.869763 1 C s
39 12.511708 2 C s 109 -10.249693 4 C s
10 -7.015133 1 C s 177 -5.969546 10 H s
64 -5.191172 3 Cl s 105 -4.206737 4 C s
15 -2.776360 1 C px 178 -2.664918 10 H s
Vector 74 Occ=0.000000D+00 E= 6.623880D-01
MO Center= 2.8D-01, -9.2D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.852992 2 C s 109 -9.507762 4 C s
10 6.152396 1 C s 110 4.988341 4 C px
46 4.734129 2 C pz 137 -4.044103 6 H s
80 -3.932850 3 Cl s 44 -3.586188 2 C px
64 -3.582071 3 Cl s 106 3.499526 4 C px
Vector 75 Occ=0.000000D+00 E= 6.707006D-01
MO Center= -4.6D-01, -4.5D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.665193 4 C s 14 -8.275106 1 C s
43 -8.274150 2 C s 10 -7.936174 1 C s
64 7.177240 3 Cl s 157 4.052480 8 H s
167 3.230644 9 H s 45 2.907676 2 C py
177 2.869811 10 H s 147 2.568027 7 H s
Vector 76 Occ=0.000000D+00 E= 6.960448D-01
MO Center= 4.2D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.385118 4 C s 80 9.564181 3 Cl s
39 -9.249809 2 C s 109 -8.837315 4 C s
10 -4.944932 1 C s 45 -4.763618 2 C py
107 4.626379 4 C py 41 4.468334 2 C py
43 -4.050778 2 C s 40 -3.007603 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331469D-01
MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.856853 2 C s 109 -12.447396 4 C s
80 -10.212292 3 Cl s 39 -9.399966 2 C s
14 5.226529 1 C s 105 5.022118 4 C s
46 4.603646 2 C pz 64 4.137663 3 Cl s
35 3.458649 2 C s 157 -3.403399 8 H s
Vector 78 Occ=0.000000D+00 E= 7.403772D-01
MO Center= -5.4D-01, -5.4D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.299973 2 C s 39 -15.915562 2 C s
14 -11.406545 1 C s 10 10.905722 1 C s
109 -8.024634 4 C s 40 4.456137 2 C px
35 4.249265 2 C s 11 3.266526 1 C px
105 3.153928 4 C s 58 2.599806 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.937093D-01
MO Center= -1.4D-01, -3.2D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.625953 2 C s 43 -10.656402 2 C s
14 8.324661 1 C s 10 -4.700603 1 C s
105 -3.841505 4 C s 35 -2.971383 2 C s
80 2.339173 3 Cl s 11 -1.991001 1 C px
110 1.841582 4 C px 15 1.806825 1 C px
Vector 80 Occ=0.000000D+00 E= 8.122954D-01
MO Center= -3.4D-01, -6.6D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.976709 2 C s 14 3.909045 1 C s
43 -2.996162 2 C s 109 2.461831 4 C s
106 -2.360168 4 C px 105 -2.291292 4 C s
12 2.005938 1 C py 10 -1.893314 1 C s
136 1.878803 6 H s 147 -1.631071 7 H s
Vector 81 Occ=0.000000D+00 E= 8.539349D-01
MO Center= -3.9D-01, -3.5D-01, -3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.575894 1 C s 14 -4.536011 1 C s
39 -4.418492 2 C s 43 3.806353 2 C s
105 -3.055348 4 C s 64 2.351844 3 Cl s
6 -1.729043 1 C s 11 1.410870 1 C px
110 -1.296604 4 C px 101 1.265436 4 C s
Vector 82 Occ=0.000000D+00 E= 8.701668D-01
MO Center= 1.4D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.482718 2 C s 64 7.513546 3 Cl s
39 -5.875721 2 C s 80 -4.771007 3 Cl s
63 -2.806445 3 Cl s 105 -2.281324 4 C s
10 1.781158 1 C s 90 -1.744987 3 Cl dxx
35 1.505480 2 C s 93 -1.505929 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.104737D-01
MO Center= -4.5D-01, -7.2D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.286572 2 C s 40 -1.596738 2 C px
106 1.577527 4 C px 80 -1.450662 3 Cl s
136 -1.452814 6 H s 44 1.407215 2 C px
109 -1.253568 4 C s 41 1.196916 2 C py
110 -1.134477 4 C px 128 -1.068869 5 H s
Vector 84 Occ=0.000000D+00 E= 9.589907D-01
MO Center= -2.8D-01, -1.1D+00, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.644940 2 C s 106 2.469153 4 C px
10 -2.007028 1 C s 40 -1.731246 2 C px
136 -1.308070 6 H s 44 1.011645 2 C px
14 0.979886 1 C s 42 0.974970 2 C pz
110 -0.963278 4 C px 109 -0.929163 4 C s
Vector 85 Occ=0.000000D+00 E= 9.736148D-01
MO Center= 2.6D-01, -1.1D+00, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.146764 2 C s 109 -6.325641 4 C s
10 -5.068384 1 C s 105 3.887581 4 C s
64 3.593675 3 Cl s 39 -3.065232 2 C s
42 -2.576776 2 C pz 80 -2.481944 3 Cl s
40 -1.679460 2 C px 6 1.615558 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010557D+00
MO Center= -4.9D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.502886 2 C pz 39 4.113014 2 C s
40 -3.169649 2 C px 41 -3.163298 2 C py
105 -3.097690 4 C s 176 2.630271 10 H s
43 -2.528691 2 C s 106 2.234076 4 C px
177 2.152352 10 H s 13 -1.812828 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.043801D+00
MO Center= -4.1D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.386265 2 C s 43 -3.984192 2 C s
10 -3.288010 1 C s 105 -3.082256 4 C s
64 2.784765 3 Cl s 14 2.466026 1 C s
46 -2.297761 2 C pz 41 -1.932214 2 C py
109 1.750490 4 C s 110 -1.725741 4 C px
Vector 88 Occ=0.000000D+00 E= 1.058018D+00
MO Center= 4.6D-02, -6.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.940113 3 Cl s 39 5.432948 2 C s
14 2.797538 1 C s 35 -2.041718 2 C s
63 1.972410 3 Cl s 58 -1.497379 2 C dzz
177 -1.488511 10 H s 41 1.448681 2 C py
78 1.274131 3 Cl py 109 1.212325 4 C s
Vector 89 Occ=0.000000D+00 E= 1.086692D+00
MO Center= -6.6D-01, -5.0D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.576666 2 C s 105 -5.418982 4 C s
39 4.929742 2 C s 109 -2.014300 4 C s
12 -1.946882 1 C py 64 -1.853130 3 Cl s
101 1.640714 4 C s 107 -1.607752 4 C py
80 -1.591586 3 Cl s 106 1.289709 4 C px
Vector 90 Occ=0.000000D+00 E= 1.107747D+00
MO Center= -2.8D-01, -1.0D+00, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.446006 1 C s 109 -2.266439 4 C s
64 2.084636 3 Cl s 41 2.073016 2 C py
43 -2.079956 2 C s 105 1.975567 4 C s
40 -1.783516 2 C px 12 -1.761602 1 C py
39 -1.685941 2 C s 146 1.427505 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159993D+00
MO Center= -9.8D-01, -3.7D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.048758 1 C pz 42 -3.977157 2 C pz
10 3.278325 1 C s 39 -2.424733 2 C s
43 -2.160006 2 C s 14 1.849576 1 C s
166 1.780063 9 H s 64 1.688643 3 Cl s
41 -1.638258 2 C py 6 -1.542651 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186003D+00
MO Center= -9.3D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.428104 2 C s 39 7.010498 2 C s
14 -4.996733 1 C s 10 -4.372743 1 C s
64 -3.806666 3 Cl s 105 -3.297954 4 C s
109 -2.796498 4 C s 44 -2.426415 2 C px
27 2.137267 1 C dyy 6 2.054497 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200655D+00
MO Center= -4.6D-01, -7.7D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.394040 2 C s 109 -4.656546 4 C s
41 4.398192 2 C py 101 2.984442 4 C s
46 2.830951 2 C pz 105 -2.759464 4 C s
10 -2.600706 1 C s 45 -2.589414 2 C py
119 2.580819 4 C dxx 64 -2.547550 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.215565D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.803231 2 C s 10 -2.751616 1 C s
14 2.748157 1 C s 64 -2.611946 3 Cl s
42 2.517077 2 C pz 35 -1.845007 2 C s
43 -1.602285 2 C s 41 -1.433260 2 C py
121 1.393827 4 C dxz 6 1.366967 1 C s
Vector 95 Occ=0.000000D+00 E= 1.237101D+00
MO Center= -4.9D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.825363 4 C s 43 -4.652579 2 C s
101 -3.763376 4 C s 10 -2.741076 1 C s
46 -2.727885 2 C pz 119 -2.664558 4 C dxx
124 -2.558353 4 C dzz 109 1.946457 4 C s
80 1.725362 3 Cl s 122 -1.660967 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.270989D+00
MO Center= -3.4D-01, -8.5D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.451922 2 C s 105 -10.425435 4 C s
39 9.521545 2 C s 14 -4.920141 1 C s
107 -4.096047 4 C py 10 -3.666631 1 C s
80 -2.705590 3 Cl s 101 2.655703 4 C s
106 2.327980 4 C px 124 2.305146 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282194D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.743073 1 C s 105 -4.424333 4 C s
11 3.541247 1 C px 6 -3.344651 1 C s
29 -3.077829 1 C dzz 109 2.961680 4 C s
40 2.493140 2 C px 27 -2.359064 1 C dyy
157 -1.848506 8 H s 35 -1.631499 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316542D+00
MO Center= -1.3D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.357166 2 C px 43 -3.784485 2 C s
10 3.702131 1 C s 109 2.941414 4 C s
11 2.380555 1 C px 105 -2.295341 4 C s
107 -2.119752 4 C py 24 1.866855 1 C dxx
127 -1.771834 5 H s 110 -1.638275 4 C px
Vector 99 Occ=0.000000D+00 E= 1.336008D+00
MO Center= -8.6D-01, -5.0D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.548126 4 C s 43 -3.724979 2 C s
41 2.989617 2 C py 14 2.967428 1 C s
64 -2.918360 3 Cl s 80 2.707860 3 Cl s
107 2.419506 4 C py 10 -2.275875 1 C s
44 2.286034 2 C px 40 -2.129416 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342457D+00
MO Center= -6.3D-01, -5.7D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.638313 2 C s 39 7.170493 2 C s
109 6.361782 4 C s 105 -4.790091 4 C s
14 2.770183 1 C s 10 2.654786 1 C s
58 -2.575878 2 C dzz 35 -2.536023 2 C s
41 -2.494932 2 C py 45 2.044774 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383801D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.647371 1 C s 40 -2.637225 2 C px
39 -2.599661 2 C s 119 2.310984 4 C dxx
136 -2.168576 6 H s 101 1.989128 4 C s
43 -1.939513 2 C s 11 1.777358 1 C px
10 -1.680742 1 C s 122 1.574735 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403655D+00
MO Center= -3.3D-01, -4.8D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.314127 1 C s 6 3.088248 1 C s
39 -3.092114 2 C s 24 2.719304 1 C dxx
40 2.385864 2 C px 43 2.286640 2 C s
27 2.028348 1 C dyy 146 -1.963605 7 H s
29 1.697250 1 C dzz 57 1.643387 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432026D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.987110 2 C s 146 -2.929408 7 H s
39 -2.891735 2 C s 10 -2.799899 1 C s
101 2.602492 4 C s 119 2.440025 4 C dxx
14 -2.328880 1 C s 27 2.311458 1 C dyy
80 -2.321458 3 Cl s 41 2.233824 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452167D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.191427 2 C s 39 -6.177142 2 C s
109 -3.454773 4 C s 40 3.359654 2 C px
14 -3.189972 1 C s 6 2.843140 1 C s
56 2.731910 2 C dyy 29 2.645906 1 C dzz
24 2.617272 1 C dxx 35 2.554764 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478173D+00
MO Center= -4.7D-01, -1.7D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.351809 2 C s 109 -6.826234 4 C s
39 6.386266 2 C s 177 -3.709623 10 H s
14 -3.541037 1 C s 80 -2.959221 3 Cl s
10 -2.215041 1 C s 28 -1.899734 1 C dyz
40 -1.595548 2 C px 26 1.473128 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485061D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.472305 2 C s 43 -5.443547 2 C s
10 -3.883883 1 C s 109 3.395500 4 C s
137 -2.890196 6 H s 106 2.279427 4 C px
35 -2.043070 2 C s 126 1.968068 5 H s
56 -1.875380 2 C dyy 120 -1.843296 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499220D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.626894 4 C s 109 -5.104159 4 C s
43 3.687641 2 C s 39 -3.382534 2 C s
156 3.227015 8 H s 166 -3.084323 9 H s
28 2.698873 1 C dyz 35 2.685254 2 C s
13 -2.629894 1 C pz 101 -2.588054 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509179D+00
MO Center= -4.2D-01, -7.2D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.868045 1 C s 43 -6.487669 2 C s
6 -4.155658 1 C s 29 -3.997806 1 C dzz
109 3.843408 4 C s 14 -3.193943 1 C s
166 2.866033 9 H s 24 -2.711648 1 C dxx
27 -2.709206 1 C dyy 80 2.223365 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528896D+00
MO Center= -4.0D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.432853 2 C s 10 9.020122 1 C s
39 -7.201772 2 C s 6 -4.526446 1 C s
14 -3.597128 1 C s 35 3.533756 2 C s
29 -3.464518 1 C dzz 105 3.421939 4 C s
58 3.032742 2 C dzz 80 -2.996869 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578365D+00
MO Center= -3.2D-01, -6.7D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.656156 4 C s 109 -4.922327 4 C s
14 2.858828 1 C s 26 -2.706531 1 C dxz
43 2.637990 2 C s 57 2.521778 2 C dyz
124 -2.470282 4 C dzz 122 -2.329629 4 C dyy
166 2.323820 9 H s 28 -2.131106 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.596013D+00
MO Center= -6.7D-01, -4.7D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.412956 2 C s 10 -9.904549 1 C s
43 -9.282577 2 C s 109 6.371489 4 C s
35 -4.536831 2 C s 58 -4.094222 2 C dzz
56 -3.957325 2 C dyy 105 -3.910893 4 C s
53 -3.771607 2 C dxx 157 2.677478 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619529D+00
MO Center= -7.0D-01, -3.5D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.614707 2 C s 105 -5.990554 4 C s
10 5.198459 1 C s 176 -3.649030 10 H s
55 -3.332845 2 C dxz 14 -3.278987 1 C s
26 -2.909504 1 C dxz 177 -2.786069 10 H s
80 -2.439784 3 Cl s 109 -2.263815 4 C s
Vector 113 Occ=0.000000D+00 E= 1.633728D+00
MO Center= -1.2D+00, -2.9D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.833337 2 C s 14 9.874595 1 C s
43 -7.473034 2 C s 35 -5.559158 2 C s
105 -5.517900 4 C s 58 -4.585858 2 C dzz
176 3.871463 10 H s 6 3.697425 1 C s
56 -3.491125 2 C dyy 53 -3.136932 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.729014D+00
MO Center= -2.5D-01, -7.6D-01, -4.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.901396 3 Cl s 136 -5.364794 6 H s
119 4.578283 4 C dxx 109 4.489065 4 C s
10 4.380180 1 C s 101 3.372787 4 C s
27 -3.171378 1 C dyy 6 -3.144910 1 C s
43 -2.964763 2 C s 176 2.961176 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762043D+00
MO Center= -1.9D-01, -4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.015583 2 C s 14 4.821914 1 C s
80 -4.657089 3 Cl s 126 -4.314605 5 H s
6 3.743156 1 C s 54 3.568804 2 C dxy
64 3.406103 3 Cl s 123 -3.175341 4 C dyz
101 2.955525 4 C s 53 -2.822756 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830547D+00
MO Center= 2.8D-01, 3.8D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.537819 3 Cl s 39 -5.882498 2 C s
80 -5.278618 3 Cl s 90 -4.399940 3 Cl dxx
93 -4.398363 3 Cl dyy 95 -4.410243 3 Cl dzz
35 3.089924 2 C s 53 2.896642 2 C dxx
101 -2.484343 4 C s 136 2.494847 6 H s
Vector 117 Occ=0.000000D+00 E= 2.352915D+00
MO Center= 3.7D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.074574 4 C s 74 -1.579129 3 Cl px
14 -1.551951 1 C s 71 1.419629 3 Cl px
43 -1.373981 2 C s 75 1.287291 3 Cl py
72 -1.153912 3 Cl py 77 0.931401 3 Cl px
78 -0.820544 3 Cl py 44 -0.703146 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370333D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.537484 2 C s 39 -2.714159 2 C s
76 1.566111 3 Cl pz 73 -1.408939 3 Cl pz
80 -1.260952 3 Cl s 74 -1.245505 3 Cl px
109 -1.175476 4 C s 14 -1.158513 1 C s
71 1.103198 3 Cl px 10 1.090865 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454030D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.373099 2 C s 39 2.979964 2 C s
14 -2.289623 1 C s 105 -1.874325 4 C s
10 -1.857922 1 C s 109 -1.416082 4 C s
85 1.162165 3 Cl dxy 6 0.846699 1 C s
176 -0.762096 10 H s 46 0.734817 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474865D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.155667 2 C s 105 -1.943124 4 C s
109 -1.777026 4 C s 10 1.654463 1 C s
14 1.187752 1 C s 80 -1.001614 3 Cl s
107 -0.912276 4 C py 46 0.849839 2 C pz
40 0.817235 2 C px 86 -0.800900 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484869D+00
MO Center= 4.1D-01, 7.5D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.041857 3 Cl s 75 1.489155 3 Cl py
109 -1.369983 4 C s 42 1.282452 2 C pz
39 1.268748 2 C s 76 1.248379 3 Cl pz
72 -1.112679 3 Cl py 45 -1.097923 2 C py
73 -0.916287 3 Cl pz 46 -0.841481 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534712D+00
MO Center= 1.0D-01, 5.6D-01, 4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.704384 2 C s 40 -1.523004 2 C px
10 -1.425727 1 C s 86 1.125664 3 Cl dxz
101 1.100948 4 C s 156 1.046225 8 H s
126 -1.039023 5 H s 136 -1.029866 6 H s
43 0.993730 2 C s 92 -0.912049 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581448D+00
MO Center= 3.7D-01, 6.5D-01, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865376 2 C s 43 -2.878807 2 C s
14 2.761077 1 C s 109 1.710581 4 C s
41 -1.201820 2 C py 46 1.169866 2 C pz
80 -0.977689 3 Cl s 105 -0.934385 4 C s
177 0.925037 10 H s 126 0.890478 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646626D+00
MO Center= -1.0D+00, -2.2D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.905817 2 C s 176 2.738138 10 H s
39 -2.699226 2 C s 146 -2.631139 7 H s
109 -2.414471 4 C s 156 2.211421 8 H s
13 -1.939460 1 C pz 42 1.703956 2 C pz
166 -1.428848 9 H s 14 -1.363051 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732082D+00
MO Center= 1.3D-01, 5.9D-02, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.875224 3 Cl s 43 -3.477096 2 C s
39 -2.834344 2 C s 136 -2.132509 6 H s
14 2.013811 1 C s 166 1.585978 9 H s
94 1.336285 3 Cl dyz 42 -1.311946 2 C pz
90 -1.189405 3 Cl dxx 88 -1.077910 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746870D+00
MO Center= -1.1D-01, -4.0D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.031287 3 Cl s 109 4.363839 4 C s
43 -3.087159 2 C s 136 2.562251 6 H s
166 -2.562537 9 H s 39 -2.104444 2 C s
41 -1.565841 2 C py 63 -1.537592 3 Cl s
45 1.455171 2 C py 90 -1.405321 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.774214D+00
MO Center= 1.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.644500 5 H s 109 1.643464 4 C s
14 1.634517 1 C s 128 -1.448342 5 H s
108 -1.376359 4 C pz 125 -1.224062 5 H s
166 1.193748 9 H s 101 -1.162318 4 C s
43 -1.155483 2 C s 44 1.084489 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843725D+00
MO Center= -2.5D-01, -6.7D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.308111 7 H s 10 2.243634 1 C s
136 1.975627 6 H s 14 -1.923549 1 C s
101 -1.322762 4 C s 12 1.283628 1 C py
43 1.222667 2 C s 39 -1.200029 2 C s
176 -0.964882 10 H s 119 -0.903567 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.864727D+00
MO Center= 3.1D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.493228 2 C s 136 2.423817 6 H s
176 2.282368 10 H s 126 -1.987273 5 H s
106 -1.871459 4 C px 146 -1.737239 7 H s
110 1.522558 4 C px 12 1.477611 1 C py
166 1.434546 9 H s 138 -1.229137 6 H s
Vector 130 Occ=0.000000D+00 E= 2.928717D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.535171 10 H s 42 2.067144 2 C pz
156 -1.695388 8 H s 41 -1.630093 2 C py
136 -1.623690 6 H s 35 -1.478041 2 C s
178 -1.464149 10 H s 46 -1.404820 2 C pz
106 1.374842 4 C px 184 1.300039 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972152D+00
MO Center= -6.4D-01, -7.8D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.664418 1 C s 43 -5.450215 2 C s
166 3.059587 9 H s 156 2.765165 8 H s
136 2.217347 6 H s 10 -2.170936 1 C s
101 -2.055092 4 C s 6 -1.847948 1 C s
109 1.749573 4 C s 126 1.728272 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036486D+00
MO Center= -4.2D-01, -7.2D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.576279 8 H s 10 2.413159 1 C s
126 2.056481 5 H s 105 -1.472125 4 C s
106 1.113713 4 C px 166 -1.113503 9 H s
123 0.984775 4 C dyz 36 0.880841 2 C px
43 0.873520 2 C s 164 0.855408 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138991D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.501259 7 H s 136 1.896941 6 H s
105 -1.705345 4 C s 109 1.429554 4 C s
43 -1.409498 2 C s 12 -1.280798 1 C py
10 -1.038996 1 C s 120 0.792733 4 C dxy
126 0.795694 5 H s 25 0.723298 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.202014D+00
MO Center= -8.8D-01, -6.1D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.291045 2 C s 166 -2.101924 9 H s
176 1.558864 10 H s 42 1.283172 2 C pz
28 1.234653 1 C dyz 13 -1.147049 1 C pz
156 1.083170 8 H s 40 -0.981488 2 C px
80 -0.954061 3 Cl s 26 0.861529 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238440D+00
MO Center= -9.4D-01, -5.2D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.351800 2 C s 109 -1.865499 4 C s
39 -1.741342 2 C s 156 1.696483 8 H s
14 -1.517068 1 C s 146 -1.345388 7 H s
26 1.103415 1 C dxz 176 -0.938122 10 H s
40 0.899567 2 C px 58 0.811833 2 C dzz
Vector 136 Occ=0.000000D+00 E= 3.271917D+00
MO Center= 1.4D-01, -1.3D+00, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.058926 5 H s 105 1.907479 4 C s
43 -1.611124 2 C s 10 1.588273 1 C s
166 -1.333393 9 H s 121 -1.270288 4 C dxz
156 -1.037687 8 H s 115 1.026373 4 C dxz
146 -0.962735 7 H s 123 -0.926083 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.288889D+00
MO Center= 2.1D-01, -1.3D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.295003 1 C s 120 -1.675409 4 C dxy
39 -1.645128 2 C s 109 1.627046 4 C s
40 1.565352 2 C px 166 -1.055269 9 H s
114 1.021731 4 C dxy 123 0.947182 4 C dyz
127 -0.864754 5 H s 53 0.839245 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.349029D+00
MO Center= 2.2D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.232652 2 C s 109 -1.818540 4 C s
42 -1.637602 2 C pz 35 1.609507 2 C s
39 -1.554600 2 C s 64 1.472332 3 Cl s
80 -1.457661 3 Cl s 41 -1.433416 2 C py
156 1.436872 8 H s 123 1.284557 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399818D+00
MO Center= -8.7D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.997635 4 C s 10 -3.189033 1 C s
41 1.417690 2 C py 6 1.300694 1 C s
109 -1.270566 4 C s 137 1.273913 6 H s
120 -1.209117 4 C dxy 29 1.156510 1 C dzz
39 -1.114958 2 C s 106 -1.088958 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419489D+00
MO Center= -6.9D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.284869 1 C s 39 -3.146583 2 C s
43 -3.051521 2 C s 11 2.466089 1 C px
126 -2.152936 5 H s 40 2.074923 2 C px
109 2.031097 4 C s 6 -1.733165 1 C s
101 1.583562 4 C s 146 1.556480 7 H s
Vector 141 Occ=0.000000D+00 E= 3.447030D+00
MO Center= -5.0D-03, -6.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.868289 2 C s 6 -1.655791 1 C s
156 1.641156 8 H s 35 1.552942 2 C s
146 1.444443 7 H s 109 -1.392023 4 C s
53 1.337679 2 C dxx 57 -1.217473 2 C dyz
27 -1.194162 1 C dyy 39 -1.110443 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508177D+00
MO Center= -7.4D-01, -5.4D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.938782 2 C s 109 -2.292808 4 C s
136 -1.980266 6 H s 41 1.951640 2 C py
42 -1.944636 2 C pz 101 1.827512 4 C s
176 -1.628802 10 H s 119 1.311932 4 C dxx
126 -1.279096 5 H s 40 -1.082012 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524428D+00
MO Center= -3.5D-01, -5.3D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.707029 2 C s 10 -2.921763 1 C s
40 -2.562539 2 C px 11 -2.030410 1 C px
105 -1.982056 4 C s 43 -1.772778 2 C s
101 1.603337 4 C s 14 1.429649 1 C s
126 -1.309839 5 H s 24 -1.273497 1 C dxx
Vector 144 Occ=0.000000D+00 E= 3.535655D+00
MO Center= -1.0D+00, -3.5D-01, -5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.760685 1 C s 42 1.626683 2 C pz
176 1.505468 10 H s 57 1.422600 2 C dyz
12 -1.324211 1 C py 25 -1.297767 1 C dxy
41 1.286305 2 C py 13 -1.251745 1 C pz
11 1.243976 1 C px 28 1.209645 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.560288D+00
MO Center= -7.4D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.572470 4 C s 109 -2.021713 4 C s
40 -1.700688 2 C px 156 -1.677394 8 H s
57 -1.611878 2 C dyz 41 1.552307 2 C py
39 -1.513021 2 C s 107 1.514072 4 C py
176 -1.482838 10 H s 9 1.467913 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.588334D+00
MO Center= -3.1D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.915282 2 C s 109 2.650121 4 C s
105 -2.385667 4 C s 43 -1.917123 2 C s
41 -1.760414 2 C py 42 1.673832 2 C pz
106 1.514814 4 C px 176 1.294500 10 H s
102 1.284710 4 C px 45 1.270836 2 C py
Vector 147 Occ=0.000000D+00 E= 3.633512D+00
MO Center= -6.6D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.112086 4 C s 39 2.955620 2 C s
54 -2.475723 2 C dxy 43 2.266797 2 C s
55 2.191991 2 C dxz 107 -2.157507 4 C py
25 -1.466515 1 C dxy 103 -1.328979 4 C py
80 -1.291864 3 Cl s 14 -1.156086 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660691D+00
MO Center= -4.2D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.415576 2 C s 176 -3.537896 10 H s
6 3.124210 1 C s 156 -2.775465 8 H s
166 -2.387337 9 H s 14 -2.346966 1 C s
35 2.198706 2 C s 29 2.054228 1 C dzz
40 1.952792 2 C px 55 -1.794556 2 C dxz
Vector 149 Occ=0.000000D+00 E= 3.688309D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.172613 8 H s 9 2.959040 1 C pz
166 2.590893 9 H s 13 2.378529 1 C pz
28 -2.163802 1 C dyz 43 2.115738 2 C s
176 1.952499 10 H s 57 1.910478 2 C dyz
146 1.736065 7 H s 27 -1.677804 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.711189D+00
MO Center= -6.5D-01, -4.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.663588 2 C s 126 -2.868540 5 H s
146 2.727031 7 H s 8 -2.405299 1 C py
166 -2.274395 9 H s 109 -2.146203 4 C s
101 1.813499 4 C s 25 1.618453 1 C dxy
12 -1.594027 1 C py 136 -1.498409 6 H s
Vector 151 Occ=0.000000D+00 E= 3.723601D+00
MO Center= -4.2D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.297680 2 C s 14 -3.162990 1 C s
109 -2.969679 4 C s 136 -2.646962 6 H s
101 2.600039 4 C s 119 2.312840 4 C dxx
176 -2.146671 10 H s 58 1.902289 2 C dzz
146 -1.783562 7 H s 39 -1.690999 2 C s
Vector 152 Occ=0.000000D+00 E= 3.807587D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.577116 7 H s 120 -1.424853 4 C dxy
54 -1.361037 2 C dxy 136 -1.309397 6 H s
102 1.200271 4 C px 126 1.028546 5 H s
123 0.964718 4 C dyz 119 0.941494 4 C dxx
8 -0.865475 1 C py 27 -0.789810 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.835572D+00
MO Center= -5.4D-01, -1.0D+00, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.488180 6 H s 102 2.347427 4 C px
120 -2.070282 4 C dxy 146 1.940781 7 H s
123 1.732630 4 C dyz 126 1.644871 5 H s
119 1.507428 4 C dxx 39 -1.480211 2 C s
109 -1.424281 4 C s 54 -1.247825 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.932001D+00
MO Center= -4.1D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.920762 2 C s 25 -0.796326 1 C dxy
176 -0.777733 10 H s 109 -0.724416 4 C s
14 -0.674069 1 C s 39 0.587338 2 C s
129 0.582778 5 H px 136 0.581312 6 H s
8 0.565273 1 C py 102 -0.545241 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963803D+00
MO Center= 3.6D-01, -1.5D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.707896 1 C s 43 -2.632282 2 C s
15 0.865242 1 C px 105 0.803532 4 C s
44 0.769649 2 C px 11 -0.658989 1 C px
136 -0.647937 6 H s 57 0.632062 2 C dyz
140 0.627602 6 H py 143 -0.585409 6 H py
Vector 156 Occ=0.000000D+00 E= 3.973925D+00
MO Center= 8.5D-01, -1.8D+00, -7.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.969111 2 C s 39 1.748424 2 C s
10 -0.972211 1 C s 80 -0.915726 3 Cl s
141 0.911189 6 H pz 109 -0.869077 4 C s
64 -0.809359 3 Cl s 144 -0.804507 6 H pz
108 0.726666 4 C pz 127 -0.612053 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983634D+00
MO Center= -5.9D-01, -1.0D+00, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.045097 2 C s 109 -1.675321 4 C s
14 1.545118 1 C s 46 1.431050 2 C pz
80 -1.395574 3 Cl s 11 -1.300392 1 C px
136 -1.235375 6 H s 110 1.127586 4 C px
39 -1.102938 2 C s 176 1.003345 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040750D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.244139 6 H s 42 1.219572 2 C pz
39 1.140524 2 C s 176 1.059030 10 H s
105 -0.871667 4 C s 119 -0.870604 4 C dxx
177 0.828973 10 H s 35 -0.800347 2 C s
64 -0.774088 3 Cl s 146 -0.733254 7 H s
Vector 159 Occ=0.000000D+00 E= 4.057346D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.444644 1 C s 43 -1.920539 2 C s
11 -1.266726 1 C px 39 -1.268916 2 C s
105 1.168685 4 C s 44 1.012234 2 C px
147 -0.909002 7 H s 126 -0.877563 5 H s
64 0.856212 3 Cl s 6 0.844360 1 C s
Vector 160 Occ=0.000000D+00 E= 4.094670D+00
MO Center= -2.5D-01, -3.1D-01, -9.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.294782 2 C s 43 -1.970454 2 C s
105 -1.700035 4 C s 41 -1.379493 2 C py
14 1.334303 1 C s 40 -1.081623 2 C px
64 0.917533 3 Cl s 35 -0.818795 2 C s
10 -0.733304 1 C s 53 -0.705855 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105763D+00
MO Center= -2.7D-01, -8.3D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.871310 2 C s 105 -1.381385 4 C s
107 -1.203192 4 C py 101 1.088505 4 C s
13 0.876351 1 C pz 119 0.865193 4 C dxx
157 -0.725128 8 H s 136 -0.706583 6 H s
14 0.701370 1 C s 166 0.590191 9 H s
Vector 162 Occ=0.000000D+00 E= 4.135926D+00
MO Center= -3.1D-01, -8.2D-02, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.066294 4 C s 41 1.426077 2 C py
42 -1.154097 2 C pz 182 0.923382 10 H px
10 -0.916495 1 C s 39 -0.911321 2 C s
107 0.888792 4 C py 179 -0.885998 10 H px
40 -0.847381 2 C px 46 -0.766065 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145464D+00
MO Center= -1.4D+00, -2.0D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.017298 1 C s 13 0.974516 1 C pz
40 0.870710 2 C px 28 0.846171 1 C dyz
12 0.840322 1 C py 41 -0.819865 2 C py
39 -0.789187 2 C s 160 0.737043 8 H py
163 -0.736619 8 H py 151 0.704203 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.181942D+00
MO Center= -8.3D-01, -1.1D+00, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.084030 2 C s 105 -1.748327 4 C s
107 -1.323465 4 C py 10 -1.262836 1 C s
12 1.208861 1 C py 106 1.003601 4 C px
41 -0.925923 2 C py 136 -0.897951 6 H s
119 0.824621 4 C dxx 43 0.776609 2 C s
Vector 165 Occ=0.000000D+00 E= 4.261274D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.015381 2 C s 105 -3.097158 4 C s
136 1.927835 6 H s 126 1.900516 5 H s
121 1.729931 4 C dxz 43 1.719094 2 C s
103 1.489812 4 C py 10 -1.335194 1 C s
11 -1.184472 1 C px 37 1.106724 2 C py
Vector 166 Occ=0.000000D+00 E= 4.296205D+00
MO Center= -1.5D+00, -4.8D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.314449 2 C s 10 2.191623 1 C s
64 -1.938317 3 Cl s 14 1.809539 1 C s
109 -1.718998 4 C s 136 1.402530 6 H s
40 -1.209305 2 C px 119 -1.185703 4 C dxx
156 -1.165358 8 H s 7 -1.078093 1 C px
Vector 167 Occ=0.000000D+00 E= 4.534042D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.407921 2 C s 80 -3.096734 3 Cl s
14 2.269676 1 C s 109 -1.600416 4 C s
64 1.305596 3 Cl s 177 -1.303705 10 H s
46 1.003543 2 C pz 6 0.965242 1 C s
157 -0.922181 8 H s 126 -0.841720 5 H s
Vector 168 Occ=0.000000D+00 E= 4.606250D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.250029 3 Cl s 63 6.871924 3 Cl s
90 -4.360197 3 Cl dxx 93 -4.317708 3 Cl dyy
95 -4.292350 3 Cl dzz 62 -3.717029 3 Cl s
109 3.443183 4 C s 84 -3.230016 3 Cl dxx
87 -3.232052 3 Cl dyy 89 -3.241367 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805369D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.555124 2 C px 43 -1.394605 2 C s
7 1.343316 1 C px 103 -1.210238 4 C py
40 1.152357 2 C px 64 -1.085585 3 Cl s
80 0.966459 3 Cl s 37 -0.946757 2 C py
24 0.900440 1 C dxx 6 0.895405 1 C s
Vector 170 Occ=0.000000D+00 E= 4.917290D+00
MO Center= 4.6D-01, -1.7D+00, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.394746 2 C s 110 1.020841 4 C px
127 1.019078 5 H s 137 -0.975521 6 H s
102 -0.963513 4 C px 14 -0.944308 1 C s
114 0.905715 4 C dxy 109 -0.830937 4 C s
104 0.813083 4 C pz 103 -0.730276 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961828D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.598920 2 C s 14 -1.778277 1 C s
177 -1.187454 10 H s 37 -1.029763 2 C py
56 0.990574 2 C dyy 38 0.901578 2 C pz
109 -0.902528 4 C s 101 -0.891538 4 C s
103 -0.883835 4 C py 178 -0.882916 10 H s
Vector 172 Occ=0.000000D+00 E= 5.030018D+00
MO Center= -1.7D+00, -6.5D-01, -5.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.440782 1 C pz 166 1.266331 9 H s
22 -1.157144 1 C dyz 55 1.013700 2 C dxz
64 -0.939101 3 Cl s 126 -0.938454 5 H s
176 0.915616 10 H s 156 -0.845324 8 H s
20 -0.839137 1 C dxz 80 0.823489 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.046431D+00
MO Center= -1.6D+00, -7.5D-03, -5.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.693609 2 C s 109 -2.490730 4 C s
8 1.434999 1 C py 146 -1.271162 7 H s
54 1.085180 2 C dxy 39 -0.996164 2 C s
150 0.917026 7 H py 19 -0.858889 1 C dxy
14 -0.789969 1 C s 9 -0.687712 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662256D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.351505 4 C s 105 5.077399 4 C s
39 4.578801 2 C s 43 -3.384776 2 C s
113 -2.886245 4 C dxx 116 -2.889633 4 C dyy
118 -2.882216 4 C dzz 35 2.528676 2 C s
119 -2.107086 4 C dxx 124 -2.074209 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785994D+00
MO Center= -6.8D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.739535 2 C s 6 4.802322 1 C s
10 4.075096 1 C s 35 3.935853 2 C s
105 -3.523810 4 C s 43 -3.141411 2 C s
18 -2.226140 1 C dxx 47 -2.226006 2 C dxx
21 -2.190925 1 C dyy 23 -2.196268 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822601D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.623885 1 C s 39 -6.249581 2 C s
6 4.481535 1 C s 35 -3.290422 2 C s
105 3.152383 4 C s 21 -2.376670 1 C dyy
23 -2.375977 1 C dzz 18 -2.304600 1 C dxx
29 -2.115601 1 C dzz 27 -2.097143 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441444D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.021770 3 Cl s 63 4.807908 3 Cl s
61 -3.154017 3 Cl s 84 -2.580491 3 Cl dxx
87 -2.582847 3 Cl dyy 89 -2.582712 3 Cl dzz
90 -2.009183 3 Cl dxx 93 -1.995559 3 Cl dyy
95 -1.995566 3 Cl dzz 80 -1.472662 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613320D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.467017 3 Cl pz 67 -2.445845 3 Cl pz
69 2.397447 3 Cl py 66 2.376799 3 Cl py
43 -1.777122 2 C s 73 1.757849 3 Cl pz
72 -1.706446 3 Cl py 109 1.189575 4 C s
76 -0.961758 3 Cl pz 75 0.932798 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615620D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.230466 3 Cl px 65 3.203271 3 Cl px
71 -2.303301 3 Cl px 74 1.261900 3 Cl px
70 -1.067134 3 Cl pz 67 -1.058314 3 Cl pz
73 0.763062 3 Cl pz 69 -0.627739 3 Cl py
66 -0.622611 3 Cl py 39 0.592379 2 C s
Vector 180 Occ=0.000000D+00 E= 2.722239D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.486151 3 Cl py 69 2.482455 3 Cl py
67 2.243171 3 Cl pz 70 2.239689 3 Cl pz
39 2.025638 2 C s 72 -1.929546 3 Cl py
73 -1.743397 3 Cl pz 75 1.395578 3 Cl py
43 -1.380215 2 C s 76 1.268167 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457346D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.171990 4 C s 101 5.685812 4 C s
39 5.064141 2 C s 97 -4.056377 4 C s
43 -3.424186 2 C s 116 -2.458009 4 C dyy
118 -2.452970 4 C dzz 113 -2.425243 4 C dxx
96 2.306699 4 C s 14 2.286452 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496421D+01
MO Center= -1.3D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.253008 1 C s 6 5.421663 1 C s
39 4.380002 2 C s 2 -4.066805 1 C s
105 -3.041082 4 C s 18 -2.488514 1 C dxx
24 -2.483522 1 C dxx 21 -2.454660 1 C dyy
23 -2.464726 1 C dzz 27 -2.388225 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535464D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.234751 2 C s 10 -5.737330 1 C s
105 -4.535929 4 C s 35 3.956472 2 C s
31 -3.826656 2 C s 43 -3.647390 2 C s
58 -2.955309 2 C dzz 56 -2.834514 2 C dyy
53 -2.819037 2 C dxx 109 2.632589 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214155D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764400 3 Cl s
59 -1.555375 3 Cl s 64 1.152810 3 Cl s
63 1.091833 3 Cl s 62 0.778559 3 Cl s
84 -0.619366 3 Cl dxx 87 -0.619897 3 Cl dyy
89 -0.619832 3 Cl dzz 90 -0.455835 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061625D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453220 2 C s
39 0.072293 2 C s 43 -0.026625 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056298D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452748 4 C s
105 0.052660 4 C s 101 0.034204 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054750D+01
MO Center= -1.6D+00, -3.0D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453583 1 C s
10 0.052904 1 C s 6 0.030880 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794126D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498198 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025659 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517355D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.906603 3 Cl pz 66 0.724888 3 Cl py
65 0.430644 3 Cl px 70 0.245748 3 Cl pz
69 0.196502 3 Cl py 68 0.116733 3 Cl px
73 0.033872 3 Cl pz 72 0.027451 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512578D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934712 3 Cl px 67 -0.730289 3 Cl pz
66 0.358083 3 Cl py 68 0.253269 3 Cl px
70 -0.197875 3 Cl pz 69 0.097028 3 Cl py
71 0.033706 3 Cl px 73 -0.026363 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512286D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.938149 3 Cl py 65 -0.689892 3 Cl px
67 -0.422994 3 Cl pz 69 0.254198 3 Cl py
68 -0.186927 3 Cl px 70 -0.114607 3 Cl pz
72 0.034193 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.561802D-01
MO Center= 4.1D-02, 1.3D-01, 2.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427824 3 Cl s 35 0.321118 2 C s
62 -0.250460 3 Cl s 6 0.161108 1 C s
64 0.143598 3 Cl s 61 -0.130659 3 Cl s
101 0.129334 4 C s 31 -0.110985 2 C s
80 0.094986 3 Cl s 105 0.074318 4 C s
Vector 10 Occ=1.000000D+00 E=-8.471964D-01
MO Center= -2.4D-01, 1.6D-01, 6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487237 3 Cl s 62 -0.285084 3 Cl s
6 -0.270893 1 C s 64 0.201077 3 Cl s
35 -0.173566 2 C s 61 -0.148748 3 Cl s
101 -0.124364 4 C s 2 0.095790 1 C s
80 0.086851 3 Cl s 10 -0.078655 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745854D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321034 4 C s 6 0.299402 1 C s
105 -0.151610 4 C s 35 -0.122453 2 C s
10 0.119290 1 C s 97 0.117643 4 C s
63 0.110089 3 Cl s 2 -0.105888 1 C s
36 -0.098366 2 C px 96 0.077623 4 C s
Vector 12 Occ=1.000000D+00 E=-6.625476D-01
MO Center= 8.7D-03, -7.4D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306248 2 C s 101 -0.234289 4 C s
63 -0.142289 3 Cl s 6 -0.130988 1 C s
105 -0.119749 4 C s 176 0.115164 10 H s
126 -0.110932 5 H s 175 0.109717 10 H s
31 -0.094300 2 C s 125 -0.093492 5 H s
Vector 13 Occ=1.000000D+00 E=-5.566846D-01
MO Center= -5.6D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.219881 2 C s 136 0.165988 6 H s
102 0.163895 4 C px 38 -0.149588 2 C pz
98 0.119152 4 C px 135 0.116270 6 H s
9 -0.108387 1 C pz 42 -0.107283 2 C pz
146 0.100963 7 H s 176 0.099597 10 H s
Vector 14 Occ=1.000000D+00 E=-5.172703D-01
MO Center= -7.9D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192198 1 C py 166 -0.169334 9 H s
37 0.156900 2 C py 4 0.131363 1 C py
64 -0.125289 3 Cl s 165 -0.125311 9 H s
74 -0.123289 3 Cl px 76 -0.121785 3 Cl pz
12 0.119986 1 C py 9 0.108798 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.019963D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176649 5 H s 156 -0.150055 8 H s
103 -0.147445 4 C py 36 -0.145050 2 C px
9 -0.139191 1 C pz 125 0.125418 5 H s
7 0.123922 1 C px 75 0.118049 3 Cl py
38 -0.105549 2 C pz 99 -0.104904 4 C py
Vector 16 Occ=1.000000D+00 E=-4.486102D-01
MO Center= -2.4D-01, -6.0D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.197995 2 C px 7 0.182993 1 C px
40 -0.156850 2 C px 102 0.157255 4 C px
136 0.153580 6 H s 32 -0.127448 2 C px
146 -0.126861 7 H s 106 0.125384 4 C px
3 0.122065 1 C px 75 0.116690 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.441785D-01
MO Center= -8.0D-01, -3.3D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.164111 8 H s 43 -0.155418 2 C s
8 0.152091 1 C py 76 0.142021 3 Cl pz
9 -0.141313 1 C pz 37 -0.138389 2 C py
146 0.134879 7 H s 12 0.123023 1 C py
155 -0.121600 8 H s 176 -0.119817 10 H s
Vector 18 Occ=1.000000D+00 E=-4.248778D-01
MO Center= -4.1D-01, 6.5D-03, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.244344 3 Cl py 76 0.200314 3 Cl pz
66 -0.156107 3 Cl py 166 -0.156103 9 H s
38 -0.145368 2 C pz 42 -0.132277 2 C pz
64 0.132891 3 Cl s 9 0.129571 1 C pz
37 -0.128414 2 C py 67 -0.128135 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587198D-01
MO Center= 4.1D-01, 7.7D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.337497 3 Cl py 74 0.309036 3 Cl px
76 0.276351 3 Cl pz 78 -0.238038 3 Cl py
77 0.215619 3 Cl px 66 0.206821 3 Cl py
43 -0.198236 2 C s 65 -0.189607 3 Cl px
79 0.189653 3 Cl pz 67 -0.169963 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555811D-01
MO Center= 3.6D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.419857 3 Cl px 76 -0.295557 3 Cl pz
77 0.292851 3 Cl px 65 -0.257812 3 Cl px
79 -0.210092 3 Cl pz 71 0.196123 3 Cl px
67 0.181041 3 Cl pz 75 0.139887 3 Cl py
73 -0.137607 3 Cl pz 176 -0.130684 10 H s
Vector 21 Occ=0.000000D+00 E=-5.721401D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.801313 2 C s 109 -0.750069 4 C s
80 -0.709187 3 Cl s 105 -0.558716 4 C s
46 0.443946 2 C pz 110 0.334906 4 C px
108 0.331758 4 C pz 39 0.318687 2 C s
112 0.224209 4 C pz 82 0.214303 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.008191D-03
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.835552 1 C s 43 -2.146790 2 C s
109 1.830051 4 C s 178 -1.336400 10 H s
168 -1.263174 9 H s 148 -1.031672 7 H s
44 0.865668 2 C px 138 -0.805844 6 H s
158 -0.808848 8 H s 46 -0.756532 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.609216D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237490 2 C s 14 -4.289181 1 C s
178 -3.142013 10 H s 158 1.676765 8 H s
128 1.562005 5 H s 138 -1.002616 6 H s
45 0.769988 2 C py 168 0.737941 9 H s
46 -0.688674 2 C pz 110 0.578476 4 C px
Vector 24 Occ=0.000000D+00 E= 1.867804D-02
MO Center= 5.0D-02, -1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.304879 1 C s 138 2.509436 6 H s
148 -2.185613 7 H s 43 -1.892012 2 C s
128 1.407443 5 H s 109 -1.270706 4 C s
110 -0.989984 4 C px 178 -0.966838 10 H s
46 -0.814349 2 C pz 16 0.652630 1 C py
Vector 25 Occ=0.000000D+00 E= 3.290969D-02
MO Center= -1.7D+00, -9.1D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.955599 9 H s 43 2.463632 2 C s
158 -2.196479 8 H s 148 -1.997781 7 H s
80 -1.579510 3 Cl s 16 0.961125 1 C py
17 0.964695 1 C pz 109 0.871916 4 C s
45 0.578784 2 C py 46 0.536932 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.242872D-02
MO Center= -6.8D-02, -8.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.029771 2 C s 138 4.552638 6 H s
14 -4.229691 1 C s 109 -4.208730 4 C s
178 -3.798517 10 H s 128 -3.503768 5 H s
148 2.507882 7 H s 110 -1.935479 4 C px
111 -1.597450 4 C py 112 1.589743 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.056233D-02
MO Center= -1.2D+00, -9.0D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.866574 4 C s 43 4.784335 2 C s
128 4.434952 5 H s 158 -4.430077 8 H s
148 4.105014 7 H s 138 -3.353022 6 H s
110 3.090550 4 C px 16 -2.005382 1 C py
44 -1.221643 2 C px 46 1.177101 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.264090D-02
MO Center= 3.7D-01, 8.9D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.489749 1 C s 109 3.918176 4 C s
43 -3.755984 2 C s 80 -3.738015 3 Cl s
45 2.146365 2 C py 46 2.114900 2 C pz
82 1.572011 3 Cl py 168 -1.482450 9 H s
44 1.441996 2 C px 83 1.372617 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.364710D-02
MO Center= 2.7D-01, -4.2D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.362770 2 C s 109 -11.730940 4 C s
14 -8.528547 1 C s 46 3.773102 2 C pz
178 3.726717 10 H s 168 -3.414620 9 H s
15 -3.264337 1 C px 45 -2.622814 2 C py
44 -2.519978 2 C px 111 -2.527975 4 C py
Vector 30 Occ=0.000000D+00 E= 8.279828D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.063906 3 Cl s 45 3.728581 2 C py
158 -2.690201 8 H s 109 2.063473 4 C s
128 1.796769 5 H s 111 1.698913 4 C py
46 1.478301 2 C pz 16 -1.463356 1 C py
81 1.027557 3 Cl px 15 -1.002164 1 C px
Vector 31 Occ=0.000000D+00 E= 8.943739D-02
MO Center= -2.3D-01, -5.3D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.052096 2 C s 14 -12.798098 1 C s
109 -11.026816 4 C s 44 -4.209480 2 C px
15 -4.042998 1 C px 45 -3.410198 2 C py
178 3.291549 10 H s 46 3.224249 2 C pz
110 3.151596 4 C px 80 -2.983972 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084474D-01
MO Center= -3.9D-01, 6.1D-02, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.756325 2 C s 109 -9.794950 4 C s
45 -5.169714 2 C py 168 3.465717 9 H s
158 -3.123655 8 H s 17 2.982468 1 C pz
138 -2.412435 6 H s 111 -2.400107 4 C py
44 2.313173 2 C px 14 -2.038763 1 C s
Vector 33 Occ=0.000000D+00 E= 1.100675D-01
MO Center= 3.0D-01, -5.5D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.220395 2 C s 128 -4.471032 5 H s
109 3.392388 4 C s 111 -2.812572 4 C py
14 -2.648704 1 C s 44 -1.758799 2 C px
112 1.676937 4 C pz 148 -1.544805 7 H s
158 1.476643 8 H s 127 -1.044028 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147467D-01
MO Center= -6.0D-01, -8.5D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.820889 4 C s 14 -7.570078 1 C s
43 -7.519894 2 C s 44 -7.084759 2 C px
46 -5.004496 2 C pz 15 -4.743648 1 C px
80 4.209534 3 Cl s 111 4.101382 4 C py
45 3.642842 2 C py 168 -2.823948 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279449D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.876464 4 C s 14 -10.141366 1 C s
45 6.328431 2 C py 44 -3.288465 2 C px
158 -3.259372 8 H s 46 -3.223424 2 C pz
15 -3.115310 1 C px 16 -3.025396 1 C py
111 2.740317 4 C py 17 2.341462 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307586D-01
MO Center= 3.1D-01, -2.4D-02, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.279872 1 C s 44 11.998677 2 C px
43 -10.084634 2 C s 111 -5.837351 4 C py
128 -5.799044 5 H s 109 -5.504069 4 C s
15 5.452895 1 C px 112 3.003785 4 C pz
110 -2.709371 4 C px 148 -1.518947 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361085D-01
MO Center= -3.3D-01, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.266810 2 C s 80 -9.494858 3 Cl s
14 -5.916196 1 C s 109 -5.400443 4 C s
46 5.275518 2 C pz 15 -4.306296 1 C px
17 -3.222127 1 C pz 148 -3.047406 7 H s
178 -2.680870 10 H s 45 2.599712 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386228D-01
MO Center= -6.4D-01, -9.9D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.446282 1 C s 43 -10.720479 2 C s
44 5.465640 2 C px 109 -3.935601 4 C s
46 -3.715657 2 C pz 80 3.627227 3 Cl s
45 -3.333358 2 C py 168 -2.833837 9 H s
15 2.741416 1 C px 112 2.664499 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481483D-01
MO Center= 4.4D-02, -7.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.077854 2 C s 110 5.638472 4 C px
138 -5.385297 6 H s 109 -5.146954 4 C s
178 -4.885462 10 H s 148 3.669498 7 H s
15 3.396600 1 C px 158 2.818718 8 H s
16 -2.415295 1 C py 44 2.424826 2 C px
Vector 40 Occ=0.000000D+00 E= 1.508113D-01
MO Center= 2.4D-01, -9.3D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.137961 2 C pz 178 5.449500 10 H s
138 -5.027106 6 H s 17 -3.893452 1 C pz
109 3.431727 4 C s 158 3.276049 8 H s
80 -3.249071 3 Cl s 110 3.032492 4 C px
168 -2.739804 9 H s 105 -2.652356 4 C s
Vector 41 Occ=0.000000D+00 E= 1.595738D-01
MO Center= -4.7D-01, -5.5D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.450720 4 C s 43 -14.970662 2 C s
14 -8.155796 1 C s 148 -6.109253 7 H s
111 5.272415 4 C py 16 4.682694 1 C py
44 -3.823641 2 C px 110 -3.591132 4 C px
158 3.308994 8 H s 45 3.112371 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660612D-01
MO Center= -8.1D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.332411 2 C s 14 -17.905438 1 C s
109 -9.667998 4 C s 138 9.399092 6 H s
128 -8.333421 5 H s 110 -7.769894 4 C px
112 6.022083 4 C pz 178 -6.048540 10 H s
46 -3.961051 2 C pz 111 -3.643078 4 C py
Vector 43 Occ=0.000000D+00 E= 1.836226D-01
MO Center= -7.9D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.681225 2 C s 109 -27.284376 4 C s
14 -24.526805 1 C s 44 -8.421109 2 C px
46 7.690592 2 C pz 110 7.641464 4 C px
80 -6.297347 3 Cl s 45 -6.011985 2 C py
15 -4.707904 1 C px 111 -4.610100 4 C py
Vector 44 Occ=0.000000D+00 E= 1.871940D-01
MO Center= -9.8D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.437936 4 C s 80 -7.687238 3 Cl s
168 7.265232 9 H s 14 -6.924805 1 C s
43 4.974646 2 C s 16 4.277601 1 C py
148 -3.985416 7 H s 45 3.523215 2 C py
105 -3.538764 4 C s 17 3.117288 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.179032D-01
MO Center= -9.6D-01, -3.0D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.026563 4 C s 45 5.572363 2 C py
43 -5.464345 2 C s 178 -4.474216 10 H s
46 -3.856290 2 C pz 111 2.875830 4 C py
147 -2.584225 7 H s 158 -2.331288 8 H s
177 -2.217610 10 H s 14 2.080582 1 C s
Vector 46 Occ=0.000000D+00 E= 2.320666D-01
MO Center= -7.4D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.092754 1 C s 43 -14.550575 2 C s
44 7.806370 2 C px 15 4.176873 1 C px
127 -3.411732 5 H s 110 -2.643943 4 C px
105 2.596793 4 C s 112 1.992853 4 C pz
167 -1.902963 9 H s 128 -1.645401 5 H s
Vector 47 Occ=0.000000D+00 E= 2.400272D-01
MO Center= -6.2D-01, 1.2D-04, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.889353 4 C s 80 -13.915963 3 Cl s
43 -10.351368 2 C s 45 8.885817 2 C py
110 -4.268549 4 C px 111 4.082294 4 C py
14 3.951496 1 C s 64 3.157262 3 Cl s
16 3.071900 1 C py 83 3.031698 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.499784D-01
MO Center= 1.3D-01, -3.7D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.711786 2 C s 80 -19.052105 3 Cl s
14 -10.112663 1 C s 46 7.946937 2 C pz
109 -5.508421 4 C s 82 4.156603 3 Cl py
110 3.977461 4 C px 137 -3.650653 6 H s
83 3.410941 3 Cl pz 138 -3.278488 6 H s
Vector 49 Occ=0.000000D+00 E= 2.888252D-01
MO Center= 3.4D-01, -7.0D-01, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.290851 2 C s 109 -12.846781 4 C s
14 -12.107847 1 C s 44 5.142582 2 C px
177 -5.156720 10 H s 110 -4.665281 4 C px
178 -4.621442 10 H s 111 -4.224728 4 C py
112 4.109987 4 C pz 138 3.817080 6 H s
Vector 50 Occ=0.000000D+00 E= 3.010141D-01
MO Center= -8.0D-01, -4.8D-01, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.926247 1 C s 43 -11.139439 2 C s
10 9.087448 1 C s 39 -8.137823 2 C s
109 5.412960 4 C s 147 -4.088508 7 H s
148 -3.994228 7 H s 105 3.386530 4 C s
127 -3.144643 5 H s 157 -3.157278 8 H s
Vector 51 Occ=0.000000D+00 E= 3.115105D-01
MO Center= 3.3D-02, -7.1D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.902459 1 C s 109 -9.227687 4 C s
110 6.302478 4 C px 46 5.979010 2 C pz
39 -5.536308 2 C s 105 4.799108 4 C s
15 4.477710 1 C px 138 -4.498003 6 H s
45 -4.170636 2 C py 178 3.582667 10 H s
Vector 52 Occ=0.000000D+00 E= 3.369849D-01
MO Center= -7.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.944466 2 C s 109 -24.296918 4 C s
80 -18.850070 3 Cl s 46 8.060830 2 C pz
157 -5.755096 8 H s 14 5.400147 1 C s
177 -5.427070 10 H s 111 -5.050102 4 C py
110 4.743725 4 C px 167 -3.762813 9 H s
Vector 53 Occ=0.000000D+00 E= 4.157307D-01
MO Center= -6.3D-01, -3.9D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.920205 1 C s 105 -6.799300 4 C s
14 4.664532 1 C s 167 -2.472309 9 H s
6 -2.458616 1 C s 44 2.416882 2 C px
101 2.344979 4 C s 39 1.995482 2 C s
43 -2.001831 2 C s 157 -1.847578 8 H s
Vector 54 Occ=0.000000D+00 E= 4.239117D-01
MO Center= 2.1D-01, 2.3D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.635123 2 C s 105 -6.547856 4 C s
109 -6.195559 4 C s 14 -5.552839 1 C s
80 -4.130892 3 Cl s 10 -3.789658 1 C s
45 -2.574236 2 C py 39 -2.483937 2 C s
101 2.443649 4 C s 46 2.360973 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.422136D-01
MO Center= -5.6D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.209891 2 C s 109 -6.417478 4 C s
46 5.384636 2 C pz 105 -4.200043 4 C s
10 -3.979705 1 C s 110 3.796728 4 C px
178 3.732740 10 H s 44 -3.506135 2 C px
80 -3.509392 3 Cl s 39 3.389457 2 C s
Vector 56 Occ=0.000000D+00 E= 4.514505D-01
MO Center= -2.9D-01, -7.7D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.429823 2 C s 10 4.825465 1 C s
128 4.392826 5 H s 110 3.812495 4 C px
80 -3.665118 3 Cl s 138 -3.345672 6 H s
147 -2.919031 7 H s 112 -2.680338 4 C pz
39 -2.312438 2 C s 127 2.204121 5 H s
Vector 57 Occ=0.000000D+00 E= 4.622517D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.344285 4 C s 43 -7.272679 2 C s
105 -5.863226 4 C s 39 4.903424 2 C s
45 3.415168 2 C py 64 -3.070679 3 Cl s
80 -2.617301 3 Cl s 111 2.214495 4 C py
101 2.142154 4 C s 148 -2.131037 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801501D-01
MO Center= -1.6D-01, -2.8D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.437265 4 C s 39 -5.313746 2 C s
10 4.881641 1 C s 109 -3.051969 4 C s
43 -2.901472 2 C s 64 2.502107 3 Cl s
46 2.341085 2 C pz 17 -2.221353 1 C pz
128 1.991618 5 H s 101 -1.928109 4 C s
Vector 59 Occ=0.000000D+00 E= 4.938415D-01
MO Center= 3.4D-02, 1.9D-01, -6.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.395022 4 C s 10 6.660947 1 C s
43 -5.138316 2 C s 14 -3.639908 1 C s
80 3.264305 3 Cl s 39 -2.818662 2 C s
44 -2.237926 2 C px 6 -1.876420 1 C s
45 1.743361 2 C py 46 -1.698266 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.992151D-01
MO Center= 3.2D-01, 8.0D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.059881 2 C s 10 -3.311050 1 C s
14 3.009149 1 C s 44 2.051478 2 C px
105 -1.971841 4 C s 77 -1.864139 3 Cl px
138 -1.830203 6 H s 15 1.598418 1 C px
43 -1.440431 2 C s 110 1.232983 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093904D-01
MO Center= -2.2D-01, 6.5D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.125847 2 C s 14 -12.019017 1 C s
10 9.218017 1 C s 39 -8.966768 2 C s
46 6.845486 2 C pz 80 -5.633168 3 Cl s
109 -5.641353 4 C s 44 -4.826212 2 C px
178 3.604235 10 H s 15 -2.763188 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261614D-01
MO Center= -9.0D-02, -6.6D-02, -1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.215404 2 C s 14 -11.449399 1 C s
80 -5.008208 3 Cl s 105 -2.660981 4 C s
64 2.384652 3 Cl s 178 -2.349301 10 H s
44 -2.325657 2 C px 168 2.305459 9 H s
177 -2.256550 10 H s 46 -2.103338 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.351627D-01
MO Center= 2.7D-01, -4.9D-01, -3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.361255 2 C s 39 9.678070 2 C s
109 4.551780 4 C s 35 -2.617672 2 C s
111 2.397024 4 C py 45 2.046293 2 C py
107 -1.915245 4 C py 46 -1.726296 2 C pz
44 -1.599355 2 C px 58 -1.350729 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.474367D-01
MO Center= 1.4D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.729388 4 C s 109 -6.359928 4 C s
39 -3.833528 2 C s 43 3.756230 2 C s
64 -2.434322 3 Cl s 101 -2.370954 4 C s
45 -2.186298 2 C py 138 2.097204 6 H s
80 1.445679 3 Cl s 122 -1.441426 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543803D-01
MO Center= -3.4D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.589160 2 C s 10 -7.237762 1 C s
43 5.042378 2 C s 177 -3.215268 10 H s
80 -2.834110 3 Cl s 14 2.682262 1 C s
35 -2.632896 2 C s 109 -2.414090 4 C s
6 2.129905 1 C s 158 -2.093245 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709233D-01
MO Center= -3.8D-01, -7.7D-01, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.560626 2 C s 43 -8.602244 2 C s
105 -6.586657 4 C s 80 4.797172 3 Cl s
109 3.480002 4 C s 110 -3.233290 4 C px
46 -2.912268 2 C pz 35 -2.663501 2 C s
10 -2.538816 1 C s 64 -2.361969 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.764854D-01
MO Center= -8.9D-01, -7.7D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.716114 1 C s 10 7.529532 1 C s
105 3.803134 4 C s 167 -3.768739 9 H s
43 -3.625985 2 C s 80 -3.506905 3 Cl s
6 -2.517509 1 C s 13 -2.432786 1 C pz
127 -2.388673 5 H s 44 2.338297 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911624D-01
MO Center= -1.2D+00, -1.1D-01, -5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.247657 1 C s 147 -3.472692 7 H s
44 2.535116 2 C px 11 -2.462776 1 C px
12 2.211703 1 C py 128 -2.069703 5 H s
6 -2.018368 1 C s 137 1.983362 6 H s
148 1.944087 7 H s 110 -1.879880 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042409D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.267803 2 C s 14 -5.391596 1 C s
80 -4.513999 3 Cl s 105 -3.913586 4 C s
177 -2.501024 10 H s 39 2.327496 2 C s
41 1.933943 2 C py 148 -1.757320 7 H s
109 -1.609190 4 C s 12 -1.458001 1 C py
Vector 70 Occ=0.000000D+00 E= 6.136852D-01
MO Center= -1.2D+00, -5.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.081731 2 C s 80 -4.329757 3 Cl s
105 -3.560535 4 C s 11 -3.456375 1 C px
157 -3.085272 8 H s 35 -2.666245 2 C s
14 2.616443 1 C s 158 2.358637 8 H s
15 2.319674 1 C px 13 2.228722 1 C pz
Vector 71 Occ=0.000000D+00 E= 6.195254D-01
MO Center= 2.6D-02, -3.2D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.813097 1 C s 80 -4.040867 3 Cl s
105 3.655910 4 C s 44 3.456901 2 C px
39 3.329341 2 C s 137 -2.158162 6 H s
41 1.910185 2 C py 40 -1.867465 2 C px
10 -1.726771 1 C s 177 -1.550860 10 H s
Vector 72 Occ=0.000000D+00 E= 6.219811D-01
MO Center= -3.7D-01, -2.6D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.281132 2 C s 109 -10.670923 4 C s
64 -4.558258 3 Cl s 14 -4.470783 1 C s
10 -4.155285 1 C s 39 3.979640 2 C s
110 3.073994 4 C px 45 -2.400275 2 C py
167 -2.350685 9 H s 147 2.170679 7 H s
Vector 73 Occ=0.000000D+00 E= 6.408602D-01
MO Center= 1.8D-01, -7.0D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.772919 2 C s 14 -16.160179 1 C s
39 10.080911 2 C s 109 -8.465804 4 C s
10 -6.619576 1 C s 177 -5.255394 10 H s
64 -4.894779 3 Cl s 105 -3.451256 4 C s
15 -3.151498 1 C px 178 -2.520361 10 H s
Vector 74 Occ=0.000000D+00 E= 6.667277D-01
MO Center= -3.8D-01, -3.0D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.242024 2 C s 109 -14.897142 4 C s
10 8.805984 1 C s 64 -7.571839 3 Cl s
157 -4.925640 8 H s 110 3.810612 4 C px
45 -3.221339 2 C py 46 3.144051 2 C pz
167 -3.061520 9 H s 63 2.746039 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.780221D-01
MO Center= 2.1D-01, -1.1D+00, -6.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.578270 1 C s 43 -5.942873 2 C s
80 4.238552 3 Cl s 137 3.873264 6 H s
44 3.549309 2 C px 46 -3.382890 2 C pz
64 -3.362021 3 Cl s 39 3.158675 2 C s
127 -3.139420 5 H s 110 -3.029343 4 C px
Vector 76 Occ=0.000000D+00 E= 6.951166D-01
MO Center= 1.7D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.929856 2 C s 105 -10.488777 4 C s
109 8.850534 4 C s 80 -8.118429 3 Cl s
10 5.316090 1 C s 107 -5.239336 4 C py
41 -4.464424 2 C py 45 4.325712 2 C py
40 3.494364 2 C px 43 3.022574 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321397D-01
MO Center= -3.3D-01, -5.7D-02, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.248516 2 C s 80 -11.323398 3 Cl s
109 -10.470108 4 C s 39 -7.284788 2 C s
14 5.217053 1 C s 46 4.795635 2 C pz
64 4.668929 3 Cl s 157 -3.468839 8 H s
105 3.082689 4 C s 35 3.028144 2 C s
Vector 78 Occ=0.000000D+00 E= 7.407947D-01
MO Center= -4.8D-01, -5.9D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.026149 2 C s 39 -16.054183 2 C s
14 -10.867151 1 C s 10 10.530274 1 C s
109 -8.709015 4 C s 35 4.330200 2 C s
40 4.191738 2 C px 105 3.476816 4 C s
11 3.064817 1 C px 58 2.659813 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944087D-01
MO Center= -1.3D-01, -5.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.338096 2 C s 39 10.105210 2 C s
14 8.406702 1 C s 10 -4.430821 1 C s
105 -3.706894 4 C s 35 -2.808305 2 C s
80 2.084875 3 Cl s 110 2.092969 4 C px
11 -1.941432 1 C px 15 1.798386 1 C px
Vector 80 Occ=0.000000D+00 E= 8.068541D-01
MO Center= -3.4D-01, -6.7D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.525851 1 C s 39 3.154037 2 C s
43 -3.045400 2 C s 109 2.530478 4 C s
106 -2.466645 4 C px 12 2.104540 1 C py
136 1.981513 6 H s 105 -1.829388 4 C s
10 -1.611873 1 C s 147 -1.603569 7 H s
Vector 81 Occ=0.000000D+00 E= 8.594581D-01
MO Center= -4.3D-01, -3.9D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.175293 1 C s 39 -4.953514 2 C s
14 -4.522855 1 C s 43 3.598400 2 C s
105 -3.539166 4 C s 64 2.928552 3 Cl s
109 1.941254 4 C s 6 -1.821695 1 C s
11 1.581997 1 C px 101 1.311693 4 C s
Vector 82 Occ=0.000000D+00 E= 8.730881D-01
MO Center= 1.0D-01, 2.4D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.626302 2 C s 64 7.352431 3 Cl s
39 -5.439359 2 C s 80 -4.897071 3 Cl s
63 -2.753715 3 Cl s 105 -1.719768 4 C s
90 -1.684689 3 Cl dxx 93 -1.497210 3 Cl dyy
35 1.422367 2 C s 83 1.400420 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.110925D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.802122 4 C px 40 -1.495514 2 C px
136 -1.481435 6 H s 44 1.416792 2 C px
110 -1.412300 4 C px 108 -1.214878 4 C pz
128 -1.213800 5 H s 138 1.149957 6 H s
14 1.093474 1 C s 80 -1.066857 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.551942D-01
MO Center= -5.2D-01, -9.6D-01, -7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.999792 1 C s 39 -2.379228 2 C s
43 -2.326429 2 C s 109 2.272764 4 C s
106 -2.025495 4 C px 40 1.934008 2 C px
136 1.157809 6 H s 44 -1.050024 2 C px
14 -0.903763 1 C s 11 0.860468 1 C px
Vector 85 Occ=0.000000D+00 E= 9.718465D-01
MO Center= 3.3D-01, -1.2D+00, -4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.916137 2 C s 109 -6.152915 4 C s
10 -3.919015 1 C s 105 3.759670 4 C s
39 -3.091003 2 C s 42 -3.094709 2 C pz
80 -2.774014 3 Cl s 64 2.675265 3 Cl s
46 1.571593 2 C pz 41 1.498407 2 C py
Vector 86 Occ=0.000000D+00 E= 1.010981D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.334326 2 C pz 39 3.583166 2 C s
40 -3.233805 2 C px 41 -2.928353 2 C py
105 -2.630461 4 C s 176 2.566035 10 H s
177 2.143887 10 H s 106 1.958925 4 C px
13 -1.788121 1 C pz 11 -1.673305 1 C px
Vector 87 Occ=0.000000D+00 E= 1.045548D+00
MO Center= -3.9D-01, -7.0D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.247229 3 Cl s 10 -3.675159 1 C s
43 -3.538992 2 C s 39 2.895108 2 C s
105 -2.746594 4 C s 41 -2.179628 2 C py
46 -2.062515 2 C pz 14 1.880892 1 C s
110 -1.789200 4 C px 6 1.637160 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057512D+00
MO Center= 2.1D-02, -6.0D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.975919 2 C s 64 -5.686166 3 Cl s
14 3.117438 1 C s 35 -2.305776 2 C s
43 -2.196618 2 C s 109 1.965116 4 C s
63 1.878061 3 Cl s 58 -1.727654 2 C dzz
177 -1.566919 10 H s 46 -1.383728 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.085523D+00
MO Center= -7.0D-01, -4.4D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.530213 4 C s 43 5.103802 2 C s
39 4.264907 2 C s 109 -1.820749 4 C s
107 -1.808595 4 C py 12 -1.758835 1 C py
101 1.570196 4 C s 14 -1.473054 1 C s
80 -1.440804 3 Cl s 146 1.234643 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107676D+00
MO Center= -3.0D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.840489 4 C s 41 -2.397613 2 C py
14 -2.119037 1 C s 12 1.970070 1 C py
40 1.847341 2 C px 64 -1.838768 3 Cl s
105 -1.573963 4 C s 10 1.424678 1 C s
146 -1.428461 7 H s 39 1.373067 2 C s
Vector 91 Occ=0.000000D+00 E= 1.160504D+00
MO Center= -9.7D-01, -3.6D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.894675 1 C pz 42 -3.675760 2 C pz
10 3.280953 1 C s 43 -2.633461 2 C s
41 -2.147172 2 C py 39 -1.929706 2 C s
166 1.729630 9 H s 14 1.712798 1 C s
12 1.632528 1 C py 64 1.545857 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186271D+00
MO Center= -9.6D-01, -3.4D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.692981 2 C s 39 7.031825 2 C s
14 -4.821032 1 C s 10 -4.431160 1 C s
64 -3.719521 3 Cl s 105 -3.074723 4 C s
109 -2.612344 4 C s 44 -2.478937 2 C px
27 2.164146 1 C dyy 6 2.068846 1 C s
Vector 93 Occ=0.000000D+00 E= 1.201272D+00
MO Center= -4.7D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.088693 2 C s 109 -4.515997 4 C s
41 4.068660 2 C py 105 -3.477879 4 C s
101 3.143968 4 C s 46 2.977702 2 C pz
64 -2.875432 3 Cl s 119 2.659623 4 C dxx
80 -2.522967 3 Cl s 45 -2.475436 2 C py
Vector 94 Occ=0.000000D+00 E= 1.218412D+00
MO Center= -1.8D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.671004 2 C s 43 -3.545041 2 C s
14 3.405095 1 C s 10 -2.820401 1 C s
42 2.411950 2 C pz 64 -2.181251 3 Cl s
35 -1.738420 2 C s 101 -1.515100 4 C s
6 1.421845 1 C s 121 1.414764 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237362D+00
MO Center= -5.0D-01, -7.2D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.097405 4 C s 43 -4.020634 2 C s
101 -3.767604 4 C s 10 -2.880951 1 C s
119 -2.698044 4 C dxx 46 -2.667977 2 C pz
124 -2.629863 4 C dzz 80 1.700615 3 Cl s
12 -1.681691 1 C py 122 -1.658099 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.269551D+00
MO Center= -3.4D-01, -8.3D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.654903 2 C s 105 -10.027204 4 C s
39 9.869650 2 C s 14 -4.445410 1 C s
107 -4.048476 4 C py 10 -3.706152 1 C s
64 -2.523183 3 Cl s 101 2.485948 4 C s
80 -2.406770 3 Cl s 42 2.259599 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284704D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.114741 1 C s 105 -3.938104 4 C s
11 3.765570 1 C px 109 3.680612 4 C s
6 -3.310802 1 C s 29 -3.097602 1 C dzz
40 2.772739 2 C px 27 -2.413002 1 C dyy
43 -2.117562 2 C s 157 -1.775025 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319386D+00
MO Center= -3.5D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.373332 2 C px 43 -4.299800 2 C s
10 3.324019 1 C s 109 3.110117 4 C s
11 2.455186 1 C px 24 2.037568 1 C dxx
107 -1.846547 4 C py 127 -1.793037 5 H s
110 -1.713011 4 C px 105 -1.686775 4 C s
Vector 99 Occ=0.000000D+00 E= 1.339931D+00
MO Center= -9.0D-01, -4.9D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.686689 4 C s 41 3.541246 2 C py
109 -2.746919 4 C s 64 -2.649775 3 Cl s
10 -2.545855 1 C s 107 2.533829 4 C py
80 2.361121 3 Cl s 14 2.067935 1 C s
44 1.956209 2 C px 106 -1.856616 4 C px
Vector 100 Occ=0.000000D+00 E= 1.345364D+00
MO Center= -6.2D-01, -5.6D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.860646 2 C s 39 -7.168129 2 C s
109 -5.906018 4 C s 14 -3.798426 1 C s
35 3.026115 2 C s 58 2.952125 2 C dzz
105 2.617396 4 C s 53 1.799448 2 C dxx
11 -1.686636 1 C px 45 -1.675769 2 C py
Vector 101 Occ=0.000000D+00 E= 1.386736D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.699730 1 C s 40 -2.792204 2 C px
39 -2.532405 2 C s 119 2.363603 4 C dxx
136 -2.208718 6 H s 10 -2.080786 1 C s
101 2.082878 4 C s 43 -1.749218 2 C s
122 1.623423 4 C dyy 11 1.555457 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404278D+00
MO Center= -3.3D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.483019 1 C s 39 3.308499 2 C s
6 -3.135432 1 C s 24 -2.732274 1 C dxx
40 -2.247730 2 C px 43 -2.077315 2 C s
27 -2.034371 1 C dyy 146 2.008848 7 H s
29 -1.768469 1 C dzz 57 -1.684940 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433549D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.508367 2 C s 10 -3.131003 1 C s
146 -3.064694 7 H s 39 -2.568168 2 C s
101 2.487435 4 C s 27 2.447393 1 C dyy
6 2.371604 1 C s 80 -2.369884 3 Cl s
119 2.328115 4 C dxx 14 -2.214814 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456047D+00
MO Center= -1.1D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.293915 2 C s 39 -6.753915 2 C s
109 -3.535748 4 C s 40 3.215193 2 C px
56 2.939770 2 C dyy 14 -2.846950 1 C s
6 2.655497 1 C s 35 2.660418 2 C s
24 2.540636 1 C dxx 29 2.521054 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477557D+00
MO Center= -4.3D-01, -1.6D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.240540 2 C s 109 -7.320465 4 C s
39 5.930533 2 C s 177 -3.849660 10 H s
14 -3.614208 1 C s 80 -3.099999 3 Cl s
10 -2.248030 1 C s 28 -1.787981 1 C dyz
26 1.470471 1 C dxz 111 -1.443953 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494733D+00
MO Center= 5.9D-03, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.950163 2 C s 43 -7.049374 2 C s
109 5.532874 4 C s 10 -3.781948 1 C s
35 -3.048058 2 C s 105 -3.024113 4 C s
137 -2.528314 6 H s 53 -2.164388 2 C dxx
106 2.157116 4 C px 167 2.042935 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500011D+00
MO Center= -7.1D-01, -8.2D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.380740 4 C s 156 3.444740 8 H s
109 -3.194464 4 C s 166 -2.976007 9 H s
13 -2.852035 1 C pz 126 2.680215 5 H s
28 2.644801 1 C dyz 176 -2.521838 10 H s
122 -2.292419 4 C dyy 101 -1.988078 4 C s
Vector 108 Occ=0.000000D+00 E= 1.513779D+00
MO Center= -7.1D-01, -3.8D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.224443 1 C s 6 -5.360411 1 C s
29 -4.879491 1 C dzz 14 -4.003162 1 C s
166 3.431153 9 H s 27 -3.410151 1 C dyy
39 -3.403791 2 C s 24 -3.366634 1 C dxx
156 2.797656 8 H s 12 2.232746 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536921D+00
MO Center= -7.9D-02, -1.2D+00, -6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.118050 2 C s 39 -8.003289 2 C s
10 6.910010 1 C s 35 3.592003 2 C s
6 -3.440409 1 C s 80 -3.273038 3 Cl s
105 3.162273 4 C s 58 3.088881 2 C dzz
14 -3.057945 1 C s 56 2.967003 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585322D+00
MO Center= -3.3D-01, -6.4D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.107750 4 C s 109 -6.798006 4 C s
39 -6.167144 2 C s 43 6.167433 2 C s
10 3.957745 1 C s 14 2.746059 1 C s
124 -2.609927 4 C dzz 26 -2.490753 1 C dxz
157 -2.462446 8 H s 53 2.378392 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598220D+00
MO Center= -5.8D-01, -5.6D-01, -4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.657010 2 C s 10 -7.224467 1 C s
43 -4.570903 2 C s 109 3.799885 4 C s
56 -3.234565 2 C dyy 35 -3.016050 2 C s
58 -2.943773 2 C dzz 53 -2.598915 2 C dxx
167 2.115275 9 H s 64 1.975969 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622070D+00
MO Center= -8.4D-01, -4.2D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.871053 2 C s 105 -7.023399 4 C s
10 6.032654 1 C s 39 2.964165 2 C s
176 -2.953980 10 H s 55 -2.645781 2 C dxz
80 -2.631325 3 Cl s 157 -2.484414 8 H s
177 -2.479693 10 H s 26 -2.364990 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.635048D+00
MO Center= -9.7D-01, -3.6D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.350556 2 C s 14 10.215195 1 C s
43 -9.180305 2 C s 35 -5.807442 2 C s
58 -4.745094 2 C dzz 176 4.446360 10 H s
105 -3.874151 4 C s 56 -3.642014 2 C dyy
6 3.602650 1 C s 53 -3.229744 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734729D+00
MO Center= -2.8D-01, -7.7D-01, -6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.914886 3 Cl s 136 -5.258029 6 H s
10 4.506433 1 C s 119 4.358996 4 C dxx
109 4.328825 4 C s 6 -3.494686 1 C s
27 -3.350339 1 C dyy 101 2.913006 4 C s
146 2.840236 7 H s 176 2.840638 10 H s
Vector 115 Occ=0.000000D+00 E= 1.764170D+00
MO Center= -1.3D-01, -4.5D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.109154 3 Cl s 43 4.946571 2 C s
14 4.794550 1 C s 64 4.360868 3 Cl s
126 -4.331449 5 H s 6 3.426740 1 C s
54 3.372909 2 C dxy 101 3.138122 4 C s
123 -3.087525 4 C dyz 53 -2.690046 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.833911D+00
MO Center= 2.7D-01, 3.2D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.309626 3 Cl s 39 -5.817763 2 C s
80 -5.019714 3 Cl s 90 -4.323585 3 Cl dxx
93 -4.312585 3 Cl dyy 95 -4.324156 3 Cl dzz
35 3.055084 2 C s 53 2.935091 2 C dxx
136 2.679446 6 H s 101 -2.607241 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357099D+00
MO Center= 3.6D-01, 8.4D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.056085 4 C s 14 -1.638130 1 C s
74 -1.626251 3 Cl px 71 1.458553 3 Cl px
75 1.232470 3 Cl py 43 -1.220369 2 C s
72 -1.113875 3 Cl py 77 0.953151 3 Cl px
78 -0.798563 3 Cl py 44 -0.723176 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372772D+00
MO Center= 4.5D-01, 9.4D-01, 7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.559995 2 C s 39 -2.675130 2 C s
76 1.585924 3 Cl pz 73 -1.426301 3 Cl pz
80 -1.254265 3 Cl s 109 -1.226954 4 C s
74 -1.205580 3 Cl px 14 -1.118262 1 C s
10 1.078734 1 C s 71 1.068376 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458005D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.286476 2 C s 39 2.923992 2 C s
14 -2.242558 1 C s 10 -1.831752 1 C s
105 -1.819760 4 C s 109 -1.495060 4 C s
85 1.160869 3 Cl dxy 6 0.827620 1 C s
86 -0.788739 3 Cl dxz 176 -0.774941 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478556D+00
MO Center= 4.2D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.191585 2 C s 105 -1.931645 4 C s
109 -1.727705 4 C s 10 1.665587 1 C s
14 1.212209 1 C s 80 -1.095296 3 Cl s
46 0.902547 2 C pz 107 -0.893760 4 C py
40 0.819670 2 C px 86 -0.798459 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492795D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.076029 3 Cl s 75 1.557266 3 Cl py
109 -1.349363 4 C s 42 1.337647 2 C pz
76 1.270068 3 Cl pz 72 -1.173409 3 Cl py
39 1.163609 2 C s 45 -1.082659 2 C py
73 -0.935373 3 Cl pz 46 -0.887650 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542739D+00
MO Center= 6.1D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.869968 2 C s 40 -1.548824 2 C px
10 -1.502953 1 C s 86 1.094616 3 Cl dxz
101 1.093103 4 C s 156 1.094067 8 H s
43 1.051109 2 C s 126 -1.016871 5 H s
136 -1.018313 6 H s 146 0.940326 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589464D+00
MO Center= 3.8D-01, 6.7D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.067298 2 C s 14 -2.768488 1 C s
39 -2.758861 2 C s 109 -1.807108 4 C s
41 1.218617 2 C py 46 -1.154462 2 C pz
177 -0.941771 10 H s 80 0.923475 3 Cl s
105 0.894666 4 C s 126 -0.893780 5 H s
Vector 124 Occ=0.000000D+00 E= 2.649256D+00
MO Center= -1.0D+00, -2.0D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.899867 2 C s 176 2.748602 10 H s
39 -2.675777 2 C s 146 -2.648924 7 H s
109 -2.304906 4 C s 156 2.190008 8 H s
13 -1.963941 1 C pz 42 1.685043 2 C pz
166 -1.502468 9 H s 14 -1.449160 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739416D+00
MO Center= 1.9D-01, 1.8D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.506614 3 Cl s 43 -3.816246 2 C s
39 -3.170615 2 C s 14 2.001503 1 C s
136 -1.860071 6 H s 94 1.414322 3 Cl dyz
90 -1.341230 3 Cl dxx 166 1.339515 9 H s
42 -1.310618 2 C pz 88 -1.161171 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754256D+00
MO Center= -2.3D-01, -4.8D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.477314 3 Cl s 109 4.327225 4 C s
166 -2.831640 9 H s 136 2.781238 6 H s
43 -2.696262 2 C s 39 -1.536108 2 C s
41 -1.481829 2 C py 45 1.463323 2 C py
63 -1.415246 3 Cl s 90 -1.219055 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.792962D+00
MO Center= 1.1D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.098950 5 H s 109 2.214717 4 C s
101 -1.570588 4 C s 128 -1.483163 5 H s
125 -1.316617 5 H s 108 -1.271894 4 C pz
14 1.263364 1 C s 43 -1.246847 2 C s
110 -1.104751 4 C px 119 -1.051068 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.858817D+00
MO Center= -2.8D-01, -4.5D-01, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.025833 7 H s 136 2.894008 6 H s
43 2.813729 2 C s 14 -2.536106 1 C s
12 1.811010 1 C py 106 -1.729902 4 C px
39 -1.569977 2 C s 10 1.323524 1 C s
110 1.157258 4 C px 148 1.068353 7 H s
Vector 129 Occ=0.000000D+00 E= 2.890450D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.976991 10 H s 10 -2.328946 1 C s
14 1.665047 1 C s 166 1.582943 9 H s
126 -1.282304 5 H s 104 1.190404 4 C pz
40 -1.146109 2 C px 136 0.973155 6 H s
57 0.914689 2 C dyz 184 0.880878 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939463D+00
MO Center= -1.7D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.336464 10 H s 156 -2.296823 8 H s
136 -2.064704 6 H s 42 2.032997 2 C pz
35 -1.652529 2 C s 41 -1.604876 2 C py
106 1.582363 4 C px 178 -1.463555 10 H s
105 -1.357176 4 C s 46 -1.339334 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.990974D+00
MO Center= -4.1D-01, -9.2D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.255590 1 C s 43 -5.210592 2 C s
166 2.816129 9 H s 156 2.118413 8 H s
126 1.974807 5 H s 101 -1.953830 4 C s
109 1.938067 4 C s 136 1.889364 6 H s
6 -1.833024 1 C s 146 1.592746 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048063D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.798544 8 H s 10 2.687450 1 C s
126 1.889164 5 H s 166 -1.463370 9 H s
105 -1.328864 4 C s 106 0.995822 4 C px
43 0.970858 2 C s 164 0.927099 8 H pz
123 0.897436 4 C dyz 36 0.876503 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155322D+00
MO Center= -5.4D-01, -5.4D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.540324 7 H s 136 1.683457 6 H s
10 -1.492487 1 C s 43 -1.357646 2 C s
12 -1.239333 1 C py 105 -1.112195 4 C s
109 1.052906 4 C s 25 0.780725 1 C dxy
120 0.767187 4 C dxy 8 -0.715703 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211200D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.713017 2 C s 166 -2.293681 9 H s
156 1.394434 8 H s 28 1.324534 1 C dyz
13 -1.269692 1 C pz 176 1.202941 10 H s
26 1.104530 1 C dxz 80 -0.991092 3 Cl s
42 0.891482 2 C pz 17 0.872562 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.250823D+00
MO Center= -9.8D-01, -4.0D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.339920 2 C s 109 -1.787182 4 C s
156 1.576097 8 H s 14 -1.408463 1 C s
39 -1.349962 2 C s 146 -1.161286 7 H s
26 0.964697 1 C dxz 126 0.961256 5 H s
58 0.885743 2 C dzz 176 -0.867090 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332513D+00
MO Center= 1.8D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.104893 1 C s 43 -2.062351 2 C s
126 -1.618333 5 H s 146 -1.156849 7 H s
121 -1.135608 4 C dxz 115 1.043347 4 C dxz
166 -1.011234 9 H s 105 0.973124 4 C s
119 -0.834478 4 C dxx 176 -0.819895 10 H s
Vector 137 Occ=0.000000D+00 E= 3.350992D+00
MO Center= 3.3D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.255997 1 C s 39 -1.922422 2 C s
120 -1.797217 4 C dxy 40 1.421233 2 C px
109 1.124213 4 C s 114 1.108133 4 C dxy
123 1.009013 4 C dyz 106 -0.968373 4 C px
127 -0.959307 5 H s 126 0.887255 5 H s
Vector 138 Occ=0.000000D+00 E= 3.386171D+00
MO Center= -6.4D-05, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.940610 2 C s 109 -2.318310 4 C s
35 1.854867 2 C s 41 -1.756535 2 C py
53 1.673966 2 C dxx 64 1.618612 3 Cl s
10 -1.564929 1 C s 40 -1.543366 2 C px
101 -1.544641 4 C s 126 1.503543 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423219D+00
MO Center= -7.2D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.932784 1 C s 39 -3.530066 2 C s
11 2.532160 1 C px 6 -2.439878 1 C s
40 1.976444 2 C px 43 -1.948182 2 C s
146 1.928047 7 H s 29 -1.851383 1 C dzz
109 1.855500 4 C s 27 -1.786151 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.446308D+00
MO Center= 1.1D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.108508 4 C s 10 -2.057938 1 C s
39 -1.601909 2 C s 109 -1.391145 4 C s
137 1.288000 6 H s 42 -1.278186 2 C pz
126 -1.079060 5 H s 110 -0.981184 4 C px
136 -0.932621 6 H s 138 0.870861 6 H s
Vector 141 Occ=0.000000D+00 E= 3.489798D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.301442 4 C s 6 1.234754 1 C s
27 1.081707 1 C dyy 146 -1.065872 7 H s
53 -1.057504 2 C dxx 43 -0.985858 2 C s
156 -0.924922 8 H s 105 0.879227 4 C s
24 0.835939 1 C dxx 35 -0.816667 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516309D+00
MO Center= -6.0D-01, -6.2D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.411382 2 C pz 43 -2.375956 2 C s
109 2.044893 4 C s 176 1.895290 10 H s
101 -1.593814 4 C s 41 -1.578318 2 C py
136 1.496936 6 H s 40 1.427421 2 C px
11 1.336111 1 C px 10 1.273171 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530626D+00
MO Center= -5.2D-01, -5.0D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.229723 2 C s 10 -3.331672 1 C s
40 -2.791965 2 C px 43 -2.368228 2 C s
11 -2.194000 1 C px 14 1.572297 1 C s
105 -1.434799 4 C s 24 -1.270995 1 C dxx
26 -1.191613 1 C dxz 36 -1.137576 2 C px
Vector 144 Occ=0.000000D+00 E= 3.541788D+00
MO Center= -7.1D-01, -4.8D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.675773 2 C py 136 -1.471405 6 H s
57 1.455214 2 C dyz 25 -1.375576 1 C dxy
43 1.344363 2 C s 12 -1.311458 1 C py
101 1.314283 4 C s 28 1.080010 1 C dyz
42 0.965594 2 C pz 13 -0.948843 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.569662D+00
MO Center= -8.3D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.995984 8 H s 57 1.766471 2 C dyz
9 -1.745238 1 C pz 105 -1.704692 4 C s
10 1.281243 1 C s 109 1.232361 4 C s
176 1.195744 10 H s 126 -1.032445 5 H s
40 1.017653 2 C px 41 -0.976637 2 C py
Vector 146 Occ=0.000000D+00 E= 3.597365D+00
MO Center= -1.7D-01, -5.6D-01, -4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.217358 2 C s 109 2.986410 4 C s
43 -2.701375 2 C s 105 -2.018929 4 C s
176 1.706273 10 H s 41 -1.666553 2 C py
42 1.528874 2 C pz 58 -1.517274 2 C dzz
54 1.402277 2 C dxy 45 1.335911 2 C py
Vector 147 Occ=0.000000D+00 E= 3.649966D+00
MO Center= -2.1D-01, -5.0D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.905227 2 C s 105 -2.798623 4 C s
55 2.740357 2 C dxz 176 2.607445 10 H s
156 2.233804 8 H s 109 2.032593 4 C s
54 -1.759589 2 C dxy 6 -1.704279 1 C s
107 -1.626503 4 C py 166 1.523454 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668747D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.660693 2 C s 105 -3.223835 4 C s
39 2.781881 2 C s 6 2.561473 1 C s
176 -2.509956 10 H s 14 -2.433064 1 C s
107 -2.377791 4 C py 40 2.271610 2 C px
166 -1.919110 9 H s 35 1.903992 2 C s
Vector 149 Occ=0.000000D+00 E= 3.691837D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.087624 8 H s 9 2.895938 1 C pz
166 2.712061 9 H s 13 2.316920 1 C pz
28 -2.219402 1 C dyz 176 2.104579 10 H s
39 2.071409 2 C s 57 1.892341 2 C dyz
105 -1.814756 4 C s 43 1.786633 2 C s
Vector 150 Occ=0.000000D+00 E= 3.713625D+00
MO Center= -8.4D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.170304 7 H s 8 -2.742702 1 C py
126 -2.518956 5 H s 166 -2.451341 9 H s
43 2.176128 2 C s 12 -2.015241 1 C py
55 1.663345 2 C dxz 25 1.527981 1 C dxy
28 1.526168 1 C dyz 109 -1.353357 4 C s
Vector 151 Occ=0.000000D+00 E= 3.734630D+00
MO Center= -2.1D-01, -7.1D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.245959 2 C s 14 -3.555076 1 C s
109 -3.174345 4 C s 101 3.063770 4 C s
136 -2.917028 6 H s 119 2.642351 4 C dxx
126 -2.345117 5 H s 176 -2.003596 10 H s
58 1.793533 2 C dzz 54 1.633275 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.811745D+00
MO Center= -1.4D+00, -5.4D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.295865 7 H s 120 -1.201788 4 C dxy
54 -1.142820 2 C dxy 136 -1.067120 6 H s
102 0.990107 4 C px 126 0.877307 5 H s
119 0.803211 4 C dxx 123 0.762238 4 C dyz
8 -0.693903 1 C py 27 -0.667454 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.848061D+00
MO Center= -4.4D-01, -1.1D+00, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.714465 6 H s 102 2.482528 4 C px
120 -2.156565 4 C dxy 146 1.968189 7 H s
123 1.807522 4 C dyz 126 1.699035 5 H s
119 1.675070 4 C dxx 109 -1.539554 4 C s
39 -1.400711 2 C s 54 -1.278039 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.947186D+00
MO Center= -5.7D-01, -1.1D+00, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.557546 2 C s 136 0.943652 6 H s
39 0.894981 2 C s 25 -0.848610 1 C dxy
176 -0.840800 10 H s 102 -0.747999 4 C px
14 -0.713279 1 C s 119 -0.714308 4 C dxx
8 0.642731 1 C py 105 -0.552362 4 C s
Vector 155 Occ=0.000000D+00 E= 3.978973D+00
MO Center= -7.1D-01, -6.5D-01, -6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.755763 1 C s 109 -1.575077 4 C s
11 -1.471116 1 C px 136 -1.177866 6 H s
57 1.130591 2 C dyz 157 -1.135973 8 H s
105 1.117551 4 C s 40 -1.099190 2 C px
46 1.081674 2 C pz 110 1.059986 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005677D+00
MO Center= 7.0D-01, -1.8D+00, -2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.990104 2 C s 39 1.598679 2 C s
109 -1.060998 4 C s 10 -0.981918 1 C s
80 -0.980369 3 Cl s 64 -0.891859 3 Cl s
141 0.836003 6 H pz 144 -0.735645 6 H pz
108 0.625949 4 C pz 127 -0.602075 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021470D+00
MO Center= 3.1D-01, -1.6D+00, 8.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875591 2 C s 14 -1.216595 1 C s
39 -0.980693 2 C s 80 -0.976914 3 Cl s
121 -0.883044 4 C dxz 44 -0.716573 2 C px
109 -0.650044 4 C s 120 -0.589581 4 C dxy
136 -0.592387 6 H s 131 0.575756 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.044430D+00
MO Center= -6.8D-01, -5.6D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.212349 2 C pz 136 1.106317 6 H s
176 1.069538 10 H s 105 -0.866459 4 C s
177 0.832381 10 H s 119 -0.796435 4 C dxx
46 0.791148 2 C pz 39 0.764164 2 C s
64 -0.733086 3 Cl s 35 -0.710155 2 C s
Vector 159 Occ=0.000000D+00 E= 4.059885D+00
MO Center= -1.1D+00, -5.8D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.372158 1 C s 43 -2.155399 2 C s
11 -1.175753 1 C px 39 -1.124692 2 C s
105 1.040224 4 C s 44 1.026338 2 C px
147 -0.870289 7 H s 64 0.849679 3 Cl s
126 -0.853337 5 H s 106 -0.807132 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097668D+00
MO Center= -3.1D-01, -9.0D-02, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.070250 2 C s 39 -1.566288 2 C s
41 1.467044 2 C py 105 1.209596 4 C s
14 -1.095173 1 C s 40 1.096864 2 C px
136 -0.955562 6 H s 64 -0.823214 3 Cl s
166 0.821496 9 H s 119 0.765504 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118165D+00
MO Center= -6.7D-01, -7.5D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.811777 2 C s 105 -1.258768 4 C s
14 1.001281 1 C s 13 0.992482 1 C pz
107 -0.926157 4 C py 43 -0.813816 2 C s
101 0.807897 4 C s 151 0.682281 7 H pz
154 -0.672392 7 H pz 157 -0.671423 8 H s
Vector 162 Occ=0.000000D+00 E= 4.136547D+00
MO Center= -1.6D-01, -8.2D-02, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.160705 4 C s 41 1.459173 2 C py
42 -1.072736 2 C pz 10 -1.029527 1 C s
182 0.985677 10 H px 39 -0.967243 2 C s
40 -0.939118 2 C px 179 -0.932059 10 H px
107 0.901313 4 C py 36 0.750318 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148416D+00
MO Center= -1.4D+00, -3.6D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.047598 1 C py 28 0.835049 1 C dyz
39 -0.827820 2 C s 43 0.822164 2 C s
163 -0.807034 8 H py 160 0.796995 8 H py
41 -0.768629 2 C py 10 0.758852 1 C s
13 0.762461 1 C pz 40 0.720688 2 C px
Vector 164 Occ=0.000000D+00 E= 4.195748D+00
MO Center= -5.5D-01, -1.2D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.947102 2 C s 105 -2.300616 4 C s
107 -1.468091 4 C py 10 -1.336041 1 C s
106 1.108597 4 C px 12 1.056290 1 C py
41 -0.944469 2 C py 35 -0.933984 2 C s
40 -0.801399 2 C px 43 0.799358 2 C s
Vector 165 Occ=0.000000D+00 E= 4.289108D+00
MO Center= -8.5D-01, -7.9D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.650319 2 C s 105 -2.360001 4 C s
10 -2.335643 1 C s 11 -1.478103 1 C px
126 1.329486 5 H s 121 1.174126 4 C dxz
103 0.997944 4 C py 40 0.859341 2 C px
55 -0.764226 2 C dxz 14 -0.740542 1 C s
Vector 166 Occ=0.000000D+00 E= 4.308398D+00
MO Center= -8.4D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.590740 2 C s 39 2.684760 2 C s
136 2.194647 6 H s 109 -2.057566 4 C s
64 -1.933481 3 Cl s 14 1.754440 1 C s
105 -1.739869 4 C s 119 -1.491591 4 C dxx
146 -1.241689 7 H s 10 1.155294 1 C s
Vector 167 Occ=0.000000D+00 E= 4.568525D+00
MO Center= -2.6D-01, -6.7D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.233761 2 C s 64 3.683652 3 Cl s
80 -3.512497 3 Cl s 14 2.469201 1 C s
63 2.179887 3 Cl s 93 -1.474240 3 Cl dyy
95 -1.442474 3 Cl dzz 90 -1.400215 3 Cl dxx
62 -1.201519 3 Cl s 177 -1.076288 10 H s
Vector 168 Occ=0.000000D+00 E= 4.609654D+00
MO Center= 4.1D-01, 7.1D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.716645 3 Cl s 63 6.566811 3 Cl s
90 -4.156474 3 Cl dxx 93 -4.090413 3 Cl dyy
95 -4.076104 3 Cl dzz 43 -3.856888 2 C s
109 3.665169 4 C s 62 -3.543875 3 Cl s
84 -3.076733 3 Cl dxx 87 -3.087245 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838230D+00
MO Center= -2.1D-01, -8.1D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.748795 2 C s 36 -1.540421 2 C px
7 -1.355919 1 C px 80 -1.259809 3 Cl s
40 -1.069014 2 C px 64 0.978865 3 Cl s
39 -0.960655 2 C s 14 -0.919867 1 C s
24 -0.922099 1 C dxx 6 -0.899268 1 C s
Vector 170 Occ=0.000000D+00 E= 4.969435D+00
MO Center= 8.3D-03, -9.4D-01, -4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.763616 2 C s 14 -1.833908 1 C s
103 -1.214644 4 C py 109 -1.152719 4 C s
37 -1.109379 2 C py 56 0.947450 2 C dyy
101 -0.940074 4 C s 38 0.926131 2 C pz
10 0.861358 1 C s 177 -0.837073 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999442D+00
MO Center= 2.4D-01, -1.2D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.158531 4 C px 102 1.076797 4 C px
137 1.069165 6 H s 46 -0.967245 2 C pz
139 0.875311 6 H px 138 0.772275 6 H s
156 -0.699123 8 H s 127 -0.691359 5 H s
178 -0.691253 10 H s 9 0.670044 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035622D+00
MO Center= -1.4D+00, -7.0D-01, -6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.282154 9 H s 9 1.135589 1 C pz
22 -1.121660 1 C dyz 126 -1.093349 5 H s
109 -1.075000 4 C s 64 -0.994221 3 Cl s
8 0.957761 1 C py 176 0.886069 10 H s
55 0.879596 2 C dxz 57 0.701478 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050221D+00
MO Center= -1.3D+00, -2.3D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612109 2 C s 109 -2.263507 4 C s
8 1.235249 1 C py 146 -1.213306 7 H s
54 1.046260 2 C dxy 9 -0.893161 1 C pz
14 -0.856115 1 C s 39 -0.854226 2 C s
150 0.808095 7 H py 156 0.744517 8 H s
Vector 174 Occ=0.000000D+00 E= 8.711210D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.039914 2 C s 101 5.374369 4 C s
43 -4.219424 2 C s 35 3.899291 2 C s
105 3.451310 4 C s 116 -2.360075 4 C dyy
113 -2.348124 4 C dxx 118 -2.343010 4 C dzz
50 -2.266720 2 C dyy 56 -2.251722 2 C dyy
Vector 175 Occ=0.000000D+00 E= 8.795053D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.122423 1 C s 6 5.898430 1 C s
39 3.540722 2 C s 105 -3.139263 4 C s
18 -2.824051 1 C dxx 21 -2.819201 1 C dyy
23 -2.827078 1 C dzz 27 -2.278845 1 C dyy
24 -2.221597 1 C dxx 35 2.212768 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840544D+00
MO Center= -1.9D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.583536 2 C s 105 -5.076823 4 C s
10 -4.746044 1 C s 101 -3.826065 4 C s
35 3.554595 2 C s 6 -2.872257 1 C s
52 -2.013914 2 C dzz 50 -1.983001 2 C dyy
58 -1.983246 2 C dzz 47 -1.954599 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441563D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.020075 3 Cl s 63 4.806965 3 Cl s
61 -3.153937 3 Cl s 84 -2.579999 3 Cl dxx
87 -2.582753 3 Cl dyy 89 -2.582419 3 Cl dzz
90 -2.008242 3 Cl dxx 93 -1.994432 3 Cl dyy
95 -1.994429 3 Cl dzz 80 -1.472691 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613630D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.502491 3 Cl pz 67 -2.481076 3 Cl pz
69 2.371922 3 Cl py 66 2.351385 3 Cl py
43 -1.782803 2 C s 73 1.783580 3 Cl pz
72 -1.687605 3 Cl py 109 1.181141 4 C s
76 -0.976874 3 Cl pz 75 0.921262 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615968D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.242177 3 Cl px 65 3.214893 3 Cl px
71 -2.311747 3 Cl px 74 1.266787 3 Cl px
70 -0.990196 3 Cl pz 67 -0.981971 3 Cl pz
73 0.707808 3 Cl pz 69 -0.690176 3 Cl py
66 -0.684426 3 Cl py 77 -0.591045 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723160D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.493924 3 Cl py 69 2.490337 3 Cl py
67 2.239142 3 Cl pz 70 2.235647 3 Cl pz
39 2.026834 2 C s 72 -1.934880 3 Cl py
73 -1.740369 3 Cl pz 75 1.398153 3 Cl py
43 -1.382009 2 C s 76 1.266275 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463190D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.871615 4 C s 39 5.626363 2 C s
101 5.602666 4 C s 97 -3.948323 4 C s
43 -3.639552 2 C s 116 -2.399357 4 C dyy
118 -2.389747 4 C dzz 14 2.358208 1 C s
113 -2.364836 4 C dxx 96 2.242900 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496848D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.334607 1 C s 6 5.389301 1 C s
2 -4.065771 1 C s 39 4.023341 2 C s
105 -3.293239 4 C s 18 -2.485308 1 C dxx
24 -2.492360 1 C dxx 21 -2.453973 1 C dyy
23 -2.465327 1 C dzz 27 -2.411665 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535814D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.079283 2 C s 10 -5.645825 1 C s
105 -4.784623 4 C s 35 3.907502 2 C s
31 -3.772960 2 C s 43 -3.541361 2 C s
58 -2.911400 2 C dzz 53 -2.773604 2 C dxx
56 -2.780697 2 C dyy 109 2.676740 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214180D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978692 3 Cl s 61 -1.764382 3 Cl s
59 -1.555374 3 Cl s 64 1.152737 3 Cl s
63 1.091790 3 Cl s 62 0.778566 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619876 3 Cl dyy
89 -0.619811 3 Cl dzz 90 -0.455804 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.985 0.965 0.992 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.994 0.989 0.973 0.983 0.761 0.713 0.983 0.887
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.867 0.897 0.903 0.672 0.594 0.594 0.873 0.624 0.950 0.720
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.682 0.940 0.956 0.910 0.993 0.974 0.989 0.990 0.966 0.917
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.937 0.992 0.965 0.967 0.994 0.993 0.983 0.993 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.987 0.950 0.941 0.927 0.984 0.843 0.837 0.840 0.816 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 0.738 0.983 0.977 0.797 0.796 0.971 0.984 0.997 0.997 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 0.989 0.993 0.985 0.970 0.956 0.994 0.973 0.965 0.990 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 0.993 0.996 0.994 0.986 0.990 0.991 0.996 0.992 0.952 0.952
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 0.998 0.997 0.994 0.998 0.905 0.914 0.946 0.943 0.942
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.931 0.965 0.980 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.991 0.988 0.977 0.804 0.797 0.969
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.958 0.959 0.962 0.880 0.900 0.922
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.841 0.924 0.965 0.937 0.943 0.932 0.846 0.875 0.982 0.956
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.956 0.994 0.991 0.985 0.718 0.986 0.734 0.965 0.991 0.949
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.924 0.984 0.973 0.973 0.803 0.804 0.967 0.977 0.976 0.746
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.748 0.941 0.959 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.01865827 y = 0.06771849 z = 0.22258516
moments of inertia (a.u.)
------------------
377.505423207150 -38.085737345653 -87.337150832285
-38.085737345653 306.780979375941 -112.361726027722
-87.337150832285 -112.361726027722 464.975568344208
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298795 1.001408 1.976023 -3.276227
1 0 1 0 -0.622536 2.365334 -0.148597 -2.839274
1 0 0 1 -0.553844 -2.738098 -2.951986 5.136240
2 2 0 0 -23.806459 -74.165483 -72.405882 122.764906
2 1 1 0 -0.590847 -7.312426 -9.599850 16.321428
2 1 0 1 -0.439641 -23.768074 -23.546562 46.874995
2 0 2 0 -24.780339 -92.697040 -82.387928 150.304629
2 0 1 1 -0.943492 -29.182994 -26.968159 55.207662
2 0 0 2 -24.606562 -45.635859 -43.520801 64.550098
Line search:
step= 1.00 grad=-7.4D-06 hess= 1.9D-06 energy= -578.048444 mode=downhill
new step= 1.96 predicted energy= -578.048446
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55783254 -0.30505495 -0.54802708
2 C 6.0000 -0.04472236 -0.29949301 -0.50798267
3 Cl 17.0000 0.48988301 0.96913424 0.75198168
4 C 6.0000 0.55866486 -1.58047541 -0.13685956
5 H 1.0000 0.03966348 -2.23936483 0.54281224
6 H 1.0000 1.59315052 -1.78043176 -0.36705810
7 H 1.0000 -1.94490463 0.67895708 -0.80467156
8 H 1.0000 -1.95830114 -0.59281241 0.42373927
9 H 1.0000 -1.89577682 -1.02423369 -1.29608074
10 H 1.0000 0.38212146 0.09399547 -1.42648910
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0426013288
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.2491496888 -2.8322234887 5.0998503150
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4619.7
Time prior to 1st pass: 4619.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484396882 -7.34D+02 2.66D-05 6.89D-06 4642.1
1.98D-05 6.58D-06
d= 0,ls=0.0,diis 2 -578.0484450837 -5.40D-06 5.87D-06 2.38D-07 4664.5
5.68D-06 2.44D-07
d= 0,ls=0.0,diis 3 -578.0484454097 -3.26D-07 2.20D-06 2.21D-08 4686.9
2.06D-06 3.66D-08
Total DFT energy = -578.048445409743
One electron energy = -1102.553713602973
Coulomb energy = 415.126455062702
Exchange-Corr. energy = -46.663788198286
Nuclear repulsion energy = 156.042601328814
Numeric. integr. density = 40.999990574909
Total iterative time = 67.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026531D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061586D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453156 2 C s
39 0.072627 2 C s 43 -0.026856 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056958D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566434 4 C s 97 0.453599 4 C s
105 0.048950 4 C s 101 0.031563 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054775D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453582 1 C s
10 0.052847 1 C s 6 0.030880 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794707D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498409 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.520940D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935523 3 Cl py 67 0.770820 3 Cl pz
65 0.253453 3 Cl px 69 0.253627 3 Cl py
70 0.208975 3 Cl pz 68 0.068718 3 Cl px
72 0.034537 3 Cl py 73 0.028735 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513441D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.743901 3 Cl py 65 0.739905 3 Cl px
67 0.659075 3 Cl pz 69 -0.201567 3 Cl py
68 0.200487 3 Cl px 70 0.178584 3 Cl pz
71 0.026739 3 Cl px 72 -0.026638 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513056D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960934 3 Cl px 67 -0.711194 3 Cl pz
66 0.325667 3 Cl py 68 0.260371 3 Cl px
70 -0.192698 3 Cl pz 69 0.088243 3 Cl py
71 0.034631 3 Cl px 73 -0.025659 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.647271D-01
MO Center= 8.0D-02, 5.7D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422013 3 Cl s 35 0.312637 2 C s
62 -0.246625 3 Cl s 101 0.170463 4 C s
6 0.149963 1 C s 64 0.136313 3 Cl s
61 -0.128310 3 Cl s 31 -0.109307 2 C s
105 0.091881 4 C s 80 0.088280 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581168D-01
MO Center= 2.3D-03, 6.8D-02, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.502117 3 Cl s 62 -0.292696 3 Cl s
6 -0.214231 1 C s 101 -0.205250 4 C s
64 0.195806 3 Cl s 35 -0.165136 2 C s
61 -0.152577 3 Cl s 105 -0.100409 4 C s
109 -0.098409 4 C s 43 0.091764 2 C s
Vector 11 Occ=1.000000D+00 E=-7.968645D-01
MO Center= -5.2D-01, -8.3D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340471 4 C s 6 0.334803 1 C s
105 -0.166411 4 C s 10 0.129886 1 C s
2 -0.118782 1 C s 97 0.118469 4 C s
36 -0.098608 2 C px 1 -0.077569 1 C s
96 0.076532 4 C s 146 0.069755 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740415D-01
MO Center= -8.1D-02, -6.1D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336256 2 C s 101 -0.208074 4 C s
6 -0.158825 1 C s 63 -0.156273 3 Cl s
176 0.116572 10 H s 105 -0.112594 4 C s
175 0.111323 10 H s 31 -0.102404 2 C s
64 -0.096937 3 Cl s 103 0.097138 4 C py
Vector 13 Occ=1.000000D+00 E=-5.645987D-01
MO Center= 1.1D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.195408 2 C s 102 0.185337 4 C px
136 0.155827 6 H s 38 -0.147770 2 C pz
98 0.128645 4 C px 135 0.115353 6 H s
42 -0.108347 2 C pz 9 -0.099577 1 C pz
34 -0.096819 2 C pz 176 0.096148 10 H s
Vector 14 Occ=1.000000D+00 E=-5.232478D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178460 1 C py 37 0.154480 2 C py
166 -0.154810 9 H s 64 -0.149915 3 Cl s
76 -0.137841 3 Cl pz 75 -0.123815 3 Cl py
4 0.121973 1 C py 74 -0.115916 3 Cl px
165 -0.116168 9 H s 9 0.112690 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.117276D-01
MO Center= -2.5D-01, -9.3D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188708 4 C py 126 -0.165719 5 H s
36 0.141232 2 C px 156 0.135486 8 H s
99 0.127941 4 C py 125 -0.123035 5 H s
7 -0.122224 1 C px 75 -0.120128 3 Cl py
9 0.110625 1 C pz 38 0.109786 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568068D-01
MO Center= -3.3D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181456 2 C px 7 0.168745 1 C px
75 0.154367 3 Cl py 40 -0.141391 2 C px
102 0.126057 4 C px 9 0.123116 1 C pz
104 -0.121288 4 C pz 136 0.119296 6 H s
76 0.117678 3 Cl pz 32 -0.116668 2 C px
Vector 17 Occ=1.000000D+00 E=-4.468658D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170304 1 C py 156 -0.160734 8 H s
43 -0.158808 2 C s 76 0.154042 3 Cl pz
146 0.144033 7 H s 12 0.140214 1 C py
37 -0.136484 2 C py 9 -0.132685 1 C pz
103 0.121147 4 C py 155 -0.119434 8 H s
Vector 18 Occ=1.000000D+00 E=-4.364484D-01
MO Center= -5.5D-01, -2.5D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214920 3 Cl py 166 -0.147921 9 H s
66 -0.137813 3 Cl py 102 -0.134561 4 C px
8 0.133589 1 C py 9 0.134214 1 C pz
38 -0.118592 2 C pz 76 0.118131 3 Cl pz
42 -0.111476 2 C pz 78 0.111228 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.653627D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.314021 3 Cl px 76 0.309382 3 Cl pz
75 -0.282088 3 Cl py 77 0.212390 3 Cl px
78 -0.204926 3 Cl py 79 0.202258 3 Cl pz
65 -0.193173 3 Cl px 67 -0.190912 3 Cl pz
66 0.173419 3 Cl py 71 0.146696 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.582789D-01
MO Center= 3.6D-01, 7.9D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.418799 3 Cl px 76 -0.296209 3 Cl pz
77 0.289179 3 Cl px 65 -0.257453 3 Cl px
79 -0.208727 3 Cl pz 71 0.196315 3 Cl px
67 0.181425 3 Cl pz 75 0.143296 3 Cl py
73 -0.138173 3 Cl pz 176 -0.133163 10 H s
Vector 21 Occ=1.000000D+00 E=-2.860790D-01
MO Center= 4.9D-01, -1.1D+00, -3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.334809 4 C pz 104 0.304823 4 C pz
75 0.274601 3 Cl py 43 0.247209 2 C s
107 0.203633 4 C py 80 -0.199762 3 Cl s
100 0.199145 4 C pz 78 0.194550 3 Cl py
103 0.184330 4 C py 66 -0.162811 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.237859D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.063197 1 C s 109 3.060895 4 C s
43 -1.908827 2 C s 178 -1.620836 10 H s
168 -1.545305 9 H s 128 -1.198297 5 H s
138 -1.095138 6 H s 44 1.018653 2 C px
148 -0.857815 7 H s 46 -0.836584 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.328619D-02
MO Center= -4.6D-01, -1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.176757 2 C s 14 -4.343538 1 C s
178 -3.241491 10 H s 128 2.209863 5 H s
158 1.447878 8 H s 109 -1.317046 4 C s
138 -1.091039 6 H s 110 0.825022 4 C px
80 -0.782251 3 Cl s 168 0.770319 9 H s
Vector 24 Occ=0.000000D+00 E= 1.558553D-02
MO Center= 1.4D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.193384 1 C s 109 -2.982372 4 C s
138 2.962579 6 H s 148 -1.957541 7 H s
128 1.480138 5 H s 110 -1.014699 4 C px
178 -0.869393 10 H s 168 -0.802463 9 H s
158 -0.756950 8 H s 43 -0.713801 2 C s
Vector 25 Occ=0.000000D+00 E= 3.101808D-02
MO Center= -2.1D+00, -8.9D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.583521 9 H s 158 -2.393017 8 H s
43 2.301193 2 C s 148 -2.282266 7 H s
14 -1.310737 1 C s 16 1.203673 1 C py
17 1.144687 1 C pz 80 -0.830224 3 Cl s
15 -0.484055 1 C px 44 -0.485077 2 C px
Vector 26 Occ=0.000000D+00 E= 3.894336D-02
MO Center= -2.9D-02, -8.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.388392 2 C s 138 4.691499 6 H s
14 -4.521033 1 C s 128 -3.979278 5 H s
178 -3.831488 10 H s 109 -3.368655 4 C s
110 -2.191952 4 C px 148 2.064798 7 H s
112 1.608541 4 C pz 80 -1.550738 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.789594D-02
MO Center= -4.8D-01, 3.4D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.571794 2 C s 128 3.927948 5 H s
80 -3.681254 3 Cl s 138 -3.522730 6 H s
158 -3.306067 8 H s 46 2.907079 2 C pz
148 2.846704 7 H s 109 -2.802389 4 C s
110 2.632813 4 C px 14 1.855036 1 C s
Vector 28 Occ=0.000000D+00 E= 4.870965D-02
MO Center= -2.5D-01, 3.7D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.157079 2 C s 109 -7.165105 4 C s
148 3.432003 7 H s 158 -3.268381 8 H s
14 -3.112354 1 C s 80 3.028949 3 Cl s
45 -2.439866 2 C py 128 2.112127 5 H s
110 1.793818 4 C px 44 -1.326831 2 C px
Vector 29 Occ=0.000000D+00 E= 7.397066D-02
MO Center= 2.8D-01, -3.5D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.630357 2 C s 109 -9.843694 4 C s
14 -8.413670 1 C s 168 -3.858527 9 H s
178 3.845595 10 H s 46 3.304629 2 C pz
15 -3.245826 1 C px 45 -2.964550 2 C py
111 -2.601481 4 C py 44 -2.507824 2 C px
Vector 30 Occ=0.000000D+00 E= 8.688857D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.638549 4 C s 43 -5.098220 2 C s
45 4.717343 2 C py 111 2.765172 4 C py
158 -2.733250 8 H s 80 -2.466356 3 Cl s
16 -2.298356 1 C py 14 1.809032 1 C s
128 1.343714 5 H s 148 1.184965 7 H s
Vector 31 Occ=0.000000D+00 E= 8.990482D-02
MO Center= -6.0D-01, -5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.509438 2 C s 14 -11.792394 1 C s
109 -6.263686 4 C s 44 -5.089216 2 C px
15 -4.659098 1 C px 178 2.376767 10 H s
80 -2.196413 3 Cl s 110 2.039714 4 C px
148 -1.860621 7 H s 46 1.817147 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.052782D-01
MO Center= -1.5D-01, 1.8D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.520876 2 C s 109 -11.472987 4 C s
14 -5.874567 1 C s 45 -4.790481 2 C py
111 -3.906522 4 C py 168 3.229619 9 H s
15 -2.492363 1 C px 17 2.477126 1 C pz
138 -2.423032 6 H s 110 2.261440 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107691D-01
MO Center= 1.7D-01, -3.3D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.323708 2 C s 14 -3.818641 1 C s
128 -3.383872 5 H s 44 -2.585671 2 C px
158 2.572251 8 H s 111 -2.271424 4 C py
80 -2.087898 3 Cl s 45 1.970283 2 C py
109 1.293033 4 C s 46 1.244950 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.255314D-01
MO Center= -3.8D-01, -1.2D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.479045 4 C s 14 -12.945040 1 C s
43 -11.734054 2 C s 44 -8.770154 2 C px
46 -7.647214 2 C pz 45 6.832325 2 C py
80 5.367123 3 Cl s 111 5.284366 4 C py
15 -4.931793 1 C px 158 -4.874216 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289584D-01
MO Center= 7.2D-01, -3.4D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.064808 1 C s 44 9.134647 2 C px
109 -7.099217 4 C s 111 -3.984153 4 C py
112 3.335908 4 C pz 128 -3.282562 5 H s
15 2.986583 1 C px 43 2.613675 2 C s
178 -2.565502 10 H s 81 -2.005174 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.295609D-01
MO Center= -4.1D-01, -1.8D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.327357 1 C s 43 -11.804807 2 C s
44 5.374980 2 C px 80 4.273168 3 Cl s
15 3.612895 1 C px 46 -3.254776 2 C pz
111 -3.094524 4 C py 128 -2.965462 5 H s
45 -2.165074 2 C py 82 -1.652912 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.322445D-01
MO Center= 1.1D-01, -1.9D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.846100 2 C s 80 -10.464219 3 Cl s
14 -6.965811 1 C s 46 5.756573 2 C pz
45 4.353360 2 C py 109 -4.253602 4 C s
15 -3.627776 1 C px 83 3.264856 3 Cl pz
17 -2.638199 1 C pz 112 -2.144540 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.366841D-01
MO Center= -3.7D-01, -6.2D-02, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.764619 2 C px 109 -4.137504 4 C s
168 3.837515 9 H s 111 -3.595205 4 C py
128 -3.472934 5 H s 15 3.172864 1 C px
43 -2.090420 2 C s 105 2.033023 4 C s
110 -1.697099 4 C px 158 1.701026 8 H s
Vector 39 Occ=0.000000D+00 E= 1.488672D-01
MO Center= -2.9D-01, -6.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.173555 2 C s 14 -10.376856 1 C s
110 5.292546 4 C px 138 -4.997350 6 H s
178 -4.447922 10 H s 148 3.951500 7 H s
158 2.952429 8 H s 109 -2.772942 4 C s
128 2.750486 5 H s 16 -2.248934 1 C py
Vector 40 Occ=0.000000D+00 E= 1.511595D-01
MO Center= -2.4D-01, -5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.725503 1 C s 109 -6.410296 4 C s
148 5.139876 7 H s 138 -4.982727 6 H s
110 4.731568 4 C px 46 4.624738 2 C pz
16 -4.550396 1 C py 178 4.458326 10 H s
111 -4.101446 4 C py 15 3.296360 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621507D-01
MO Center= 5.4D-01, -9.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -15.664726 4 C s 14 14.243761 1 C s
44 7.766527 2 C px 46 -5.138896 2 C pz
178 -5.059297 10 H s 138 4.390705 6 H s
15 3.932778 1 C px 111 -3.233151 4 C py
105 3.082079 4 C s 112 3.094542 4 C pz
Vector 42 Occ=0.000000D+00 E= 1.690047D-01
MO Center= -4.9D-01, -1.0D+00, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.193325 2 C s 14 -23.984364 1 C s
138 8.267270 6 H s 128 -7.735970 5 H s
109 -7.042955 4 C s 110 -6.921280 4 C px
112 5.045097 4 C pz 15 -5.018884 1 C px
178 -4.863272 10 H s 46 -3.001291 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838020D-01
MO Center= -1.1D+00, -7.0D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.276857 4 C s 43 -14.120757 2 C s
168 6.214123 9 H s 148 -5.616051 7 H s
45 5.564354 2 C py 16 4.773471 1 C py
110 -4.732853 4 C px 80 -4.530447 3 Cl s
46 -3.529537 2 C pz 111 3.532166 4 C py
Vector 44 Occ=0.000000D+00 E= 1.845940D-01
MO Center= -8.1D-01, -8.3D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.818295 2 C s 109 -25.128403 4 C s
14 -19.034206 1 C s 80 -9.148321 3 Cl s
44 -7.453493 2 C px 110 7.291205 4 C px
46 6.770606 2 C pz 158 -6.260599 8 H s
128 4.985246 5 H s 45 -4.210185 2 C py
Vector 45 Occ=0.000000D+00 E= 2.163741D-01
MO Center= -8.7D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.519933 4 C s 43 -6.587886 2 C s
45 6.038332 2 C py 178 -4.156340 10 H s
46 -3.569467 2 C pz 111 3.247182 4 C py
147 -2.575737 7 H s 14 2.212633 1 C s
158 -2.182683 8 H s 177 -2.140689 10 H s
Vector 46 Occ=0.000000D+00 E= 2.300204D-01
MO Center= -8.1D-01, -8.6D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.162192 2 C s 14 -15.895564 1 C s
44 -7.937061 2 C px 80 -4.215599 3 Cl s
15 -3.991069 1 C px 109 -3.749215 4 C s
110 3.311571 4 C px 127 3.045685 5 H s
128 2.517034 5 H s 167 2.388553 9 H s
Vector 47 Occ=0.000000D+00 E= 2.387619D-01
MO Center= -6.1D-01, -1.2D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.504376 4 C s 43 -14.359834 2 C s
80 -12.959122 3 Cl s 45 8.761126 2 C py
14 6.023122 1 C s 110 -5.203935 4 C px
111 4.012606 4 C py 16 3.193333 1 C py
64 3.030099 3 Cl s 168 2.942875 9 H s
Vector 48 Occ=0.000000D+00 E= 2.493706D-01
MO Center= 1.5D-01, -3.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.206398 2 C s 80 -18.355142 3 Cl s
14 -9.236812 1 C s 46 7.745651 2 C pz
82 4.088727 3 Cl py 110 3.830720 4 C px
137 -3.727694 6 H s 138 -3.669800 6 H s
83 3.208673 3 Cl pz 10 -2.891772 1 C s
Vector 49 Occ=0.000000D+00 E= 2.834806D-01
MO Center= 2.8D-01, -8.0D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.038440 2 C s 109 -10.177502 4 C s
14 -8.000969 1 C s 44 5.131477 2 C px
110 -4.813947 4 C px 177 -4.112977 10 H s
112 4.039661 4 C pz 111 -3.763187 4 C py
138 3.650867 6 H s 128 -3.622420 5 H s
Vector 50 Occ=0.000000D+00 E= 2.992838D-01
MO Center= -7.5D-01, -2.2D-01, -4.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.426182 1 C s 43 -22.092776 2 C s
10 9.296107 1 C s 39 -8.788074 2 C s
109 8.184401 4 C s 178 5.054363 10 H s
147 -3.957047 7 H s 105 3.793706 4 C s
148 -3.795741 7 H s 157 -3.779601 8 H s
Vector 51 Occ=0.000000D+00 E= 3.042635D-01
MO Center= -6.1D-02, -7.6D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.934158 1 C s 109 -8.807507 4 C s
110 6.709202 4 C px 46 4.665059 2 C pz
138 -4.598179 6 H s 15 4.420046 1 C px
45 -3.794659 2 C py 127 3.091848 5 H s
137 -3.104871 6 H s 40 -3.037114 2 C px
Vector 52 Occ=0.000000D+00 E= 3.387833D-01
MO Center= -7.1D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.685287 2 C s 109 -24.241969 4 C s
80 -18.634145 3 Cl s 46 7.895238 2 C pz
157 -5.846378 8 H s 14 5.731855 1 C s
177 -5.462437 10 H s 111 -5.142168 4 C py
110 4.364235 4 C px 167 -3.899280 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154260D-01
MO Center= -5.3D-01, -5.1D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.515239 4 C s 10 -5.315815 1 C s
14 -3.286411 1 C s 101 -2.620680 4 C s
167 2.468706 9 H s 44 -2.079684 2 C px
6 1.892109 1 C s 16 1.679555 1 C py
168 1.650785 9 H s 107 1.525732 4 C py
Vector 54 Occ=0.000000D+00 E= 4.216036D-01
MO Center= 1.1D-01, 3.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.917924 2 C s 14 -6.398266 1 C s
109 -6.422541 4 C s 10 -5.247596 1 C s
105 -4.886334 4 C s 80 -4.655565 3 Cl s
39 -2.695433 2 C s 46 2.559092 2 C pz
45 -2.328808 2 C py 44 -2.158438 2 C px
Vector 55 Occ=0.000000D+00 E= 4.412524D-01
MO Center= -4.7D-01, 2.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.979253 2 C s 109 -6.697146 4 C s
46 5.059800 2 C pz 10 -4.307251 1 C s
105 -3.888793 4 C s 178 3.729123 10 H s
39 3.513180 2 C s 110 3.289981 4 C px
44 -3.273514 2 C px 45 -2.921244 2 C py
Vector 56 Occ=0.000000D+00 E= 4.478852D-01
MO Center= -3.4D-01, -8.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.612945 2 C s 10 4.967461 1 C s
128 4.377607 5 H s 80 -4.220141 3 Cl s
110 4.039275 4 C px 138 -3.670757 6 H s
147 -3.048029 7 H s 112 -2.846880 4 C pz
137 -2.289963 6 H s 127 2.223617 5 H s
Vector 57 Occ=0.000000D+00 E= 4.544801D-01
MO Center= 3.4D-01, -3.3D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.151860 4 C s 43 -8.914955 2 C s
105 -4.619455 4 C s 39 4.022296 2 C s
64 -3.159752 3 Cl s 45 3.032934 2 C py
14 2.562242 1 C s 111 2.068213 4 C py
148 -2.066345 7 H s 80 -1.987784 3 Cl s
Vector 58 Occ=0.000000D+00 E= 4.776450D-01
MO Center= -1.3D-01, -2.8D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.187026 4 C s 39 -5.906744 2 C s
10 5.564025 1 C s 43 -3.798478 2 C s
14 -2.895624 1 C s 64 2.811056 3 Cl s
109 -2.405701 4 C s 17 -2.191017 1 C pz
46 2.115284 2 C pz 101 -1.926456 4 C s
Vector 59 Occ=0.000000D+00 E= 4.919799D-01
MO Center= 3.9D-02, 1.3D-01, -8.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.006877 4 C s 10 6.507880 1 C s
43 -3.915593 2 C s 14 -3.047400 1 C s
80 2.953963 3 Cl s 39 -2.799231 2 C s
44 -1.942273 2 C px 6 -1.860171 1 C s
137 -1.750622 6 H s 16 -1.644830 1 C py
Vector 60 Occ=0.000000D+00 E= 4.961984D-01
MO Center= 2.7D-01, 8.2D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.879748 2 C s 10 -3.488052 1 C s
14 3.461951 1 C s 44 2.361607 2 C px
43 -1.940161 2 C s 77 -1.852253 3 Cl px
15 1.698681 1 C px 138 -1.520270 6 H s
158 1.226008 8 H s 105 -1.116025 4 C s
Vector 61 Occ=0.000000D+00 E= 5.071486D-01
MO Center= -2.3D-01, 9.5D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.330850 2 C s 14 -10.743694 1 C s
39 -8.583299 2 C s 10 8.237671 1 C s
109 -7.490821 4 C s 46 7.342788 2 C pz
80 -5.613408 3 Cl s 44 -4.401295 2 C px
178 4.036680 10 H s 45 -2.610708 2 C py
Vector 62 Occ=0.000000D+00 E= 5.203706D-01
MO Center= 8.0D-03, -3.2D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.473090 2 C s 14 -12.059190 1 C s
80 -5.892840 3 Cl s 105 -4.206279 4 C s
44 -2.661210 2 C px 15 -2.485843 1 C px
177 -2.129286 10 H s 109 2.010487 4 C s
178 -1.919381 10 H s 40 1.807438 2 C px
Vector 63 Occ=0.000000D+00 E= 5.279269D-01
MO Center= 2.8D-01, -4.6D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.390697 2 C s 43 -7.917998 2 C s
109 6.105548 4 C s 14 -4.407364 1 C s
105 -3.725123 4 C s 45 2.803107 2 C py
44 -2.712734 2 C px 111 2.687544 4 C py
46 -2.501757 2 C pz 35 -2.488587 2 C s
Vector 64 Occ=0.000000D+00 E= 5.470314D-01
MO Center= 5.5D-03, -8.9D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.052618 4 C s 109 -4.048841 4 C s
138 2.891554 6 H s 43 2.586563 2 C s
110 -1.945775 4 C px 46 -1.900709 2 C pz
101 -1.876120 4 C s 168 1.818747 9 H s
16 1.705848 1 C py 14 -1.696889 1 C s
Vector 65 Occ=0.000000D+00 E= 5.541979D-01
MO Center= -2.6D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.256267 2 C s 10 -7.478522 1 C s
14 3.329050 1 C s 177 -3.318232 10 H s
35 -3.070338 2 C s 43 2.690862 2 C s
80 -2.239337 3 Cl s 6 2.163140 1 C s
158 -2.109883 8 H s 53 -1.866610 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.686960D-01
MO Center= -2.7D-01, -7.3D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.683144 4 C s 80 -6.158131 3 Cl s
14 6.003288 1 C s 10 5.273536 1 C s
64 3.069387 3 Cl s 127 -3.077203 5 H s
167 -2.379232 9 H s 137 -2.225406 6 H s
46 2.133089 2 C pz 15 1.951124 1 C px
Vector 67 Occ=0.000000D+00 E= 5.758350D-01
MO Center= -6.8D-01, -8.4D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.339987 2 C s 39 -7.367339 2 C s
14 -6.327531 1 C s 80 -3.715216 3 Cl s
105 3.332928 4 C s 109 -3.347896 4 C s
167 2.695628 9 H s 110 2.393034 4 C px
10 -2.269396 1 C s 46 1.909211 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.846256D-01
MO Center= -2.8D-01, -7.5D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.145382 1 C s 43 3.719489 2 C s
105 -3.440903 4 C s 128 -2.261626 5 H s
147 -2.264639 7 H s 137 2.236740 6 H s
168 2.140102 9 H s 6 -2.123746 1 C s
112 1.817238 4 C pz 44 1.772464 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952493D-01
MO Center= -7.9D-01, -1.7D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.060508 2 C s 14 -6.066002 1 C s
105 -3.898239 4 C s 10 -3.148755 1 C s
147 3.059539 7 H s 148 -2.606200 7 H s
12 -2.574594 1 C py 15 -2.129596 1 C px
44 -2.118017 2 C px 40 1.910496 2 C px
Vector 70 Occ=0.000000D+00 E= 6.113016D-01
MO Center= -7.9D-01, -4.6D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.018306 2 C s 14 6.066228 1 C s
80 -6.091174 3 Cl s 44 3.876588 2 C px
11 -2.808221 1 C px 157 -2.787873 8 H s
15 2.680202 1 C px 158 2.590783 8 H s
13 2.573598 1 C pz 35 -2.430806 2 C s
Vector 71 Occ=0.000000D+00 E= 6.154445D-01
MO Center= -6.5D-01, -3.1D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.683801 2 C s 105 -4.620546 4 C s
157 -2.243117 8 H s 109 -1.970119 4 C s
41 -1.677715 2 C py 127 1.678002 5 H s
11 -1.646531 1 C px 12 -1.636684 1 C py
147 1.390854 7 H s 110 1.276855 4 C px
Vector 72 Occ=0.000000D+00 E= 6.185694D-01
MO Center= -3.5D-01, -3.3D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.624460 2 C s 109 -9.459054 4 C s
39 3.941210 2 C s 64 -3.890957 3 Cl s
10 -3.345083 1 C s 110 2.904331 4 C px
14 -2.747606 1 C s 167 -2.591670 9 H s
46 2.210728 2 C pz 11 -1.960043 1 C px
Vector 73 Occ=0.000000D+00 E= 6.358518D-01
MO Center= 5.6D-02, -5.2D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.902090 2 C s 14 -15.823621 1 C s
39 12.472695 2 C s 109 -10.196732 4 C s
10 -7.003639 1 C s 177 -5.952074 10 H s
64 -5.170477 3 Cl s 105 -4.188145 4 C s
15 -2.772292 1 C px 178 -2.655221 10 H s
Vector 74 Occ=0.000000D+00 E= 6.623934D-01
MO Center= 2.8D-01, -9.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.994338 2 C s 109 -9.622427 4 C s
10 6.174977 1 C s 110 4.992704 4 C px
46 4.734440 2 C pz 137 -4.023625 6 H s
80 -3.911875 3 Cl s 64 -3.635161 3 Cl s
44 -3.581457 2 C px 106 3.489768 4 C px
Vector 75 Occ=0.000000D+00 E= 6.705464D-01
MO Center= -4.5D-01, -4.5D-01, -1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.762080 4 C s 14 -8.293922 1 C s
43 -8.204536 2 C s 10 -7.849891 1 C s
64 7.157825 3 Cl s 157 4.011124 8 H s
167 3.213820 9 H s 45 2.967969 2 C py
177 2.862694 10 H s 147 2.551116 7 H s
Vector 76 Occ=0.000000D+00 E= 6.961253D-01
MO Center= 3.8D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.381705 4 C s 80 9.538995 3 Cl s
39 -9.274356 2 C s 109 -8.711705 4 C s
10 -5.024075 1 C s 45 -4.737070 2 C py
107 4.629696 4 C py 41 4.454831 2 C py
43 -4.192936 2 C s 40 -3.029879 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331042D-01
MO Center= -2.8D-01, -2.1D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.786131 2 C s 109 -12.426444 4 C s
80 -10.143263 3 Cl s 39 -9.517258 2 C s
14 5.151108 1 C s 105 5.084257 4 C s
46 4.570336 2 C pz 64 4.146198 3 Cl s
35 3.487002 2 C s 157 -3.367601 8 H s
Vector 78 Occ=0.000000D+00 E= 7.401991D-01
MO Center= -5.4D-01, -5.4D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.250827 2 C s 39 -15.872124 2 C s
14 -11.475683 1 C s 10 10.899296 1 C s
109 -8.022006 4 C s 40 4.464721 2 C px
35 4.231334 2 C s 11 3.275441 1 C px
105 3.135107 4 C s 44 -2.596606 2 C px
Vector 79 Occ=0.000000D+00 E= 7.936871D-01
MO Center= -1.4D-01, -3.3D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.690388 2 C s 39 10.558465 2 C s
14 8.310529 1 C s 10 -4.738000 1 C s
105 -3.805129 4 C s 35 -2.953896 2 C s
80 2.362456 3 Cl s 11 -1.991534 1 C px
110 1.831638 4 C px 15 1.807285 1 C px
Vector 80 Occ=0.000000D+00 E= 8.121395D-01
MO Center= -3.4D-01, -6.6D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.085137 2 C s 14 3.950289 1 C s
43 -3.043926 2 C s 109 2.507765 4 C s
105 -2.372277 4 C s 106 -2.343129 4 C px
12 1.998504 1 C py 10 -1.888832 1 C s
136 1.878257 6 H s 147 -1.640350 7 H s
Vector 81 Occ=0.000000D+00 E= 8.535047D-01
MO Center= -3.9D-01, -3.5D-01, -6.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.553264 1 C s 14 -4.516765 1 C s
39 -4.355682 2 C s 43 3.613755 2 C s
105 -3.060546 4 C s 64 2.300406 3 Cl s
6 -1.724538 1 C s 11 1.415847 1 C px
109 1.309072 4 C s 110 -1.301892 4 C px
Vector 82 Occ=0.000000D+00 E= 8.700179D-01
MO Center= 1.5D-01, 2.5D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.535653 2 C s 64 7.531246 3 Cl s
39 -5.933520 2 C s 80 -4.777235 3 Cl s
63 -2.812513 3 Cl s 105 -2.302899 4 C s
10 1.840308 1 C s 90 -1.750531 3 Cl dxx
35 1.522640 2 C s 93 -1.507253 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.107221D-01
MO Center= -4.5D-01, -7.1D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.438318 2 C s 40 -1.594166 2 C px
106 1.570377 4 C px 80 -1.502009 3 Cl s
136 -1.455905 6 H s 44 1.414011 2 C px
109 -1.312137 4 C s 41 1.195853 2 C py
110 -1.119094 4 C px 128 -1.066026 5 H s
Vector 84 Occ=0.000000D+00 E= 9.588861D-01
MO Center= -2.7D-01, -1.1D+00, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.571173 2 C s 106 2.481633 4 C px
10 -1.944128 1 C s 40 -1.757494 2 C px
136 -1.316963 6 H s 44 1.019011 2 C px
42 0.999663 2 C pz 14 0.988506 1 C s
110 -0.963452 4 C px 109 -0.938894 4 C s
Vector 85 Occ=0.000000D+00 E= 9.738066D-01
MO Center= 2.6D-01, -1.1D+00, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.107038 2 C s 109 -6.302940 4 C s
10 -5.045251 1 C s 105 3.868259 4 C s
64 3.592614 3 Cl s 39 -3.069228 2 C s
42 -2.572090 2 C pz 80 -2.465220 3 Cl s
40 -1.679019 2 C px 6 1.604858 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010452D+00
MO Center= -5.0D-01, -4.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.500763 2 C pz 39 4.097572 2 C s
40 -3.177700 2 C px 41 -3.140406 2 C py
105 -3.063558 4 C s 176 2.626228 10 H s
43 -2.472538 2 C s 106 2.224512 4 C px
177 2.151658 10 H s 13 -1.813987 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.043224D+00
MO Center= -4.1D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450907 2 C s 43 -3.935078 2 C s
10 -3.274782 1 C s 105 -3.126577 4 C s
64 2.759966 3 Cl s 14 2.475970 1 C s
46 -2.282101 2 C pz 41 -1.955091 2 C py
110 -1.727271 4 C px 109 1.716249 4 C s
Vector 88 Occ=0.000000D+00 E= 1.058349D+00
MO Center= 4.7D-02, -6.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.949830 3 Cl s 39 5.489404 2 C s
14 2.804599 1 C s 35 -2.051543 2 C s
63 1.976980 3 Cl s 58 -1.501152 2 C dzz
177 -1.496221 10 H s 41 1.437358 2 C py
78 1.278152 3 Cl py 109 1.212246 4 C s
Vector 89 Occ=0.000000D+00 E= 1.087095D+00
MO Center= -6.7D-01, -5.0D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.619087 2 C s 105 -5.414163 4 C s
39 4.861696 2 C s 109 -2.051494 4 C s
12 -1.955013 1 C py 64 -1.795886 3 Cl s
101 1.646819 4 C s 107 -1.609907 4 C py
80 -1.596397 3 Cl s 14 -1.309439 1 C s
Vector 90 Occ=0.000000D+00 E= 1.107466D+00
MO Center= -2.8D-01, -1.0D+00, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.443864 1 C s 109 -2.236635 4 C s
43 -2.129299 2 C s 64 2.087140 3 Cl s
41 2.071742 2 C py 105 1.996562 4 C s
40 -1.793156 2 C px 12 -1.745372 1 C py
39 -1.679482 2 C s 146 1.417569 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159581D+00
MO Center= -9.8D-01, -3.7D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.048650 1 C pz 42 -3.977297 2 C pz
10 3.315695 1 C s 39 -2.458605 2 C s
43 -2.151756 2 C s 14 1.835372 1 C s
166 1.782602 9 H s 64 1.689104 3 Cl s
41 -1.638205 2 C py 6 -1.556459 1 C s
Vector 92 Occ=0.000000D+00 E= 1.185942D+00
MO Center= -9.4D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.407958 2 C s 39 7.008344 2 C s
14 -4.990221 1 C s 10 -4.345605 1 C s
64 -3.818904 3 Cl s 105 -3.318459 4 C s
109 -2.764912 4 C s 44 -2.437996 2 C px
27 2.131439 1 C dyy 6 2.051012 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200188D+00
MO Center= -4.6D-01, -7.8D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.299894 2 C s 109 -4.598954 4 C s
41 4.375916 2 C py 101 2.948640 4 C s
46 2.808950 2 C pz 105 -2.730796 4 C s
10 -2.649743 1 C s 64 -2.597294 3 Cl s
45 -2.559196 2 C py 119 2.555441 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.215292D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.820442 2 C s 14 2.827861 1 C s
10 -2.716254 1 C s 64 -2.566965 3 Cl s
42 2.521326 2 C pz 43 -1.867670 2 C s
35 -1.858182 2 C s 41 -1.475832 2 C py
121 1.401452 4 C dxz 6 1.346161 1 C s
Vector 95 Occ=0.000000D+00 E= 1.236817D+00
MO Center= -4.8D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.856874 4 C s 43 -4.665658 2 C s
101 -3.801911 4 C s 10 -2.738625 1 C s
46 -2.738464 2 C pz 119 -2.694869 4 C dxx
124 -2.584057 4 C dzz 109 1.953012 4 C s
80 1.724438 3 Cl s 122 -1.683548 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.270741D+00
MO Center= -3.5D-01, -8.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.433585 2 C s 105 -10.393365 4 C s
39 9.517306 2 C s 14 -4.920085 1 C s
107 -4.095795 4 C py 10 -3.701947 1 C s
80 -2.678059 3 Cl s 101 2.638385 4 C s
106 2.325226 4 C px 124 2.291850 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282043D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.708042 1 C s 105 -4.455423 4 C s
11 3.534029 1 C px 6 -3.336466 1 C s
29 -3.071725 1 C dzz 109 2.973615 4 C s
40 2.487587 2 C px 27 -2.353398 1 C dyy
157 -1.841304 8 H s 35 -1.646186 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316847D+00
MO Center= -1.5D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.359540 2 C px 43 -3.829981 2 C s
10 3.699007 1 C s 109 2.955184 4 C s
11 2.389087 1 C px 105 -2.254536 4 C s
107 -2.102910 4 C py 24 1.873922 1 C dxx
127 -1.783036 5 H s 110 -1.650689 4 C px
Vector 99 Occ=0.000000D+00 E= 1.336428D+00
MO Center= -8.7D-01, -5.0D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.796096 4 C s 43 -3.228927 2 C s
41 3.111681 2 C py 64 -2.880951 3 Cl s
14 2.802201 1 C s 80 2.639384 3 Cl s
107 2.487027 4 C py 10 -2.414450 1 C s
44 2.260733 2 C px 40 -2.126775 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342365D+00
MO Center= -6.2D-01, -5.7D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.811091 2 C s 39 7.242241 2 C s
109 6.296866 4 C s 105 -4.537478 4 C s
14 2.927071 1 C s 58 -2.653804 2 C dzz
35 -2.636201 2 C s 10 2.530093 1 C s
41 -2.334320 2 C py 45 1.981822 2 C py
Vector 101 Occ=0.000000D+00 E= 1.383882D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.615890 1 C s 39 -2.628621 2 C s
40 -2.640030 2 C px 119 2.307130 4 C dxx
136 -2.163061 6 H s 101 1.987559 4 C s
43 -1.931529 2 C s 11 1.773923 1 C px
10 -1.696435 1 C s 122 1.570909 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403663D+00
MO Center= -3.3D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.325211 1 C s 6 3.079359 1 C s
39 -3.082927 2 C s 24 2.706632 1 C dxx
43 2.389135 2 C s 40 2.359665 2 C px
27 2.026717 1 C dyy 146 -1.954662 7 H s
29 1.700361 1 C dzz 57 1.643577 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431849D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.986671 2 C s 39 -2.956215 2 C s
146 -2.928531 7 H s 10 -2.764269 1 C s
101 2.598690 4 C s 119 2.448062 4 C dxx
14 -2.312354 1 C s 27 2.311724 1 C dyy
80 -2.321508 3 Cl s 41 2.233587 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452125D+00
MO Center= -1.3D-01, -1.1D+00, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.213386 2 C s 39 -6.162434 2 C s
109 -3.441761 4 C s 40 3.372434 2 C px
14 -3.209906 1 C s 6 2.847987 1 C s
56 2.731079 2 C dyy 29 2.657137 1 C dzz
24 2.621562 1 C dxx 35 2.548095 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478504D+00
MO Center= -4.7D-01, -1.7D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.416834 2 C s 109 -6.804970 4 C s
39 6.370298 2 C s 177 -3.721777 10 H s
14 -3.546227 1 C s 80 -2.986811 3 Cl s
10 -2.192033 1 C s 28 -1.923355 1 C dyz
40 -1.589481 2 C px 26 1.444859 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484988D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.581753 2 C s 43 -5.409672 2 C s
10 -3.924918 1 C s 109 3.446768 4 C s
137 -2.886080 6 H s 106 2.279090 4 C px
35 -2.087927 2 C s 126 1.938653 5 H s
56 -1.902661 2 C dyy 120 -1.852531 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499133D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.608474 4 C s 109 -5.189831 4 C s
43 3.880770 2 C s 39 -3.246846 2 C s
156 3.240535 8 H s 166 -3.048895 9 H s
28 2.672030 1 C dyz 35 2.681994 2 C s
13 -2.637201 1 C pz 101 -2.583484 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509374D+00
MO Center= -4.1D-01, -7.3D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.788082 1 C s 43 -6.511486 2 C s
6 -4.115892 1 C s 29 -3.965643 1 C dzz
109 3.843224 4 C s 14 -3.188991 1 C s
166 2.871485 9 H s 24 -2.685189 1 C dxx
27 -2.685591 1 C dyy 80 2.241115 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528802D+00
MO Center= -4.1D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.248274 2 C s 10 9.089570 1 C s
39 -7.186490 2 C s 6 -4.551779 1 C s
14 -3.564541 1 C s 35 3.520602 2 C s
29 -3.497168 1 C dzz 105 3.405048 4 C s
58 3.026484 2 C dzz 80 -2.950159 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578380D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.695333 4 C s 109 -4.938816 4 C s
14 2.926298 1 C s 26 -2.692219 1 C dxz
43 2.601491 2 C s 57 2.535038 2 C dyz
124 -2.477691 4 C dzz 122 -2.331163 4 C dyy
166 2.330600 9 H s 28 -2.144863 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.595852D+00
MO Center= -6.8D-01, -4.8D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.391030 2 C s 10 -9.973019 1 C s
43 -9.436417 2 C s 109 6.367560 4 C s
35 -4.567394 2 C s 58 -4.109746 2 C dzz
56 -3.972884 2 C dyy 53 -3.783701 2 C dxx
105 -3.753324 4 C s 157 2.678036 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619872D+00
MO Center= -6.9D-01, -3.5D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.489708 2 C s 105 -6.025295 4 C s
10 5.114190 1 C s 176 -3.638094 10 H s
55 -3.359640 2 C dxz 14 -3.328082 1 C s
26 -2.945253 1 C dxz 177 -2.791911 10 H s
80 -2.422631 3 Cl s 39 2.309877 2 C s
Vector 113 Occ=0.000000D+00 E= 1.633439D+00
MO Center= -1.2D+00, -2.9D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.790334 2 C s 14 9.844193 1 C s
43 -7.407849 2 C s 105 -5.559360 4 C s
35 -5.524519 2 C s 58 -4.565885 2 C dzz
176 3.842353 10 H s 6 3.700406 1 C s
56 -3.463902 2 C dyy 11 -3.122250 1 C px
Vector 114 Occ=0.000000D+00 E= 1.728128D+00
MO Center= -2.6D-01, -7.6D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.804831 3 Cl s 136 -5.348611 6 H s
109 4.545527 4 C s 119 4.558699 4 C dxx
10 4.343195 1 C s 101 3.332529 4 C s
6 -3.176364 1 C s 27 -3.182857 1 C dyy
43 -3.146603 2 C s 176 3.007352 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762245D+00
MO Center= -1.8D-01, -4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.933919 2 C s 14 4.844787 1 C s
80 -4.685937 3 Cl s 126 -4.338515 5 H s
6 3.713714 1 C s 54 3.547752 2 C dxy
64 3.534750 3 Cl s 123 -3.181350 4 C dyz
101 3.002205 4 C s 53 -2.833936 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830179D+00
MO Center= 2.8D-01, 3.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.535782 3 Cl s 39 -5.909863 2 C s
80 -5.270289 3 Cl s 90 -4.400963 3 Cl dxx
93 -4.398258 3 Cl dyy 95 -4.410402 3 Cl dzz
35 3.097322 2 C s 53 2.917785 2 C dxx
101 -2.480590 4 C s 136 2.472916 6 H s
Vector 117 Occ=0.000000D+00 E= 2.352931D+00
MO Center= 3.7D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.080746 4 C s 74 -1.571027 3 Cl px
14 -1.550682 1 C s 71 1.412549 3 Cl px
43 -1.375711 2 C s 75 1.293006 3 Cl py
72 -1.159023 3 Cl py 77 0.927190 3 Cl px
78 -0.823688 3 Cl py 146 -0.706316 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370307D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.518248 2 C s 39 -2.707182 2 C s
76 1.563575 3 Cl pz 73 -1.406926 3 Cl pz
74 -1.254483 3 Cl px 80 -1.254342 3 Cl s
14 -1.170088 1 C s 109 -1.156186 4 C s
71 1.111401 3 Cl px 10 1.088664 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454128D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.387921 2 C s 39 2.985925 2 C s
14 -2.285805 1 C s 10 -1.864004 1 C s
105 -1.872420 4 C s 109 -1.412710 4 C s
85 1.156946 3 Cl dxy 6 0.850661 1 C s
176 -0.761342 10 H s 46 0.735348 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474895D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.177953 2 C s 105 -1.963643 4 C s
109 -1.763087 4 C s 10 1.643847 1 C s
14 1.181059 1 C s 80 -1.030964 3 Cl s
107 -0.914354 4 C py 46 0.861966 2 C pz
40 0.816034 2 C px 86 -0.796275 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484776D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.020109 3 Cl s 75 1.489741 3 Cl py
109 -1.399871 4 C s 42 1.285994 2 C pz
39 1.267032 2 C s 76 1.246144 3 Cl pz
72 -1.113282 3 Cl py 45 -1.103971 2 C py
73 -0.915032 3 Cl pz 46 -0.821977 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534680D+00
MO Center= 1.1D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.714895 2 C s 40 -1.523936 2 C px
10 -1.441326 1 C s 86 1.125479 3 Cl dxz
101 1.108560 4 C s 126 -1.049211 5 H s
156 1.048504 8 H s 136 -1.037554 6 H s
43 0.976198 2 C s 92 -0.911413 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581160D+00
MO Center= 3.7D-01, 6.5D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.916140 2 C s 39 2.890520 2 C s
14 2.788558 1 C s 109 1.726913 4 C s
41 -1.193286 2 C py 46 1.169952 2 C pz
80 -0.971283 3 Cl s 105 -0.941850 4 C s
177 0.920675 10 H s 126 0.872923 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646322D+00
MO Center= -1.0D+00, -2.1D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.907920 2 C s 176 2.729010 10 H s
39 -2.667256 2 C s 146 -2.633519 7 H s
109 -2.425826 4 C s 156 2.216438 8 H s
13 -1.930088 1 C pz 42 1.709677 2 C pz
166 -1.399710 9 H s 14 -1.339382 1 C s
Vector 125 Occ=0.000000D+00 E= 2.731713D+00
MO Center= 1.4D-01, 7.5D-02, 8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.956532 3 Cl s 43 -3.516808 2 C s
39 -2.869894 2 C s 136 -2.087479 6 H s
14 2.018610 1 C s 166 1.565945 9 H s
94 1.344718 3 Cl dyz 42 -1.312434 2 C pz
90 -1.211699 3 Cl dxx 88 -1.087417 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746871D+00
MO Center= -1.2D-01, -4.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.970633 3 Cl s 109 4.318936 4 C s
43 -2.983589 2 C s 166 -2.621692 9 H s
136 2.571458 6 H s 39 -2.041243 2 C s
41 -1.564814 2 C py 63 -1.523764 3 Cl s
45 1.455445 2 C py 90 -1.381564 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.773839D+00
MO Center= 1.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.685307 5 H s 109 1.749883 4 C s
14 1.612144 1 C s 128 -1.447904 5 H s
108 -1.369383 4 C pz 125 -1.229562 5 H s
101 -1.218849 4 C s 43 -1.209583 2 C s
166 1.127168 9 H s 44 1.073295 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843325D+00
MO Center= -2.4D-01, -6.8D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.284857 7 H s 10 2.255700 1 C s
136 1.977822 6 H s 14 -1.921825 1 C s
101 -1.324422 4 C s 12 1.263062 1 C py
43 1.229187 2 C s 39 -1.190059 2 C s
176 -0.968049 10 H s 119 -0.905783 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.865781D+00
MO Center= 3.0D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.530981 2 C s 136 2.421786 6 H s
176 2.269567 10 H s 126 -1.994777 5 H s
106 -1.872607 4 C px 146 -1.761776 7 H s
110 1.523463 4 C px 12 1.482277 1 C py
166 1.430527 9 H s 138 -1.227375 6 H s
Vector 130 Occ=0.000000D+00 E= 2.928366D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.543901 10 H s 42 2.067309 2 C pz
156 -1.712483 8 H s 136 -1.625755 6 H s
41 -1.617359 2 C py 35 -1.480337 2 C s
178 -1.466783 10 H s 46 -1.405698 2 C pz
106 1.374738 4 C px 184 1.302880 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.971925D+00
MO Center= -6.4D-01, -7.8D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.673827 1 C s 43 -5.447523 2 C s
166 3.066895 9 H s 156 2.768447 8 H s
136 2.208734 6 H s 10 -2.179918 1 C s
101 -2.041555 4 C s 6 -1.856622 1 C s
109 1.739034 4 C s 126 1.704124 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036363D+00
MO Center= -4.2D-01, -7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.559959 8 H s 10 2.401691 1 C s
126 2.059916 5 H s 105 -1.463511 4 C s
106 1.116166 4 C px 166 -1.117302 9 H s
123 0.986989 4 C dyz 36 0.884901 2 C px
43 0.871355 2 C s 164 0.851695 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138753D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.500103 7 H s 136 1.897197 6 H s
105 -1.715083 4 C s 109 1.448104 4 C s
43 -1.427700 2 C s 12 -1.280210 1 C py
10 -1.048212 1 C s 126 0.803844 5 H s
120 0.791155 4 C dxy 64 0.727353 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.201649D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.236018 2 C s 166 -2.098347 9 H s
176 1.557709 10 H s 42 1.289614 2 C pz
28 1.228357 1 C dyz 13 -1.148479 1 C pz
156 1.071987 8 H s 40 -0.990349 2 C px
80 -0.943308 3 Cl s 26 0.854135 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238432D+00
MO Center= -9.5D-01, -5.1D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.410797 2 C s 109 -1.870565 4 C s
39 -1.723132 2 C s 156 1.712317 8 H s
14 -1.523265 1 C s 146 -1.323347 7 H s
26 1.107677 1 C dxz 176 -0.910525 10 H s
40 0.890236 2 C px 20 -0.811362 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272199D+00
MO Center= 1.4D-01, -1.3D+00, -1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.035397 5 H s 105 1.893293 4 C s
10 1.634108 1 C s 43 -1.618129 2 C s
166 -1.355965 9 H s 121 -1.265134 4 C dxz
115 1.029569 4 C dxz 156 -1.025489 8 H s
146 -0.985592 7 H s 123 -0.914161 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.289115D+00
MO Center= 2.2D-01, -1.3D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.283556 1 C s 120 -1.685832 4 C dxy
39 -1.628204 2 C s 109 1.633218 4 C s
40 1.566374 2 C px 166 -1.032449 9 H s
114 1.021983 4 C dxy 123 0.966229 4 C dyz
127 -0.875398 5 H s 53 0.839929 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.348118D+00
MO Center= 2.2D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.234652 2 C s 109 -1.829509 4 C s
42 -1.634035 2 C pz 35 1.618708 2 C s
39 -1.593058 2 C s 64 1.470763 3 Cl s
80 -1.461412 3 Cl s 156 1.450621 8 H s
41 -1.431872 2 C py 123 1.276756 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399215D+00
MO Center= -8.6D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.996627 4 C s 10 -3.137127 1 C s
41 1.408520 2 C py 6 1.270925 1 C s
137 1.276884 6 H s 109 -1.254660 4 C s
120 -1.202129 4 C dxy 39 -1.164488 2 C s
29 1.139403 1 C dzz 106 -1.094596 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419696D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.333607 1 C s 39 -3.135091 2 C s
43 -3.047592 2 C s 11 2.483688 1 C px
126 -2.166768 5 H s 40 2.093970 2 C px
109 2.051728 4 C s 6 -1.741468 1 C s
101 1.609102 4 C s 146 1.557682 7 H s
Vector 141 Occ=0.000000D+00 E= 3.447529D+00
MO Center= -3.1D-03, -6.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.844955 2 C s 6 -1.653638 1 C s
156 1.632065 8 H s 35 1.547933 2 C s
146 1.438912 7 H s 109 -1.375665 4 C s
53 1.325985 2 C dxx 57 -1.212905 2 C dyz
27 -1.199886 1 C dyy 39 -1.131365 2 C s
Vector 142 Occ=0.000000D+00 E= 3.507895D+00
MO Center= -7.4D-01, -5.5D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.965258 2 C s 109 -2.282704 4 C s
136 -1.963229 6 H s 41 1.938836 2 C py
42 -1.945140 2 C pz 101 1.803178 4 C s
176 -1.626316 10 H s 119 1.295625 4 C dxx
126 -1.244801 5 H s 53 1.077671 2 C dxx
Vector 143 Occ=0.000000D+00 E= 3.524351D+00
MO Center= -3.4D-01, -5.4D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.657933 2 C s 10 -2.889353 1 C s
40 -2.562227 2 C px 11 -2.017987 1 C px
105 -1.959549 4 C s 43 -1.708481 2 C s
101 1.642544 4 C s 14 1.432394 1 C s
126 -1.343909 5 H s 24 -1.276650 1 C dxx
Vector 144 Occ=0.000000D+00 E= 3.535504D+00
MO Center= -1.0D+00, -3.5D-01, -5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.781439 1 C s 42 1.576497 2 C pz
176 1.450020 10 H s 57 1.402335 2 C dyz
41 1.351926 2 C py 12 -1.327355 1 C py
25 -1.320482 1 C dxy 11 1.259349 1 C px
13 -1.244799 1 C pz 28 1.213166 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.559818D+00
MO Center= -7.3D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.613470 4 C s 109 -2.035758 4 C s
40 -1.697551 2 C px 156 -1.676268 8 H s
57 -1.619673 2 C dyz 41 1.566796 2 C py
39 -1.557098 2 C s 107 1.525168 4 C py
176 -1.519843 10 H s 10 -1.456547 1 C s
Vector 146 Occ=0.000000D+00 E= 3.588303D+00
MO Center= -3.3D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.909161 2 C s 109 2.647047 4 C s
105 -2.355915 4 C s 43 -1.964312 2 C s
41 -1.734977 2 C py 42 1.701191 2 C pz
106 1.521093 4 C px 176 1.315859 10 H s
102 1.275279 4 C px 45 1.257641 2 C py
Vector 147 Occ=0.000000D+00 E= 3.633233D+00
MO Center= -6.5D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.113916 4 C s 39 2.980805 2 C s
54 -2.468708 2 C dxy 55 2.216024 2 C dxz
43 2.194350 2 C s 107 -2.157828 4 C py
25 -1.459232 1 C dxy 103 -1.326827 4 C py
80 -1.278025 3 Cl s 14 -1.151163 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660842D+00
MO Center= -4.2D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.518511 2 C s 176 -3.526171 10 H s
6 3.114027 1 C s 156 -2.779371 8 H s
14 -2.391343 1 C s 166 -2.372953 9 H s
35 2.200411 2 C s 29 2.059738 1 C dzz
40 1.977981 2 C px 56 1.798117 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688480D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.150956 8 H s 9 2.957923 1 C pz
166 2.590942 9 H s 13 2.373351 1 C pz
28 -2.162405 1 C dyz 43 2.135391 2 C s
176 1.958904 10 H s 57 1.920329 2 C dyz
146 1.766210 7 H s 27 -1.682177 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.710286D+00
MO Center= -6.4D-01, -4.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.845670 2 C s 126 -2.883907 5 H s
146 2.686900 7 H s 8 -2.366781 1 C py
166 -2.235651 9 H s 109 -2.212120 4 C s
101 1.884832 4 C s 25 1.615152 1 C dxy
136 -1.595962 6 H s 12 -1.543345 1 C py
Vector 151 Occ=0.000000D+00 E= 3.724035D+00
MO Center= -4.5D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.149370 2 C s 14 -3.106567 1 C s
109 -2.905191 4 C s 136 -2.609217 6 H s
101 2.543905 4 C s 119 2.274579 4 C dxx
176 -2.134376 10 H s 58 1.897152 2 C dzz
146 -1.872903 7 H s 166 1.764207 9 H s
Vector 152 Occ=0.000000D+00 E= 3.806446D+00
MO Center= -1.3D+00, -5.9D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.603247 7 H s 120 -1.467950 4 C dxy
54 -1.414309 2 C dxy 136 -1.344358 6 H s
102 1.256884 4 C px 126 1.103573 5 H s
123 1.021854 4 C dyz 119 0.957739 4 C dxx
8 -0.882710 1 C py 27 -0.804556 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.836004D+00
MO Center= -5.8D-01, -1.0D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.446690 6 H s 102 2.314060 4 C px
120 -2.027853 4 C dxy 146 1.881898 7 H s
123 1.711473 4 C dyz 126 1.629464 5 H s
39 -1.485908 2 C s 119 1.479838 4 C dxx
109 -1.394754 4 C s 54 -1.223033 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.932216D+00
MO Center= -3.9D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.900231 2 C s 25 -0.805893 1 C dxy
176 -0.782770 10 H s 109 -0.721607 4 C s
14 -0.628697 1 C s 39 0.600667 2 C s
136 0.597269 6 H s 129 0.585789 5 H px
8 0.574367 1 C py 102 -0.561240 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963796D+00
MO Center= 3.7D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.717891 1 C s 43 -2.634794 2 C s
15 0.866048 1 C px 105 0.797131 4 C s
44 0.770596 2 C px 11 -0.662217 1 C px
136 -0.646291 6 H s 57 0.626154 2 C dyz
140 0.623453 6 H py 143 -0.581318 6 H py
Vector 156 Occ=0.000000D+00 E= 3.973763D+00
MO Center= 8.4D-01, -1.8D+00, -6.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.005421 2 C s 39 1.729961 2 C s
10 -0.971821 1 C s 80 -0.928338 3 Cl s
141 0.903811 6 H pz 109 -0.883555 4 C s
64 -0.810474 3 Cl s 144 -0.797284 6 H pz
108 0.725147 4 C pz 127 -0.609696 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983457D+00
MO Center= -5.9D-01, -9.9D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.974036 2 C s 109 -1.648255 4 C s
14 1.563618 1 C s 46 1.423450 2 C pz
80 -1.376818 3 Cl s 11 -1.297260 1 C px
136 -1.235943 6 H s 110 1.130084 4 C px
39 -1.123863 2 C s 176 1.009211 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040085D+00
MO Center= -1.1D+00, -2.9D-01, -4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.236368 6 H s 42 1.207352 2 C pz
39 1.117500 2 C s 176 1.059705 10 H s
119 -0.866841 4 C dxx 105 -0.858187 4 C s
177 0.832633 10 H s 35 -0.795008 2 C s
64 -0.768534 3 Cl s 40 -0.730386 2 C px
Vector 159 Occ=0.000000D+00 E= 4.057397D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.454757 1 C s 43 -1.934836 2 C s
39 -1.277910 2 C s 11 -1.265561 1 C px
105 1.176866 4 C s 44 1.016804 2 C px
147 -0.906933 7 H s 126 -0.884970 5 H s
64 0.865045 3 Cl s 6 0.845520 1 C s
Vector 160 Occ=0.000000D+00 E= 4.095173D+00
MO Center= -2.7D-01, -2.7D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.208635 2 C s 43 -1.950436 2 C s
105 -1.628142 4 C s 41 -1.389282 2 C py
14 1.288133 1 C s 40 -1.095857 2 C px
64 0.912297 3 Cl s 35 -0.790594 2 C s
10 -0.739672 1 C s 53 -0.697337 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105425D+00
MO Center= -2.5D-01, -8.7D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.962435 2 C s 105 -1.434330 4 C s
107 -1.216845 4 C py 101 1.087501 4 C s
13 0.864920 1 C pz 119 0.830070 4 C dxx
14 0.753891 1 C s 157 -0.718454 8 H s
136 -0.654120 6 H s 140 -0.601391 6 H py
Vector 162 Occ=0.000000D+00 E= 4.136083D+00
MO Center= -3.2D-01, -9.1D-02, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.068322 4 C s 41 1.398394 2 C py
42 -1.160831 2 C pz 39 -0.945368 2 C s
182 0.911370 10 H px 107 0.898726 4 C py
10 -0.893198 1 C s 179 -0.878580 10 H px
40 -0.823813 2 C px 176 -0.761265 10 H s
Vector 163 Occ=0.000000D+00 E= 4.145586D+00
MO Center= -1.4D+00, -1.9D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.044983 1 C s 13 0.982457 1 C pz
40 0.883981 2 C px 41 -0.850378 2 C py
12 0.844833 1 C py 28 0.831293 1 C dyz
39 -0.757379 2 C s 160 0.737058 8 H py
163 -0.737150 8 H py 151 0.702319 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.181168D+00
MO Center= -8.2D-01, -1.1D+00, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.096835 2 C s 105 -1.766734 4 C s
107 -1.331308 4 C py 10 -1.266630 1 C s
12 1.194114 1 C py 106 1.005683 4 C px
41 -0.919257 2 C py 136 -0.886967 6 H s
119 0.822646 4 C dxx 43 0.729772 2 C s
Vector 165 Occ=0.000000D+00 E= 4.261139D+00
MO Center= -1.7D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.996005 2 C s 105 -3.095306 4 C s
136 1.907236 6 H s 126 1.895417 5 H s
121 1.723074 4 C dxz 43 1.687060 2 C s
103 1.486929 4 C py 10 -1.332334 1 C s
11 -1.190765 1 C px 37 1.103607 2 C py
Vector 166 Occ=0.000000D+00 E= 4.295439D+00
MO Center= -1.5D+00, -4.7D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.365715 2 C s 10 2.146324 1 C s
64 -1.927484 3 Cl s 14 1.796395 1 C s
109 -1.737464 4 C s 136 1.405249 6 H s
40 -1.217322 2 C px 119 -1.183860 4 C dxx
156 -1.155357 8 H s 7 -1.078296 1 C px
Vector 167 Occ=0.000000D+00 E= 4.534107D+00
MO Center= -3.1D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.400494 2 C s 80 -3.073108 3 Cl s
14 2.266123 1 C s 109 -1.610403 4 C s
177 -1.307118 10 H s 64 1.258454 3 Cl s
46 0.996193 2 C pz 6 0.961377 1 C s
157 -0.917607 8 H s 126 -0.846241 5 H s
Vector 168 Occ=0.000000D+00 E= 4.606147D+00
MO Center= 4.5D-01, 8.8D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.249635 3 Cl s 63 6.875014 3 Cl s
90 -4.360558 3 Cl dxx 93 -4.318504 3 Cl dyy
95 -4.293274 3 Cl dzz 62 -3.718114 3 Cl s
109 3.446241 4 C s 84 -3.231154 3 Cl dxx
87 -3.232961 3 Cl dyy 89 -3.242392 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.806011D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.559045 2 C px 43 -1.369478 2 C s
7 1.346952 1 C px 103 -1.211429 4 C py
40 1.158545 2 C px 64 -1.103502 3 Cl s
80 0.965729 3 Cl s 37 -0.947854 2 C py
6 0.899132 1 C s 24 0.903131 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.917506D+00
MO Center= 4.6D-01, -1.7D+00, -4.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.405419 2 C s 110 1.018395 4 C px
127 1.020762 5 H s 137 -0.972782 6 H s
14 -0.956653 1 C s 102 -0.957793 4 C px
114 0.904082 4 C dxy 109 -0.833072 4 C s
104 0.814049 4 C pz 103 -0.736739 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961752D+00
MO Center= 2.0D-01, -5.2D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.591783 2 C s 14 -1.771317 1 C s
177 -1.187190 10 H s 37 -1.030291 2 C py
56 0.989173 2 C dyy 38 0.903771 2 C pz
109 -0.906444 4 C s 101 -0.889497 4 C s
103 -0.885181 4 C py 178 -0.884477 10 H s
Vector 172 Occ=0.000000D+00 E= 5.030331D+00
MO Center= -1.7D+00, -6.4D-01, -5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.434552 1 C pz 166 1.273105 9 H s
22 -1.163229 1 C dyz 55 1.006459 2 C dxz
64 -0.952300 3 Cl s 126 -0.943300 5 H s
176 0.908055 10 H s 156 -0.839114 8 H s
20 -0.834015 1 C dxz 80 0.822771 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.045846D+00
MO Center= -1.6D+00, -1.2D-02, -5.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.720070 2 C s 109 -2.492071 4 C s
8 1.422608 1 C py 146 -1.267625 7 H s
54 1.087710 2 C dxy 39 -0.998328 2 C s
150 0.913993 7 H py 19 -0.851732 1 C dxy
14 -0.795485 1 C s 9 -0.707118 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.661863D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.347857 4 C s 105 5.067503 4 C s
39 4.597003 2 C s 43 -3.390270 2 C s
113 -2.883490 4 C dxx 116 -2.886778 4 C dyy
118 -2.879378 4 C dzz 35 2.538334 2 C s
119 -2.103265 4 C dxx 124 -2.070799 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785800D+00
MO Center= -6.9D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.700559 2 C s 6 4.824862 1 C s
10 4.108117 1 C s 35 3.916555 2 C s
105 -3.520171 4 C s 43 -3.129735 2 C s
18 -2.237196 1 C dxx 47 -2.214402 2 C dxx
21 -2.202498 1 C dyy 23 -2.207884 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822661D+00
MO Center= -7.9D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.601121 1 C s 39 -6.277137 2 C s
6 4.459094 1 C s 35 -3.307380 2 C s
105 3.174817 4 C s 21 -2.366046 1 C dyy
23 -2.365258 1 C dzz 18 -2.293899 1 C dxx
29 -2.107949 1 C dzz 27 -2.088221 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441451D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.019603 3 Cl s 63 4.808164 3 Cl s
61 -3.154012 3 Cl s 84 -2.580387 3 Cl dxx
87 -2.582744 3 Cl dyy 89 -2.582593 3 Cl dzz
90 -2.008711 3 Cl dxx 93 -1.995071 3 Cl dyy
95 -1.995198 3 Cl dzz 80 -1.469612 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613276D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.483507 3 Cl pz 67 -2.462181 3 Cl pz
69 2.386324 3 Cl py 66 2.365758 3 Cl py
43 -1.773920 2 C s 73 1.769517 3 Cl pz
72 -1.698429 3 Cl py 109 1.182907 4 C s
76 -0.967957 3 Cl pz 75 0.928232 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615599D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.234384 3 Cl px 65 3.207146 3 Cl px
71 -2.306030 3 Cl px 74 1.263271 3 Cl px
70 -1.033697 3 Cl pz 67 -1.025153 3 Cl pz
73 0.739156 3 Cl pz 69 -0.662370 3 Cl py
66 -0.656949 3 Cl py 77 -0.590227 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722004D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.487736 3 Cl py 69 2.484092 3 Cl py
67 2.240208 3 Cl pz 70 2.236781 3 Cl pz
39 2.019853 2 C s 72 -1.930443 3 Cl py
73 -1.740780 3 Cl pz 75 1.395275 3 Cl py
43 -1.382801 2 C s 76 1.265345 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457309D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.169261 4 C s 101 5.686574 4 C s
39 5.067039 2 C s 97 -4.055288 4 C s
43 -3.427025 2 C s 116 -2.457253 4 C dyy
118 -2.452203 4 C dzz 113 -2.424619 4 C dxx
96 2.306106 4 C s 14 2.291958 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496443D+01
MO Center= -1.3D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.267441 1 C s 6 5.426961 1 C s
39 4.346906 2 C s 2 -4.071644 1 C s
105 -3.037052 4 C s 18 -2.491155 1 C dxx
24 -2.486240 1 C dxx 21 -2.457712 1 C dyy
23 -2.467654 1 C dzz 27 -2.391393 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535513D+01
MO Center= -2.4D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.245807 2 C s 10 -5.714605 1 C s
105 -4.546357 4 C s 35 3.962955 2 C s
31 -3.831284 2 C s 43 -3.646447 2 C s
58 -2.957999 2 C dzz 56 -2.836957 2 C dyy
53 -2.822261 2 C dxx 109 2.633434 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214155D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764396 3 Cl s
59 -1.555375 3 Cl s 64 1.152286 3 Cl s
63 1.091899 3 Cl s 62 0.778585 3 Cl s
84 -0.619341 3 Cl dxx 87 -0.619873 3 Cl dyy
89 -0.619804 3 Cl dzz 90 -0.455724 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026513D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061648D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453218 2 C s
39 0.072289 2 C s 43 -0.026607 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056303D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452749 4 C s
105 0.052671 4 C s 101 0.034217 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054762D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453583 1 C s
10 0.052882 1 C s 6 0.030890 1 C s
Vector 5 Occ=1.000000D+00 E=-9.793976D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615773 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025651 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517192D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.905749 3 Cl pz 66 0.724736 3 Cl py
65 0.432692 3 Cl px 70 0.245517 3 Cl pz
69 0.196461 3 Cl py 68 0.117288 3 Cl px
73 0.033840 3 Cl pz 72 0.027448 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512427D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934913 3 Cl px 67 -0.731204 3 Cl pz
66 0.355681 3 Cl py 68 0.253323 3 Cl px
70 -0.198123 3 Cl pz 69 0.096377 3 Cl py
71 0.033714 3 Cl px 73 -0.026397 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512133D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.939177 3 Cl py 65 -0.688335 3 Cl px
67 -0.423245 3 Cl pz 69 0.254477 3 Cl py
68 -0.186505 3 Cl px 70 -0.114675 3 Cl pz
72 0.034233 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.560345D-01
MO Center= 4.0D-02, 1.2D-01, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.426941 3 Cl s 35 0.321478 2 C s
62 -0.249943 3 Cl s 6 0.161441 1 C s
64 0.143290 3 Cl s 61 -0.130396 3 Cl s
101 0.129765 4 C s 31 -0.111099 2 C s
80 0.094702 3 Cl s 105 0.074522 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472165D-01
MO Center= -2.4D-01, 1.6D-01, 6.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.488031 3 Cl s 62 -0.285559 3 Cl s
6 -0.270547 1 C s 64 0.201384 3 Cl s
35 -0.173206 2 C s 61 -0.149000 3 Cl s
101 -0.124073 4 C s 2 0.095669 1 C s
80 0.086952 3 Cl s 10 -0.078506 1 C s
Vector 11 Occ=1.000000D+00 E=-7.747909D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.320934 4 C s 6 0.299486 1 C s
105 -0.151480 4 C s 35 -0.122283 2 C s
10 0.119315 1 C s 97 0.117607 4 C s
63 0.110382 3 Cl s 2 -0.105925 1 C s
36 -0.098489 2 C px 96 0.077601 4 C s
Vector 12 Occ=1.000000D+00 E=-6.625487D-01
MO Center= 8.8D-03, -7.4D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306173 2 C s 101 -0.234453 4 C s
63 -0.141908 3 Cl s 6 -0.131130 1 C s
105 -0.119927 4 C s 176 0.115124 10 H s
126 -0.111097 5 H s 175 0.109662 10 H s
31 -0.094270 2 C s 125 -0.093654 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567127D-01
MO Center= -5.7D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220360 2 C s 136 0.165791 6 H s
102 0.163929 4 C px 38 -0.149751 2 C pz
98 0.119173 4 C px 135 0.116161 6 H s
9 -0.108589 1 C pz 42 -0.107354 2 C pz
146 0.100561 7 H s 176 0.099681 10 H s
Vector 14 Occ=1.000000D+00 E=-5.172810D-01
MO Center= -7.9D-01, -3.3D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192266 1 C py 166 -0.169335 9 H s
37 0.157163 2 C py 4 0.131401 1 C py
64 -0.125013 3 Cl s 165 -0.125339 9 H s
74 -0.122972 3 Cl px 76 -0.121598 3 Cl pz
12 0.120065 1 C py 9 0.109132 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.022179D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176675 5 H s 156 -0.150025 8 H s
103 -0.147914 4 C py 36 -0.145234 2 C px
9 -0.139223 1 C pz 125 0.125444 5 H s
7 0.124166 1 C px 75 0.117335 3 Cl py
38 -0.105411 2 C pz 99 -0.105261 4 C py
Vector 16 Occ=1.000000D+00 E=-4.485786D-01
MO Center= -2.4D-01, -6.0D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.198086 2 C px 7 0.183032 1 C px
102 0.157808 4 C px 40 -0.156978 2 C px
136 0.154099 6 H s 32 -0.127530 2 C px
146 -0.126682 7 H s 106 0.125717 4 C px
3 0.122086 1 C px 75 0.116004 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.441187D-01
MO Center= -8.0D-01, -3.4D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.165186 8 H s 43 -0.155371 2 C s
8 0.151530 1 C py 9 -0.142318 1 C pz
76 0.140253 3 Cl pz 37 -0.137111 2 C py
146 0.134387 7 H s 12 0.122436 1 C py
155 -0.122330 8 H s 176 -0.120347 10 H s
Vector 18 Occ=1.000000D+00 E=-4.248528D-01
MO Center= -4.1D-01, 1.2D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.244901 3 Cl py 76 0.201306 3 Cl pz
66 -0.156462 3 Cl py 166 -0.155945 9 H s
38 -0.144952 2 C pz 64 0.133612 3 Cl s
42 -0.132127 2 C pz 37 -0.129568 2 C py
9 0.128224 1 C pz 67 -0.128747 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.586832D-01
MO Center= 4.2D-01, 7.7D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336396 3 Cl py 74 0.312370 3 Cl px
76 0.274305 3 Cl pz 78 -0.237342 3 Cl py
77 0.217955 3 Cl px 66 0.206144 3 Cl py
43 -0.198293 2 C s 65 -0.191665 3 Cl px
79 0.188228 3 Cl pz 67 -0.168707 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555590D-01
MO Center= 3.7D-01, 7.9D-01, 5.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.417484 3 Cl px 76 -0.298241 3 Cl pz
77 0.291130 3 Cl px 65 -0.256362 3 Cl px
79 -0.211916 3 Cl pz 71 0.195011 3 Cl px
67 0.182698 3 Cl pz 75 0.141864 3 Cl py
73 -0.138864 3 Cl pz 176 -0.131090 10 H s
Vector 21 Occ=0.000000D+00 E=-5.732285D-02
MO Center= 4.0D-01, -1.4D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.799022 2 C s 109 -0.748926 4 C s
80 -0.709085 3 Cl s 105 -0.557367 4 C s
46 0.444523 2 C pz 108 0.331553 4 C pz
110 0.333166 4 C px 39 0.317814 2 C s
112 0.223849 4 C pz 82 0.214528 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.032822D-03
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.840611 1 C s 43 -2.147125 2 C s
109 1.823947 4 C s 178 -1.336404 10 H s
168 -1.262904 9 H s 148 -1.032456 7 H s
44 0.869718 2 C px 158 -0.807282 8 H s
138 -0.803140 6 H s 46 -0.756566 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.608303D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234678 2 C s 14 -4.290257 1 C s
178 -3.137065 10 H s 158 1.679338 8 H s
128 1.561139 5 H s 138 -1.010427 6 H s
45 0.768079 2 C py 168 0.731127 9 H s
46 -0.684413 2 C pz 110 0.582576 4 C px
Vector 24 Occ=0.000000D+00 E= 1.867869D-02
MO Center= 5.1D-02, -1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.293251 1 C s 138 2.500649 6 H s
148 -2.174849 7 H s 43 -1.874628 2 C s
128 1.419128 5 H s 109 -1.284256 4 C s
110 -0.980775 4 C px 178 -0.972957 10 H s
46 -0.816408 2 C pz 16 0.645928 1 C py
Vector 25 Occ=0.000000D+00 E= 3.282813D-02
MO Center= -1.7D+00, -9.0D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.947991 9 H s 43 2.400118 2 C s
158 -2.189268 8 H s 148 -2.005134 7 H s
80 -1.569349 3 Cl s 17 0.969723 1 C pz
16 0.956583 1 C py 109 0.920959 4 C s
45 0.596957 2 C py 46 0.522302 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.240877D-02
MO Center= -6.7D-02, -8.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.065198 2 C s 138 4.547919 6 H s
14 -4.230134 1 C s 109 -4.225680 4 C s
178 -3.793775 10 H s 128 -3.497479 5 H s
148 2.506374 7 H s 110 -1.928117 4 C px
111 -1.605801 4 C py 112 1.587605 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.056453D-02
MO Center= -1.2D+00, -9.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.800213 4 C s 43 4.741569 2 C s
128 4.437641 5 H s 158 -4.419382 8 H s
148 4.100436 7 H s 138 -3.374220 6 H s
110 3.086388 4 C px 16 -2.006062 1 C py
44 -1.212246 2 C px 46 1.212722 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.262165D-02
MO Center= 3.7D-01, 8.8D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.473696 1 C s 109 3.955489 4 C s
43 -3.833581 2 C s 80 -3.702963 3 Cl s
45 2.141787 2 C py 46 2.098851 2 C pz
82 1.563991 3 Cl py 168 -1.493753 9 H s
44 1.446217 2 C px 83 1.361513 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.358143D-02
MO Center= 2.7D-01, -4.1D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.354977 2 C s 109 -11.737059 4 C s
14 -8.551650 1 C s 46 3.777174 2 C pz
178 3.736640 10 H s 168 -3.426585 9 H s
15 -3.270325 1 C px 45 -2.633268 2 C py
44 -2.535195 2 C px 111 -2.524427 4 C py
Vector 30 Occ=0.000000D+00 E= 8.279346D-02
MO Center= -2.9D-01, -5.1D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.075017 3 Cl s 45 3.733159 2 C py
158 -2.673991 8 H s 109 2.058037 4 C s
128 1.804384 5 H s 111 1.697528 4 C py
46 1.496730 2 C pz 16 -1.464486 1 C py
81 1.030197 3 Cl px 15 -1.014805 1 C px
Vector 31 Occ=0.000000D+00 E= 8.939880D-02
MO Center= -2.3D-01, -5.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.041632 2 C s 14 -12.782866 1 C s
109 -11.040574 4 C s 44 -4.191701 2 C px
15 -4.029156 1 C px 45 -3.414689 2 C py
178 3.287766 10 H s 46 3.225942 2 C pz
110 3.155896 4 C px 80 -2.974305 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084293D-01
MO Center= -4.0D-01, 5.3D-02, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.641918 2 C s 109 -9.802631 4 C s
45 -5.140874 2 C py 168 3.428513 9 H s
158 -3.184476 8 H s 17 2.984801 1 C pz
138 -2.402132 6 H s 44 2.319314 2 C px
111 -2.299993 4 C py 14 -2.027627 1 C s
Vector 33 Occ=0.000000D+00 E= 1.101218D-01
MO Center= 3.1D-01, -5.4D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.481105 2 C s 128 -4.427365 5 H s
109 3.278131 4 C s 111 -2.842405 4 C py
14 -2.766031 1 C s 44 -1.760000 2 C px
112 1.692157 4 C pz 148 -1.533473 7 H s
158 1.377850 8 H s 127 -1.044813 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147079D-01
MO Center= -5.9D-01, -8.4D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.802412 4 C s 14 -7.625714 1 C s
43 -7.481822 2 C s 44 -7.110807 2 C px
46 -4.994344 2 C pz 15 -4.760570 1 C px
80 4.182933 3 Cl s 111 4.130449 4 C py
45 3.649501 2 C py 168 -2.837417 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279435D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.883545 4 C s 14 -10.181272 1 C s
45 6.340348 2 C py 44 -3.312696 2 C px
158 -3.241698 8 H s 46 -3.192194 2 C pz
15 -3.116930 1 C px 16 -3.061329 1 C py
111 2.744562 4 C py 17 2.317050 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307780D-01
MO Center= 3.0D-01, -3.3D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.390072 1 C s 44 12.036011 2 C px
43 -10.028970 2 C s 111 -5.856367 4 C py
128 -5.814428 5 H s 109 -5.534680 4 C s
15 5.448137 1 C px 112 3.032811 4 C pz
110 -2.707085 4 C px 148 -1.534031 7 H s
Vector 37 Occ=0.000000D+00 E= 1.360683D-01
MO Center= -3.3D-01, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.197913 2 C s 80 -9.478851 3 Cl s
14 -5.953282 1 C s 109 -5.356749 4 C s
46 5.287056 2 C pz 15 -4.302538 1 C px
17 -3.235712 1 C pz 148 -3.056868 7 H s
178 -2.669357 10 H s 45 2.600038 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386287D-01
MO Center= -6.3D-01, -9.9D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.227960 1 C s 43 -10.497025 2 C s
44 5.379276 2 C px 109 -3.973366 4 C s
46 -3.710165 2 C pz 80 3.603470 3 Cl s
45 -3.340043 2 C py 168 -2.828101 9 H s
15 2.687180 1 C px 112 2.645511 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481273D-01
MO Center= 3.4D-02, -7.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.114860 2 C s 110 5.601252 4 C px
138 -5.333129 6 H s 109 -5.196585 4 C s
178 -4.917431 10 H s 148 3.657137 7 H s
15 3.382730 1 C px 158 2.805704 8 H s
44 2.422119 2 C px 16 -2.391576 1 C py
Vector 40 Occ=0.000000D+00 E= 1.508740D-01
MO Center= 2.6D-01, -9.4D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.106447 2 C pz 178 5.401937 10 H s
138 -5.036639 6 H s 17 -3.928648 1 C pz
109 3.511746 4 C s 158 3.354884 8 H s
80 -3.227904 3 Cl s 110 3.024232 4 C px
168 -2.721180 9 H s 105 -2.661075 4 C s
Vector 41 Occ=0.000000D+00 E= 1.595970D-01
MO Center= -4.7D-01, -5.0D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.482808 4 C s 43 -14.839410 2 C s
14 -8.308790 1 C s 148 -6.089396 7 H s
111 5.298246 4 C py 16 4.686783 1 C py
44 -3.921653 2 C px 110 -3.588021 4 C px
158 3.202521 8 H s 45 3.149190 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660457D-01
MO Center= -7.7D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.551932 2 C s 14 -17.968364 1 C s
109 -9.790709 4 C s 138 9.405883 6 H s
128 -8.325885 5 H s 110 -7.751643 4 C px
112 6.029208 4 C pz 178 -6.052621 10 H s
46 -3.936963 2 C pz 111 -3.678376 4 C py
Vector 43 Occ=0.000000D+00 E= 1.834971D-01
MO Center= -8.0D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.645141 2 C s 109 -27.237296 4 C s
14 -24.495278 1 C s 44 -8.442682 2 C px
46 7.750473 2 C pz 110 7.683821 4 C px
80 -6.346031 3 Cl s 45 -5.937787 2 C py
15 -4.707077 1 C px 158 -4.619158 8 H s
Vector 44 Occ=0.000000D+00 E= 1.871711D-01
MO Center= -9.7D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.394518 4 C s 80 -7.716245 3 Cl s
168 7.281660 9 H s 14 -7.029315 1 C s
43 5.191219 2 C s 16 4.225507 1 C py
148 -3.924401 7 H s 45 3.560070 2 C py
105 -3.535220 4 C s 17 3.191057 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.177376D-01
MO Center= -9.6D-01, -2.9D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.091627 4 C s 43 -5.666891 2 C s
45 5.572422 2 C py 178 -4.481612 10 H s
46 -3.869141 2 C pz 111 2.884936 4 C py
147 -2.595435 7 H s 158 -2.342190 8 H s
14 2.239122 1 C s 177 -2.207671 10 H s
Vector 46 Occ=0.000000D+00 E= 2.320974D-01
MO Center= -7.3D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.199914 1 C s 43 -14.502560 2 C s
44 7.874761 2 C px 15 4.210045 1 C px
127 -3.431317 5 H s 110 -2.655789 4 C px
105 2.610032 4 C s 112 2.007447 4 C pz
167 -1.886191 9 H s 128 -1.668904 5 H s
Vector 47 Occ=0.000000D+00 E= 2.399509D-01
MO Center= -6.3D-01, -1.1D-02, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.183313 4 C s 80 -13.644509 3 Cl s
43 -11.089124 2 C s 45 8.927193 2 C py
110 -4.324550 4 C px 111 4.143494 4 C py
14 4.122258 1 C s 64 3.152170 3 Cl s
16 3.033168 1 C py 83 2.985803 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.500353D-01
MO Center= 1.4D-01, -3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.431120 2 C s 80 -19.120471 3 Cl s
14 -10.014704 1 C s 46 7.928220 2 C pz
109 -5.244413 4 C s 82 4.171203 3 Cl py
110 3.936018 4 C px 137 -3.664463 6 H s
83 3.427741 3 Cl pz 138 -3.269165 6 H s
Vector 49 Occ=0.000000D+00 E= 2.887216D-01
MO Center= 3.4D-01, -7.0D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.430978 2 C s 109 -12.826953 4 C s
14 -12.216483 1 C s 177 -5.175492 10 H s
44 5.147116 2 C px 110 -4.670282 4 C px
178 -4.647610 10 H s 111 -4.225642 4 C py
112 4.110077 4 C pz 138 3.823634 6 H s
Vector 50 Occ=0.000000D+00 E= 3.009493D-01
MO Center= -8.0D-01, -4.8D-01, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.979430 1 C s 43 -10.961069 2 C s
10 9.084972 1 C s 39 -8.149520 2 C s
109 5.313265 4 C s 147 -4.097188 7 H s
148 -4.002875 7 H s 105 3.412815 4 C s
157 -3.187568 8 H s 127 -3.138306 5 H s
Vector 51 Occ=0.000000D+00 E= 3.117478D-01
MO Center= 3.1D-02, -7.1D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.707144 1 C s 109 -9.345215 4 C s
110 6.305067 4 C px 46 5.965807 2 C pz
39 -5.489598 2 C s 105 4.782904 4 C s
138 -4.483881 6 H s 15 4.458899 1 C px
45 -4.175025 2 C py 178 3.543363 10 H s
Vector 52 Occ=0.000000D+00 E= 3.368493D-01
MO Center= -7.1D-01, -4.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.834942 2 C s 109 -24.251953 4 C s
80 -18.777374 3 Cl s 46 8.028962 2 C pz
157 -5.732995 8 H s 177 -5.429967 10 H s
14 5.372174 1 C s 111 -5.014663 4 C py
110 4.764536 4 C px 167 -3.756121 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155809D-01
MO Center= -6.3D-01, -3.8D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.912427 1 C s 105 -6.799671 4 C s
14 4.700820 1 C s 167 -2.477017 9 H s
6 -2.454980 1 C s 44 2.437658 2 C px
101 2.345102 4 C s 39 2.005704 2 C s
43 -1.989745 2 C s 157 -1.844303 8 H s
Vector 54 Occ=0.000000D+00 E= 4.239617D-01
MO Center= 2.1D-01, 2.3D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.660134 2 C s 105 -6.570524 4 C s
109 -6.227922 4 C s 14 -5.558482 1 C s
80 -4.115585 3 Cl s 10 -3.784931 1 C s
45 -2.588463 2 C py 39 -2.477166 2 C s
101 2.449741 4 C s 46 2.378746 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.422189D-01
MO Center= -5.6D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.091300 2 C s 109 -6.292679 4 C s
46 5.375343 2 C pz 105 -4.207236 4 C s
10 -3.972351 1 C s 110 3.783748 4 C px
178 3.732952 10 H s 44 -3.522924 2 C px
80 -3.492804 3 Cl s 39 3.395508 2 C s
Vector 56 Occ=0.000000D+00 E= 4.513659D-01
MO Center= -2.9D-01, -7.7D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.150898 2 C s 10 4.863764 1 C s
128 4.396189 5 H s 110 3.780640 4 C px
80 -3.623914 3 Cl s 138 -3.344083 6 H s
147 -2.925730 7 H s 112 -2.694828 4 C pz
39 -2.276484 2 C s 127 2.197096 5 H s
Vector 57 Occ=0.000000D+00 E= 4.622270D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.403173 4 C s 43 -7.510574 2 C s
105 -5.847518 4 C s 39 4.937517 2 C s
45 3.399525 2 C py 64 -3.047316 3 Cl s
80 -2.512639 3 Cl s 111 2.202597 4 C py
101 2.134032 4 C s 148 -2.116560 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801540D-01
MO Center= -1.6D-01, -2.6D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.378277 4 C s 39 -5.271112 2 C s
10 4.901196 1 C s 43 -2.981427 2 C s
109 -2.957060 4 C s 64 2.500020 3 Cl s
46 2.325883 2 C pz 17 -2.218987 1 C pz
128 1.967947 5 H s 101 -1.913215 4 C s
Vector 59 Occ=0.000000D+00 E= 4.939641D-01
MO Center= 3.9D-02, 1.8D-01, -6.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.414003 4 C s 10 6.598841 1 C s
43 -5.090771 2 C s 14 -3.602380 1 C s
80 3.223951 3 Cl s 39 -2.728598 2 C s
44 -2.230887 2 C px 6 -1.855868 1 C s
45 1.741308 2 C py 46 -1.687277 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.993386D-01
MO Center= 3.2D-01, 8.0D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.129475 2 C s 10 -3.432946 1 C s
14 3.105157 1 C s 44 2.096484 2 C px
105 -1.981744 4 C s 77 -1.855128 3 Cl px
138 -1.820170 6 H s 15 1.616721 1 C px
43 -1.381551 2 C s 110 1.228344 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093958D-01
MO Center= -2.2D-01, 6.8D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.831850 2 C s 14 -11.939747 1 C s
10 9.211063 1 C s 39 -8.937015 2 C s
46 6.820710 2 C pz 80 -5.553718 3 Cl s
109 -5.529346 4 C s 44 -4.810586 2 C px
178 3.607607 10 H s 15 -2.740597 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261682D-01
MO Center= -8.9D-02, -6.4D-02, -4.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.427885 2 C s 14 -11.533486 1 C s
80 -5.042580 3 Cl s 105 -2.654391 4 C s
64 2.384290 3 Cl s 44 -2.368338 2 C px
178 -2.326603 10 H s 168 2.302541 9 H s
177 -2.246423 10 H s 15 -2.108469 1 C px
Vector 63 Occ=0.000000D+00 E= 5.352373D-01
MO Center= 2.7D-01, -4.9D-01, -3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.489678 2 C s 39 9.740483 2 C s
109 4.586062 4 C s 35 -2.632377 2 C s
111 2.402590 4 C py 45 2.047770 2 C py
107 -1.918874 4 C py 46 -1.742100 2 C pz
44 -1.577388 2 C px 58 -1.358677 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.472765D-01
MO Center= 1.4D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.762636 4 C s 109 -6.354697 4 C s
39 -3.871734 2 C s 43 3.762078 2 C s
64 -2.429920 3 Cl s 101 -2.379133 4 C s
45 -2.178489 2 C py 138 2.099955 6 H s
80 1.453097 3 Cl s 122 -1.445714 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543700D-01
MO Center= -3.4D-01, -3.2D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.619272 2 C s 10 -7.267302 1 C s
43 4.992194 2 C s 177 -3.220885 10 H s
80 -2.802518 3 Cl s 14 2.737607 1 C s
35 -2.640566 2 C s 109 -2.434731 4 C s
6 2.139687 1 C s 158 -2.101623 8 H s
Vector 66 Occ=0.000000D+00 E= 5.708936D-01
MO Center= -3.8D-01, -7.8D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.504004 2 C s 43 -8.507948 2 C s
105 -6.638955 4 C s 80 4.812541 3 Cl s
109 3.467573 4 C s 110 -3.247738 4 C px
46 -2.939563 2 C pz 35 -2.646565 2 C s
10 -2.546914 1 C s 64 -2.369011 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.763825D-01
MO Center= -9.0D-01, -7.6D-01, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.753312 1 C s 10 7.504553 1 C s
167 -3.778250 9 H s 105 3.746497 4 C s
43 -3.690353 2 C s 80 -3.436166 3 Cl s
6 -2.511706 1 C s 13 -2.447769 1 C pz
127 -2.372857 5 H s 44 2.358264 2 C px
Vector 68 Occ=0.000000D+00 E= 5.910187D-01
MO Center= -1.2D+00, -1.0D-01, -5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.225018 1 C s 147 -3.462049 7 H s
44 2.541209 2 C px 11 -2.446012 1 C px
12 2.230025 1 C py 128 -2.066585 5 H s
6 -2.009267 1 C s 137 1.980025 6 H s
148 1.963361 7 H s 110 -1.862925 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042145D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.341822 2 C s 14 -5.470769 1 C s
80 -4.489819 3 Cl s 105 -3.890806 4 C s
177 -2.492518 10 H s 39 2.222702 2 C s
41 1.927918 2 C py 148 -1.757266 7 H s
109 -1.617211 4 C s 12 -1.469805 1 C py
Vector 70 Occ=0.000000D+00 E= 6.138745D-01
MO Center= -1.2D+00, -5.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.083576 2 C s 80 -4.347722 3 Cl s
105 -3.590301 4 C s 11 -3.459787 1 C px
157 -3.094661 8 H s 35 -2.668690 2 C s
14 2.554302 1 C s 43 2.362280 2 C s
158 2.354642 8 H s 15 2.304478 1 C px
Vector 71 Occ=0.000000D+00 E= 6.196748D-01
MO Center= 9.3D-03, -3.2D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.909205 1 C s 80 -4.119988 3 Cl s
105 3.696058 4 C s 44 3.461846 2 C px
39 3.250968 2 C s 137 -2.113296 6 H s
41 1.935400 2 C py 40 -1.782555 2 C px
10 -1.573000 1 C s 177 -1.559525 10 H s
Vector 72 Occ=0.000000D+00 E= 6.220718D-01
MO Center= -3.5D-01, -2.6D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.505481 2 C s 109 -10.775720 4 C s
64 -4.559428 3 Cl s 14 -4.339855 1 C s
10 -4.255930 1 C s 39 4.156924 2 C s
110 3.044526 4 C px 45 -2.417016 2 C py
167 -2.334002 9 H s 147 2.125957 7 H s
Vector 73 Occ=0.000000D+00 E= 6.407942D-01
MO Center= 1.9D-01, -7.1D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.587443 2 C s 14 -16.109660 1 C s
39 10.012570 2 C s 109 -8.390635 4 C s
10 -6.582809 1 C s 177 -5.225334 10 H s
64 -4.871782 3 Cl s 105 -3.433172 4 C s
15 -3.152183 1 C px 178 -2.504918 10 H s
Vector 74 Occ=0.000000D+00 E= 6.666158D-01
MO Center= -3.9D-01, -2.9D-01, 6.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.230071 2 C s 109 -15.030111 4 C s
10 8.791293 1 C s 64 -7.601140 3 Cl s
157 -4.925453 8 H s 110 3.797405 4 C px
45 -3.279941 2 C py 46 3.117137 2 C pz
167 -3.086669 9 H s 63 2.756916 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.779640D-01
MO Center= 2.2D-01, -1.1D+00, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.570810 1 C s 43 -6.170265 2 C s
80 4.319375 3 Cl s 137 3.900347 6 H s
44 3.595639 2 C px 46 -3.420763 2 C pz
64 -3.274738 3 Cl s 127 -3.130433 5 H s
110 -3.048882 4 C px 39 3.027243 2 C s
Vector 76 Occ=0.000000D+00 E= 6.952760D-01
MO Center= 1.6D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.962146 2 C s 105 -10.488386 4 C s
109 8.718217 4 C s 80 -8.083828 3 Cl s
10 5.395815 1 C s 107 -5.240553 4 C py
41 -4.446738 2 C py 45 4.292759 2 C py
40 3.514936 2 C px 43 3.142042 2 C s
Vector 77 Occ=0.000000D+00 E= 7.320793D-01
MO Center= -3.2D-01, -5.6D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.187604 2 C s 80 -11.256299 3 Cl s
109 -10.455393 4 C s 39 -7.396743 2 C s
14 5.150438 1 C s 46 4.760326 2 C pz
64 4.673360 3 Cl s 157 -3.439871 8 H s
105 3.141683 4 C s 35 3.056089 2 C s
Vector 78 Occ=0.000000D+00 E= 7.406059D-01
MO Center= -4.8D-01, -5.9D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.978169 2 C s 39 -16.019514 2 C s
14 -10.944949 1 C s 10 10.524677 1 C s
109 -8.711175 4 C s 35 4.313920 2 C s
40 4.200362 2 C px 105 3.463238 4 C s
11 3.074763 1 C px 58 2.650664 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.943918D-01
MO Center= -1.3D-01, -5.8D-02, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.383142 2 C s 39 10.044299 2 C s
14 8.383009 1 C s 10 -4.463286 1 C s
105 -3.676999 4 C s 35 -2.793571 2 C s
80 2.115753 3 Cl s 110 2.077391 4 C px
11 -1.939795 1 C px 15 1.797008 1 C px
Vector 80 Occ=0.000000D+00 E= 8.067129D-01
MO Center= -3.5D-01, -6.7D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.580277 1 C s 39 3.283067 2 C s
43 -3.101712 2 C s 109 2.576990 4 C s
106 -2.449597 4 C px 12 2.096263 1 C py
136 1.981265 6 H s 105 -1.915667 4 C s
10 -1.614976 1 C s 147 -1.614707 7 H s
Vector 81 Occ=0.000000D+00 E= 8.590124D-01
MO Center= -4.3D-01, -3.9D-01, -4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.157815 1 C s 39 -4.890292 2 C s
14 -4.508480 1 C s 105 -3.533050 4 C s
43 3.391358 2 C s 64 2.856166 3 Cl s
109 1.996384 4 C s 6 -1.820863 1 C s
11 1.587770 1 C px 101 1.299028 4 C s
Vector 82 Occ=0.000000D+00 E= 8.729094D-01
MO Center= 1.1D-01, 2.5D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.704338 2 C s 64 7.382766 3 Cl s
39 -5.509078 2 C s 80 -4.913508 3 Cl s
63 -2.764356 3 Cl s 105 -1.757822 4 C s
90 -1.693962 3 Cl dxx 93 -1.499764 3 Cl dyy
35 1.442469 2 C s 83 1.405094 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.114134D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.800871 4 C px 40 -1.495185 2 C px
136 -1.486239 6 H s 44 1.425003 2 C px
110 -1.398718 4 C px 108 -1.209019 4 C pz
128 -1.212731 5 H s 43 1.160447 2 C s
138 1.143876 6 H s 80 -1.112411 3 Cl s
Vector 84 Occ=0.000000D+00 E= 9.550485D-01
MO Center= -5.1D-01, -9.6D-01, -8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.906026 1 C s 39 -2.324027 2 C s
109 2.236163 4 C s 43 -2.216465 2 C s
106 -2.043371 4 C px 40 1.948839 2 C px
136 1.162871 6 H s 44 -1.052570 2 C px
14 -0.914030 1 C s 11 0.843992 1 C px
Vector 85 Occ=0.000000D+00 E= 9.719665D-01
MO Center= 3.3D-01, -1.2D+00, -4.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.899423 2 C s 109 -6.142257 4 C s
10 -3.935897 1 C s 105 3.732256 4 C s
42 -3.097349 2 C pz 39 -3.064125 2 C s
80 -2.763947 3 Cl s 64 2.683209 3 Cl s
46 1.562791 2 C pz 41 1.484018 2 C py
Vector 86 Occ=0.000000D+00 E= 1.010885D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.329522 2 C pz 39 3.566291 2 C s
40 -3.241952 2 C px 41 -2.905159 2 C py
105 -2.595172 4 C s 176 2.561686 10 H s
177 2.141967 10 H s 106 1.947989 4 C px
13 -1.788652 1 C pz 11 -1.677794 1 C px
Vector 87 Occ=0.000000D+00 E= 1.045029D+00
MO Center= -3.9D-01, -7.1D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.133425 3 Cl s 10 -3.647843 1 C s
43 -3.515324 2 C s 39 3.059189 2 C s
105 -2.803051 4 C s 41 -2.193106 2 C py
46 -2.064198 2 C pz 14 1.933869 1 C s
110 -1.790734 4 C px 6 1.619316 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057784D+00
MO Center= 2.3D-02, -6.0D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.996091 2 C s 64 -5.758137 3 Cl s
14 3.090031 1 C s 35 -2.311470 2 C s
43 -2.121814 2 C s 109 1.938914 4 C s
63 1.904652 3 Cl s 58 -1.723235 2 C dzz
177 -1.559766 10 H s 46 -1.354311 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.085956D+00
MO Center= -7.1D-01, -4.3D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.517034 4 C s 43 5.171220 2 C s
39 4.184943 2 C s 109 -1.866456 4 C s
107 -1.805899 4 C py 12 -1.766588 1 C py
101 1.575169 4 C s 14 -1.518565 1 C s
80 -1.453883 3 Cl s 146 1.242254 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107403D+00
MO Center= -3.0D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.812845 4 C s 41 -2.395401 2 C py
14 -2.120067 1 C s 12 1.956261 1 C py
40 1.858312 2 C px 64 -1.839866 3 Cl s
105 -1.589282 4 C s 10 1.451783 1 C s
146 -1.421031 7 H s 39 1.359739 2 C s
Vector 91 Occ=0.000000D+00 E= 1.160112D+00
MO Center= -9.7D-01, -3.6D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.893017 1 C pz 42 -3.676292 2 C pz
10 3.324220 1 C s 43 -2.624675 2 C s
41 -2.144938 2 C py 39 -1.971536 2 C s
166 1.733412 9 H s 14 1.699148 1 C s
12 1.639933 1 C py 6 -1.547381 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186176D+00
MO Center= -9.6D-01, -3.4D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.662978 2 C s 39 7.019487 2 C s
14 -4.811068 1 C s 10 -4.400492 1 C s
64 -3.724610 3 Cl s 105 -3.085357 4 C s
109 -2.579666 4 C s 44 -2.489421 2 C px
27 2.156871 1 C dyy 6 2.063593 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200823D+00
MO Center= -4.7D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.982238 2 C s 109 -4.459877 4 C s
41 4.051186 2 C py 105 -3.438104 4 C s
101 3.107205 4 C s 46 2.955599 2 C pz
64 -2.919622 3 Cl s 119 2.633531 4 C dxx
80 -2.495505 3 Cl s 10 -2.453023 1 C s
Vector 94 Occ=0.000000D+00 E= 1.218114D+00
MO Center= -1.8D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.797910 2 C s 39 3.693303 2 C s
14 3.478176 1 C s 10 -2.797859 1 C s
42 2.412431 2 C pz 64 -2.140180 3 Cl s
35 -1.752259 2 C s 101 -1.558753 4 C s
121 1.423244 4 C dxz 6 1.404468 1 C s
Vector 95 Occ=0.000000D+00 E= 1.237083D+00
MO Center= -5.0D-01, -7.2D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.117929 4 C s 43 -4.006418 2 C s
101 -3.799755 4 C s 10 -2.868608 1 C s
119 -2.724292 4 C dxx 46 -2.671470 2 C pz
124 -2.650881 4 C dzz 80 1.693048 3 Cl s
122 -1.676973 4 C dyy 12 -1.661404 1 C py
Vector 96 Occ=0.000000D+00 E= 1.269268D+00
MO Center= -3.4D-01, -8.3D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.634855 2 C s 105 -9.993877 4 C s
39 9.867073 2 C s 14 -4.438283 1 C s
107 -4.045787 4 C py 10 -3.750792 1 C s
64 -2.513895 3 Cl s 101 2.469028 4 C s
80 -2.379883 3 Cl s 42 2.260374 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284545D+00
MO Center= -6.8D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.078023 1 C s 105 -3.978486 4 C s
11 3.757242 1 C px 109 3.690175 4 C s
6 -3.304896 1 C s 29 -3.092858 1 C dzz
40 2.763544 2 C px 27 -2.408628 1 C dyy
43 -2.104088 2 C s 157 -1.768025 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319681D+00
MO Center= -3.7D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.380160 2 C px 43 -4.333027 2 C s
10 3.332383 1 C s 109 3.132569 4 C s
11 2.466693 1 C px 24 2.043345 1 C dxx
107 -1.837942 4 C py 127 -1.802627 5 H s
110 -1.722895 4 C px 105 -1.671615 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340099D+00
MO Center= -9.1D-01, -4.9D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.881029 4 C s 41 3.643694 2 C py
109 -3.234425 4 C s 10 -2.653515 1 C s
64 -2.554898 3 Cl s 107 2.542460 4 C py
80 2.212617 3 Cl s 106 -1.960326 4 C px
44 1.839163 2 C px 14 1.745398 1 C s
Vector 100 Occ=0.000000D+00 E= 1.345461D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.912428 2 C s 39 -7.047540 2 C s
109 -5.657417 4 C s 14 -3.950198 1 C s
35 3.095951 2 C s 58 2.993451 2 C dzz
105 2.120882 4 C s 53 1.822711 2 C dxx
11 -1.654472 1 C px 40 1.644087 2 C px
Vector 101 Occ=0.000000D+00 E= 1.386816D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.668581 1 C s 40 -2.790441 2 C px
39 -2.571137 2 C s 119 2.359310 4 C dxx
136 -2.203683 6 H s 10 -2.098750 1 C s
101 2.079295 4 C s 43 -1.743108 2 C s
122 1.619056 4 C dyy 11 1.553570 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404309D+00
MO Center= -3.3D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.491405 1 C s 39 3.293833 2 C s
6 -3.125231 1 C s 24 -2.717220 1 C dxx
40 -2.223552 2 C px 43 -2.186966 2 C s
27 -2.031453 1 C dyy 146 1.999682 7 H s
29 -1.771554 1 C dzz 57 -1.685900 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433372D+00
MO Center= -7.5D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.505823 2 C s 10 -3.095850 1 C s
146 -3.064900 7 H s 39 -2.629098 2 C s
101 2.485489 4 C s 27 2.449375 1 C dyy
6 2.370105 1 C s 80 -2.373514 3 Cl s
119 2.337400 4 C dxx 41 2.217291 2 C py
Vector 104 Occ=0.000000D+00 E= 1.455993D+00
MO Center= -1.2D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.311453 2 C s 39 -6.740077 2 C s
109 -3.526757 4 C s 40 3.226955 2 C px
56 2.940467 2 C dyy 14 -2.868292 1 C s
6 2.658456 1 C s 35 2.654334 2 C s
24 2.543956 1 C dxx 29 2.532158 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477879D+00
MO Center= -4.3D-01, -1.6D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.273530 2 C s 109 -7.284057 4 C s
39 5.946253 2 C s 177 -3.857173 10 H s
14 -3.619741 1 C s 80 -3.124297 3 Cl s
10 -2.236892 1 C s 28 -1.810667 1 C dyz
26 1.446639 1 C dxz 111 -1.438514 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494502D+00
MO Center= -4.3D-03, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.982711 2 C s 43 -7.142442 2 C s
109 5.646308 4 C s 10 -3.841067 1 C s
105 -3.134535 4 C s 35 -3.101798 2 C s
137 -2.515075 6 H s 53 -2.191673 2 C dxx
106 2.134212 4 C px 167 2.055105 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500045D+00
MO Center= -6.7D-01, -8.2D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.304329 4 C s 156 3.441012 8 H s
109 -3.217630 4 C s 166 -2.937097 9 H s
13 -2.846506 1 C pz 126 2.708503 5 H s
28 2.612734 1 C dyz 176 -2.524860 10 H s
122 -2.288585 4 C dyy 101 -1.953771 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514016D+00
MO Center= -7.2D-01, -3.7D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.198977 1 C s 6 -5.347880 1 C s
29 -4.874163 1 C dzz 14 -4.002429 1 C s
166 3.446579 9 H s 27 -3.399056 1 C dyy
24 -3.357084 1 C dxx 39 -3.371967 2 C s
156 2.790568 8 H s 12 2.247261 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536845D+00
MO Center= -7.8D-02, -1.2D+00, -6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.987119 2 C s 39 -7.986534 2 C s
10 6.932583 1 C s 35 3.576586 2 C s
6 -3.444738 1 C s 80 -3.246009 3 Cl s
105 3.159502 4 C s 58 3.079175 2 C dzz
14 -3.007717 1 C s 56 2.955824 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585285D+00
MO Center= -3.3D-01, -6.3D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.123783 4 C s 109 -6.824060 4 C s
39 -6.299439 2 C s 43 6.151276 2 C s
10 4.048508 1 C s 14 2.816197 1 C s
124 -2.610225 4 C dzz 157 -2.486663 8 H s
26 -2.456569 1 C dxz 53 2.403378 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598347D+00
MO Center= -5.7D-01, -5.8D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.583223 2 C s 10 -7.261810 1 C s
43 -4.721616 2 C s 109 3.760451 4 C s
56 -3.247171 2 C dyy 35 -3.036582 2 C s
58 -2.946811 2 C dzz 53 -2.592523 2 C dxx
167 2.111791 9 H s 64 1.960747 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622274D+00
MO Center= -8.3D-01, -4.2D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.800880 2 C s 105 -7.067460 4 C s
10 5.963356 1 C s 39 3.129102 2 C s
176 -2.956640 10 H s 55 -2.684902 2 C dxz
80 -2.626728 3 Cl s 177 -2.498468 10 H s
157 -2.455466 8 H s 26 -2.412366 1 C dxz
Vector 113 Occ=0.000000D+00 E= 1.634698D+00
MO Center= -9.8D-01, -3.5D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.291199 2 C s 14 10.208140 1 C s
43 -9.149349 2 C s 35 -5.777222 2 C s
58 -4.726377 2 C dzz 176 4.429079 10 H s
105 -3.899874 4 C s 6 3.616882 1 C s
56 -3.613122 2 C dyy 53 -3.209529 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.733729D+00
MO Center= -2.9D-01, -7.8D-01, -7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.803910 3 Cl s 136 -5.241234 6 H s
10 4.471203 1 C s 109 4.378175 4 C s
119 4.340881 4 C dxx 6 -3.520212 1 C s
27 -3.357248 1 C dyy 101 2.876933 4 C s
176 2.880447 10 H s 43 -2.834765 2 C s
Vector 115 Occ=0.000000D+00 E= 1.764427D+00
MO Center= -1.2D-01, -4.4D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.127377 3 Cl s 43 4.862284 2 C s
14 4.809985 1 C s 64 4.477714 3 Cl s
126 -4.348464 5 H s 6 3.397645 1 C s
54 3.350903 2 C dxy 101 3.174496 4 C s
123 -3.090954 4 C dyz 53 -2.696444 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.833533D+00
MO Center= 2.7D-01, 3.2D-01, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.308879 3 Cl s 39 -5.847208 2 C s
80 -5.012992 3 Cl s 90 -4.325021 3 Cl dxx
93 -4.312838 3 Cl dyy 95 -4.324752 3 Cl dzz
35 3.063220 2 C s 53 2.957348 2 C dxx
136 2.655794 6 H s 101 -2.603524 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357140D+00
MO Center= 3.6D-01, 8.4D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.063267 4 C s 14 -1.637116 1 C s
74 -1.618115 3 Cl px 71 1.451427 3 Cl px
75 1.238450 3 Cl py 43 -1.222805 2 C s
72 -1.119261 3 Cl py 77 0.948915 3 Cl px
78 -0.801894 3 Cl py 44 -0.722060 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372755D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.540686 2 C s 39 -2.668485 2 C s
76 1.583210 3 Cl pz 73 -1.424176 3 Cl pz
80 -1.247815 3 Cl s 74 -1.215345 3 Cl px
109 -1.207102 4 C s 14 -1.130697 1 C s
10 1.076636 1 C s 71 1.077275 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458132D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.300083 2 C s 39 2.929721 2 C s
14 -2.238383 1 C s 10 -1.837994 1 C s
105 -1.816792 4 C s 109 -1.493085 4 C s
85 1.155810 3 Cl dxy 6 0.831461 1 C s
86 -0.783126 3 Cl dxz 176 -0.774173 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478596D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.211290 2 C s 105 -1.953649 4 C s
109 -1.719824 4 C s 10 1.651704 1 C s
14 1.205921 1 C s 80 -1.116585 3 Cl s
46 0.911749 2 C pz 107 -0.897895 4 C py
40 0.818445 2 C px 86 -0.797466 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492739D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.058110 3 Cl s 75 1.557352 3 Cl py
109 -1.370963 4 C s 42 1.340523 2 C pz
76 1.268253 3 Cl pz 72 -1.173630 3 Cl py
39 1.157361 2 C s 45 -1.087295 2 C py
73 -0.934456 3 Cl pz 46 -0.871640 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542721D+00
MO Center= 6.4D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.881161 2 C s 40 -1.549411 2 C px
10 -1.518744 1 C s 101 1.101078 4 C s
86 1.094314 3 Cl dxz 156 1.096740 8 H s
43 1.033783 2 C s 126 -1.027772 5 H s
136 -1.026429 6 H s 146 0.931000 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589199D+00
MO Center= 3.8D-01, 6.7D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.106850 2 C s 14 -2.798039 1 C s
39 -2.784849 2 C s 109 -1.824745 4 C s
41 1.209327 2 C py 46 -1.155123 2 C pz
177 -0.937213 10 H s 80 0.917347 3 Cl s
105 0.902037 4 C s 126 -0.875972 5 H s
Vector 124 Occ=0.000000D+00 E= 2.648983D+00
MO Center= -1.0D+00, -1.9D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.898336 2 C s 176 2.738449 10 H s
39 -2.643693 2 C s 146 -2.651906 7 H s
109 -2.314387 4 C s 156 2.195837 8 H s
13 -1.954914 1 C pz 42 1.690630 2 C pz
166 -1.472813 9 H s 14 -1.423119 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739002D+00
MO Center= 1.9D-01, 1.9D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.531497 3 Cl s 43 -3.823512 2 C s
39 -3.179316 2 C s 14 2.007625 1 C s
136 -1.834478 6 H s 94 1.414483 3 Cl dyz
90 -1.349598 3 Cl dxx 166 1.335671 9 H s
42 -1.305809 2 C pz 88 -1.163645 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754141D+00
MO Center= -2.4D-01, -4.8D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.447558 3 Cl s 109 4.277011 4 C s
166 -2.868307 9 H s 136 2.758053 6 H s
43 -2.628533 2 C s 39 -1.502398 2 C s
41 -1.483902 2 C py 45 1.459242 2 C py
63 -1.408996 3 Cl s 90 -1.205235 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.792594D+00
MO Center= 1.2D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.118859 5 H s 109 2.300975 4 C s
101 -1.613859 4 C s 128 -1.475517 5 H s
125 -1.316270 5 H s 43 -1.283086 2 C s
108 -1.260762 4 C pz 14 1.243498 1 C s
110 -1.089024 4 C px 119 -1.082369 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.859117D+00
MO Center= -2.8D-01, -4.5D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.026311 7 H s 136 2.873850 6 H s
43 2.842403 2 C s 14 -2.576157 1 C s
12 1.791267 1 C py 106 -1.716452 4 C px
39 -1.571438 2 C s 10 1.380780 1 C s
110 1.147494 4 C px 148 1.061596 7 H s
Vector 129 Occ=0.000000D+00 E= 2.891133D+00
MO Center= 2.7D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.983052 10 H s 10 -2.296609 1 C s
14 1.609916 1 C s 166 1.595682 9 H s
126 -1.308083 5 H s 104 1.193204 4 C pz
40 -1.145486 2 C px 136 1.009367 6 H s
57 0.914084 2 C dyz 184 0.884091 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939037D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.336316 10 H s 156 -2.306415 8 H s
136 -2.064046 6 H s 42 2.033601 2 C pz
35 -1.650122 2 C s 41 -1.592730 2 C py
106 1.585971 4 C px 178 -1.465483 10 H s
46 -1.341305 2 C pz 105 -1.343924 4 C s
Vector 131 Occ=0.000000D+00 E= 2.990672D+00
MO Center= -4.1D-01, -9.1D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.265178 1 C s 43 -5.204741 2 C s
166 2.817782 9 H s 156 2.124980 8 H s
126 1.958891 5 H s 101 -1.945223 4 C s
109 1.924892 4 C s 136 1.882060 6 H s
6 -1.840529 1 C s 146 1.609102 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047986D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.783274 8 H s 10 2.680323 1 C s
126 1.895203 5 H s 166 -1.467878 9 H s
105 -1.324353 4 C s 106 0.997996 4 C px
43 0.966960 2 C s 164 0.923636 8 H pz
123 0.900683 4 C dyz 36 0.880616 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155056D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.537261 7 H s 136 1.684049 6 H s
10 -1.500784 1 C s 43 -1.378963 2 C s
12 -1.238436 1 C py 105 -1.116341 4 C s
109 1.070779 4 C s 25 0.778993 1 C dxy
120 0.764979 4 C dxy 8 -0.716614 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211006D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.669994 2 C s 166 -2.294859 9 H s
156 1.386122 8 H s 28 1.323566 1 C dyz
13 -1.272620 1 C pz 176 1.202175 10 H s
26 1.099600 1 C dxz 80 -0.984176 3 Cl s
42 0.896789 2 C pz 17 0.871942 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.250584D+00
MO Center= -9.8D-01, -4.0D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.397385 2 C s 109 -1.803598 4 C s
156 1.586186 8 H s 14 -1.411528 1 C s
39 -1.350363 2 C s 146 -1.148053 7 H s
26 0.969541 1 C dxz 126 0.962870 5 H s
58 0.880923 2 C dzz 176 -0.847172 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332772D+00
MO Center= 1.7D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.124312 1 C s 43 -2.082250 2 C s
126 -1.597642 5 H s 146 -1.169366 7 H s
121 -1.127204 4 C dxz 115 1.042129 4 C dxz
166 -1.023102 9 H s 105 0.960983 4 C s
119 -0.838792 4 C dxx 176 -0.828284 10 H s
Vector 137 Occ=0.000000D+00 E= 3.351136D+00
MO Center= 3.3D-01, -1.5D+00, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.250718 1 C s 39 -1.917757 2 C s
120 -1.806683 4 C dxy 40 1.419454 2 C px
109 1.119315 4 C s 114 1.108415 4 C dxy
123 1.020704 4 C dyz 106 -0.963513 4 C px
127 -0.968002 5 H s 126 0.904645 5 H s
Vector 138 Occ=0.000000D+00 E= 3.385214D+00
MO Center= 7.6D-03, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.900345 2 C s 109 -2.297504 4 C s
35 1.866313 2 C s 41 -1.763523 2 C py
53 1.674270 2 C dxx 64 1.621489 3 Cl s
40 -1.519780 2 C px 101 -1.523695 4 C s
126 1.477728 5 H s 10 -1.468081 1 C s
Vector 139 Occ=0.000000D+00 E= 3.423325D+00
MO Center= -7.3D-01, -5.0D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.947566 1 C s 39 -3.539183 2 C s
11 2.547880 1 C px 6 -2.415704 1 C s
40 2.002565 2 C px 43 -2.009632 2 C s
146 1.919011 7 H s 109 1.878506 4 C s
29 -1.832606 1 C dzz 27 -1.786882 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.445637D+00
MO Center= 1.1D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.143169 4 C s 10 -2.091199 1 C s
39 -1.592125 2 C s 109 -1.417558 4 C s
42 -1.298155 2 C pz 137 1.285371 6 H s
126 -1.087248 5 H s 110 -0.976416 4 C px
136 -0.939821 6 H s 138 0.869270 6 H s
Vector 141 Occ=0.000000D+00 E= 3.490512D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.297957 4 C s 6 1.234385 1 C s
27 1.084871 1 C dyy 146 -1.058837 7 H s
53 -1.051762 2 C dxx 43 -0.995865 2 C s
156 -0.928830 8 H s 105 0.883226 4 C s
24 0.830858 1 C dxx 35 -0.820401 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516024D+00
MO Center= -5.9D-01, -6.3D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.394302 2 C pz 43 -2.382641 2 C s
109 2.027967 4 C s 176 1.877038 10 H s
101 -1.585863 4 C s 41 -1.572746 2 C py
136 1.488823 6 H s 40 1.415011 2 C px
11 1.334875 1 C px 10 1.266046 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530619D+00
MO Center= -5.0D-01, -5.0D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.190706 2 C s 10 -3.310266 1 C s
40 -2.798646 2 C px 43 -2.318404 2 C s
11 -2.187970 1 C px 14 1.582468 1 C s
105 -1.408569 4 C s 24 -1.275886 1 C dxx
26 -1.197980 1 C dxz 36 -1.136145 2 C px
Vector 144 Occ=0.000000D+00 E= 3.541463D+00
MO Center= -7.2D-01, -4.8D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.729552 2 C py 136 -1.467993 6 H s
57 1.449508 2 C dyz 43 1.431714 2 C s
25 -1.399213 1 C dxy 12 -1.310396 1 C py
101 1.300711 4 C s 28 1.080845 1 C dyz
13 -0.947858 1 C pz 42 0.929330 2 C pz
Vector 145 Occ=0.000000D+00 E= 3.569372D+00
MO Center= -8.3D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 1.993988 8 H s 57 1.770143 2 C dyz
105 -1.738829 4 C s 9 -1.728912 1 C pz
10 1.290116 1 C s 109 1.239103 4 C s
176 1.215637 10 H s 126 -1.043116 5 H s
40 1.011361 2 C px 41 -0.993986 2 C py
Vector 146 Occ=0.000000D+00 E= 3.597004D+00
MO Center= -1.7D-01, -5.7D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.220440 2 C s 109 2.970165 4 C s
43 -2.714252 2 C s 105 -1.997106 4 C s
176 1.716163 10 H s 41 -1.640312 2 C py
42 1.551632 2 C pz 58 -1.518022 2 C dzz
54 1.413960 2 C dxy 106 1.335212 4 C px
Vector 147 Occ=0.000000D+00 E= 3.649591D+00
MO Center= -2.1D-01, -5.0D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.917156 2 C s 105 -2.785771 4 C s
55 2.744828 2 C dxz 176 2.628641 10 H s
156 2.239521 8 H s 109 2.068773 4 C s
54 -1.751952 2 C dxy 6 -1.702410 1 C s
107 -1.618524 4 C py 166 1.519930 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669141D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.698630 2 C s 105 -3.249384 4 C s
39 2.794281 2 C s 6 2.551953 1 C s
176 -2.493015 10 H s 14 -2.456590 1 C s
107 -2.387688 4 C py 40 2.287059 2 C px
35 1.899894 2 C s 146 -1.900220 7 H s
Vector 149 Occ=0.000000D+00 E= 3.692003D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.077263 8 H s 9 2.899550 1 C pz
166 2.718174 9 H s 13 2.313588 1 C pz
28 -2.226052 1 C dyz 176 2.104155 10 H s
39 2.056509 2 C s 57 1.901778 2 C dyz
43 1.797355 2 C s 105 -1.803972 4 C s
Vector 150 Occ=0.000000D+00 E= 3.712958D+00
MO Center= -8.3D-01, -4.8D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.152166 7 H s 8 -2.723121 1 C py
126 -2.567379 5 H s 43 2.430009 2 C s
166 -2.417539 9 H s 12 -1.981905 1 C py
55 1.659896 2 C dxz 25 1.529987 1 C dxy
28 1.495683 1 C dyz 109 -1.429097 4 C s
Vector 151 Occ=0.000000D+00 E= 3.734757D+00
MO Center= -2.3D-01, -7.0D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.147165 2 C s 14 -3.524443 1 C s
109 -3.135240 4 C s 101 3.026582 4 C s
136 -2.901880 6 H s 119 2.619403 4 C dxx
126 -2.269338 5 H s 176 -2.013088 10 H s
58 1.805245 2 C dzz 54 1.623466 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.810783D+00
MO Center= -1.4D+00, -5.5D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.323015 7 H s 120 -1.246838 4 C dxy
54 -1.192807 2 C dxy 136 -1.107266 6 H s
102 1.048973 4 C px 126 0.950967 5 H s
119 0.823148 4 C dxx 123 0.818693 4 C dyz
8 -0.710673 1 C py 27 -0.682214 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.848174D+00
MO Center= -4.8D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.673981 6 H s 102 2.453542 4 C px
120 -2.119762 4 C dxy 146 1.913271 7 H s
123 1.791647 4 C dyz 126 1.692104 5 H s
119 1.646462 4 C dxx 109 -1.513625 4 C s
39 -1.403795 2 C s 54 -1.259602 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.947532D+00
MO Center= -5.5D-01, -1.1D+00, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.551918 2 C s 136 0.960082 6 H s
39 0.908198 2 C s 25 -0.857499 1 C dxy
176 -0.844806 10 H s 102 -0.764038 4 C px
119 -0.725769 4 C dxx 14 -0.672422 1 C s
8 0.651988 1 C py 105 -0.561151 4 C s
Vector 155 Occ=0.000000D+00 E= 3.978799D+00
MO Center= -7.2D-01, -6.5D-01, -6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.769362 1 C s 109 -1.566985 4 C s
11 -1.476496 1 C px 136 -1.178336 6 H s
157 -1.141763 8 H s 57 1.126745 2 C dyz
105 1.120595 4 C s 40 -1.099559 2 C px
46 1.085119 2 C pz 110 1.060584 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005447D+00
MO Center= 7.1D-01, -1.8D+00, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.970354 2 C s 39 1.592294 2 C s
109 -1.053154 4 C s 10 -0.976368 1 C s
80 -0.966807 3 Cl s 64 -0.886855 3 Cl s
141 0.837271 6 H pz 144 -0.735293 6 H pz
108 0.626323 4 C pz 127 -0.604552 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021388D+00
MO Center= 3.0D-01, -1.6D+00, 4.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875441 2 C s 14 -1.229267 1 C s
39 -0.983630 2 C s 80 -0.977071 3 Cl s
121 -0.880508 4 C dxz 44 -0.716034 2 C px
109 -0.636189 4 C s 120 -0.591245 4 C dxy
136 -0.591740 6 H s 131 0.577282 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.043816D+00
MO Center= -6.8D-01, -5.7D-01, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.200259 2 C pz 136 1.095795 6 H s
176 1.071870 10 H s 105 -0.855952 4 C s
177 0.836717 10 H s 46 0.795278 2 C pz
119 -0.791020 4 C dxx 39 0.737591 2 C s
64 -0.723884 3 Cl s 35 -0.704492 2 C s
Vector 159 Occ=0.000000D+00 E= 4.059927D+00
MO Center= -1.1D+00, -5.8D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.383983 1 C s 43 -2.177306 2 C s
11 -1.174451 1 C px 39 -1.133563 2 C s
105 1.045899 4 C s 44 1.029952 2 C px
147 -0.868385 7 H s 64 0.859088 3 Cl s
126 -0.859793 5 H s 106 -0.810280 4 C px
Vector 160 Occ=0.000000D+00 E= 4.097808D+00
MO Center= -3.1D-01, -7.8D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.015123 2 C s 39 -1.496075 2 C s
41 1.464621 2 C py 105 1.153809 4 C s
40 1.101309 2 C px 14 -1.051791 1 C s
136 -0.945102 6 H s 166 0.825764 9 H s
64 -0.817686 3 Cl s 119 0.769095 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118079D+00
MO Center= -6.7D-01, -7.6D-01, -6.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.837229 2 C s 105 -1.252951 4 C s
14 1.024144 1 C s 13 0.974150 1 C pz
43 -0.919783 2 C s 107 -0.911291 4 C py
101 0.789656 4 C s 151 0.677731 7 H pz
154 -0.669607 7 H pz 157 -0.651898 8 H s
Vector 162 Occ=0.000000D+00 E= 4.136846D+00
MO Center= -1.6D-01, -9.5D-02, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.170211 4 C s 41 1.435406 2 C py
42 -1.074584 2 C pz 10 -1.016825 1 C s
39 -1.004271 2 C s 182 0.978615 10 H px
179 -0.928045 10 H px 40 -0.919744 2 C px
107 0.913248 4 C py 36 0.755229 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148344D+00
MO Center= -1.4D+00, -3.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.051425 1 C py 28 0.825854 1 C dyz
163 -0.809497 8 H py 43 0.805121 2 C s
160 0.799157 8 H py 39 -0.793671 2 C s
41 -0.790883 2 C py 10 0.786690 1 C s
13 0.778777 1 C pz 40 0.733917 2 C px
Vector 164 Occ=0.000000D+00 E= 4.195163D+00
MO Center= -5.3D-01, -1.3D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.962717 2 C s 105 -2.324024 4 C s
107 -1.479070 4 C py 10 -1.340651 1 C s
106 1.111832 4 C px 12 1.039225 1 C py
35 -0.937282 2 C s 41 -0.941373 2 C py
40 -0.799272 2 C px 43 0.749174 2 C s
Vector 165 Occ=0.000000D+00 E= 4.288485D+00
MO Center= -8.8D-01, -7.8D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.562122 2 C s 10 -2.325769 1 C s
105 -2.304351 4 C s 11 -1.471659 1 C px
126 1.295621 5 H s 121 1.146449 4 C dxz
103 0.973464 4 C py 40 0.888628 2 C px
14 -0.760656 1 C s 55 -0.748855 2 C dxz
Vector 166 Occ=0.000000D+00 E= 4.308024D+00
MO Center= -8.1D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.628948 2 C s 39 2.765876 2 C s
136 2.192399 6 H s 109 -2.065467 4 C s
64 -1.911705 3 Cl s 105 -1.812918 4 C s
14 1.730767 1 C s 119 -1.479863 4 C dxx
146 -1.227819 7 H s 126 1.188847 5 H s
Vector 167 Occ=0.000000D+00 E= 4.568763D+00
MO Center= -2.6D-01, -6.8D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.231029 2 C s 64 3.634525 3 Cl s
80 -3.490945 3 Cl s 14 2.467422 1 C s
63 2.146849 3 Cl s 93 -1.454567 3 Cl dyy
95 -1.422651 3 Cl dzz 90 -1.380827 3 Cl dxx
62 -1.184248 3 Cl s 177 -1.081494 10 H s
Vector 168 Occ=0.000000D+00 E= 4.609466D+00
MO Center= 4.1D-01, 7.1D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.727361 3 Cl s 63 6.577147 3 Cl s
90 -4.161159 3 Cl dxx 93 -4.095669 3 Cl dyy
95 -4.081456 3 Cl dzz 43 -3.849780 2 C s
109 3.670728 4 C s 62 -3.548797 3 Cl s
84 -3.081249 3 Cl dxx 87 -3.091531 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838614D+00
MO Center= -2.2D-01, -8.1D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.723402 2 C s 36 -1.544662 2 C px
7 -1.359972 1 C px 80 -1.257397 3 Cl s
40 -1.074678 2 C px 64 0.997634 3 Cl s
39 -0.953188 2 C s 24 -0.925368 1 C dxx
14 -0.913812 1 C s 6 -0.903869 1 C s
Vector 170 Occ=0.000000D+00 E= 4.969614D+00
MO Center= 1.5D-02, -9.4D-01, -4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.769668 2 C s 14 -1.840286 1 C s
103 -1.223054 4 C py 109 -1.158375 4 C s
37 -1.115174 2 C py 56 0.951890 2 C dyy
101 -0.940403 4 C s 38 0.931170 2 C pz
10 0.856822 1 C s 177 -0.839688 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999487D+00
MO Center= 2.4D-01, -1.2D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.157735 4 C px 102 1.076396 4 C px
137 1.068391 6 H s 46 -0.967328 2 C pz
139 0.875055 6 H px 138 0.770718 6 H s
156 -0.700834 8 H s 127 -0.694312 5 H s
178 -0.688962 10 H s 9 0.673513 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035670D+00
MO Center= -1.4D+00, -6.7D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.281186 9 H s 109 -1.167649 4 C s
22 -1.125431 1 C dyz 9 1.113767 1 C pz
126 -1.091953 5 H s 8 0.996422 1 C py
64 -0.999340 3 Cl s 176 0.864144 10 H s
55 0.858703 2 C dxz 57 0.688648 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.049897D+00
MO Center= -1.3D+00, -2.6D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.605892 2 C s 109 -2.229869 4 C s
8 1.201764 1 C py 146 -1.197164 7 H s
54 1.038752 2 C dxy 9 -0.924432 1 C pz
14 -0.858077 1 C s 39 -0.838869 2 C s
150 0.792647 7 H py 156 0.756143 8 H s
Vector 174 Occ=0.000000D+00 E= 8.710691D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.046771 2 C s 101 5.371281 4 C s
43 -4.220801 2 C s 35 3.903239 2 C s
105 3.444163 4 C s 113 -2.346068 4 C dxx
116 -2.357797 4 C dyy 118 -2.340880 4 C dzz
50 -2.268786 2 C dyy 47 -2.242472 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794826D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.136733 1 C s 6 5.907350 1 C s
39 3.511383 2 C s 105 -3.131012 4 C s
18 -2.828273 1 C dxx 21 -2.823798 1 C dyy
23 -2.831661 1 C dzz 27 -2.282070 1 C dyy
24 -2.225133 1 C dxx 35 2.197976 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840733D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.591140 2 C s 105 -5.088313 4 C s
10 -4.726049 1 C s 101 -3.833667 4 C s
35 3.560702 2 C s 6 -2.855729 1 C s
52 -2.016617 2 C dzz 50 -1.985848 2 C dyy
58 -1.985356 2 C dzz 47 -1.957574 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441571D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.017881 3 Cl s 63 4.807209 3 Cl s
61 -3.153931 3 Cl s 84 -2.579889 3 Cl dxx
87 -2.582648 3 Cl dyy 89 -2.582294 3 Cl dzz
90 -2.007760 3 Cl dxx 93 -1.993933 3 Cl dyy
95 -1.994052 3 Cl dzz 80 -1.469637 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613587D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.517502 3 Cl pz 67 -2.495944 3 Cl pz
69 2.360197 3 Cl py 66 2.339747 3 Cl py
73 1.794186 3 Cl pz 43 -1.778755 2 C s
72 -1.679164 3 Cl py 109 1.174035 4 C s
76 -0.982473 3 Cl pz 75 0.916474 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615951D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.244790 3 Cl px 65 3.217475 3 Cl px
71 -2.313551 3 Cl px 74 1.267661 3 Cl px
70 -0.957435 3 Cl pz 67 -0.949479 3 Cl pz
69 -0.723163 3 Cl py 66 -0.717132 3 Cl py
73 0.684380 3 Cl pz 77 -0.591766 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722932D+01
MO Center= 4.8D-01, 9.4D-01, 7.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.495569 3 Cl py 69 2.492035 3 Cl py
67 2.236140 3 Cl pz 70 2.232700 3 Cl pz
39 2.021046 2 C s 72 -1.935818 3 Cl py
73 -1.737723 3 Cl pz 75 1.397871 3 Cl py
43 -1.384594 2 C s 76 1.263436 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463150D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.868854 4 C s 39 5.627992 2 C s
101 5.603196 4 C s 97 -3.947189 4 C s
43 -3.641871 2 C s 116 -2.398562 4 C dyy
118 -2.388954 4 C dzz 14 2.363865 1 C s
113 -2.364186 4 C dxx 96 2.242284 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496870D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348935 1 C s 6 5.394315 1 C s
2 -4.070462 1 C s 39 3.989814 2 C s
105 -3.288138 4 C s 18 -2.487856 1 C dxx
24 -2.495040 1 C dxx 21 -2.456942 1 C dyy
23 -2.468163 1 C dzz 27 -2.414741 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535864D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.090056 2 C s 10 -5.622585 1 C s
105 -4.795340 4 C s 35 3.913915 2 C s
31 -3.777474 2 C s 43 -3.540232 2 C s
58 -2.913962 2 C dzz 53 -2.776704 2 C dxx
56 -2.783027 2 C dyy 109 2.677543 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214181D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764378 3 Cl s
59 -1.555374 3 Cl s 64 1.152213 3 Cl s
63 1.091855 3 Cl s 62 0.778592 3 Cl s
84 -0.619318 3 Cl dxx 87 -0.619852 3 Cl dyy
89 -0.619783 3 Cl dzz 90 -0.455693 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.985 0.964 0.993 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.994 0.989 0.974 0.983 0.744 0.698 0.983 0.885
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.865 0.892 0.896 0.666 0.596 0.578 0.875 0.629 0.950 0.716
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.678 0.941 0.931 0.883 0.993 0.974 0.988 0.990 0.966 0.920
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.940 0.992 0.967 0.969 0.994 0.993 0.983 0.993 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.986 0.950 0.941 0.927 0.985 0.841 0.835 0.841 0.819 0.723
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.745 0.985 0.976 0.794 0.793 0.971 0.984 0.997 0.997 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 0.990 0.994 0.985 0.971 0.957 0.994 0.976 0.968 0.990 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 0.993 0.996 0.994 0.986 0.990 0.991 0.996 0.992 0.944 0.943
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 0.998 0.997 0.994 0.998 0.903 0.912 0.944 0.941 0.940
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.929 0.965 0.980 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.992 0.990 0.978 0.810 0.804 0.969
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.970 0.960 0.961 0.963 0.883 0.905 0.930
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.843 0.925 0.965 0.938 0.944 0.934 0.849 0.876 0.981 0.955
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.957 0.993 0.991 0.985 0.720 0.988 0.737 0.964 0.990 0.953
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.927 0.982 0.973 0.972 0.794 0.795 0.967 0.977 0.976 0.746
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.747 0.939 0.954 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.01939168 y = 0.06790035 z = 0.22158860
moments of inertia (a.u.)
------------------
377.447454954760 -38.301456292645 -87.453344421944
-38.301456292645 306.867904928840 -112.201997613243
-87.453344421944 -112.201997613243 465.405843277387
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.300075 0.986806 1.962269 -3.249150
1 0 1 0 -0.624004 2.359084 -0.150865 -2.832223
1 0 0 1 -0.553852 -2.721722 -2.931980 5.099850
2 2 0 0 -23.802482 -74.243170 -72.485093 122.925781
2 1 1 0 -0.593494 -7.364322 -9.647688 16.418517
2 1 0 1 -0.437752 -23.803878 -23.580567 46.946693
2 0 2 0 -24.782178 -92.726282 -82.418037 150.362140
2 0 1 1 -0.941908 -29.138393 -26.928825 55.125310
2 0 0 2 -24.601119 -45.580269 -43.467447 64.446597
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.943877 -0.576470 -1.035621 0.000130 -0.000339 -0.000021
2 C -0.084513 -0.565960 -0.959948 -0.000185 -0.000603 -0.000315
3 Cl 0.925745 1.831398 1.421039 0.000208 0.000156 0.000426
4 C 1.055724 -2.986665 -0.258627 -0.000371 0.000225 0.000437
5 H 0.074953 -4.231786 1.025766 0.000206 -0.000046 -0.000264
6 H 3.010618 -3.364528 -0.693639 0.000035 0.000106 -0.000189
7 H -3.675337 1.283043 -1.520609 -0.000167 -0.000026 -0.000107
8 H -3.700653 -1.120253 0.800751 -0.000036 0.000443 0.000195
9 H -3.582499 -1.935521 -2.449237 0.000023 0.000007 -0.000107
10 H 0.722105 0.177626 -2.695674 0.000155 0.000076 -0.000056
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.80 |
----------------------------------------
| WALL | 0.06 | 35.79 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -578.04844541 -7.0D-06 0.00045 0.00013 0.00598 0.01358 4765.8
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 1.51365 0.00005
2 Stretch 1 7 1.08810 0.00006
3 Stretch 1 8 1.08973 0.00007
4 Stretch 1 9 1.09133 0.00006
5 Stretch 2 3 1.86621 0.00045
6 Stretch 2 4 1.46380 -0.00031
7 Stretch 2 10 1.08659 0.00014
8 Stretch 4 5 1.07956 -0.00024
9 Stretch 4 6 1.07849 0.00005
10 Bend 1 2 3 107.86188 0.00003
11 Bend 1 2 4 114.55392 0.00015
12 Bend 1 2 10 111.81774 -0.00000
13 Bend 2 1 7 111.00937 0.00010
14 Bend 2 1 8 110.16600 -0.00000
15 Bend 2 1 9 109.27525 -0.00003
16 Bend 2 4 5 119.70636 0.00021
17 Bend 2 4 6 120.23314 -0.00020
18 Bend 3 2 4 107.79617 -0.00011
19 Bend 3 2 10 102.23979 0.00003
20 Bend 4 2 10 111.67188 -0.00011
21 Bend 5 4 6 118.83975 -0.00000
22 Bend 7 1 8 108.56649 -0.00010
23 Bend 7 1 9 108.91229 -0.00006
24 Bend 8 1 9 108.87082 0.00009
25 Torsion 1 2 4 5 -31.71001 0.00003
26 Torsion 1 2 4 6 161.05682 -0.00004
27 Torsion 3 2 1 7 58.55111 0.00008
28 Torsion 3 2 1 8 -61.74032 0.00014
29 Torsion 3 2 1 9 178.69195 0.00004
30 Torsion 3 2 4 5 88.34384 0.00008
31 Torsion 3 2 4 6 -78.88933 0.00001
32 Torsion 4 2 1 7 178.56841 0.00005
33 Torsion 4 2 1 8 58.27698 0.00011
34 Torsion 4 2 1 9 -61.29075 0.00001
35 Torsion 5 4 2 10 -160.11625 -0.00000
36 Torsion 6 4 2 10 32.65058 -0.00007
37 Torsion 7 1 2 10 -53.09883 0.00002
38 Torsion 8 1 2 10 -173.39026 0.00009
39 Torsion 9 1 2 10 67.04201 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4763.7
Time prior to 1st pass: 4763.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484481100 -7.34D+02 1.48D-05 2.39D-06 4786.2
1.24D-05 2.24D-06
d= 0,ls=0.0,diis 2 -578.0484498587 -1.75D-06 3.37D-06 8.54D-08 4808.6
2.65D-06 8.66D-08
d= 0,ls=0.0,diis 3 -578.0484499611 -1.02D-07 1.48D-06 1.61D-08 4831.0
1.61D-06 1.91D-08
Total DFT energy = -578.048449961123
One electron energy = -1102.574778471210
Coulomb energy = 415.136657848182
Exchange-Corr. energy = -46.663931599928
Nuclear repulsion energy = 156.053602261834
Numeric. integr. density = 40.999990477560
Total iterative time = 67.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061574D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453157 2 C s
39 0.072631 2 C s 43 -0.026817 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056950D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566434 4 C s 97 0.453599 4 C s
105 0.048953 4 C s 101 0.031553 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054768D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453582 1 C s
10 0.052845 1 C s 6 0.030881 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794837D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498410 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521072D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.936199 3 Cl py 67 0.769886 3 Cl pz
65 0.253795 3 Cl px 69 0.253811 3 Cl py
70 0.208722 3 Cl pz 68 0.068811 3 Cl px
72 0.034562 3 Cl py 73 0.028699 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513572D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.740207 3 Cl px 66 -0.743320 3 Cl py
67 0.659393 3 Cl pz 68 0.200568 3 Cl px
69 -0.201409 3 Cl py 70 0.178670 3 Cl pz
71 0.026749 3 Cl px 72 -0.026616 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513188D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960612 3 Cl px 67 -0.711912 3 Cl pz
66 0.325049 3 Cl py 68 0.260283 3 Cl px
70 -0.192893 3 Cl pz 69 0.088076 3 Cl py
71 0.034619 3 Cl px 73 -0.025684 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.647966D-01
MO Center= 8.0D-02, 5.9D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422461 3 Cl s 35 0.312483 2 C s
62 -0.246882 3 Cl s 101 0.170128 4 C s
6 0.149873 1 C s 64 0.136450 3 Cl s
61 -0.128442 3 Cl s 31 -0.109259 2 C s
105 0.091715 4 C s 80 0.088390 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581431D-01
MO Center= 1.0D-03, 6.7D-02, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501709 3 Cl s 62 -0.292450 3 Cl s
6 -0.214560 1 C s 101 -0.205258 4 C s
64 0.195645 3 Cl s 35 -0.165303 2 C s
61 -0.152448 3 Cl s 105 -0.100414 4 C s
109 -0.098318 4 C s 43 0.091604 2 C s
Vector 11 Occ=1.000000D+00 E=-7.967862D-01
MO Center= -5.2D-01, -8.3D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340632 4 C s 6 0.334640 1 C s
105 -0.166549 4 C s 10 0.129801 1 C s
2 -0.118716 1 C s 97 0.118536 4 C s
36 -0.098568 2 C px 1 -0.077526 1 C s
96 0.076575 4 C s 146 0.069729 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740311D-01
MO Center= -8.1D-02, -6.1D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336284 2 C s 101 -0.207953 4 C s
6 -0.158822 1 C s 63 -0.156461 3 Cl s
176 0.116583 10 H s 105 -0.112506 4 C s
175 0.111335 10 H s 31 -0.102412 2 C s
64 -0.097038 3 Cl s 103 0.097034 4 C py
Vector 13 Occ=1.000000D+00 E=-5.645613D-01
MO Center= 1.1D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.195174 2 C s 102 0.185360 4 C px
136 0.155935 6 H s 38 -0.147810 2 C pz
98 0.128673 4 C px 135 0.115369 6 H s
42 -0.108390 2 C pz 9 -0.099602 1 C pz
34 -0.096844 2 C pz 176 0.096146 10 H s
Vector 14 Occ=1.000000D+00 E=-5.232946D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178287 1 C py 37 0.154181 2 C py
166 -0.154679 9 H s 64 -0.150076 3 Cl s
76 -0.137739 3 Cl pz 75 -0.124355 3 Cl py
4 0.121855 1 C py 74 -0.116104 3 Cl px
165 -0.116087 9 H s 9 0.112908 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.116279D-01
MO Center= -2.5D-01, -9.3D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188673 4 C py 126 -0.165769 5 H s
36 0.141568 2 C px 156 0.135470 8 H s
99 0.127899 4 C py 125 -0.123032 5 H s
7 -0.122382 1 C px 75 -0.120128 3 Cl py
9 0.110310 1 C pz 38 0.109380 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.567138D-01
MO Center= -3.2D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181567 2 C px 7 0.168942 1 C px
75 0.154713 3 Cl py 40 -0.141553 2 C px
102 0.126072 4 C px 9 0.122620 1 C pz
104 -0.121469 4 C pz 76 0.118588 3 Cl pz
136 0.119034 6 H s 32 -0.116733 2 C px
Vector 17 Occ=1.000000D+00 E=-4.469203D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170190 1 C py 156 -0.161165 8 H s
43 -0.159061 2 C s 76 0.153709 3 Cl pz
146 0.144126 7 H s 12 0.140143 1 C py
37 -0.136406 2 C py 9 -0.133345 1 C pz
103 0.121553 4 C py 155 -0.119786 8 H s
Vector 18 Occ=1.000000D+00 E=-4.364900D-01
MO Center= -5.5D-01, -2.5D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214794 3 Cl py 166 -0.147990 9 H s
66 -0.137737 3 Cl py 8 0.133987 1 C py
9 0.134047 1 C pz 102 -0.134464 4 C px
38 -0.118351 2 C pz 76 0.117739 3 Cl pz
42 -0.111281 2 C pz 78 0.111147 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.653915D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.314939 3 Cl px 76 0.308815 3 Cl pz
75 -0.281608 3 Cl py 77 0.213044 3 Cl px
78 -0.204604 3 Cl py 79 0.201905 3 Cl pz
65 -0.193740 3 Cl px 67 -0.190569 3 Cl pz
66 0.173118 3 Cl py 71 0.147132 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.583144D-01
MO Center= 3.6D-01, 7.9D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.418013 3 Cl px 76 -0.297009 3 Cl pz
77 0.288612 3 Cl px 65 -0.256967 3 Cl px
79 -0.209268 3 Cl pz 71 0.195951 3 Cl px
67 0.181917 3 Cl pz 75 0.143626 3 Cl py
73 -0.138552 3 Cl pz 176 -0.133384 10 H s
Vector 21 Occ=1.000000D+00 E=-2.860955D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.334962 4 C pz 104 0.304979 4 C pz
75 0.274307 3 Cl py 43 0.247240 2 C s
107 0.203629 4 C py 80 -0.199644 3 Cl s
100 0.199254 4 C pz 78 0.194330 3 Cl py
103 0.184355 4 C py 66 -0.162638 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.221216D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.065889 1 C s 109 3.060084 4 C s
43 -1.910943 2 C s 178 -1.618662 10 H s
168 -1.545217 9 H s 128 -1.197449 5 H s
138 -1.096767 6 H s 44 1.016327 2 C px
148 -0.858583 7 H s 46 -0.836657 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.330310D-02
MO Center= -4.6D-01, -1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.176544 2 C s 14 -4.336175 1 C s
178 -3.247208 10 H s 128 2.206796 5 H s
158 1.449433 8 H s 109 -1.324586 4 C s
138 -1.084156 6 H s 110 0.821982 4 C px
80 -0.774204 3 Cl s 168 0.765012 9 H s
Vector 24 Occ=0.000000D+00 E= 1.559082D-02
MO Center= 1.4D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.196060 1 C s 109 -2.977598 4 C s
138 2.967653 6 H s 148 -1.957037 7 H s
128 1.476617 5 H s 110 -1.018958 4 C px
178 -0.864681 10 H s 168 -0.805918 9 H s
158 -0.758632 8 H s 43 -0.726784 2 C s
Vector 25 Occ=0.000000D+00 E= 3.103450D-02
MO Center= -2.1D+00, -8.9D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.584110 9 H s 158 -2.391446 8 H s
148 -2.291334 7 H s 43 2.267647 2 C s
14 -1.305616 1 C s 16 1.201730 1 C py
17 1.147143 1 C pz 80 -0.823376 3 Cl s
44 -0.490281 2 C px 15 -0.484112 1 C px
Vector 26 Occ=0.000000D+00 E= 3.895047D-02
MO Center= -3.1D-02, -8.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.408608 2 C s 138 4.686222 6 H s
14 -4.539179 1 C s 128 -3.973649 5 H s
178 -3.829290 10 H s 109 -3.364405 4 C s
110 -2.191001 4 C px 148 2.062467 7 H s
112 1.601270 4 C pz 80 -1.562606 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.793038D-02
MO Center= -5.0D-01, 1.8D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.668985 2 C s 128 3.949414 5 H s
80 -3.665574 3 Cl s 138 -3.526524 6 H s
158 -3.345313 8 H s 46 2.895704 2 C pz
109 -2.879112 4 C s 148 2.877550 7 H s
110 2.651334 4 C px 14 1.825812 1 C s
Vector 28 Occ=0.000000D+00 E= 4.874488D-02
MO Center= -2.3D-01, 3.9D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.105285 2 C s 109 -7.133896 4 C s
148 3.403766 7 H s 158 -3.238936 8 H s
14 -3.130586 1 C s 80 3.062111 3 Cl s
45 -2.447359 2 C py 128 2.089410 5 H s
110 1.776351 4 C px 44 -1.331349 2 C px
Vector 29 Occ=0.000000D+00 E= 7.395141D-02
MO Center= 2.8D-01, -3.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.686715 2 C s 109 -9.885779 4 C s
14 -8.416934 1 C s 168 -3.860823 9 H s
178 3.848934 10 H s 46 3.319388 2 C pz
15 -3.245160 1 C px 45 -2.977970 2 C py
111 -2.616268 4 C py 44 -2.499749 2 C px
Vector 30 Occ=0.000000D+00 E= 8.691497D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.630870 4 C s 43 -5.065926 2 C s
45 4.719527 2 C py 111 2.764409 4 C py
158 -2.729385 8 H s 80 -2.473459 3 Cl s
16 -2.303009 1 C py 14 1.792881 1 C s
128 1.348648 5 H s 148 1.181834 7 H s
Vector 31 Occ=0.000000D+00 E= 8.991501D-02
MO Center= -6.0D-01, -5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.468203 2 C s 14 -11.788669 1 C s
109 -6.240935 4 C s 44 -5.086648 2 C px
15 -4.655286 1 C px 178 2.370278 10 H s
80 -2.182286 3 Cl s 110 2.026685 4 C px
148 -1.862871 7 H s 46 1.804672 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.053256D-01
MO Center= -1.5D-01, 1.8D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.497172 2 C s 109 -11.478652 4 C s
14 -5.850016 1 C s 45 -4.798184 2 C py
111 -3.898465 4 C py 168 3.230024 9 H s
15 -2.495270 1 C px 17 2.491311 1 C pz
138 -2.421259 6 H s 110 2.255210 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107678D-01
MO Center= 1.7D-01, -3.3D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.439997 2 C s 14 -3.839635 1 C s
128 -3.393008 5 H s 44 -2.568815 2 C px
158 2.569509 8 H s 111 -2.291714 4 C py
80 -2.101731 3 Cl s 45 1.939497 2 C py
46 1.252468 2 C pz 109 1.224285 4 C s
Vector 34 Occ=0.000000D+00 E= 1.255452D-01
MO Center= -3.8D-01, -1.1D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.426060 4 C s 14 -12.924457 1 C s
43 -11.634695 2 C s 44 -8.742672 2 C px
46 -7.621225 2 C pz 45 6.841104 2 C py
80 5.329677 3 Cl s 111 5.262993 4 C py
15 -4.932079 1 C px 158 -4.878061 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289673D-01
MO Center= 7.3D-01, -3.4D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.925940 1 C s 44 9.101799 2 C px
109 -7.142981 4 C s 111 -3.951369 4 C py
112 3.322825 4 C pz 128 -3.247878 5 H s
15 2.979886 1 C px 43 2.654994 2 C s
178 -2.535700 10 H s 81 -2.017449 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.295772D-01
MO Center= -4.2D-01, -2.0D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.456801 1 C s 43 -11.706516 2 C s
44 5.459047 2 C px 80 4.223703 3 Cl s
15 3.629792 1 C px 46 -3.268655 2 C pz
111 -3.136379 4 C py 128 -3.004158 5 H s
45 -2.135652 2 C py 82 -1.649755 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.322562D-01
MO Center= 1.1D-01, -1.8D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.928544 2 C s 80 -10.510986 3 Cl s
14 -6.947586 1 C s 46 5.781855 2 C pz
45 4.349765 2 C py 109 -4.355355 4 C s
15 -3.607700 1 C px 83 3.270804 3 Cl pz
17 -2.645638 1 C pz 112 -2.133650 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.366961D-01
MO Center= -3.8D-01, -6.3D-02, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.758450 2 C px 109 -4.089114 4 C s
168 3.846170 9 H s 111 -3.576329 4 C py
128 -3.483100 5 H s 15 3.178972 1 C px
43 -2.215568 2 C s 105 2.041027 4 C s
110 -1.719116 4 C px 158 1.700188 8 H s
Vector 39 Occ=0.000000D+00 E= 1.488932D-01
MO Center= -2.9D-01, -6.4D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.201266 2 C s 14 -10.329357 1 C s
110 5.312405 4 C px 138 -5.015783 6 H s
178 -4.437176 10 H s 148 3.978790 7 H s
158 2.957995 8 H s 109 -2.823209 4 C s
128 2.719605 5 H s 16 -2.269642 1 C py
Vector 40 Occ=0.000000D+00 E= 1.511831D-01
MO Center= -2.3D-01, -5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.791808 1 C s 109 -6.420262 4 C s
148 5.110323 7 H s 138 -4.979269 6 H s
110 4.725892 4 C px 46 4.666848 2 C pz
16 -4.534998 1 C py 178 4.496521 10 H s
111 -4.109691 4 C py 15 3.300179 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621164D-01
MO Center= 5.4D-01, -9.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.648029 4 C s 14 -14.183105 1 C s
44 -7.754751 2 C px 46 5.138096 2 C pz
178 5.048997 10 H s 138 -4.402303 6 H s
15 -3.918499 1 C px 111 3.228416 4 C py
112 -3.094751 4 C pz 105 -3.071366 4 C s
Vector 42 Occ=0.000000D+00 E= 1.690349D-01
MO Center= -4.9D-01, -1.0D+00, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.225073 2 C s 14 -24.020079 1 C s
138 8.244613 6 H s 128 -7.720393 5 H s
109 -7.013091 4 C s 110 -6.911316 4 C px
15 -5.032876 1 C px 112 5.010468 4 C pz
178 -4.828509 10 H s 46 -2.945944 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838163D-01
MO Center= -1.1D+00, -7.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.289831 4 C s 43 -15.936680 2 C s
168 6.067745 9 H s 45 5.749147 2 C py
148 -5.741944 7 H s 110 -5.034583 4 C px
16 4.814997 1 C py 80 -4.164533 3 Cl s
46 -3.826283 2 C pz 111 3.680655 4 C py
Vector 44 Occ=0.000000D+00 E= 1.846100D-01
MO Center= -8.0D-01, -8.2D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.243186 2 C s 109 -24.342340 4 C s
14 -18.950459 1 C s 80 -9.358066 3 Cl s
44 -7.437982 2 C px 110 7.106421 4 C px
46 6.610728 2 C pz 158 -6.266993 8 H s
128 4.887208 5 H s 17 4.233684 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.163465D-01
MO Center= -8.6D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.511563 4 C s 43 -6.704807 2 C s
45 6.016932 2 C py 178 -4.158063 10 H s
46 -3.584402 2 C pz 111 3.229627 4 C py
147 -2.574736 7 H s 14 2.333169 1 C s
158 -2.179422 8 H s 177 -2.138009 10 H s
Vector 46 Occ=0.000000D+00 E= 2.300779D-01
MO Center= -8.1D-01, -8.7D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.112620 2 C s 14 -15.906401 1 C s
44 -7.960254 2 C px 80 -4.069093 3 Cl s
15 -4.006744 1 C px 109 -3.805717 4 C s
110 3.339759 4 C px 127 3.064931 5 H s
128 2.532406 5 H s 167 2.364503 9 H s
Vector 47 Occ=0.000000D+00 E= 2.386887D-01
MO Center= -6.1D-01, -1.2D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.592654 4 C s 43 -14.358594 2 C s
80 -12.994983 3 Cl s 45 8.828029 2 C py
14 5.982641 1 C s 110 -5.183785 4 C px
111 4.047271 4 C py 16 3.178615 1 C py
64 3.036080 3 Cl s 168 2.939955 9 H s
Vector 48 Occ=0.000000D+00 E= 2.493943D-01
MO Center= 1.5D-01, -3.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.172826 2 C s 80 -18.354795 3 Cl s
14 -9.178401 1 C s 46 7.736919 2 C pz
82 4.089778 3 Cl py 110 3.838432 4 C px
137 -3.727176 6 H s 138 -3.671560 6 H s
83 3.205350 3 Cl pz 10 -2.901308 1 C s
Vector 49 Occ=0.000000D+00 E= 2.834447D-01
MO Center= 2.7D-01, -8.0D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.021546 2 C s 109 -10.078578 4 C s
14 -8.114390 1 C s 44 5.102833 2 C px
110 -4.838886 4 C px 177 -4.110295 10 H s
112 4.018481 4 C pz 111 -3.728599 4 C py
138 3.659218 6 H s 128 -3.613207 5 H s
Vector 50 Occ=0.000000D+00 E= 2.993668D-01
MO Center= -7.6D-01, -2.2D-01, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.294578 1 C s 43 -21.953069 2 C s
10 9.323160 1 C s 39 -8.762290 2 C s
109 8.241218 4 C s 178 5.003676 10 H s
147 -3.966965 7 H s 148 -3.804535 7 H s
105 3.755409 4 C s 157 -3.774100 8 H s
Vector 51 Occ=0.000000D+00 E= 3.041230D-01
MO Center= -5.9D-02, -7.5D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.272792 1 C s 109 -8.663944 4 C s
110 6.683393 4 C px 46 4.662368 2 C pz
138 -4.596226 6 H s 15 4.462046 1 C px
45 -3.816567 2 C py 137 -3.088384 6 H s
127 3.061593 5 H s 40 -3.015188 2 C px
Vector 52 Occ=0.000000D+00 E= 3.386553D-01
MO Center= -7.1D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.731898 2 C s 109 -24.278786 4 C s
80 -18.614724 3 Cl s 46 7.869260 2 C pz
157 -5.841445 8 H s 14 5.691926 1 C s
177 -5.472888 10 H s 111 -5.151709 4 C py
110 4.378233 4 C px 167 -3.903745 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154813D-01
MO Center= -5.4D-01, -5.1D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.482696 4 C s 10 -5.361970 1 C s
14 -3.314713 1 C s 101 -2.605978 4 C s
167 2.470528 9 H s 44 -2.088376 2 C px
6 1.908214 1 C s 16 1.679307 1 C py
168 1.654950 9 H s 107 1.517662 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215989D-01
MO Center= 1.1D-01, 3.4D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.946041 2 C s 109 -6.432024 4 C s
14 -6.382156 1 C s 10 -5.203825 1 C s
105 -4.939643 4 C s 80 -4.657943 3 Cl s
39 -2.684749 2 C s 46 2.558666 2 C pz
45 -2.336710 2 C py 44 -2.146771 2 C px
Vector 55 Occ=0.000000D+00 E= 4.411842D-01
MO Center= -4.7D-01, 2.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.969285 2 C s 109 -6.639002 4 C s
46 5.048609 2 C pz 10 -4.253246 1 C s
105 -3.898100 4 C s 178 3.707673 10 H s
39 3.495617 2 C s 110 3.312184 4 C px
44 -3.282402 2 C px 45 -2.888123 2 C py
Vector 56 Occ=0.000000D+00 E= 4.479031D-01
MO Center= -3.4D-01, -8.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.480333 2 C s 10 5.006061 1 C s
128 4.343907 5 H s 80 -4.189101 3 Cl s
110 4.016716 4 C px 138 -3.662718 6 H s
147 -3.051795 7 H s 112 -2.819361 4 C pz
137 -2.301991 6 H s 127 2.208845 5 H s
Vector 57 Occ=0.000000D+00 E= 4.544054D-01
MO Center= 3.4D-01, -3.3D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.159741 4 C s 43 -8.994875 2 C s
105 -4.596243 4 C s 39 4.019183 2 C s
64 -3.154945 3 Cl s 45 3.029292 2 C py
14 2.572111 1 C s 111 2.059594 4 C py
148 -2.057208 7 H s 80 -1.946491 3 Cl s
Vector 58 Occ=0.000000D+00 E= 4.776754D-01
MO Center= -1.3D-01, -2.8D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.193826 4 C s 39 -5.899972 2 C s
10 5.563536 1 C s 43 -3.859197 2 C s
14 -2.848622 1 C s 64 2.808047 3 Cl s
109 -2.367209 4 C s 17 -2.184770 1 C pz
46 2.100530 2 C pz 101 -1.927517 4 C s
Vector 59 Occ=0.000000D+00 E= 4.920298D-01
MO Center= 3.3D-02, 1.3D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.987283 4 C s 10 6.532636 1 C s
43 -3.864209 2 C s 14 -3.096259 1 C s
80 2.966179 3 Cl s 39 -2.841181 2 C s
44 -1.960102 2 C px 6 -1.868066 1 C s
137 -1.744612 6 H s 16 -1.643281 1 C py
Vector 60 Occ=0.000000D+00 E= 4.961731D-01
MO Center= 2.8D-01, 8.1D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.906071 2 C s 10 -3.495021 1 C s
14 3.490953 1 C s 44 2.373405 2 C px
43 -1.981090 2 C s 77 -1.858307 3 Cl px
15 1.704107 1 C px 138 -1.518921 6 H s
158 1.221938 8 H s 105 -1.129193 4 C s
Vector 61 Occ=0.000000D+00 E= 5.071476D-01
MO Center= -2.3D-01, 9.7D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.269845 2 C s 14 -10.701018 1 C s
39 -8.589089 2 C s 10 8.225608 1 C s
109 -7.519924 4 C s 46 7.343553 2 C pz
80 -5.594598 3 Cl s 44 -4.382468 2 C px
178 4.033525 10 H s 45 -2.615354 2 C py
Vector 62 Occ=0.000000D+00 E= 5.203380D-01
MO Center= 1.1D-02, -3.2D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.578371 2 C s 14 -12.073219 1 C s
80 -5.933240 3 Cl s 105 -4.203020 4 C s
44 -2.669415 2 C px 15 -2.491770 1 C px
177 -2.126762 10 H s 109 1.968569 4 C s
178 -1.901235 10 H s 40 1.807001 2 C px
Vector 63 Occ=0.000000D+00 E= 5.279073D-01
MO Center= 2.8D-01, -4.6D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.363574 2 C s 43 -7.876431 2 C s
109 6.103861 4 C s 14 -4.452803 1 C s
105 -3.719903 4 C s 45 2.805027 2 C py
44 -2.715282 2 C px 111 2.687412 4 C py
46 -2.510384 2 C pz 35 -2.481542 2 C s
Vector 64 Occ=0.000000D+00 E= 5.469290D-01
MO Center= 1.1D-02, -8.9D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.050766 4 C s 109 -4.037380 4 C s
138 2.885341 6 H s 43 2.584836 2 C s
110 -1.937815 4 C px 46 -1.901176 2 C pz
101 -1.878464 4 C s 168 1.812926 9 H s
16 1.690268 1 C py 112 1.682295 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542025D-01
MO Center= -2.6D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.253650 2 C s 10 -7.457278 1 C s
14 3.346254 1 C s 177 -3.308018 10 H s
35 -3.068988 2 C s 43 2.622176 2 C s
80 -2.221503 3 Cl s 6 2.154735 1 C s
158 -2.106613 8 H s 53 -1.864681 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.687566D-01
MO Center= -2.7D-01, -7.3D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.674116 4 C s 80 -6.185532 3 Cl s
14 5.999115 1 C s 10 5.306022 1 C s
64 3.073736 3 Cl s 127 -3.076891 5 H s
167 -2.381273 9 H s 137 -2.222734 6 H s
46 2.144780 2 C pz 15 1.959167 1 C px
Vector 67 Occ=0.000000D+00 E= 5.758988D-01
MO Center= -6.8D-01, -8.3D-01, -6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.299228 2 C s 39 -7.369158 2 C s
14 -6.303108 1 C s 80 -3.702753 3 Cl s
105 3.334243 4 C s 109 -3.342221 4 C s
167 2.694792 9 H s 110 2.390938 4 C px
10 -2.259893 1 C s 46 1.907724 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.846512D-01
MO Center= -2.6D-01, -7.6D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105587 1 C s 43 3.753023 2 C s
105 -3.487196 4 C s 128 -2.266300 5 H s
137 2.243644 6 H s 147 -2.249227 7 H s
168 2.132463 9 H s 6 -2.111622 1 C s
112 1.817183 4 C pz 44 1.758881 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952060D-01
MO Center= -8.0D-01, -1.7D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.056992 2 C s 14 -6.067709 1 C s
105 -3.888938 4 C s 10 -3.190884 1 C s
147 3.069976 7 H s 148 -2.609523 7 H s
12 -2.577628 1 C py 15 -2.135659 1 C px
44 -2.129801 2 C px 40 1.916699 2 C px
Vector 70 Occ=0.000000D+00 E= 6.113394D-01
MO Center= -7.8D-01, -4.6D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.932708 2 C s 14 6.118269 1 C s
80 -6.070697 3 Cl s 44 3.883039 2 C px
11 -2.770338 1 C px 157 -2.770155 8 H s
15 2.671997 1 C px 13 2.576239 1 C pz
158 2.583285 8 H s 35 -2.417522 2 C s
Vector 71 Occ=0.000000D+00 E= 6.155410D-01
MO Center= -6.8D-01, -3.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.879738 2 C s 105 -4.651079 4 C s
157 -2.259621 8 H s 109 -2.182760 4 C s
11 -1.734255 1 C px 12 -1.675294 1 C py
41 -1.675608 2 C py 127 1.682515 5 H s
43 1.466609 2 C s 147 1.426986 7 H s
Vector 72 Occ=0.000000D+00 E= 6.186458D-01
MO Center= -3.3D-01, -3.4D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.518868 2 C s 109 -9.373814 4 C s
39 3.886778 2 C s 64 -3.848138 3 Cl s
10 -3.356708 1 C s 110 2.858249 4 C px
14 -2.641353 1 C s 167 -2.573189 9 H s
46 2.207689 2 C pz 11 -1.934739 1 C px
Vector 73 Occ=0.000000D+00 E= 6.358433D-01
MO Center= 5.4D-02, -5.2D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.887959 2 C s 14 -15.830665 1 C s
39 12.518379 2 C s 109 -10.173832 4 C s
10 -7.039976 1 C s 177 -5.961907 10 H s
64 -5.176113 3 Cl s 105 -4.203821 4 C s
15 -2.773683 1 C px 178 -2.656570 10 H s
Vector 74 Occ=0.000000D+00 E= 6.622916D-01
MO Center= 2.8D-01, -9.2D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.109763 2 C s 109 -9.657019 4 C s
10 6.122184 1 C s 110 4.996535 4 C px
46 4.720180 2 C pz 137 -4.024852 6 H s
80 -3.915406 3 Cl s 64 -3.620001 3 Cl s
44 -3.585687 2 C px 106 3.495217 4 C px
Vector 75 Occ=0.000000D+00 E= 6.704924D-01
MO Center= -4.5D-01, -4.5D-01, -1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.805812 4 C s 14 -8.285466 1 C s
43 -8.279592 2 C s 10 -7.880938 1 C s
64 7.175838 3 Cl s 157 4.029928 8 H s
167 3.229562 9 H s 45 2.978942 2 C py
177 2.856178 10 H s 147 2.552935 7 H s
Vector 76 Occ=0.000000D+00 E= 6.961541D-01
MO Center= 3.9D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.386252 4 C s 80 9.513902 3 Cl s
39 -9.292260 2 C s 109 -8.753731 4 C s
10 -5.021023 1 C s 45 -4.750732 2 C py
107 4.628309 4 C py 41 4.454654 2 C py
43 -4.117227 2 C s 40 -3.028798 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331552D-01
MO Center= -2.8D-01, -2.0D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.003995 2 C s 109 -12.484100 4 C s
80 -10.163748 3 Cl s 39 -9.693642 2 C s
105 5.110040 4 C s 14 5.003028 1 C s
46 4.562437 2 C pz 64 4.158756 3 Cl s
35 3.536093 2 C s 157 -3.358316 8 H s
Vector 78 Occ=0.000000D+00 E= 7.404085D-01
MO Center= -5.5D-01, -5.4D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.919426 2 C s 39 -15.756838 2 C s
14 -11.519238 1 C s 10 10.911333 1 C s
109 -7.870153 4 C s 40 4.484549 2 C px
35 4.186104 2 C s 11 3.299151 1 C px
105 3.082179 4 C s 44 -2.608597 2 C px
Vector 79 Occ=0.000000D+00 E= 7.938212D-01
MO Center= -1.4D-01, -3.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.815162 2 C s 39 10.610897 2 C s
14 8.381791 1 C s 10 -4.786496 1 C s
105 -3.812501 4 C s 35 -2.966785 2 C s
80 2.386791 3 Cl s 11 -2.001398 1 C px
110 1.845537 4 C px 15 1.820274 1 C px
Vector 80 Occ=0.000000D+00 E= 8.119934D-01
MO Center= -3.4D-01, -6.6D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.920136 2 C s 14 3.838302 1 C s
43 -2.903289 2 C s 109 2.493782 4 C s
106 -2.353440 4 C px 105 -2.335492 4 C s
12 2.013889 1 C py 136 1.876490 6 H s
10 -1.768743 1 C s 147 -1.638181 7 H s
Vector 81 Occ=0.000000D+00 E= 8.533097D-01
MO Center= -3.9D-01, -3.5D-01, -6.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.546878 1 C s 14 -4.528396 1 C s
39 -4.351433 2 C s 43 3.502449 2 C s
105 -3.017119 4 C s 64 2.246436 3 Cl s
6 -1.729306 1 C s 11 1.421597 1 C px
109 1.316400 4 C s 110 -1.309277 4 C px
Vector 82 Occ=0.000000D+00 E= 8.701676D-01
MO Center= 1.5D-01, 2.6D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562746 2 C s 64 7.552193 3 Cl s
39 -5.934737 2 C s 80 -4.788374 3 Cl s
63 -2.819798 3 Cl s 105 -2.338950 4 C s
10 1.870138 1 C s 90 -1.757740 3 Cl dxx
35 1.521221 2 C s 93 -1.507367 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.107106D-01
MO Center= -4.5D-01, -7.1D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.520217 2 C s 40 -1.593332 2 C px
106 1.564241 4 C px 80 -1.532767 3 Cl s
136 -1.454754 6 H s 44 1.414625 2 C px
109 -1.354184 4 C s 41 1.203076 2 C py
110 -1.111065 4 C px 14 1.068591 1 C s
Vector 84 Occ=0.000000D+00 E= 9.591783D-01
MO Center= -2.8D-01, -1.1D+00, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.521428 2 C s 106 2.476016 4 C px
10 -1.962877 1 C s 40 -1.772358 2 C px
136 -1.316722 6 H s 44 1.022525 2 C px
14 0.993224 1 C s 42 0.984919 2 C pz
109 -0.985064 4 C s 110 -0.956731 4 C px
Vector 85 Occ=0.000000D+00 E= 9.737872D-01
MO Center= 2.7D-01, -1.1D+00, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.052517 2 C s 109 -6.274932 4 C s
10 -5.029335 1 C s 105 3.886058 4 C s
64 3.595348 3 Cl s 39 -3.096260 2 C s
42 -2.575154 2 C pz 80 -2.444074 3 Cl s
40 -1.664726 2 C px 6 1.602842 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010584D+00
MO Center= -5.0D-01, -4.1D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.494504 2 C pz 39 4.146809 2 C s
40 -3.169411 2 C px 41 -3.145265 2 C py
105 -3.088937 4 C s 176 2.619234 10 H s
43 -2.476485 2 C s 106 2.229933 4 C px
177 2.144852 10 H s 13 -1.806606 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.043081D+00
MO Center= -4.1D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.462879 2 C s 43 -3.947223 2 C s
10 -3.251095 1 C s 105 -3.106563 4 C s
64 2.721492 3 Cl s 14 2.483890 1 C s
46 -2.284610 2 C pz 41 -1.938982 2 C py
109 1.731054 4 C s 110 -1.717321 4 C px
Vector 88 Occ=0.000000D+00 E= 1.058456D+00
MO Center= 4.7D-02, -6.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.970412 3 Cl s 39 5.450315 2 C s
14 2.785398 1 C s 35 -2.041998 2 C s
63 1.983935 3 Cl s 58 -1.492160 2 C dzz
177 -1.488502 10 H s 41 1.454443 2 C py
78 1.283914 3 Cl py 109 1.202998 4 C s
Vector 89 Occ=0.000000D+00 E= 1.087221D+00
MO Center= -6.7D-01, -4.9D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.618821 2 C s 105 -5.409136 4 C s
39 4.842688 2 C s 109 -2.055655 4 C s
12 -1.970668 1 C py 64 -1.782138 3 Cl s
101 1.652796 4 C s 107 -1.615356 4 C py
80 -1.597825 3 Cl s 14 -1.310202 1 C s
Vector 90 Occ=0.000000D+00 E= 1.107602D+00
MO Center= -2.8D-01, -1.0D+00, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.462959 1 C s 109 -2.224130 4 C s
43 -2.154797 2 C s 41 2.084711 2 C py
64 2.094546 3 Cl s 105 2.042653 4 C s
40 -1.787180 2 C px 12 -1.733182 1 C py
39 -1.730122 2 C s 146 1.411952 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159406D+00
MO Center= -9.7D-01, -3.8D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.042807 1 C pz 42 -3.989099 2 C pz
10 3.339737 1 C s 39 -2.474382 2 C s
43 -2.137115 2 C s 14 1.806974 1 C s
166 1.777388 9 H s 64 1.694431 3 Cl s
41 -1.632996 2 C py 6 -1.563651 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186037D+00
MO Center= -9.4D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.356880 2 C s 39 7.036392 2 C s
14 -4.973579 1 C s 10 -4.362651 1 C s
64 -3.824794 3 Cl s 105 -3.320344 4 C s
109 -2.746199 4 C s 44 -2.438105 2 C px
27 2.132060 1 C dyy 6 2.056128 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200218D+00
MO Center= -4.7D-01, -7.8D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.307113 2 C s 109 -4.597272 4 C s
41 4.360015 2 C py 101 2.938287 4 C s
46 2.807007 2 C pz 105 -2.742608 4 C s
10 -2.686854 1 C s 64 -2.621472 3 Cl s
45 -2.550220 2 C py 119 2.554427 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.215245D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.749272 2 C s 14 2.880539 1 C s
10 -2.652157 1 C s 42 2.506967 2 C pz
64 -2.513029 3 Cl s 43 -2.047069 2 C s
35 -1.841235 2 C s 41 -1.500584 2 C py
121 1.400542 4 C dxz 6 1.314070 1 C s
Vector 95 Occ=0.000000D+00 E= 1.236897D+00
MO Center= -4.8D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.831007 4 C s 43 -4.595810 2 C s
101 -3.802308 4 C s 10 -2.761492 1 C s
46 -2.725089 2 C pz 119 -2.700225 4 C dxx
124 -2.585428 4 C dzz 109 1.929365 4 C s
80 1.709687 3 Cl s 122 -1.682095 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.270580D+00
MO Center= -3.4D-01, -8.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.431546 2 C s 105 -10.405023 4 C s
39 9.523945 2 C s 14 -4.916327 1 C s
107 -4.100633 4 C py 10 -3.698129 1 C s
80 -2.674842 3 Cl s 101 2.645112 4 C s
106 2.327061 4 C px 124 2.296067 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282235D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.712592 1 C s 105 -4.431319 4 C s
11 3.536087 1 C px 6 -3.333646 1 C s
29 -3.069818 1 C dzz 109 2.969403 4 C s
40 2.494482 2 C px 27 -2.351889 1 C dyy
157 -1.846232 8 H s 35 -1.645336 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316774D+00
MO Center= -1.4D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.354651 2 C px 43 -3.877003 2 C s
10 3.683284 1 C s 109 2.972044 4 C s
11 2.392921 1 C px 105 -2.228795 4 C s
107 -2.091419 4 C py 24 1.875323 1 C dxx
127 -1.780667 5 H s 110 -1.651729 4 C px
Vector 99 Occ=0.000000D+00 E= 1.336586D+00
MO Center= -8.7D-01, -5.0D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.788979 4 C s 43 -3.260714 2 C s
41 3.106964 2 C py 64 -2.876360 3 Cl s
14 2.819722 1 C s 80 2.637822 3 Cl s
107 2.491309 4 C py 10 -2.431316 1 C s
44 2.265649 2 C px 40 -2.143132 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342241D+00
MO Center= -6.2D-01, -5.7D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.801967 2 C s 39 7.251684 2 C s
109 6.284650 4 C s 105 -4.546613 4 C s
14 2.917337 1 C s 58 -2.653252 2 C dzz
35 -2.631237 2 C s 10 2.546125 1 C s
41 -2.341409 2 C py 45 1.978773 2 C py
Vector 101 Occ=0.000000D+00 E= 1.384155D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.627449 1 C s 39 -2.622520 2 C s
40 -2.622019 2 C px 119 2.300324 4 C dxx
136 -2.162226 6 H s 43 -2.002109 2 C s
101 1.974915 4 C s 11 1.784444 1 C px
10 -1.705456 1 C s 122 1.566173 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403433D+00
MO Center= -3.3D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.307907 1 C s 6 3.079539 1 C s
39 -3.094531 2 C s 24 2.704745 1 C dxx
43 2.424615 2 C s 40 2.374772 2 C px
27 2.028327 1 C dyy 146 -1.961400 7 H s
29 1.697367 1 C dzz 57 1.648649 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431716D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.957847 2 C s 146 -2.917528 7 H s
39 -2.879867 2 C s 10 -2.782528 1 C s
101 2.592420 4 C s 119 2.441543 4 C dxx
80 -2.320604 3 Cl s 14 -2.305292 1 C s
27 2.305878 1 C dyy 41 2.234485 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452200D+00
MO Center= -1.3D-01, -1.1D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.173392 2 C s 39 -6.065335 2 C s
109 -3.410182 4 C s 40 3.361981 2 C px
14 -3.195980 1 C s 6 2.870391 1 C s
56 2.710199 2 C dyy 29 2.676619 1 C dzz
24 2.631413 1 C dxx 35 2.516408 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478622D+00
MO Center= -4.7D-01, -1.7D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.439529 2 C s 109 -6.831531 4 C s
39 6.315569 2 C s 177 -3.727357 10 H s
14 -3.550162 1 C s 80 -2.977249 3 Cl s
10 -2.140796 1 C s 28 -1.928973 1 C dyz
40 -1.592762 2 C px 26 1.440556 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485099D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.706991 2 C s 43 -5.403823 2 C s
10 -3.896794 1 C s 109 3.405003 4 C s
137 -2.868193 6 H s 106 2.280302 4 C px
35 -2.103268 2 C s 126 1.956403 5 H s
56 -1.933530 2 C dyy 120 -1.871595 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499202D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.609638 4 C s 109 -5.203541 4 C s
43 3.871222 2 C s 39 -3.262203 2 C s
156 3.232422 8 H s 166 -3.052688 9 H s
28 2.680487 1 C dyz 35 2.679153 2 C s
13 -2.634676 1 C pz 101 -2.588628 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509401D+00
MO Center= -4.0D-01, -7.3D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.785382 1 C s 43 -6.524680 2 C s
6 -4.096088 1 C s 29 -3.951344 1 C dzz
109 3.837594 4 C s 14 -3.183848 1 C s
166 2.859071 9 H s 24 -2.673540 1 C dxx
27 -2.674629 1 C dyy 80 2.252315 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528734D+00
MO Center= -4.1D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.229199 2 C s 10 9.121060 1 C s
39 -7.194144 2 C s 6 -4.564488 1 C s
14 -3.580786 1 C s 35 3.528706 2 C s
29 -3.507183 1 C dzz 105 3.387610 4 C s
58 3.031978 2 C dzz 80 -2.942289 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578266D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.710063 4 C s 109 -4.954500 4 C s
14 2.933943 1 C s 26 -2.686689 1 C dxz
43 2.618536 2 C s 57 2.534740 2 C dyz
124 -2.484087 4 C dzz 122 -2.337552 4 C dyy
166 2.337392 9 H s 28 -2.146667 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.595907D+00
MO Center= -6.7D-01, -4.9D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.398331 2 C s 10 -9.974628 1 C s
43 -9.488752 2 C s 109 6.376633 4 C s
35 -4.582976 2 C s 58 -4.120303 2 C dzz
56 -3.982704 2 C dyy 53 -3.791696 2 C dxx
105 -3.708616 4 C s 157 2.677426 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619878D+00
MO Center= -6.9D-01, -3.5D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.510482 2 C s 105 -6.002831 4 C s
10 5.069219 1 C s 176 -3.667706 10 H s
14 -3.424863 1 C s 55 -3.380634 2 C dxz
26 -2.955818 1 C dxz 177 -2.797835 10 H s
80 -2.405435 3 Cl s 39 2.249429 2 C s
Vector 113 Occ=0.000000D+00 E= 1.633402D+00
MO Center= -1.2D+00, -2.9D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.784761 2 C s 14 9.816507 1 C s
43 -7.328686 2 C s 105 -5.614316 4 C s
35 -5.504184 2 C s 58 -4.554091 2 C dzz
176 3.810686 10 H s 6 3.687357 1 C s
56 -3.453058 2 C dyy 11 -3.126609 1 C px
Vector 114 Occ=0.000000D+00 E= 1.728511D+00
MO Center= -2.6D-01, -7.6D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.821030 3 Cl s 136 -5.340218 6 H s
109 4.545089 4 C s 119 4.549549 4 C dxx
10 4.363982 1 C s 101 3.311274 4 C s
6 -3.204194 1 C s 27 -3.200949 1 C dyy
43 -3.148194 2 C s 176 2.997390 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762022D+00
MO Center= -1.8D-01, -4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.933813 2 C s 14 4.834007 1 C s
80 -4.669835 3 Cl s 126 -4.334120 5 H s
6 3.701470 1 C s 54 3.540190 2 C dxy
64 3.485027 3 Cl s 123 -3.166535 4 C dyz
101 3.020102 4 C s 53 -2.839486 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830110D+00
MO Center= 2.8D-01, 3.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.546887 3 Cl s 39 -5.905867 2 C s
80 -5.293996 3 Cl s 90 -4.403844 3 Cl dxx
93 -4.401996 3 Cl dyy 95 -4.415118 3 Cl dzz
35 3.098677 2 C s 53 2.900410 2 C dxx
101 -2.469761 4 C s 136 2.481092 6 H s
Vector 117 Occ=0.000000D+00 E= 2.352918D+00
MO Center= 3.7D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.082738 4 C s 74 -1.576105 3 Cl px
14 -1.556214 1 C s 71 1.416994 3 Cl px
43 -1.374688 2 C s 75 1.288992 3 Cl py
72 -1.155348 3 Cl py 77 0.930211 3 Cl px
78 -0.821374 3 Cl py 44 -0.703140 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370315D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.523452 2 C s 39 -2.707581 2 C s
76 1.566010 3 Cl pz 73 -1.408928 3 Cl pz
80 -1.259986 3 Cl s 74 -1.248332 3 Cl px
14 -1.162907 1 C s 109 -1.163652 4 C s
71 1.105798 3 Cl px 10 1.087745 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454098D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.391349 2 C s 39 2.996031 2 C s
14 -2.271956 1 C s 105 -1.877720 4 C s
10 -1.865259 1 C s 109 -1.415322 4 C s
85 1.156520 3 Cl dxy 6 0.849868 1 C s
176 -0.760397 10 H s 46 0.740416 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474781D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.177191 2 C s 105 -1.964176 4 C s
109 -1.769755 4 C s 10 1.643983 1 C s
14 1.187043 1 C s 80 -1.024283 3 Cl s
107 -0.916749 4 C py 46 0.855175 2 C pz
40 0.815130 2 C px 86 -0.798595 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484756D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.019783 3 Cl s 75 1.490253 3 Cl py
109 -1.395353 4 C s 42 1.283362 2 C pz
39 1.249345 2 C s 76 1.247626 3 Cl pz
72 -1.113410 3 Cl py 45 -1.104539 2 C py
73 -0.916127 3 Cl pz 46 -0.820400 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534668D+00
MO Center= 1.1D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.702219 2 C s 40 -1.523900 2 C px
10 -1.439353 1 C s 86 1.127703 3 Cl dxz
101 1.104747 4 C s 126 -1.048422 5 H s
156 1.051201 8 H s 136 -1.036613 6 H s
43 0.978574 2 C s 92 -0.913163 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581274D+00
MO Center= 3.6D-01, 6.5D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.908591 2 C s 43 -2.907570 2 C s
14 2.804308 1 C s 109 1.720702 4 C s
41 -1.195039 2 C py 46 1.171801 2 C pz
80 -0.977208 3 Cl s 105 -0.949372 4 C s
177 0.918531 10 H s 126 0.873503 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646161D+00
MO Center= -1.0D+00, -2.1D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.901979 2 C s 176 2.726601 10 H s
39 -2.663460 2 C s 146 -2.634367 7 H s
109 -2.428830 4 C s 156 2.214317 8 H s
13 -1.923134 1 C pz 42 1.709314 2 C pz
166 -1.385767 9 H s 14 -1.335476 1 C s
Vector 125 Occ=0.000000D+00 E= 2.731901D+00
MO Center= 1.4D-01, 7.5D-02, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.955595 3 Cl s 43 -3.515980 2 C s
39 -2.860579 2 C s 136 -2.088460 6 H s
14 2.020390 1 C s 166 1.569790 9 H s
94 1.345090 3 Cl dyz 42 -1.314650 2 C pz
90 -1.211002 3 Cl dxx 88 -1.086946 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746898D+00
MO Center= -1.2D-01, -4.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.971873 3 Cl s 109 4.320064 4 C s
43 -2.977068 2 C s 166 -2.622932 9 H s
136 2.568582 6 H s 39 -2.051822 2 C s
41 -1.570611 2 C py 63 -1.523678 3 Cl s
45 1.456282 2 C py 90 -1.381871 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.773739D+00
MO Center= 1.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.678720 5 H s 109 1.731204 4 C s
14 1.607173 1 C s 128 -1.450191 5 H s
108 -1.369339 4 C pz 125 -1.229162 5 H s
101 -1.207875 4 C s 43 -1.197910 2 C s
166 1.138775 9 H s 44 1.075820 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843574D+00
MO Center= -2.4D-01, -6.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.294042 7 H s 10 2.251611 1 C s
136 1.993403 6 H s 14 -1.937867 1 C s
101 -1.325075 4 C s 12 1.268873 1 C py
43 1.248966 2 C s 39 -1.204560 2 C s
176 -0.942945 10 H s 156 -0.911785 8 H s
Vector 129 Occ=0.000000D+00 E= 2.865932D+00
MO Center= 3.1D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.525562 2 C s 136 2.403682 6 H s
176 2.281116 10 H s 126 -1.994390 5 H s
106 -1.867229 4 C px 146 -1.750564 7 H s
110 1.521987 4 C px 12 1.474577 1 C py
166 1.426926 9 H s 138 -1.225651 6 H s
Vector 130 Occ=0.000000D+00 E= 2.928498D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.547600 10 H s 42 2.067165 2 C pz
156 -1.729286 8 H s 136 -1.636647 6 H s
41 -1.616363 2 C py 35 -1.488095 2 C s
178 -1.466033 10 H s 46 -1.402803 2 C pz
106 1.376294 4 C px 184 1.304701 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972145D+00
MO Center= -6.4D-01, -7.8D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.677339 1 C s 43 -5.458170 2 C s
166 3.065128 9 H s 156 2.754976 8 H s
136 2.204262 6 H s 10 -2.171316 1 C s
101 -2.039257 4 C s 6 -1.854920 1 C s
109 1.748997 4 C s 126 1.703776 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036350D+00
MO Center= -4.2D-01, -7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.563703 8 H s 10 2.407404 1 C s
126 2.060470 5 H s 105 -1.464958 4 C s
166 -1.129610 9 H s 106 1.117586 4 C px
123 0.985728 4 C dyz 36 0.884366 2 C px
43 0.869867 2 C s 164 0.852642 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139007D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.496928 7 H s 136 1.899527 6 H s
105 -1.708179 4 C s 109 1.453382 4 C s
43 -1.438573 2 C s 12 -1.280263 1 C py
10 -1.053778 1 C s 126 0.801427 5 H s
120 0.793743 4 C dxy 64 0.730916 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.201769D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.226893 2 C s 166 -2.099783 9 H s
176 1.546381 10 H s 42 1.282513 2 C pz
28 1.229294 1 C dyz 13 -1.149755 1 C pz
156 1.075327 8 H s 40 -0.983606 2 C px
80 -0.940550 3 Cl s 26 0.856709 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238436D+00
MO Center= -9.5D-01, -5.1D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.423363 2 C s 109 -1.875180 4 C s
39 -1.714422 2 C s 156 1.714632 8 H s
14 -1.524943 1 C s 146 -1.322381 7 H s
26 1.107437 1 C dxz 176 -0.909665 10 H s
40 0.884344 2 C px 20 -0.810764 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272278D+00
MO Center= 1.5D-01, -1.3D+00, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.071496 5 H s 105 1.903655 4 C s
43 -1.598694 2 C s 10 1.533908 1 C s
166 -1.312319 9 H s 121 -1.275128 4 C dxz
115 1.025034 4 C dxz 156 -1.028475 8 H s
146 -0.972459 7 H s 123 -0.948559 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.289234D+00
MO Center= 2.1D-01, -1.3D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.335086 1 C s 39 -1.664399 2 C s
120 -1.662390 4 C dxy 109 1.620321 4 C s
40 1.569072 2 C px 166 -1.079906 9 H s
114 1.022663 4 C dxy 123 0.931983 4 C dyz
127 -0.855085 5 H s 53 0.846138 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.348252D+00
MO Center= 2.2D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.249891 2 C s 109 -1.836998 4 C s
42 -1.632377 2 C pz 35 1.614110 2 C s
39 -1.579975 2 C s 64 1.466115 3 Cl s
80 -1.466549 3 Cl s 156 1.439431 8 H s
41 -1.432115 2 C py 123 1.272538 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399557D+00
MO Center= -8.6D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.001491 4 C s 10 -3.145456 1 C s
41 1.413170 2 C py 6 1.283049 1 C s
137 1.276984 6 H s 109 -1.250474 4 C s
120 -1.205825 4 C dxy 29 1.148092 1 C dzz
39 -1.152896 2 C s 106 -1.098930 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419742D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.326578 1 C s 39 -3.142938 2 C s
43 -3.043725 2 C s 11 2.479119 1 C px
126 -2.168124 5 H s 40 2.085303 2 C px
109 2.040251 4 C s 6 -1.752256 1 C s
101 1.606736 4 C s 146 1.572642 7 H s
Vector 141 Occ=0.000000D+00 E= 3.447600D+00
MO Center= -1.8D-04, -6.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847588 2 C s 6 -1.644014 1 C s
156 1.624873 8 H s 35 1.544364 2 C s
146 1.434335 7 H s 109 -1.383597 4 C s
53 1.329980 2 C dxx 57 -1.209939 2 C dyz
27 -1.193726 1 C dyy 39 -1.100138 2 C s
Vector 142 Occ=0.000000D+00 E= 3.507906D+00
MO Center= -7.3D-01, -5.5D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.928611 2 C s 109 -2.271852 4 C s
136 -1.974976 6 H s 41 1.923933 2 C py
42 -1.922762 2 C pz 101 1.822409 4 C s
176 -1.597975 10 H s 119 1.308707 4 C dxx
126 -1.258075 5 H s 40 -1.100287 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524098D+00
MO Center= -3.5D-01, -5.4D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.638488 2 C s 10 -2.840875 1 C s
40 -2.535195 2 C px 11 -1.975448 1 C px
105 -1.970705 4 C s 43 -1.719738 2 C s
101 1.638693 4 C s 14 1.423210 1 C s
126 -1.328149 5 H s 24 -1.256949 1 C dxx
Vector 144 Occ=0.000000D+00 E= 3.535404D+00
MO Center= -1.0D+00, -3.5D-01, -5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.818168 1 C s 42 1.548238 2 C pz
176 1.410815 10 H s 41 1.383940 2 C py
57 1.366449 2 C dyz 25 -1.338163 1 C dxy
12 -1.329322 1 C py 11 1.286098 1 C px
13 -1.233895 1 C pz 28 1.219505 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.559673D+00
MO Center= -7.2D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.618179 4 C s 109 -2.049220 4 C s
40 -1.702648 2 C px 156 -1.689569 8 H s
57 -1.632823 2 C dyz 39 -1.559817 2 C s
41 1.560040 2 C py 176 -1.550531 10 H s
107 1.525912 4 C py 10 -1.472583 1 C s
Vector 146 Occ=0.000000D+00 E= 3.588149D+00
MO Center= -3.3D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.931024 2 C s 109 2.654456 4 C s
105 -2.363430 4 C s 43 -1.985415 2 C s
41 -1.735874 2 C py 42 1.709872 2 C pz
106 1.520356 4 C px 176 1.334931 10 H s
102 1.271842 4 C px 45 1.257837 2 C py
Vector 147 Occ=0.000000D+00 E= 3.633113D+00
MO Center= -6.4D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.096570 4 C s 39 2.953345 2 C s
54 -2.469179 2 C dxy 55 2.218539 2 C dxz
43 2.200173 2 C s 107 -2.146830 4 C py
25 -1.454368 1 C dxy 103 -1.322745 4 C py
80 -1.274198 3 Cl s 14 -1.142866 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660852D+00
MO Center= -4.2D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.498977 2 C s 176 -3.522868 10 H s
6 3.119746 1 C s 156 -2.768310 8 H s
14 -2.394442 1 C s 166 -2.381410 9 H s
35 2.198003 2 C s 29 2.060049 1 C dzz
40 1.979857 2 C px 56 1.803043 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688677D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.156090 8 H s 9 2.954262 1 C pz
166 2.579888 9 H s 13 2.368100 1 C pz
28 -2.167347 1 C dyz 43 2.157823 2 C s
176 1.948944 10 H s 57 1.926014 2 C dyz
146 1.763487 7 H s 27 -1.673739 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.710484D+00
MO Center= -6.5D-01, -4.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.720496 2 C s 126 -2.853793 5 H s
146 2.714652 7 H s 8 -2.395267 1 C py
166 -2.280387 9 H s 109 -2.159518 4 C s
101 1.829506 4 C s 25 1.621049 1 C dxy
12 -1.575347 1 C py 136 -1.534369 6 H s
Vector 151 Occ=0.000000D+00 E= 3.724639D+00
MO Center= -4.3D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.237257 2 C s 14 -3.137500 1 C s
109 -2.948561 4 C s 136 -2.636929 6 H s
101 2.581265 4 C s 119 2.299119 4 C dxx
176 -2.160570 10 H s 58 1.913225 2 C dzz
146 -1.831213 7 H s 166 1.714384 9 H s
Vector 152 Occ=0.000000D+00 E= 3.806327D+00
MO Center= -1.3D+00, -5.9D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.603890 7 H s 120 -1.459801 4 C dxy
54 -1.406755 2 C dxy 136 -1.356508 6 H s
102 1.255064 4 C px 126 1.080335 5 H s
123 1.009674 4 C dyz 119 0.969868 4 C dxx
8 -0.889405 1 C py 27 -0.801693 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.836133D+00
MO Center= -5.7D-01, -1.0D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.453706 6 H s 102 2.319204 4 C px
120 -2.032957 4 C dxy 146 1.879547 7 H s
123 1.706968 4 C dyz 126 1.626749 5 H s
39 -1.500730 2 C s 119 1.484228 4 C dxx
109 -1.396952 4 C s 54 -1.218569 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.932319D+00
MO Center= -3.9D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.913559 2 C s 25 -0.799609 1 C dxy
176 -0.778960 10 H s 109 -0.736634 4 C s
14 -0.621724 1 C s 136 0.587439 6 H s
129 0.583942 5 H px 39 0.580931 2 C s
8 0.569245 1 C py 102 -0.556136 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963807D+00
MO Center= 3.7D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.722635 1 C s 43 -2.654253 2 C s
15 0.866536 1 C px 105 0.805489 4 C s
44 0.772949 2 C px 11 -0.660342 1 C px
136 -0.648274 6 H s 57 0.625750 2 C dyz
140 0.623087 6 H py 143 -0.581584 6 H py
Vector 156 Occ=0.000000D+00 E= 3.973871D+00
MO Center= 8.3D-01, -1.8D+00, -5.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.003859 2 C s 39 1.703039 2 C s
10 -0.975147 1 C s 80 -0.940102 3 Cl s
141 0.900033 6 H pz 109 -0.892331 4 C s
64 -0.813820 3 Cl s 144 -0.795869 6 H pz
108 0.721593 4 C pz 127 -0.603699 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983447D+00
MO Center= -5.9D-01, -9.8D-01, -4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.913311 2 C s 109 -1.639531 4 C s
14 1.585025 1 C s 46 1.415620 2 C pz
80 -1.355639 3 Cl s 11 -1.294899 1 C px
136 -1.234498 6 H s 39 -1.145119 2 C s
110 1.132733 4 C px 176 1.019291 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040316D+00
MO Center= -1.1D+00, -2.9D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.246655 6 H s 42 1.207825 2 C pz
39 1.130010 2 C s 176 1.055446 10 H s
119 -0.875018 4 C dxx 105 -0.869293 4 C s
177 0.831104 10 H s 35 -0.801173 2 C s
64 -0.780658 3 Cl s 40 -0.721706 2 C px
Vector 159 Occ=0.000000D+00 E= 4.057537D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.447192 1 C s 43 -1.941709 2 C s
11 -1.265850 1 C px 39 -1.243161 2 C s
105 1.145392 4 C s 44 1.012748 2 C px
147 -0.905117 7 H s 126 -0.884381 5 H s
64 0.861081 3 Cl s 6 0.849562 1 C s
Vector 160 Occ=0.000000D+00 E= 4.095365D+00
MO Center= -2.6D-01, -2.9D-01, -9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.262728 2 C s 43 -1.938579 2 C s
105 -1.678556 4 C s 41 -1.395655 2 C py
14 1.289678 1 C s 40 -1.086008 2 C px
64 0.912608 3 Cl s 35 -0.805084 2 C s
10 -0.734767 1 C s 53 -0.700523 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105484D+00
MO Center= -2.7D-01, -8.4D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.916217 2 C s 105 -1.404861 4 C s
107 -1.205520 4 C py 101 1.080578 4 C s
13 0.873840 1 C pz 119 0.842462 4 C dxx
14 0.720906 1 C s 157 -0.720242 8 H s
136 -0.674948 6 H s 140 -0.591079 6 H py
Vector 162 Occ=0.000000D+00 E= 4.135980D+00
MO Center= -3.3D-01, -9.1D-02, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.055010 4 C s 41 1.393419 2 C py
42 -1.156918 2 C pz 39 -0.926487 2 C s
182 0.910965 10 H px 10 -0.896633 1 C s
107 0.892536 4 C py 179 -0.878824 10 H px
40 -0.826689 2 C px 46 -0.757510 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145911D+00
MO Center= -1.4D+00, -2.0D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.040428 1 C s 13 0.974850 1 C pz
40 0.878347 2 C px 41 -0.863928 2 C py
12 0.851218 1 C py 28 0.827956 1 C dyz
39 -0.746156 2 C s 160 0.739570 8 H py
163 -0.739845 8 H py 151 0.697229 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.181324D+00
MO Center= -8.2D-01, -1.1D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.097320 2 C s 105 -1.757527 4 C s
107 -1.330838 4 C py 10 -1.276959 1 C s
12 1.187489 1 C py 106 1.005187 4 C px
41 -0.910899 2 C py 136 -0.894789 6 H s
119 0.827449 4 C dxx 43 0.740052 2 C s
Vector 165 Occ=0.000000D+00 E= 4.260885D+00
MO Center= -1.7D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.993826 2 C s 105 -3.094456 4 C s
136 1.910854 6 H s 126 1.892190 5 H s
121 1.720304 4 C dxz 43 1.689121 2 C s
103 1.485254 4 C py 10 -1.329577 1 C s
11 -1.188700 1 C px 37 1.103846 2 C py
Vector 166 Occ=0.000000D+00 E= 4.295217D+00
MO Center= -1.5D+00, -4.7D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.355359 2 C s 10 2.145901 1 C s
64 -1.915461 3 Cl s 14 1.797143 1 C s
109 -1.732782 4 C s 136 1.402014 6 H s
40 -1.220261 2 C px 119 -1.182855 4 C dxx
156 -1.153420 8 H s 7 -1.080722 1 C px
Vector 167 Occ=0.000000D+00 E= 4.534019D+00
MO Center= -3.1D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.388440 2 C s 80 -3.072135 3 Cl s
14 2.270241 1 C s 109 -1.603812 4 C s
177 -1.306705 10 H s 64 1.266411 3 Cl s
46 0.991457 2 C pz 6 0.962857 1 C s
157 -0.917518 8 H s 126 -0.841222 5 H s
Vector 168 Occ=0.000000D+00 E= 4.606001D+00
MO Center= 4.5D-01, 8.9D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.254053 3 Cl s 63 6.874716 3 Cl s
90 -4.361425 3 Cl dxx 93 -4.319286 3 Cl dyy
95 -4.294452 3 Cl dzz 62 -3.718482 3 Cl s
109 3.450833 4 C s 84 -3.231473 3 Cl dxx
87 -3.233337 3 Cl dyy 89 -3.242741 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805929D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.558857 2 C px 7 1.345277 1 C px
43 -1.348505 2 C s 103 -1.214705 4 C py
40 1.158655 2 C px 64 -1.095660 3 Cl s
80 0.959592 3 Cl s 37 -0.949688 2 C py
6 0.899241 1 C s 24 0.902356 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.917651D+00
MO Center= 4.6D-01, -1.7D+00, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.390600 2 C s 110 1.017097 4 C px
127 1.018330 5 H s 137 -0.973844 6 H s
102 -0.962129 4 C px 14 -0.948864 1 C s
114 0.904338 4 C dxy 109 -0.827772 4 C s
104 0.811443 4 C pz 103 -0.730872 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961698D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.603319 2 C s 14 -1.777999 1 C s
177 -1.188471 10 H s 37 -1.029519 2 C py
56 0.990204 2 C dyy 38 0.904766 2 C pz
109 -0.908008 4 C s 101 -0.889151 4 C s
103 -0.883410 4 C py 178 -0.884136 10 H s
Vector 172 Occ=0.000000D+00 E= 5.030412D+00
MO Center= -1.7D+00, -6.4D-01, -5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.430682 1 C pz 166 1.276521 9 H s
22 -1.167375 1 C dyz 55 1.000604 2 C dxz
64 -0.957176 3 Cl s 126 -0.941075 5 H s
176 0.901309 10 H s 20 -0.831577 1 C dxz
156 -0.832383 8 H s 80 0.825763 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.046096D+00
MO Center= -1.6D+00, -1.4D-02, -5.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.727949 2 C s 109 -2.487301 4 C s
8 1.421803 1 C py 146 -1.268545 7 H s
54 1.086973 2 C dxy 39 -0.997882 2 C s
150 0.913230 7 H py 19 -0.850773 1 C dxy
14 -0.794486 1 C s 9 -0.713092 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662075D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.348901 4 C s 105 5.071436 4 C s
39 4.589894 2 C s 43 -3.387008 2 C s
113 -2.884483 4 C dxx 116 -2.887735 4 C dyy
118 -2.880293 4 C dzz 35 2.536234 2 C s
119 -2.104264 4 C dxx 124 -2.072177 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785817D+00
MO Center= -6.9D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.715337 2 C s 6 4.815907 1 C s
10 4.094628 1 C s 35 3.923481 2 C s
105 -3.524630 4 C s 43 -3.133027 2 C s
18 -2.232662 1 C dxx 47 -2.218454 2 C dxx
21 -2.197892 1 C dyy 23 -2.203273 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822719D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.609806 1 C s 39 -6.266000 2 C s
6 4.468429 1 C s 35 -3.301518 2 C s
105 3.164530 4 C s 21 -2.370375 1 C dyy
23 -2.369665 1 C dzz 18 -2.298297 1 C dxx
29 -2.111164 1 C dzz 27 -2.091848 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441441D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.020723 3 Cl s 63 4.807950 3 Cl s
61 -3.154013 3 Cl s 84 -2.580419 3 Cl dxx
87 -2.582783 3 Cl dyy 89 -2.582615 3 Cl dzz
90 -2.008897 3 Cl dxx 93 -1.995236 3 Cl dyy
95 -1.995468 3 Cl dzz 80 -1.471093 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613298D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.492277 3 Cl pz 67 -2.470884 3 Cl pz
69 2.380092 3 Cl py 66 2.359586 3 Cl py
43 -1.781170 2 C s 73 1.775830 3 Cl pz
72 -1.694024 3 Cl py 109 1.184571 4 C s
76 -0.971581 3 Cl pz 75 0.925855 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615598D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.236435 3 Cl px 65 3.209183 3 Cl px
71 -2.307516 3 Cl px 74 1.264128 3 Cl px
70 -1.015476 3 Cl pz 67 -1.007086 3 Cl pz
73 0.726157 3 Cl pz 69 -0.680338 3 Cl py
66 -0.674766 3 Cl py 77 -0.590606 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722076D+01
MO Center= 4.8D-01, 9.4D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.489036 3 Cl py 69 2.485370 3 Cl py
67 2.238799 3 Cl pz 70 2.235356 3 Cl pz
39 2.015579 2 C s 72 -1.931596 3 Cl py
73 -1.739819 3 Cl pz 75 1.396568 3 Cl py
43 -1.381740 2 C s 76 1.265088 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457297D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.172368 4 C s 101 5.686053 4 C s
39 5.063378 2 C s 97 -4.056080 4 C s
43 -3.422720 2 C s 116 -2.457785 4 C dyy
118 -2.452725 4 C dzz 113 -2.425047 4 C dxx
96 2.306558 4 C s 14 2.290399 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496480D+01
MO Center= -1.3D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.260709 1 C s 6 5.426214 1 C s
39 4.362851 2 C s 2 -4.070176 1 C s
105 -3.035391 4 C s 18 -2.490357 1 C dxx
24 -2.485138 1 C dxx 21 -2.456806 1 C dyy
23 -2.466768 1 C dzz 27 -2.390016 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535509D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.241482 2 C s 10 -5.721977 1 C s
105 -4.544076 4 C s 35 3.960808 2 C s
31 -3.829375 2 C s 43 -3.638001 2 C s
58 -2.956447 2 C dzz 56 -2.835784 2 C dyy
53 -2.820510 2 C dxx 109 2.631877 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764397 3 Cl s
59 -1.555375 3 Cl s 64 1.152553 3 Cl s
63 1.091847 3 Cl s 62 0.778577 3 Cl s
84 -0.619349 3 Cl dxx 87 -0.619882 3 Cl dyy
89 -0.619809 3 Cl dzz 90 -0.455768 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061636D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453219 2 C s
39 0.072292 2 C s 43 -0.026568 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056294D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452748 4 C s
105 0.052677 4 C s 101 0.034208 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054756D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453583 1 C s
10 0.052879 1 C s 6 0.030890 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794106D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498198 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025657 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517324D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.904842 3 Cl pz 66 0.725698 3 Cl py
65 0.432978 3 Cl px 70 0.245271 3 Cl pz
69 0.196721 3 Cl py 68 0.117366 3 Cl px
73 0.033805 3 Cl pz 72 0.027483 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512558D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934693 3 Cl px 67 -0.731871 3 Cl pz
66 0.354889 3 Cl py 68 0.253264 3 Cl px
70 -0.198304 3 Cl pz 69 0.096162 3 Cl py
71 0.033705 3 Cl px 73 -0.026420 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512264D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.938733 3 Cl py 65 -0.688454 3 Cl px
67 -0.424037 3 Cl pz 69 0.254356 3 Cl py
68 -0.186537 3 Cl px 70 -0.114890 3 Cl pz
72 0.034217 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.561169D-01
MO Center= 4.1D-02, 1.2D-01, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427330 3 Cl s 35 0.321323 2 C s
62 -0.250168 3 Cl s 6 0.161333 1 C s
64 0.143425 3 Cl s 61 -0.130511 3 Cl s
101 0.129527 4 C s 31 -0.111050 2 C s
80 0.094806 3 Cl s 105 0.074411 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472498D-01
MO Center= -2.4D-01, 1.6D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487671 3 Cl s 62 -0.285338 3 Cl s
6 -0.270780 1 C s 64 0.201216 3 Cl s
35 -0.173329 2 C s 61 -0.148884 3 Cl s
101 -0.124105 4 C s 2 0.095756 1 C s
80 0.086953 3 Cl s 10 -0.078608 1 C s
Vector 11 Occ=1.000000D+00 E=-7.746960D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321002 4 C s 6 0.299352 1 C s
105 -0.151642 4 C s 35 -0.122465 2 C s
10 0.119244 1 C s 97 0.117643 4 C s
63 0.110372 3 Cl s 2 -0.105870 1 C s
36 -0.098439 2 C px 96 0.077624 4 C s
Vector 12 Occ=1.000000D+00 E=-6.625470D-01
MO Center= 8.8D-03, -7.4D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306161 2 C s 101 -0.234364 4 C s
63 -0.142095 3 Cl s 6 -0.131106 1 C s
105 -0.119885 4 C s 176 0.115142 10 H s
126 -0.110985 5 H s 175 0.109666 10 H s
31 -0.094277 2 C s 125 -0.093541 5 H s
Vector 13 Occ=1.000000D+00 E=-5.566739D-01
MO Center= -5.7D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220074 2 C s 136 0.165919 6 H s
102 0.163970 4 C px 38 -0.149777 2 C pz
98 0.119212 4 C px 135 0.116198 6 H s
9 -0.108598 1 C pz 42 -0.107371 2 C pz
146 0.100491 7 H s 176 0.099644 10 H s
Vector 14 Occ=1.000000D+00 E=-5.173230D-01
MO Center= -7.9D-01, -3.2D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192191 1 C py 166 -0.169273 9 H s
37 0.156886 2 C py 4 0.131351 1 C py
64 -0.125226 3 Cl s 165 -0.125304 9 H s
74 -0.123205 3 Cl px 76 -0.121554 3 Cl pz
12 0.120031 1 C py 9 0.109410 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.021219D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176747 5 H s 156 -0.150029 8 H s
103 -0.147928 4 C py 36 -0.145659 2 C px
9 -0.138956 1 C pz 125 0.125447 5 H s
7 0.124409 1 C px 75 0.117461 3 Cl py
38 -0.105076 2 C pz 99 -0.105256 4 C py
Vector 16 Occ=1.000000D+00 E=-4.484953D-01
MO Center= -2.3D-01, -6.1D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.198581 2 C px 7 0.183628 1 C px
40 -0.157507 2 C px 102 0.157954 4 C px
136 0.154009 6 H s 32 -0.127858 2 C px
106 0.126083 4 C px 146 -0.125332 7 H s
3 0.122479 1 C px 75 0.115687 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.441626D-01
MO Center= -8.1D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.165409 8 H s 43 -0.155534 2 C s
8 0.152177 1 C py 9 -0.142944 1 C pz
76 0.139692 3 Cl pz 37 -0.137311 2 C py
146 0.135352 7 H s 12 0.122947 1 C py
155 -0.122539 8 H s 176 -0.120007 10 H s
Vector 18 Occ=1.000000D+00 E=-4.249258D-01
MO Center= -4.1D-01, 1.2D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245035 3 Cl py 76 0.200732 3 Cl pz
66 -0.156555 3 Cl py 166 -0.156062 9 H s
38 -0.144864 2 C pz 64 0.133550 3 Cl s
42 -0.132025 2 C pz 37 -0.129523 2 C py
9 0.128373 1 C pz 67 -0.128389 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587196D-01
MO Center= 4.2D-01, 7.7D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.335546 3 Cl py 74 0.313939 3 Cl px
76 0.273396 3 Cl pz 78 -0.236778 3 Cl py
77 0.219071 3 Cl px 66 0.205620 3 Cl py
43 -0.198716 2 C s 65 -0.192631 3 Cl px
79 0.187605 3 Cl pz 67 -0.168155 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555946D-01
MO Center= 3.7D-01, 7.9D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.416208 3 Cl px 76 -0.299448 3 Cl pz
77 0.290212 3 Cl px 65 -0.255575 3 Cl px
79 -0.212749 3 Cl pz 71 0.194418 3 Cl px
67 0.183440 3 Cl pz 75 0.142738 3 Cl py
73 -0.139433 3 Cl pz 176 -0.131396 10 H s
Vector 21 Occ=0.000000D+00 E=-5.730780D-02
MO Center= 4.0D-01, -1.4D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.802008 2 C s 109 -0.749679 4 C s
80 -0.709848 3 Cl s 105 -0.558617 4 C s
46 0.444950 2 C pz 110 0.333876 4 C px
108 0.331635 4 C pz 39 0.318863 2 C s
112 0.223663 4 C pz 82 0.214695 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.018698D-03
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.842504 1 C s 43 -2.150213 2 C s
109 1.825213 4 C s 178 -1.334328 10 H s
168 -1.262687 9 H s 148 -1.033062 7 H s
44 0.867528 2 C px 138 -0.805703 6 H s
158 -0.808625 8 H s 46 -0.755964 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.609938D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237423 2 C s 14 -4.287225 1 C s
178 -3.139631 10 H s 158 1.681819 8 H s
128 1.558918 5 H s 138 -1.007263 6 H s
45 0.763829 2 C py 168 0.726237 9 H s
46 -0.688407 2 C pz 110 0.581960 4 C px
Vector 24 Occ=0.000000D+00 E= 1.868533D-02
MO Center= 5.4D-02, -1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.294204 1 C s 138 2.505639 6 H s
148 -2.173431 7 H s 43 -1.884014 2 C s
128 1.417272 5 H s 109 -1.282416 4 C s
110 -0.984329 4 C px 178 -0.971311 10 H s
46 -0.818882 2 C pz 16 0.646131 1 C py
Vector 25 Occ=0.000000D+00 E= 3.286333D-02
MO Center= -1.7D+00, -8.9D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.951547 9 H s 43 2.381186 2 C s
158 -2.187960 8 H s 148 -2.014701 7 H s
80 -1.567053 3 Cl s 17 0.972606 1 C pz
16 0.955294 1 C py 109 0.936836 4 C s
45 0.604479 2 C py 46 0.516520 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.240632D-02
MO Center= -7.0D-02, -8.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.072487 2 C s 138 4.539566 6 H s
14 -4.238991 1 C s 109 -4.210314 4 C s
178 -3.787834 10 H s 128 -3.490727 5 H s
148 2.505014 7 H s 110 -1.927510 4 C px
111 -1.598901 4 C py 112 1.578529 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.059362D-02
MO Center= -1.2D+00, -9.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.791654 4 C s 43 4.745501 2 C s
128 4.446118 5 H s 158 -4.423183 8 H s
148 4.099180 7 H s 138 -3.384783 6 H s
110 3.090971 4 C px 16 -2.010484 1 C py
46 1.222089 2 C pz 44 -1.210078 2 C px
Vector 28 Occ=0.000000D+00 E= 5.263448D-02
MO Center= 3.8D-01, 8.8D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.477003 1 C s 109 3.960835 4 C s
43 -3.829435 2 C s 80 -3.709494 3 Cl s
45 2.144142 2 C py 46 2.094777 2 C pz
82 1.567994 3 Cl py 168 -1.482410 9 H s
44 1.454334 2 C px 83 1.362815 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.356643D-02
MO Center= 2.7D-01, -4.1D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.395046 2 C s 109 -11.770800 4 C s
14 -8.550712 1 C s 46 3.787021 2 C pz
178 3.738208 10 H s 168 -3.429930 9 H s
15 -3.268126 1 C px 45 -2.646568 2 C py
44 -2.526804 2 C px 111 -2.538227 4 C py
Vector 30 Occ=0.000000D+00 E= 8.282801D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.075372 3 Cl s 45 3.742077 2 C py
158 -2.670895 8 H s 109 2.071544 4 C s
128 1.808287 5 H s 111 1.700430 4 C py
46 1.496239 2 C pz 16 -1.471074 1 C py
81 1.031195 3 Cl px 15 -1.014834 1 C px
Vector 31 Occ=0.000000D+00 E= 8.942775D-02
MO Center= -2.3D-01, -5.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.009888 2 C s 14 -12.778880 1 C s
109 -11.013643 4 C s 44 -4.187484 2 C px
15 -4.028314 1 C px 45 -3.408571 2 C py
178 3.277599 10 H s 46 3.212038 2 C pz
110 3.144063 4 C px 80 -2.966899 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084372D-01
MO Center= -4.0D-01, 4.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.525341 2 C s 109 -9.866700 4 C s
45 -5.150221 2 C py 168 3.407845 9 H s
158 -3.224074 8 H s 17 2.979196 1 C pz
138 -2.385675 6 H s 44 2.353238 2 C px
111 -2.244596 4 C py 16 1.976251 1 C py
Vector 33 Occ=0.000000D+00 E= 1.101503D-01
MO Center= 3.1D-01, -5.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.741265 2 C s 128 -4.411761 5 H s
109 3.087026 4 C s 111 -2.886188 4 C py
14 -2.807305 1 C s 112 1.720610 4 C pz
44 -1.708417 2 C px 148 -1.539924 7 H s
158 1.312925 8 H s 127 -1.045771 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147107D-01
MO Center= -5.9D-01, -8.4D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.789218 4 C s 14 -7.636374 1 C s
43 -7.465424 2 C s 44 -7.115710 2 C px
46 -4.984065 2 C pz 15 -4.762893 1 C px
80 4.183698 3 Cl s 111 4.128954 4 C py
45 3.644019 2 C py 168 -2.843074 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279417D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.864864 4 C s 14 -10.128308 1 C s
45 6.344198 2 C py 44 -3.290741 2 C px
158 -3.238186 8 H s 46 -3.178271 2 C pz
15 -3.108626 1 C px 16 -3.076581 1 C py
111 2.733607 4 C py 17 2.305678 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307746D-01
MO Center= 3.0D-01, -3.2D-02, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.360383 1 C s 44 12.012916 2 C px
43 -10.051979 2 C s 111 -5.840920 4 C py
128 -5.809627 5 H s 109 -5.501544 4 C s
15 5.441934 1 C px 112 3.023556 4 C pz
110 -2.722347 4 C px 148 -1.534881 7 H s
Vector 37 Occ=0.000000D+00 E= 1.360915D-01
MO Center= -3.2D-01, 1.8D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.249572 2 C s 80 -9.504082 3 Cl s
14 -6.034980 1 C s 109 -5.350350 4 C s
46 5.304436 2 C pz 15 -4.311134 1 C px
17 -3.231775 1 C pz 148 -3.058512 7 H s
178 -2.665888 10 H s 45 2.615466 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386397D-01
MO Center= -6.4D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.249899 1 C s 43 -10.386191 2 C s
44 5.395292 2 C px 109 -4.011560 4 C s
46 -3.691898 2 C pz 80 3.564712 3 Cl s
45 -3.328292 2 C py 168 -2.843506 9 H s
15 2.677633 1 C px 112 2.639511 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481602D-01
MO Center= 3.2D-02, -7.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.087142 2 C s 110 5.599832 4 C px
138 -5.330862 6 H s 109 -5.200703 4 C s
178 -4.926327 10 H s 148 3.663396 7 H s
15 3.394933 1 C px 158 2.809373 8 H s
44 2.438273 2 C px 16 -2.393319 1 C py
Vector 40 Occ=0.000000D+00 E= 1.508751D-01
MO Center= 2.7D-01, -9.5D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.130626 2 C pz 178 5.415638 10 H s
138 -5.055850 6 H s 17 -3.942939 1 C pz
109 3.543049 4 C s 158 3.366882 8 H s
80 -3.241877 3 Cl s 110 3.034807 4 C px
168 -2.714823 9 H s 105 -2.662138 4 C s
Vector 41 Occ=0.000000D+00 E= 1.596239D-01
MO Center= -4.7D-01, -4.6D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.471948 4 C s 43 -14.864379 2 C s
14 -8.274620 1 C s 148 -6.087931 7 H s
111 5.300861 4 C py 16 4.695887 1 C py
44 -3.905848 2 C px 110 -3.602534 4 C px
158 3.175638 8 H s 45 3.155683 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660393D-01
MO Center= -8.0D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.533787 2 C s 14 -17.949080 1 C s
109 -9.764103 4 C s 138 9.392505 6 H s
128 -8.322791 5 H s 110 -7.756193 4 C px
112 6.001397 4 C pz 178 -6.018536 10 H s
46 -3.882324 2 C pz 111 -3.666109 4 C py
Vector 43 Occ=0.000000D+00 E= 1.834819D-01
MO Center= -8.0D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.654251 2 C s 109 -27.245709 4 C s
14 -24.470771 1 C s 44 -8.436250 2 C px
46 7.751986 2 C pz 110 7.695796 4 C px
80 -6.355943 3 Cl s 45 -5.915170 2 C py
15 -4.702236 1 C px 148 4.641632 7 H s
Vector 44 Occ=0.000000D+00 E= 1.872072D-01
MO Center= -9.7D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.349640 4 C s 80 -7.756001 3 Cl s
168 7.295357 9 H s 14 -7.175463 1 C s
43 5.432490 2 C s 16 4.204237 1 C py
148 -3.893960 7 H s 45 3.583013 2 C py
105 -3.543583 4 C s 17 3.224663 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.177079D-01
MO Center= -9.6D-01, -2.9D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.064995 4 C s 43 -5.766885 2 C s
45 5.550158 2 C py 178 -4.480023 10 H s
46 -3.878771 2 C pz 111 2.867514 4 C py
147 -2.596827 7 H s 14 2.352567 1 C s
158 -2.342231 8 H s 177 -2.203955 10 H s
Vector 46 Occ=0.000000D+00 E= 2.321340D-01
MO Center= -7.3D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.230296 1 C s 43 -14.501038 2 C s
44 7.890020 2 C px 15 4.229634 1 C px
127 -3.449413 5 H s 110 -2.691926 4 C px
105 2.587619 4 C s 112 1.990793 4 C pz
167 -1.851695 9 H s 128 -1.676253 5 H s
Vector 47 Occ=0.000000D+00 E= 2.398927D-01
MO Center= -6.3D-01, -1.1D-02, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.280462 4 C s 80 -13.632306 3 Cl s
43 -11.103808 2 C s 45 8.992899 2 C py
110 -4.301483 4 C px 111 4.181613 4 C py
14 4.040334 1 C s 64 3.154332 3 Cl s
16 3.012828 1 C py 83 2.985939 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.500860D-01
MO Center= 1.4D-01, -3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.361544 2 C s 80 -19.121310 3 Cl s
14 -9.953538 1 C s 46 7.915960 2 C pz
109 -5.233092 4 C s 82 4.172532 3 Cl py
110 3.938987 4 C px 137 -3.664986 6 H s
83 3.424911 3 Cl pz 138 -3.271250 6 H s
Vector 49 Occ=0.000000D+00 E= 2.886814D-01
MO Center= 3.3D-01, -7.0D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.374145 2 C s 109 -12.708285 4 C s
14 -12.280881 1 C s 177 -5.167319 10 H s
44 5.116594 2 C px 110 -4.697636 4 C px
178 -4.637047 10 H s 111 -4.187923 4 C py
112 4.087886 4 C pz 138 3.829576 6 H s
Vector 50 Occ=0.000000D+00 E= 3.009575D-01
MO Center= -8.0D-01, -4.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.810084 1 C s 43 -10.836805 2 C s
10 9.077730 1 C s 39 -8.088768 2 C s
109 5.391582 4 C s 147 -4.094576 7 H s
148 -3.992401 7 H s 105 3.352034 4 C s
157 -3.177773 8 H s 127 -3.156480 5 H s
Vector 51 Occ=0.000000D+00 E= 3.116764D-01
MO Center= 2.8D-02, -7.0D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.927370 1 C s 109 -9.232578 4 C s
110 6.251528 4 C px 46 5.931992 2 C pz
39 -5.581923 2 C s 105 4.826675 4 C s
15 4.472625 1 C px 138 -4.458134 6 H s
45 -4.188317 2 C py 178 3.572800 10 H s
Vector 52 Occ=0.000000D+00 E= 3.367085D-01
MO Center= -7.1D-01, -4.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.897030 2 C s 109 -24.304570 4 C s
80 -18.760463 3 Cl s 46 8.008241 2 C pz
157 -5.728279 8 H s 177 -5.440426 10 H s
14 5.334917 1 C s 111 -5.029619 4 C py
110 4.789356 4 C px 167 -3.761597 9 H s
Vector 53 Occ=0.000000D+00 E= 4.156150D-01
MO Center= -6.3D-01, -3.8D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.940981 1 C s 105 -6.766213 4 C s
14 4.719325 1 C s 6 -2.464486 1 C s
167 -2.475852 9 H s 44 2.440637 2 C px
101 2.330508 4 C s 43 -2.091973 2 C s
39 2.015445 2 C s 157 -1.841376 8 H s
Vector 54 Occ=0.000000D+00 E= 4.239774D-01
MO Center= 2.1D-01, 2.3D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.676201 2 C s 105 -6.611587 4 C s
109 -6.224495 4 C s 14 -5.542127 1 C s
80 -4.121531 3 Cl s 10 -3.738079 1 C s
45 -2.589220 2 C py 39 -2.465601 2 C s
101 2.464586 4 C s 46 2.380726 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.421380D-01
MO Center= -5.6D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.065662 2 C s 109 -6.240750 4 C s
46 5.355450 2 C pz 105 -4.210760 4 C s
10 -3.933337 1 C s 110 3.794771 4 C px
178 3.709749 10 H s 44 -3.525593 2 C px
80 -3.496868 3 Cl s 39 3.381472 2 C s
Vector 56 Occ=0.000000D+00 E= 4.513864D-01
MO Center= -2.9D-01, -7.7D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.055166 2 C s 10 4.885960 1 C s
128 4.369169 5 H s 110 3.767665 4 C px
80 -3.596650 3 Cl s 138 -3.340104 6 H s
147 -2.926927 7 H s 112 -2.671054 4 C pz
39 -2.273682 2 C s 127 2.185923 5 H s
Vector 57 Occ=0.000000D+00 E= 4.621625D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.419098 4 C s 43 -7.589539 2 C s
105 -5.823713 4 C s 39 4.933057 2 C s
45 3.399662 2 C py 64 -3.043047 3 Cl s
80 -2.478110 3 Cl s 111 2.196390 4 C py
101 2.125690 4 C s 148 -2.108442 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801758D-01
MO Center= -1.6D-01, -2.6D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.386749 4 C s 39 -5.264109 2 C s
10 4.899004 1 C s 43 -3.046949 2 C s
109 -2.922701 4 C s 64 2.498366 3 Cl s
46 2.306802 2 C pz 17 -2.210838 1 C pz
128 1.977432 5 H s 101 -1.915532 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940025D-01
MO Center= 3.4D-02, 1.8D-01, -9.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.391290 4 C s 10 6.619621 1 C s
43 -5.051991 2 C s 14 -3.642967 1 C s
80 3.240689 3 Cl s 39 -2.769034 2 C s
44 -2.243617 2 C px 6 -1.862880 1 C s
45 1.729905 2 C py 46 -1.688245 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.993215D-01
MO Center= 3.2D-01, 8.0D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.151434 2 C s 10 -3.443913 1 C s
14 3.127713 1 C s 44 2.107691 2 C px
105 -1.996977 4 C s 77 -1.860080 3 Cl px
138 -1.817534 6 H s 15 1.621171 1 C px
43 -1.403675 2 C s 110 1.222469 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093903D-01
MO Center= -2.2D-01, 6.9D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.799247 2 C s 14 -11.909717 1 C s
10 9.202094 1 C s 39 -8.950740 2 C s
46 6.825358 2 C pz 80 -5.546194 3 Cl s
109 -5.554971 4 C s 44 -4.794703 2 C px
178 3.604118 10 H s 15 -2.729660 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261303D-01
MO Center= -8.7D-02, -6.3D-02, -4.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.511718 2 C s 14 -11.551428 1 C s
80 -5.076759 3 Cl s 105 -2.656815 4 C s
44 -2.378635 2 C px 64 2.378724 3 Cl s
178 -2.314728 10 H s 168 2.299977 9 H s
177 -2.250251 10 H s 15 -2.115475 1 C px
Vector 63 Occ=0.000000D+00 E= 5.351908D-01
MO Center= 2.7D-01, -4.9D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.458255 2 C s 39 9.687458 2 C s
109 4.556853 4 C s 35 -2.616812 2 C s
111 2.400235 4 C py 45 2.039139 2 C py
107 -1.920620 4 C py 46 -1.754988 2 C pz
44 -1.578203 2 C px 58 -1.351020 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.471683D-01
MO Center= 1.4D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.753287 4 C s 109 -6.366260 4 C s
39 -3.833777 2 C s 43 3.790482 2 C s
64 -2.439214 3 Cl s 101 -2.376073 4 C s
45 -2.174962 2 C py 138 2.094222 6 H s
80 1.443434 3 Cl s 122 -1.442897 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543688D-01
MO Center= -3.4D-01, -3.2D-01, -4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.662888 2 C s 10 -7.247827 1 C s
43 4.888856 2 C s 177 -3.217466 10 H s
80 -2.787658 3 Cl s 14 2.767722 1 C s
35 -2.651522 2 C s 109 -2.388514 4 C s
6 2.130643 1 C s 158 -2.100277 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709430D-01
MO Center= -3.8D-01, -7.7D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.505422 2 C s 43 -8.497429 2 C s
105 -6.667578 4 C s 80 4.819113 3 Cl s
109 3.496622 4 C s 110 -3.251903 4 C px
46 -2.945472 2 C pz 35 -2.646651 2 C s
10 -2.583132 1 C s 64 -2.366694 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.764398D-01
MO Center= -9.0D-01, -7.6D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.746021 1 C s 10 7.519177 1 C s
167 -3.782393 9 H s 105 3.719971 4 C s
43 -3.654858 2 C s 80 -3.435534 3 Cl s
6 -2.518684 1 C s 13 -2.455997 1 C pz
44 2.364966 2 C px 127 -2.366474 5 H s
Vector 68 Occ=0.000000D+00 E= 5.910812D-01
MO Center= -1.2D+00, -1.0D-01, -5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.198900 1 C s 147 -3.457928 7 H s
44 2.537654 2 C px 11 -2.445804 1 C px
12 2.232317 1 C py 128 -2.071293 5 H s
6 -2.002293 1 C s 137 1.984830 6 H s
148 1.959894 7 H s 110 -1.876866 4 C px
Vector 69 Occ=0.000000D+00 E= 6.041562D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.331193 2 C s 14 -5.482896 1 C s
80 -4.488310 3 Cl s 105 -3.882741 4 C s
177 -2.490886 10 H s 39 2.210993 2 C s
41 1.934277 2 C py 148 -1.753305 7 H s
109 -1.593320 4 C s 12 -1.464083 1 C py
Vector 70 Occ=0.000000D+00 E= 6.139883D-01
MO Center= -1.2D+00, -5.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.130429 2 C s 80 -4.393713 3 Cl s
105 -3.571878 4 C s 11 -3.476649 1 C px
157 -3.100330 8 H s 35 -2.681460 2 C s
14 2.592476 1 C s 43 2.401903 2 C s
158 2.364177 8 H s 15 2.318360 1 C px
Vector 71 Occ=0.000000D+00 E= 6.197209D-01
MO Center= -1.1D-02, -3.2D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.093540 1 C s 80 -4.058856 3 Cl s
105 3.804855 4 C s 44 3.430829 2 C px
39 2.981941 2 C s 137 -2.045910 6 H s
41 1.953572 2 C py 40 -1.686539 2 C px
127 -1.521296 5 H s 177 -1.490012 10 H s
Vector 72 Occ=0.000000D+00 E= 6.221380D-01
MO Center= -3.3D-01, -2.7D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.421214 2 C s 109 -10.703229 4 C s
64 -4.492399 3 Cl s 10 -4.320816 1 C s
39 4.263903 2 C s 14 -4.079828 1 C s
110 2.997760 4 C px 45 -2.412328 2 C py
167 -2.309920 9 H s 147 2.083915 7 H s
Vector 73 Occ=0.000000D+00 E= 6.407202D-01
MO Center= 1.9D-01, -7.1D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.574777 2 C s 14 -16.114148 1 C s
39 10.048952 2 C s 109 -8.368575 4 C s
10 -6.620489 1 C s 177 -5.232240 10 H s
64 -4.877629 3 Cl s 105 -3.440790 4 C s
15 -3.153463 1 C px 178 -2.505622 10 H s
Vector 74 Occ=0.000000D+00 E= 6.665857D-01
MO Center= -3.9D-01, -2.9D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.365310 2 C s 109 -15.085645 4 C s
10 8.777715 1 C s 64 -7.611799 3 Cl s
157 -4.919310 8 H s 110 3.809491 4 C px
45 -3.287083 2 C py 46 3.118358 2 C pz
167 -3.090378 9 H s 63 2.760466 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.778655D-01
MO Center= 2.2D-01, -1.1D+00, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.615629 1 C s 43 -6.213974 2 C s
80 4.309646 3 Cl s 137 3.886653 6 H s
44 3.584128 2 C px 46 -3.392430 2 C pz
64 -3.280334 3 Cl s 127 -3.116297 5 H s
110 -3.035389 4 C px 39 2.990252 2 C s
Vector 76 Occ=0.000000D+00 E= 6.952370D-01
MO Center= 1.6D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.982220 2 C s 105 -10.489687 4 C s
109 8.762178 4 C s 80 -8.054169 3 Cl s
10 5.389807 1 C s 107 -5.237978 4 C py
41 -4.444615 2 C py 45 4.303182 2 C py
40 3.509632 2 C px 43 3.049889 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321486D-01
MO Center= -3.2D-01, -5.3D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.405404 2 C s 80 -11.282012 3 Cl s
109 -10.514790 4 C s 39 -7.562348 2 C s
14 5.015682 1 C s 46 4.753149 2 C pz
64 4.687419 3 Cl s 157 -3.433614 8 H s
105 3.167190 4 C s 35 3.102802 2 C s
Vector 78 Occ=0.000000D+00 E= 7.408222D-01
MO Center= -4.9D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.656772 2 C s 39 -15.925161 2 C s
14 -10.984074 1 C s 10 10.535706 1 C s
109 -8.578953 4 C s 35 4.273389 2 C s
40 4.216520 2 C px 105 3.429933 4 C s
11 3.097705 1 C px 58 2.628521 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.944994D-01
MO Center= -1.3D-01, -6.2D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.536083 2 C s 39 10.112816 2 C s
14 8.476016 1 C s 10 -4.515404 1 C s
105 -3.696029 4 C s 35 -2.808688 2 C s
80 2.133455 3 Cl s 110 2.102910 4 C px
11 -1.951422 1 C px 109 1.869797 4 C s
Vector 80 Occ=0.000000D+00 E= 8.065712D-01
MO Center= -3.5D-01, -6.6D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.406029 1 C s 39 3.051948 2 C s
43 -2.890577 2 C s 109 2.549759 4 C s
106 -2.459189 4 C px 12 2.117530 1 C py
136 1.975314 6 H s 105 -1.852578 4 C s
147 -1.608110 7 H s 40 1.570618 2 C px
Vector 81 Occ=0.000000D+00 E= 8.588428D-01
MO Center= -4.4D-01, -4.0D-01, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.156595 1 C s 39 -4.866138 2 C s
14 -4.518835 1 C s 105 -3.491773 4 C s
43 3.252287 2 C s 64 2.777561 3 Cl s
109 2.006431 4 C s 6 -1.829476 1 C s
11 1.593947 1 C px 110 -1.298772 4 C px
Vector 82 Occ=0.000000D+00 E= 8.730139D-01
MO Center= 1.1D-01, 2.5D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.742802 2 C s 64 7.416288 3 Cl s
39 -5.525629 2 C s 80 -4.930829 3 Cl s
63 -2.776105 3 Cl s 105 -1.814775 4 C s
90 -1.705048 3 Cl dxx 93 -1.501280 3 Cl dyy
35 1.444795 2 C s 82 1.402845 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.114444D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.793363 4 C px 40 -1.491679 2 C px
136 -1.483578 6 H s 44 1.423846 2 C px
110 -1.388883 4 C px 43 1.241849 2 C s
128 -1.206251 5 H s 108 -1.199862 4 C pz
80 -1.142262 3 Cl s 138 1.138720 6 H s
Vector 84 Occ=0.000000D+00 E= 9.552782D-01
MO Center= -5.2D-01, -9.6D-01, -8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.923452 1 C s 43 -2.289306 2 C s
109 2.291412 4 C s 39 -2.261263 2 C s
106 -2.032728 4 C px 40 1.965677 2 C px
136 1.162694 6 H s 44 -1.057972 2 C px
14 -0.914610 1 C s 11 0.856809 1 C px
Vector 85 Occ=0.000000D+00 E= 9.719638D-01
MO Center= 3.3D-01, -1.2D+00, -4.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.828630 2 C s 109 -6.100743 4 C s
10 -3.915301 1 C s 105 3.753857 4 C s
39 -3.098439 2 C s 42 -3.108057 2 C pz
80 -2.738951 3 Cl s 64 2.691151 3 Cl s
46 1.549013 2 C pz 41 1.484289 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011030D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.321628 2 C pz 39 3.608578 2 C s
40 -3.235547 2 C px 41 -2.907606 2 C py
105 -2.615068 4 C s 176 2.554070 10 H s
177 2.135695 10 H s 106 1.951935 4 C px
13 -1.780379 1 C pz 11 -1.677159 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044908D+00
MO Center= -3.9D-01, -7.1D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.071733 3 Cl s 10 -3.624184 1 C s
43 -3.545478 2 C s 39 3.117550 2 C s
105 -2.801611 4 C s 41 -2.184046 2 C py
46 -2.073599 2 C pz 14 1.957891 1 C s
110 -1.784219 4 C px 6 1.610407 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057840D+00
MO Center= 2.4D-02, -6.0D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.950099 2 C s 64 -5.801964 3 Cl s
14 3.065369 1 C s 35 -2.302696 2 C s
43 -2.078022 2 C s 109 1.929621 4 C s
63 1.919768 3 Cl s 58 -1.713258 2 C dzz
177 -1.552522 10 H s 46 -1.336816 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.086103D+00
MO Center= -7.1D-01, -4.3D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.512826 4 C s 43 5.179948 2 C s
39 4.169174 2 C s 109 -1.875376 4 C s
107 -1.810874 4 C py 12 -1.783655 1 C py
101 1.582798 4 C s 14 -1.519421 1 C s
80 -1.458422 3 Cl s 146 1.250788 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107542D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.799543 4 C s 41 -2.409601 2 C py
14 -2.140246 1 C s 12 1.944266 1 C py
40 1.852836 2 C px 64 -1.846026 3 Cl s
105 -1.638321 4 C s 10 1.432097 1 C s
39 1.412778 2 C s 146 -1.415674 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159945D+00
MO Center= -9.7D-01, -3.6D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.887788 1 C pz 42 -3.687832 2 C pz
10 3.348815 1 C s 43 -2.609869 2 C s
41 -2.140192 2 C py 39 -1.988046 2 C s
166 1.729663 9 H s 14 1.670978 1 C s
12 1.636658 1 C py 6 -1.554439 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186254D+00
MO Center= -9.6D-01, -3.4D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.606413 2 C s 39 7.037979 2 C s
14 -4.790188 1 C s 10 -4.416879 1 C s
64 -3.726180 3 Cl s 105 -3.077661 4 C s
109 -2.564298 4 C s 44 -2.487346 2 C px
27 2.156447 1 C dyy 6 2.067707 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200846D+00
MO Center= -4.8D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.987217 2 C s 109 -4.458023 4 C s
41 4.039989 2 C py 105 -3.447061 4 C s
101 3.098887 4 C s 46 2.951577 2 C pz
64 -2.937417 3 Cl s 119 2.632876 4 C dxx
10 -2.484453 1 C s 80 -2.496134 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.218024D+00
MO Center= -1.9D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.950759 2 C s 39 -3.621156 2 C s
14 -3.524202 1 C s 10 2.741352 1 C s
42 -2.394714 2 C pz 64 2.093637 3 Cl s
35 1.733759 2 C s 101 1.585015 4 C s
109 -1.424302 4 C s 105 -1.415586 4 C s
Vector 95 Occ=0.000000D+00 E= 1.237162D+00
MO Center= -5.0D-01, -7.2D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.085146 4 C s 43 -3.924012 2 C s
101 -3.797714 4 C s 10 -2.896292 1 C s
119 -2.726737 4 C dxx 46 -2.654561 2 C pz
124 -2.650695 4 C dzz 80 1.674742 3 Cl s
122 -1.675252 4 C dyy 12 -1.658281 1 C py
Vector 96 Occ=0.000000D+00 E= 1.269086D+00
MO Center= -3.4D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.618402 2 C s 105 -10.000634 4 C s
39 9.873079 2 C s 14 -4.428442 1 C s
107 -4.048321 4 C py 10 -3.743306 1 C s
64 -2.513081 3 Cl s 101 2.472382 4 C s
80 -2.374308 3 Cl s 42 2.263595 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284728D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.083773 1 C s 105 -3.951389 4 C s
11 3.760413 1 C px 109 3.686427 4 C s
6 -3.302175 1 C s 29 -3.090590 1 C dzz
40 2.771311 2 C px 27 -2.407863 1 C dyy
43 -2.108504 2 C s 157 -1.772724 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319617D+00
MO Center= -3.6D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.373966 2 C px 43 -4.373845 2 C s
10 3.316807 1 C s 109 3.148437 4 C s
11 2.468739 1 C px 24 2.042637 1 C dxx
107 -1.829674 4 C py 127 -1.799156 5 H s
110 -1.723541 4 C px 105 -1.653911 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340243D+00
MO Center= -9.1D-01, -4.9D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.915840 4 C s 41 3.664506 2 C py
109 -3.320075 4 C s 10 -2.699954 1 C s
64 -2.536753 3 Cl s 107 2.542539 4 C py
80 2.180672 3 Cl s 106 -1.980330 4 C px
44 1.809809 2 C px 39 -1.795196 2 C s
Vector 100 Occ=0.000000D+00 E= 1.345349D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.929439 2 C s 39 -7.038523 2 C s
109 -5.588695 4 C s 14 -3.977000 1 C s
35 3.111080 2 C s 58 3.003608 2 C dzz
105 1.997240 4 C s 53 1.823247 2 C dxx
40 1.695818 2 C px 80 -1.682326 3 Cl s
Vector 101 Occ=0.000000D+00 E= 1.387090D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681694 1 C s 40 -2.770308 2 C px
39 -2.569149 2 C s 119 2.353868 4 C dxx
136 -2.203719 6 H s 10 -2.109632 1 C s
101 2.067846 4 C s 43 -1.814433 2 C s
122 1.616551 4 C dyy 11 1.566583 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404075D+00
MO Center= -3.3D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.472862 1 C s 39 3.294827 2 C s
6 -3.123900 1 C s 24 -2.713376 1 C dxx
40 -2.239323 2 C px 43 -2.208963 2 C s
27 -2.030476 1 C dyy 146 2.003789 7 H s
29 -1.768748 1 C dzz 57 -1.690110 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433233D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.479120 2 C s 10 -3.111225 1 C s
146 -3.052504 7 H s 39 -2.554433 2 C s
101 2.477155 4 C s 27 2.442780 1 C dyy
80 -2.370052 3 Cl s 6 2.355965 1 C s
119 2.329486 4 C dxx 41 2.217252 2 C py
Vector 104 Occ=0.000000D+00 E= 1.456110D+00
MO Center= -1.2D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.273488 2 C s 39 -6.647323 2 C s
109 -3.494960 4 C s 40 3.218868 2 C px
56 2.922205 2 C dyy 14 -2.855334 1 C s
6 2.681687 1 C s 35 2.622989 2 C s
24 2.555715 1 C dxx 29 2.554629 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477991D+00
MO Center= -4.3D-01, -1.6D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.270084 2 C s 109 -7.293691 4 C s
39 5.934944 2 C s 177 -3.857657 10 H s
14 -3.618861 1 C s 80 -3.118738 3 Cl s
10 -2.217964 1 C s 28 -1.812388 1 C dyz
26 1.448056 1 C dxz 111 -1.440017 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494597D+00
MO Center= -2.9D-03, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.050960 2 C s 43 -7.196562 2 C s
109 5.642310 4 C s 10 -3.795861 1 C s
35 -3.104890 2 C s 105 -3.116292 4 C s
137 -2.501128 6 H s 53 -2.189557 2 C dxx
106 2.132981 4 C px 167 2.047925 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500077D+00
MO Center= -6.8D-01, -8.2D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.318916 4 C s 156 3.444000 8 H s
109 -3.243765 4 C s 166 -2.940102 9 H s
13 -2.846633 1 C pz 126 2.708010 5 H s
28 2.623834 1 C dyz 176 -2.526508 10 H s
122 -2.289884 4 C dyy 101 -1.966719 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514091D+00
MO Center= -7.1D-01, -3.8D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.222126 1 C s 6 -5.340349 1 C s
29 -4.868272 1 C dzz 14 -4.007354 1 C s
39 -3.454048 2 C s 166 3.437529 9 H s
27 -3.396465 1 C dyy 24 -3.352270 1 C dxx
156 2.780301 8 H s 12 2.243027 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536720D+00
MO Center= -8.0D-02, -1.2D+00, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.974736 2 C s 39 -7.965761 2 C s
10 6.929835 1 C s 35 3.574600 2 C s
6 -3.447442 1 C s 80 -3.243598 3 Cl s
105 3.140252 4 C s 58 3.077756 2 C dzz
14 -3.014331 1 C s 56 2.952873 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585149D+00
MO Center= -3.3D-01, -6.3D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.123468 4 C s 109 -6.832052 4 C s
39 -6.319683 2 C s 43 6.160090 2 C s
10 4.076469 1 C s 14 2.817691 1 C s
124 -2.612283 4 C dzz 157 -2.489021 8 H s
26 -2.452662 1 C dxz 53 2.410873 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598469D+00
MO Center= -5.7D-01, -5.8D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.592523 2 C s 10 -7.255060 1 C s
43 -4.763091 2 C s 109 3.776220 4 C s
56 -3.252967 2 C dyy 35 -3.047950 2 C s
58 -2.953865 2 C dzz 53 -2.599248 2 C dxx
167 2.110849 9 H s 64 1.962168 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622276D+00
MO Center= -8.2D-01, -4.2D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.871701 2 C s 105 -7.048635 4 C s
10 5.947973 1 C s 39 3.014573 2 C s
176 -3.003293 10 H s 55 -2.716227 2 C dxz
80 -2.612999 3 Cl s 177 -2.509024 10 H s
26 -2.428715 1 C dxz 157 -2.429625 8 H s
Vector 113 Occ=0.000000D+00 E= 1.634599D+00
MO Center= -9.9D-01, -3.5D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.296730 2 C s 14 10.197774 1 C s
43 -9.063355 2 C s 35 -5.758737 2 C s
58 -4.717110 2 C dzz 176 4.399796 10 H s
105 -3.970660 4 C s 6 3.610102 1 C s
56 -3.601562 2 C dyy 53 -3.197820 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734094D+00
MO Center= -2.9D-01, -7.7D-01, -7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.812272 3 Cl s 136 -5.224965 6 H s
10 4.486046 1 C s 109 4.381990 4 C s
119 4.324590 4 C dxx 6 -3.554192 1 C s
27 -3.377716 1 C dyy 176 2.874163 10 H s
43 -2.854739 2 C s 101 2.845873 4 C s
Vector 115 Occ=0.000000D+00 E= 1.764244D+00
MO Center= -1.2D-01, -4.5D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.120046 3 Cl s 43 4.857378 2 C s
14 4.794714 1 C s 64 4.449841 3 Cl s
126 -4.341759 5 H s 6 3.374262 1 C s
54 3.337639 2 C dxy 101 3.197514 4 C s
123 -3.071921 4 C dyz 53 -2.697687 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.833454D+00
MO Center= 2.7D-01, 3.2D-01, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.319764 3 Cl s 39 -5.842176 2 C s
80 -5.036286 3 Cl s 90 -4.327832 3 Cl dxx
93 -4.316466 3 Cl dyy 95 -4.329362 3 Cl dzz
35 3.064372 2 C s 53 2.940212 2 C dxx
136 2.665368 6 H s 101 -2.593335 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357125D+00
MO Center= 3.6D-01, 8.4D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.064571 4 C s 14 -1.642820 1 C s
74 -1.623526 3 Cl px 71 1.456162 3 Cl px
75 1.234001 3 Cl py 43 -1.220268 2 C s
72 -1.115206 3 Cl py 77 0.952138 3 Cl px
78 -0.799317 3 Cl py 44 -0.723316 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372765D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.545851 2 C s 39 -2.668775 2 C s
76 1.586000 3 Cl pz 73 -1.426446 3 Cl pz
80 -1.253207 3 Cl s 109 -1.215542 4 C s
74 -1.208286 3 Cl px 14 -1.122461 1 C s
10 1.075548 1 C s 71 1.070881 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458093D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.303928 2 C s 39 2.938480 2 C s
14 -2.224279 1 C s 10 -1.839205 1 C s
105 -1.821361 4 C s 109 -1.495374 4 C s
85 1.155093 3 Cl dxy 6 0.830826 1 C s
86 -0.783489 3 Cl dxz 176 -0.773277 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478490D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.211607 2 C s 105 -1.954747 4 C s
109 -1.725637 4 C s 10 1.652265 1 C s
14 1.211728 1 C s 80 -1.111535 3 Cl s
46 0.905493 2 C pz 107 -0.900119 4 C py
40 0.817820 2 C px 86 -0.799478 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492724D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.057703 3 Cl s 75 1.557915 3 Cl py
109 -1.368458 4 C s 42 1.337994 2 C pz
76 1.269352 3 Cl pz 72 -1.173828 3 Cl py
39 1.141137 2 C s 45 -1.088371 2 C py
73 -0.935252 3 Cl pz 46 -0.869771 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542715D+00
MO Center= 6.5D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.869539 2 C s 40 -1.549533 2 C px
10 -1.516908 1 C s 86 1.096458 3 Cl dxz
101 1.097683 4 C s 156 1.099715 8 H s
43 1.037120 2 C s 126 -1.027072 5 H s
136 -1.025755 6 H s 146 0.924446 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589308D+00
MO Center= 3.8D-01, 6.7D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.098947 2 C s 14 -2.814299 1 C s
39 -2.803013 2 C s 109 -1.818662 4 C s
41 1.211221 2 C py 46 -1.157267 2 C pz
177 -0.935189 10 H s 80 0.923310 3 Cl s
105 0.909686 4 C s 126 -0.876500 5 H s
Vector 124 Occ=0.000000D+00 E= 2.648850D+00
MO Center= -1.0D+00, -1.9D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.892752 2 C s 176 2.736255 10 H s
146 -2.653264 7 H s 39 -2.639795 2 C s
109 -2.317195 4 C s 156 2.194010 8 H s
13 -1.948333 1 C pz 42 1.690575 2 C pz
166 -1.459228 9 H s 14 -1.419555 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739180D+00
MO Center= 1.9D-01, 1.9D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.532777 3 Cl s 43 -3.821939 2 C s
39 -3.171879 2 C s 14 2.009537 1 C s
136 -1.835200 6 H s 94 1.414873 3 Cl dyz
90 -1.349545 3 Cl dxx 166 1.338702 9 H s
42 -1.306633 2 C pz 88 -1.163226 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754149D+00
MO Center= -2.4D-01, -4.8D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.447285 3 Cl s 109 4.277070 4 C s
166 -2.872305 9 H s 136 2.757507 6 H s
43 -2.620804 2 C s 39 -1.512011 2 C s
41 -1.489711 2 C py 45 1.460219 2 C py
63 -1.408500 3 Cl s 90 -1.204868 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.792462D+00
MO Center= 1.2D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.113293 5 H s 109 2.288366 4 C s
101 -1.605729 4 C s 128 -1.477593 5 H s
125 -1.315683 5 H s 43 -1.271275 2 C s
108 -1.261448 4 C pz 14 1.235078 1 C s
110 -1.092611 4 C px 119 -1.077937 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.859217D+00
MO Center= -2.8D-01, -4.5D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.025401 7 H s 136 2.872801 6 H s
43 2.847117 2 C s 14 -2.579248 1 C s
12 1.791066 1 C py 106 -1.718726 4 C px
39 -1.586894 2 C s 10 1.374973 1 C s
110 1.149528 4 C px 148 1.062455 7 H s
Vector 129 Occ=0.000000D+00 E= 2.891429D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.979479 10 H s 10 -2.302094 1 C s
14 1.619991 1 C s 166 1.591668 9 H s
126 -1.303319 5 H s 104 1.191671 4 C pz
40 -1.148228 2 C px 136 0.997024 6 H s
57 0.913524 2 C dyz 184 0.883478 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939052D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.338639 10 H s 156 -2.314133 8 H s
136 -2.071885 6 H s 42 2.032702 2 C pz
35 -1.655022 2 C s 41 -1.591428 2 C py
106 1.586319 4 C px 178 -1.463761 10 H s
105 -1.350526 4 C s 46 -1.338055 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.990986D+00
MO Center= -4.1D-01, -9.1D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.262703 1 C s 43 -5.210233 2 C s
166 2.810109 9 H s 156 2.111500 8 H s
126 1.959248 5 H s 101 -1.943629 4 C s
109 1.933519 4 C s 136 1.879045 6 H s
6 -1.837201 1 C s 146 1.610324 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047968D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.786923 8 H s 10 2.685193 1 C s
126 1.893164 5 H s 166 -1.480565 9 H s
105 -1.323623 4 C s 106 0.998637 4 C px
43 0.969522 2 C s 164 0.924489 8 H pz
123 0.898888 4 C dyz 36 0.879800 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155283D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.534898 7 H s 136 1.686737 6 H s
10 -1.505143 1 C s 43 -1.390308 2 C s
12 -1.238495 1 C py 105 -1.110762 4 C s
109 1.077376 4 C s 25 0.778503 1 C dxy
120 0.766927 4 C dxy 8 -0.716476 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211080D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.668030 2 C s 166 -2.293185 9 H s
156 1.390216 8 H s 28 1.325051 1 C dyz
13 -1.273257 1 C pz 176 1.193524 10 H s
26 1.101431 1 C dxz 80 -0.983802 3 Cl s
42 0.891417 2 C pz 17 0.874545 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.250589D+00
MO Center= -9.8D-01, -4.0D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.408150 2 C s 109 -1.807309 4 C s
156 1.587475 8 H s 14 -1.410183 1 C s
39 -1.343654 2 C s 146 -1.147959 7 H s
26 0.969327 1 C dxz 126 0.965709 5 H s
58 0.880897 2 C dzz 176 -0.847616 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332923D+00
MO Center= 1.8D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.065357 1 C s 43 -2.061525 2 C s
126 -1.637345 5 H s 146 -1.153596 7 H s
121 -1.138221 4 C dxz 115 1.036093 4 C dxz
166 -0.999810 9 H s 105 0.955533 4 C s
119 -0.829305 4 C dxx 176 -0.799530 10 H s
Vector 137 Occ=0.000000D+00 E= 3.351240D+00
MO Center= 3.3D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.306574 1 C s 39 -1.935265 2 C s
120 -1.780954 4 C dxy 40 1.427295 2 C px
109 1.122704 4 C s 114 1.108757 4 C dxy
123 0.999040 4 C dyz 106 -0.976970 4 C px
127 -0.951034 5 H s 42 -0.876091 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.385334D+00
MO Center= 7.8D-03, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.916054 2 C s 109 -2.307149 4 C s
35 1.860512 2 C s 41 -1.768270 2 C py
53 1.668658 2 C dxx 64 1.616470 3 Cl s
40 -1.529393 2 C px 101 -1.522400 4 C s
10 -1.486399 1 C s 126 1.466791 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423377D+00
MO Center= -7.3D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.941123 1 C s 39 -3.540305 2 C s
11 2.543442 1 C px 6 -2.424327 1 C s
43 -2.005191 2 C s 40 1.994417 2 C px
146 1.931205 7 H s 109 1.868626 4 C s
29 -1.832544 1 C dzz 27 -1.795006 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.445952D+00
MO Center= 1.1D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.145698 4 C s 10 -2.098189 1 C s
39 -1.578108 2 C s 109 -1.412747 4 C s
42 -1.297680 2 C pz 137 1.286773 6 H s
126 -1.089933 5 H s 110 -0.978442 4 C px
136 -0.937376 6 H s 138 0.869059 6 H s
Vector 141 Occ=0.000000D+00 E= 3.490710D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.310037 4 C s 6 1.234021 1 C s
27 1.082306 1 C dyy 53 -1.063844 2 C dxx
146 -1.057699 7 H s 43 -0.994046 2 C s
156 -0.926993 8 H s 105 0.885829 4 C s
24 0.844362 1 C dxx 35 -0.820762 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516055D+00
MO Center= -5.8D-01, -6.3D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.375834 2 C pz 43 -2.345577 2 C s
109 2.007442 4 C s 176 1.848344 10 H s
101 -1.597775 4 C s 41 -1.560821 2 C py
136 1.494360 6 H s 40 1.441008 2 C px
11 1.348607 1 C px 10 1.289979 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530540D+00
MO Center= -5.1D-01, -5.0D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.174764 2 C s 10 -3.272701 1 C s
40 -2.784757 2 C px 43 -2.299153 2 C s
11 -2.154239 1 C px 14 1.578160 1 C s
105 -1.408215 4 C s 24 -1.260635 1 C dxx
26 -1.226938 1 C dxz 36 -1.125694 2 C px
Vector 144 Occ=0.000000D+00 E= 3.541058D+00
MO Center= -7.3D-01, -4.8D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.758648 2 C py 43 1.503240 2 C s
136 -1.447673 6 H s 57 1.434020 2 C dyz
25 -1.422682 1 C dxy 12 -1.313854 1 C py
101 1.264440 4 C s 28 1.085293 1 C dyz
10 0.972551 1 C s 13 -0.944293 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.569247D+00
MO Center= -8.2D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.003520 8 H s 57 1.778059 2 C dyz
9 -1.731705 1 C pz 105 -1.734278 4 C s
10 1.304239 1 C s 109 1.243131 4 C s
176 1.231882 10 H s 126 -1.041249 5 H s
40 1.016237 2 C px 41 -0.986229 2 C py
Vector 146 Occ=0.000000D+00 E= 3.596880D+00
MO Center= -1.8D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.248172 2 C s 109 2.986891 4 C s
43 -2.741550 2 C s 105 -2.012882 4 C s
176 1.744761 10 H s 41 -1.646669 2 C py
42 1.565796 2 C pz 58 -1.529206 2 C dzz
54 1.399747 2 C dxy 106 1.337588 4 C px
Vector 147 Occ=0.000000D+00 E= 3.649291D+00
MO Center= -2.1D-01, -5.0D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.906826 2 C s 105 -2.787658 4 C s
55 2.748933 2 C dxz 176 2.618955 10 H s
156 2.228874 8 H s 109 2.039871 4 C s
54 -1.763840 2 C dxy 6 -1.702346 1 C s
107 -1.622470 4 C py 166 1.516469 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669226D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.686489 2 C s 105 -3.246364 4 C s
39 2.795756 2 C s 6 2.556885 1 C s
176 -2.496593 10 H s 14 -2.453356 1 C s
107 -2.385809 4 C py 40 2.283400 2 C px
166 -1.918318 9 H s 35 1.898864 2 C s
Vector 149 Occ=0.000000D+00 E= 3.692186D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.081497 8 H s 9 2.897250 1 C pz
166 2.707956 9 H s 13 2.308387 1 C pz
28 -2.230756 1 C dyz 176 2.092405 10 H s
39 2.039294 2 C s 57 1.908622 2 C dyz
43 1.822035 2 C s 105 -1.794680 4 C s
Vector 150 Occ=0.000000D+00 E= 3.713002D+00
MO Center= -8.3D-01, -4.8D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.152186 7 H s 8 -2.728519 1 C py
126 -2.554282 5 H s 166 -2.434315 9 H s
43 2.408662 2 C s 12 -1.989400 1 C py
55 1.649838 2 C dxz 25 1.532072 1 C dxy
28 1.492782 1 C dyz 109 -1.424747 4 C s
Vector 151 Occ=0.000000D+00 E= 3.735419D+00
MO Center= -2.3D-01, -7.0D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.170084 2 C s 14 -3.535742 1 C s
109 -3.143434 4 C s 101 3.031130 4 C s
136 -2.897301 6 H s 119 2.616888 4 C dxx
126 -2.282690 5 H s 176 -2.031265 10 H s
58 1.813791 2 C dzz 54 1.639555 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.810640D+00
MO Center= -1.4D+00, -5.5D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.326451 7 H s 120 -1.239239 4 C dxy
54 -1.187015 2 C dxy 136 -1.125903 6 H s
102 1.051186 4 C px 126 0.927179 5 H s
119 0.840337 4 C dxx 123 0.808906 4 C dyz
8 -0.718039 1 C py 27 -0.680981 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.848376D+00
MO Center= -4.7D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.683841 6 H s 102 2.457799 4 C px
120 -2.121051 4 C dxy 146 1.909972 7 H s
123 1.784566 4 C dyz 126 1.683010 5 H s
119 1.654027 4 C dxx 109 -1.521256 4 C s
39 -1.415686 2 C s 54 -1.252417 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.947595D+00
MO Center= -5.5D-01, -1.1D+00, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.563115 2 C s 136 0.948853 6 H s
39 0.889184 2 C s 25 -0.852483 1 C dxy
176 -0.839828 10 H s 102 -0.758899 4 C px
119 -0.718667 4 C dxx 14 -0.657219 1 C s
8 0.648613 1 C py 105 -0.549104 4 C s
Vector 155 Occ=0.000000D+00 E= 3.978771D+00
MO Center= -7.3D-01, -6.4D-01, -6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.780648 1 C s 109 -1.574652 4 C s
11 -1.480386 1 C px 136 -1.183534 6 H s
157 -1.142241 8 H s 105 1.132287 4 C s
57 1.125132 2 C dyz 40 -1.103475 2 C px
46 1.081781 2 C pz 110 1.057107 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005570D+00
MO Center= 7.0D-01, -1.8D+00, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.976525 2 C s 39 1.577187 2 C s
109 -1.037234 4 C s 10 -0.967300 1 C s
80 -0.966629 3 Cl s 64 -0.885584 3 Cl s
141 0.833719 6 H pz 144 -0.732572 6 H pz
108 0.628960 4 C pz 127 -0.606043 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021359D+00
MO Center= 3.1D-01, -1.6D+00, -1.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.855273 2 C s 14 -1.226747 1 C s
39 -0.985615 2 C s 80 -0.971475 3 Cl s
121 -0.883011 4 C dxz 44 -0.719262 2 C px
109 -0.631994 4 C s 120 -0.592357 4 C dxy
136 -0.588586 6 H s 131 0.571950 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.044029D+00
MO Center= -6.9D-01, -5.7D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.202276 2 C pz 136 1.105920 6 H s
176 1.068170 10 H s 105 -0.867325 4 C s
177 0.835325 10 H s 46 0.796486 2 C pz
119 -0.799187 4 C dxx 39 0.754786 2 C s
64 -0.739887 3 Cl s 35 -0.712895 2 C s
Vector 159 Occ=0.000000D+00 E= 4.060062D+00
MO Center= -1.0D+00, -5.8D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.367692 1 C s 43 -2.175118 2 C s
11 -1.173983 1 C px 39 -1.104883 2 C s
44 1.023144 2 C px 105 1.018018 4 C s
147 -0.866701 7 H s 126 -0.857060 5 H s
64 0.850673 3 Cl s 106 -0.807596 4 C px
Vector 160 Occ=0.000000D+00 E= 4.098098D+00
MO Center= -3.1D-01, -8.0D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.004126 2 C s 39 -1.525579 2 C s
41 1.476753 2 C py 105 1.184946 4 C s
40 1.097123 2 C px 14 -1.047982 1 C s
136 -0.953013 6 H s 166 0.825580 9 H s
64 -0.815352 3 Cl s 119 0.774210 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118029D+00
MO Center= -6.7D-01, -7.6D-01, -6.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.838972 2 C s 105 -1.263443 4 C s
14 1.014092 1 C s 13 0.979730 1 C pz
107 -0.915398 4 C py 43 -0.909437 2 C s
101 0.791004 4 C s 151 0.680960 7 H pz
154 -0.672341 7 H pz 157 -0.657292 8 H s
Vector 162 Occ=0.000000D+00 E= 4.136718D+00
MO Center= -1.7D-01, -9.5D-02, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.158883 4 C s 41 1.429527 2 C py
42 -1.074582 2 C pz 10 -1.016912 1 C s
39 -0.989470 2 C s 182 0.977603 10 H px
179 -0.928006 10 H px 40 -0.919232 2 C px
107 0.907807 4 C py 36 0.756896 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148655D+00
MO Center= -1.4D+00, -3.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.055483 1 C py 28 0.820304 1 C dyz
41 -0.809756 2 C py 43 0.810510 2 C s
163 -0.810799 8 H py 160 0.800232 8 H py
10 0.784909 1 C s 13 0.773546 1 C pz
39 -0.770090 2 C s 40 0.731780 2 C px
Vector 164 Occ=0.000000D+00 E= 4.195372D+00
MO Center= -5.2D-01, -1.3D+00, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.961434 2 C s 105 -2.313379 4 C s
107 -1.477042 4 C py 10 -1.350451 1 C s
106 1.110432 4 C px 12 1.032377 1 C py
35 -0.935345 2 C s 41 -0.932614 2 C py
40 -0.798061 2 C px 43 0.759207 2 C s
Vector 165 Occ=0.000000D+00 E= 4.288328D+00
MO Center= -8.8D-01, -7.8D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.558299 2 C s 10 -2.324693 1 C s
105 -2.306019 4 C s 11 -1.470586 1 C px
126 1.293274 5 H s 121 1.146860 4 C dxz
103 0.971740 4 C py 40 0.888879 2 C px
14 -0.760395 1 C s 55 -0.747569 2 C dxz
Vector 166 Occ=0.000000D+00 E= 4.307728D+00
MO Center= -8.1D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618893 2 C s 39 2.762224 2 C s
136 2.194629 6 H s 109 -2.058024 4 C s
64 -1.896766 3 Cl s 105 -1.809072 4 C s
14 1.732440 1 C s 119 -1.482516 4 C dxx
146 -1.232529 7 H s 126 1.186460 5 H s
Vector 167 Occ=0.000000D+00 E= 4.568646D+00
MO Center= -2.6D-01, -6.8D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.222875 2 C s 64 3.634011 3 Cl s
80 -3.488555 3 Cl s 14 2.471228 1 C s
63 2.145499 3 Cl s 93 -1.454561 3 Cl dyy
95 -1.422484 3 Cl dzz 90 -1.380614 3 Cl dxx
62 -1.183813 3 Cl s 177 -1.081578 10 H s
Vector 168 Occ=0.000000D+00 E= 4.609291D+00
MO Center= 4.1D-01, 7.2D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.733022 3 Cl s 63 6.577674 3 Cl s
90 -4.162458 3 Cl dxx 93 -4.096915 3 Cl dyy
95 -4.083141 3 Cl dzz 43 -3.852345 2 C s
109 3.673707 4 C s 62 -3.549586 3 Cl s
84 -3.081954 3 Cl dxx 87 -3.092282 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838705D+00
MO Center= -2.2D-01, -8.1D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703474 2 C s 36 -1.545236 2 C px
7 -1.359317 1 C px 80 -1.252820 3 Cl s
40 -1.075831 2 C px 64 0.992856 3 Cl s
39 -0.953646 2 C s 24 -0.925082 1 C dxx
6 -0.904163 1 C s 14 -0.905473 1 C s
Vector 170 Occ=0.000000D+00 E= 4.969625D+00
MO Center= 2.0D-02, -9.3D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.775819 2 C s 14 -1.844498 1 C s
103 -1.222385 4 C py 109 -1.156877 4 C s
37 -1.117963 2 C py 56 0.954764 2 C dyy
101 -0.941974 4 C s 38 0.935334 2 C pz
10 0.862162 1 C s 177 -0.846121 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999326D+00
MO Center= 2.3D-01, -1.2D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.154269 4 C px 102 1.075878 4 C px
137 1.067339 6 H s 46 -0.960565 2 C pz
139 0.874631 6 H px 138 0.767040 6 H s
156 -0.702906 8 H s 127 -0.694492 5 H s
178 -0.684075 10 H s 9 0.679238 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035730D+00
MO Center= -1.4D+00, -6.7D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.283088 9 H s 109 -1.179158 4 C s
22 -1.126003 1 C dyz 9 1.108664 1 C pz
126 -1.088676 5 H s 8 1.001982 1 C py
64 -1.000301 3 Cl s 55 0.851273 2 C dxz
176 0.854898 10 H s 57 0.689424 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050154D+00
MO Center= -1.3D+00, -2.7D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612378 2 C s 109 -2.222974 4 C s
8 1.201438 1 C py 146 -1.197600 7 H s
54 1.037633 2 C dxy 9 -0.927985 1 C pz
14 -0.857703 1 C s 39 -0.838042 2 C s
150 0.791600 7 H py 156 0.760664 8 H s
Vector 174 Occ=0.000000D+00 E= 8.710904D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.044507 2 C s 101 5.371505 4 C s
43 -4.218391 2 C s 35 3.903730 2 C s
105 3.445955 4 C s 116 -2.358217 4 C dyy
113 -2.346468 4 C dxx 118 -2.341205 4 C dzz
50 -2.268521 2 C dyy 47 -2.242180 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794881D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127755 1 C s 6 5.901535 1 C s
39 3.523576 2 C s 105 -3.142277 4 C s
18 -2.825313 1 C dxx 21 -2.820774 1 C dyy
23 -2.828672 1 C dzz 27 -2.279711 1 C dyy
24 -2.222716 1 C dxx 35 2.203165 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840697D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586515 2 C s 105 -5.080762 4 C s
10 -4.738439 1 C s 101 -3.828613 4 C s
35 3.557660 2 C s 6 -2.866990 1 C s
52 -2.015060 2 C dzz 50 -1.984272 2 C dyy
58 -1.983940 2 C dzz 47 -1.955858 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441560D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.019004 3 Cl s 63 4.806996 3 Cl s
61 -3.153933 3 Cl s 84 -2.579922 3 Cl dxx
87 -2.582687 3 Cl dyy 89 -2.582316 3 Cl dzz
90 -2.007946 3 Cl dxx 93 -1.994098 3 Cl dyy
95 -1.994322 3 Cl dzz 80 -1.471119 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613608D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.525835 3 Cl pz 67 -2.504215 3 Cl pz
69 2.353401 3 Cl py 66 2.333018 3 Cl py
73 1.800185 3 Cl pz 43 -1.785568 2 C s
72 -1.674360 3 Cl py 109 1.175331 4 C s
76 -0.985920 3 Cl pz 75 0.913883 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615951D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246226 3 Cl px 65 3.218902 3 Cl px
71 -2.314601 3 Cl px 74 1.268284 3 Cl px
70 -0.938598 3 Cl pz 67 -0.930800 3 Cl pz
69 -0.741228 3 Cl py 66 -0.735045 3 Cl py
73 0.670937 3 Cl pz 77 -0.592032 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723004D+01
MO Center= 4.8D-01, 9.4D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496864 3 Cl py 69 2.493307 3 Cl py
67 2.234724 3 Cl pz 70 2.231268 3 Cl pz
39 2.016789 2 C s 72 -1.936968 3 Cl py
73 -1.736757 3 Cl pz 75 1.399161 3 Cl py
43 -1.383555 2 C s 76 1.263177 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463138D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.872732 4 C s 39 5.624165 2 C s
101 5.603154 4 C s 97 -3.948348 4 C s
43 -3.637269 2 C s 116 -2.399312 4 C dyy
118 -2.389700 4 C dzz 14 2.362045 1 C s
113 -2.364830 4 C dxx 96 2.242943 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496903D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.342163 1 C s 6 5.394019 1 C s
2 -4.069192 1 C s 39 4.007633 2 C s
105 -3.285951 4 C s 18 -2.487190 1 C dxx
24 -2.493984 1 C dxx 21 -2.456152 1 C dyy
23 -2.467390 1 C dzz 27 -2.413350 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535857D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.085769 2 C s 10 -5.630261 1 C s
105 -4.792860 4 C s 35 3.911703 2 C s
31 -3.775566 2 C s 43 -3.531921 2 C s
58 -2.912454 2 C dzz 53 -2.774991 2 C dxx
56 -2.781897 2 C dyy 109 2.675974 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214180D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764379 3 Cl s
59 -1.555374 3 Cl s 64 1.152479 3 Cl s
63 1.091804 3 Cl s 62 0.778584 3 Cl s
84 -0.619326 3 Cl dxx 87 -0.619861 3 Cl dyy
89 -0.619787 3 Cl dzz 90 -0.455737 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.985 0.964 0.993 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.993 0.989 0.974 0.983 0.752 0.706 0.983 0.886
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.865 0.886 0.889 0.668 0.597 0.586 0.876 0.628 0.950 0.714
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.677 0.941 0.917 0.868 0.993 0.973 0.988 0.990 0.967 0.922
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.940 0.992 0.967 0.969 0.994 0.993 0.983 0.993 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.986 0.949 0.941 0.926 0.985 0.839 0.833 0.839 0.817 0.726
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.747 0.987 0.976 0.793 0.792 0.971 0.984 0.997 0.997 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 0.990 0.994 0.985 0.971 0.957 0.994 0.977 0.968 0.990 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 0.993 0.996 0.994 0.986 0.990 0.991 0.996 0.992 0.938 0.937
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 0.998 0.997 0.994 0.998 0.904 0.913 0.943 0.940 0.940
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.929 0.965 0.981 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.992 0.989 0.978 0.812 0.806 0.970
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.960 0.961 0.962 0.883 0.904 0.930
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.842 0.923 0.966 0.940 0.944 0.934 0.852 0.878 0.981 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.961 0.994 0.991 0.985 0.721 0.989 0.739 0.965 0.991 0.948
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.923 0.982 0.974 0.972 0.793 0.794 0.967 0.977 0.976 0.742
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.743 0.939 0.954 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.01970866 y = 0.06869191 z = 0.22004557
moments of inertia (a.u.)
------------------
377.383282850575 -38.421263533524 -87.341893723745
-38.421263533524 306.590843078034 -112.085068024314
-87.341893723745 -112.085068024314 465.622284183435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.299781 0.981202 1.956750 -3.237733
1 0 1 0 -0.623892 2.345317 -0.165691 -2.803519
1 0 0 1 -0.552927 -2.692319 -2.904575 5.043966
2 2 0 0 -23.802751 -74.240322 -72.483454 122.921025
2 1 1 0 -0.593171 -7.396752 -9.680817 16.484398
2 1 0 1 -0.435766 -23.775511 -23.554987 46.894732
2 0 2 0 -24.784946 -92.783890 -82.471469 150.470414
2 0 1 1 -0.941469 -29.110578 -26.897961 55.067070
2 0 0 2 -24.601063 -45.498791 -43.385411 64.283140
Line search:
step= 1.00 grad=-5.3D-06 hess= 7.7D-07 energy= -578.048450 mode=accept
new step= 1.00 predicted energy= -578.048450
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55767076 -0.30536163 -0.54775311
2 C 6.0000 -0.04462256 -0.29915444 -0.50823955
3 Cl 17.0000 0.49018177 0.97006825 0.75022956
4 C 6.0000 0.55865554 -1.58045813 -0.13718434
5 H 1.0000 0.03842221 -2.23856528 0.54261409
6 H 1.0000 1.59344282 -1.78111025 -0.36509794
7 H 1.0000 -1.94455725 0.67922903 -0.80234624
8 H 1.0000 -1.95794922 -0.59534905 0.42334571
9 H 1.0000 -1.89554763 -1.02312050 -1.29711290
10 H 1.0000 0.38159092 0.09404275 -1.42709087
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0536022618
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.2377332423 -2.8035188155 5.0439664109
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4833.5
Time prior to 1st pass: 4833.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484499743 -7.34D+02 1.25D-06 7.85D-09 4855.9
1.06D-06 7.16D-09
d= 0,ls=0.0,diis 2 -578.0484500032 -2.89D-08 1.03D-06 7.11D-09 4878.4
1.12D-06 7.12D-09
Total DFT energy = -578.048450003249
One electron energy = -1102.574870163180
Coulomb energy = 415.136753303337
Exchange-Corr. energy = -46.663935405240
Nuclear repulsion energy = 156.053602261834
Numeric. integr. density = 40.999990549967
Total iterative time = 44.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061573D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453157 2 C s
39 0.072631 2 C s 43 -0.026817 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056950D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566434 4 C s 97 0.453599 4 C s
105 0.048953 4 C s 101 0.031553 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054768D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453582 1 C s
10 0.052845 1 C s 6 0.030881 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794841D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498410 3 Cl s
60 -0.327519 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521076D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.936248 3 Cl py 67 0.769810 3 Cl pz
65 0.253847 3 Cl px 69 0.253824 3 Cl py
70 0.208702 3 Cl pz 68 0.068825 3 Cl px
72 0.034564 3 Cl py 73 0.028696 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513577D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.740065 3 Cl px 66 -0.743341 3 Cl py
67 0.659528 3 Cl pz 68 0.200530 3 Cl px
69 -0.201415 3 Cl py 70 0.178707 3 Cl pz
71 0.026744 3 Cl px 72 -0.026617 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513192D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960708 3 Cl px 67 -0.711870 3 Cl pz
66 0.324859 3 Cl py 68 0.260309 3 Cl px
70 -0.192882 3 Cl pz 69 0.088024 3 Cl py
71 0.034622 3 Cl px 73 -0.025682 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.647924D-01
MO Center= 8.0D-02, 5.9D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422471 3 Cl s 35 0.312476 2 C s
62 -0.246889 3 Cl s 101 0.170127 4 C s
6 0.149870 1 C s 64 0.136456 3 Cl s
61 -0.128445 3 Cl s 31 -0.109257 2 C s
105 0.091715 4 C s 80 0.088391 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581413D-01
MO Center= 1.0D-03, 6.7D-02, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501703 3 Cl s 62 -0.292447 3 Cl s
6 -0.214557 1 C s 101 -0.205266 4 C s
64 0.195647 3 Cl s 35 -0.165305 2 C s
61 -0.152446 3 Cl s 105 -0.100418 4 C s
109 -0.098315 4 C s 43 0.091597 2 C s
Vector 11 Occ=1.000000D+00 E=-7.967831D-01
MO Center= -5.2D-01, -8.3D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340629 4 C s 6 0.334642 1 C s
105 -0.166550 4 C s 10 0.129804 1 C s
2 -0.118717 1 C s 97 0.118535 4 C s
36 -0.098566 2 C px 1 -0.077526 1 C s
96 0.076574 4 C s 146 0.069730 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740282D-01
MO Center= -8.1D-02, -6.1D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336284 2 C s 101 -0.207952 4 C s
6 -0.158822 1 C s 63 -0.156458 3 Cl s
176 0.116583 10 H s 105 -0.112506 4 C s
175 0.111335 10 H s 31 -0.102413 2 C s
64 -0.097037 3 Cl s 103 0.097037 4 C py
Vector 13 Occ=1.000000D+00 E=-5.645585D-01
MO Center= 1.1D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.195165 2 C s 102 0.185360 4 C px
136 0.155931 6 H s 38 -0.147811 2 C pz
98 0.128672 4 C px 135 0.115368 6 H s
42 -0.108393 2 C pz 9 -0.099602 1 C pz
34 -0.096845 2 C pz 176 0.096147 10 H s
Vector 14 Occ=1.000000D+00 E=-5.232915D-01
MO Center= -6.6D-01, -2.5D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178287 1 C py 37 0.154180 2 C py
166 -0.154678 9 H s 64 -0.150074 3 Cl s
76 -0.137740 3 Cl pz 75 -0.124355 3 Cl py
4 0.121856 1 C py 74 -0.116106 3 Cl px
165 -0.116086 9 H s 9 0.112908 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.116241D-01
MO Center= -2.5D-01, -9.3D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188671 4 C py 126 -0.165771 5 H s
36 0.141566 2 C px 156 0.135470 8 H s
99 0.127898 4 C py 125 -0.123033 5 H s
7 -0.122379 1 C px 75 -0.120128 3 Cl py
9 0.110310 1 C pz 38 0.109379 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.567108D-01
MO Center= -3.2D-01, -5.0D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181565 2 C px 7 0.168939 1 C px
75 0.154719 3 Cl py 40 -0.141553 2 C px
102 0.126063 4 C px 9 0.122625 1 C pz
104 -0.121471 4 C pz 76 0.118588 3 Cl pz
136 0.119022 6 H s 32 -0.116731 2 C px
Vector 17 Occ=1.000000D+00 E=-4.469171D-01
MO Center= -8.7D-01, -2.8D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170191 1 C py 156 -0.161166 8 H s
43 -0.159058 2 C s 76 0.153719 3 Cl pz
146 0.144123 7 H s 12 0.140145 1 C py
37 -0.136406 2 C py 9 -0.133340 1 C pz
103 0.121550 4 C py 155 -0.119786 8 H s
Vector 18 Occ=1.000000D+00 E=-4.364868D-01
MO Center= -5.5D-01, -2.5D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214789 3 Cl py 166 -0.147986 9 H s
66 -0.137733 3 Cl py 8 0.133984 1 C py
9 0.134046 1 C pz 102 -0.134466 4 C px
38 -0.118350 2 C pz 76 0.117731 3 Cl pz
42 -0.111284 2 C pz 78 0.111143 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.653926D-01
MO Center= 3.9D-01, 6.8D-01, 5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.314911 3 Cl px 76 0.308837 3 Cl pz
75 -0.281613 3 Cl py 77 0.213025 3 Cl px
78 -0.204605 3 Cl py 79 0.201922 3 Cl pz
65 -0.193722 3 Cl px 67 -0.190582 3 Cl pz
66 0.173121 3 Cl py 71 0.147119 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.583147D-01
MO Center= 3.6D-01, 7.9D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.418031 3 Cl px 76 -0.296990 3 Cl pz
77 0.288624 3 Cl px 65 -0.256978 3 Cl px
79 -0.209258 3 Cl pz 71 0.195959 3 Cl px
67 0.181905 3 Cl pz 75 0.143604 3 Cl py
73 -0.138543 3 Cl pz 176 -0.133380 10 H s
Vector 21 Occ=1.000000D+00 E=-2.860964D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.334970 4 C pz 104 0.304982 4 C pz
75 0.274305 3 Cl py 43 0.247261 2 C s
107 0.203630 4 C py 80 -0.199628 3 Cl s
100 0.199255 4 C pz 78 0.194325 3 Cl py
103 0.184357 4 C py 66 -0.162637 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.220993D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.065814 1 C s 109 3.060032 4 C s
43 -1.910752 2 C s 178 -1.618825 10 H s
168 -1.545183 9 H s 128 -1.197372 5 H s
138 -1.096770 6 H s 44 1.016346 2 C px
148 -0.858605 7 H s 46 -0.836706 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.330348D-02
MO Center= -4.6D-01, -1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.176806 2 C s 14 -4.336704 1 C s
178 -3.247231 10 H s 128 2.206646 5 H s
158 1.449509 8 H s 109 -1.324492 4 C s
138 -1.084250 6 H s 110 0.822015 4 C px
80 -0.774225 3 Cl s 168 0.765201 9 H s
Vector 24 Occ=0.000000D+00 E= 1.559106D-02
MO Center= 1.4D-01, -1.3D+00, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.195648 1 C s 109 -2.977607 4 C s
138 2.967657 6 H s 148 -1.957112 7 H s
128 1.476726 5 H s 110 -1.018964 4 C px
178 -0.865006 10 H s 168 -0.805759 9 H s
158 -0.758478 8 H s 43 -0.726349 2 C s
Vector 25 Occ=0.000000D+00 E= 3.103544D-02
MO Center= -2.1D+00, -8.9D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.584176 9 H s 158 -2.391409 8 H s
148 -2.291493 7 H s 43 2.267233 2 C s
14 -1.305549 1 C s 16 1.201779 1 C py
17 1.147144 1 C pz 80 -0.823192 3 Cl s
44 -0.490377 2 C px 15 -0.484099 1 C px
Vector 26 Occ=0.000000D+00 E= 3.895108D-02
MO Center= -3.1D-02, -8.3D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.408684 2 C s 138 4.686363 6 H s
14 -4.539264 1 C s 128 -3.973759 5 H s
178 -3.829445 10 H s 109 -3.364394 4 C s
110 -2.191092 4 C px 148 2.062343 7 H s
112 1.601326 4 C pz 80 -1.562538 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.793078D-02
MO Center= -5.0D-01, 1.9D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.668991 2 C s 128 3.949182 5 H s
80 -3.666003 3 Cl s 138 -3.526326 6 H s
158 -3.345267 8 H s 46 2.895781 2 C pz
109 -2.878643 4 C s 148 2.877206 7 H s
110 2.651142 4 C px 14 1.825856 1 C s
Vector 28 Occ=0.000000D+00 E= 4.874502D-02
MO Center= -2.3D-01, 3.9D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.105034 2 C s 109 -7.134063 4 C s
148 3.404055 7 H s 158 -3.239042 8 H s
14 -3.130276 1 C s 80 3.062019 3 Cl s
45 -2.447341 2 C py 128 2.089839 5 H s
110 1.776620 4 C px 44 -1.331434 2 C px
Vector 29 Occ=0.000000D+00 E= 7.395199D-02
MO Center= 2.8D-01, -3.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.687032 2 C s 109 -9.885526 4 C s
14 -8.416875 1 C s 168 -3.860743 9 H s
178 3.848934 10 H s 46 3.319625 2 C pz
15 -3.245157 1 C px 45 -2.977678 2 C py
111 -2.616247 4 C py 44 -2.499683 2 C px
Vector 30 Occ=0.000000D+00 E= 8.691542D-02
MO Center= -5.4D-01, -3.8D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.630701 4 C s 43 -5.065423 2 C s
45 4.719443 2 C py 111 2.764386 4 C py
158 -2.729353 8 H s 80 -2.473523 3 Cl s
16 -2.302902 1 C py 14 1.792596 1 C s
128 1.348636 5 H s 148 1.181687 7 H s
Vector 31 Occ=0.000000D+00 E= 8.991525D-02
MO Center= -6.0D-01, -5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.468579 2 C s 14 -11.788894 1 C s
109 -6.241625 4 C s 44 -5.086622 2 C px
15 -4.655281 1 C px 178 2.370366 10 H s
80 -2.181961 3 Cl s 110 2.026671 4 C px
148 -1.862930 7 H s 46 1.804624 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.053264D-01
MO Center= -1.5D-01, 1.8D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.497358 2 C s 109 -11.478937 4 C s
14 -5.849836 1 C s 45 -4.798459 2 C py
111 -3.898543 4 C py 168 3.230019 9 H s
15 -2.495235 1 C px 17 2.491319 1 C pz
138 -2.421269 6 H s 110 2.255275 4 C px
Vector 33 Occ=0.000000D+00 E= 1.107684D-01
MO Center= 1.7D-01, -3.3D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.439173 2 C s 14 -3.839232 1 C s
128 -3.393068 5 H s 44 -2.568725 2 C px
158 2.569674 8 H s 111 -2.291692 4 C py
80 -2.101497 3 Cl s 45 1.939272 2 C py
46 1.252508 2 C pz 109 1.224158 4 C s
Vector 34 Occ=0.000000D+00 E= 1.255453D-01
MO Center= -3.8D-01, -1.1D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.425382 4 C s 14 -12.924848 1 C s
43 -11.632421 2 C s 44 -8.742421 2 C px
46 -7.620869 2 C pz 45 6.841298 2 C py
80 5.328846 3 Cl s 111 5.262702 4 C py
15 -4.932177 1 C px 158 -4.878122 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289677D-01
MO Center= 7.3D-01, -3.4D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.907350 1 C s 44 9.097626 2 C px
109 -7.144690 4 C s 111 -3.949027 4 C py
112 3.321260 4 C pz 128 -3.245199 5 H s
15 2.976623 1 C px 43 2.668738 2 C s
178 -2.534219 10 H s 81 -2.018289 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.295774D-01
MO Center= -4.2D-01, -2.0D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.470974 1 C s 43 -11.701548 2 C s
44 5.467715 2 C px 80 4.220996 3 Cl s
15 3.632253 1 C px 46 -3.269780 2 C pz
111 -3.140365 4 C py 128 -3.007338 5 H s
45 -2.135366 2 C py 82 -1.649510 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.322567D-01
MO Center= 1.1D-01, -1.8D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.930582 2 C s 80 -10.511576 3 Cl s
14 -6.951367 1 C s 46 5.782707 2 C pz
45 4.349874 2 C py 109 -4.354915 4 C s
15 -3.608476 1 C px 83 3.270789 3 Cl pz
17 -2.646026 1 C pz 112 -2.134229 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.366956D-01
MO Center= -3.8D-01, -6.3D-02, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.758059 2 C px 109 -4.089324 4 C s
168 3.846196 9 H s 111 -3.576301 4 C py
128 -3.482981 5 H s 15 3.178483 1 C px
43 -2.213553 2 C s 105 2.040974 4 C s
110 -1.719247 4 C px 158 1.700040 8 H s
Vector 39 Occ=0.000000D+00 E= 1.488938D-01
MO Center= -2.9D-01, -6.4D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.202512 2 C s 14 -10.328142 1 C s
110 5.313144 4 C px 138 -5.016475 6 H s
178 -4.436568 10 H s 148 3.979675 7 H s
158 2.957997 8 H s 109 -2.825041 4 C s
128 2.718973 5 H s 16 -2.270361 1 C py
Vector 40 Occ=0.000000D+00 E= 1.511839D-01
MO Center= -2.3D-01, -5.4D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.793955 1 C s 109 -6.419914 4 C s
148 5.109620 7 H s 138 -4.978714 6 H s
110 4.725327 4 C px 46 4.667245 2 C pz
16 -4.534642 1 C py 178 4.497405 10 H s
111 -4.109505 4 C py 15 3.300169 1 C px
Vector 41 Occ=0.000000D+00 E= 1.621171D-01
MO Center= 5.4D-01, -9.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.648266 4 C s 14 -14.181426 1 C s
44 -7.754372 2 C px 46 5.138032 2 C pz
178 5.049066 10 H s 138 -4.402555 6 H s
15 -3.918120 1 C px 111 3.228467 4 C py
112 -3.094823 4 C pz 105 -3.071204 4 C s
Vector 42 Occ=0.000000D+00 E= 1.690358D-01
MO Center= -5.0D-01, -1.0D+00, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.224633 2 C s 14 -24.019892 1 C s
138 8.244394 6 H s 128 -7.720454 5 H s
109 -7.012908 4 C s 110 -6.911205 4 C px
15 -5.032840 1 C px 112 5.010385 4 C pz
178 -4.828221 10 H s 46 -2.945653 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.838175D-01
MO Center= -1.1D+00, -7.1D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.302104 4 C s 43 -15.959232 2 C s
168 6.065756 9 H s 45 5.751173 2 C py
148 -5.743556 7 H s 110 -5.038228 4 C px
16 4.815545 1 C py 80 -4.160205 3 Cl s
46 -3.829479 2 C pz 111 3.682283 4 C py
Vector 44 Occ=0.000000D+00 E= 1.846111D-01
MO Center= -8.0D-01, -8.2D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.235677 2 C s 109 -24.332635 4 C s
14 -18.949513 1 C s 80 -9.360320 3 Cl s
44 -7.437722 2 C px 110 7.103869 4 C px
46 6.608956 2 C pz 158 -6.266661 8 H s
128 4.885598 5 H s 17 4.234602 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.163477D-01
MO Center= -8.6D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.511358 4 C s 43 -6.705035 2 C s
45 6.016828 2 C py 178 -4.158047 10 H s
46 -3.584355 2 C pz 111 3.229539 4 C py
147 -2.574745 7 H s 14 2.333644 1 C s
158 -2.179414 8 H s 177 -2.137994 10 H s
Vector 46 Occ=0.000000D+00 E= 2.300795D-01
MO Center= -8.1D-01, -8.7D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.111622 2 C s 14 -15.906232 1 C s
44 -7.960026 2 C px 80 -4.069118 3 Cl s
15 -4.006710 1 C px 109 -3.804772 4 C s
110 3.339328 4 C px 127 3.064895 5 H s
128 2.532231 5 H s 167 2.364628 9 H s
Vector 47 Occ=0.000000D+00 E= 2.386898D-01
MO Center= -6.1D-01, -1.2D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.592803 4 C s 43 -14.357660 2 C s
80 -12.995894 3 Cl s 45 8.828100 2 C py
14 5.982807 1 C s 110 -5.183688 4 C px
111 4.047192 4 C py 16 3.178659 1 C py
64 3.036205 3 Cl s 168 2.940036 9 H s
Vector 48 Occ=0.000000D+00 E= 2.493951D-01
MO Center= 1.5D-01, -3.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.173976 2 C s 80 -18.353998 3 Cl s
14 -9.178947 1 C s 46 7.736895 2 C pz
82 4.089601 3 Cl py 110 3.838888 4 C px
137 -3.727217 6 H s 138 -3.671732 6 H s
83 3.205185 3 Cl pz 10 -2.901261 1 C s
Vector 49 Occ=0.000000D+00 E= 2.834464D-01
MO Center= 2.7D-01, -8.0D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.022311 2 C s 109 -10.078315 4 C s
14 -8.115404 1 C s 44 5.102766 2 C px
110 -4.839200 4 C px 177 -4.110513 10 H s
112 4.018574 4 C pz 111 -3.728501 4 C py
138 3.659457 6 H s 128 -3.613243 5 H s
Vector 50 Occ=0.000000D+00 E= 2.993688D-01
MO Center= -7.6D-01, -2.2D-01, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.294653 1 C s 43 -21.951673 2 C s
10 9.323117 1 C s 39 -8.762534 2 C s
109 8.239969 4 C s 178 5.003709 10 H s
147 -3.966914 7 H s 148 -3.804474 7 H s
105 3.755619 4 C s 157 -3.774193 8 H s
Vector 51 Occ=0.000000D+00 E= 3.041246D-01
MO Center= -5.9D-02, -7.5D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.271474 1 C s 109 -8.664609 4 C s
110 6.683059 4 C px 46 4.661968 2 C pz
138 -4.595931 6 H s 15 4.461890 1 C px
45 -3.816643 2 C py 137 -3.088180 6 H s
127 3.061591 5 H s 40 -3.015329 2 C px
Vector 52 Occ=0.000000D+00 E= 3.386566D-01
MO Center= -7.1D-01, -4.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.731837 2 C s 109 -24.278726 4 C s
80 -18.614720 3 Cl s 46 7.869225 2 C pz
157 -5.841435 8 H s 14 5.691875 1 C s
177 -5.472919 10 H s 111 -5.151692 4 C py
110 4.378235 4 C px 167 -3.903719 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154831D-01
MO Center= -5.4D-01, -5.1D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.482857 4 C s 10 -5.361942 1 C s
14 -3.314327 1 C s 101 -2.606041 4 C s
167 2.470523 9 H s 44 -2.088234 2 C px
6 1.908186 1 C s 16 1.679279 1 C py
168 1.654962 9 H s 107 1.517705 4 C py
Vector 54 Occ=0.000000D+00 E= 4.215998D-01
MO Center= 1.1D-01, 3.4D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.946176 2 C s 109 -6.431937 4 C s
14 -6.382189 1 C s 10 -5.203765 1 C s
105 -4.939365 4 C s 80 -4.658059 3 Cl s
39 -2.684904 2 C s 46 2.558685 2 C pz
45 -2.336584 2 C py 44 -2.146835 2 C px
Vector 55 Occ=0.000000D+00 E= 4.411857D-01
MO Center= -4.7D-01, 2.3D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.969697 2 C s 109 -6.639079 4 C s
46 5.048636 2 C pz 10 -4.253244 1 C s
105 -3.898202 4 C s 178 3.707638 10 H s
39 3.495522 2 C s 110 3.312156 4 C px
44 -3.282447 2 C px 45 -2.888122 2 C py
Vector 56 Occ=0.000000D+00 E= 4.479047D-01
MO Center= -3.4D-01, -8.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.480354 2 C s 10 5.006041 1 C s
128 4.343918 5 H s 80 -4.188893 3 Cl s
110 4.016734 4 C px 138 -3.662690 6 H s
147 -3.051728 7 H s 112 -2.819326 4 C pz
137 -2.301916 6 H s 127 2.208899 5 H s
Vector 57 Occ=0.000000D+00 E= 4.544059D-01
MO Center= 3.4D-01, -3.3D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.159722 4 C s 43 -8.994415 2 C s
105 -4.596230 4 C s 39 4.019061 2 C s
64 -3.155020 3 Cl s 45 3.029326 2 C py
14 2.572079 1 C s 111 2.059662 4 C py
148 -2.057245 7 H s 80 -1.946776 3 Cl s
Vector 58 Occ=0.000000D+00 E= 4.776767D-01
MO Center= -1.3D-01, -2.8D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.193844 4 C s 39 -5.899772 2 C s
10 5.563387 1 C s 43 -3.859438 2 C s
14 -2.848541 1 C s 64 2.808038 3 Cl s
109 -2.366913 4 C s 17 -2.184726 1 C pz
46 2.100307 2 C pz 101 -1.927522 4 C s
Vector 59 Occ=0.000000D+00 E= 4.920306D-01
MO Center= 3.3D-02, 1.3D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.986982 4 C s 10 6.532516 1 C s
43 -3.864268 2 C s 14 -3.096142 1 C s
80 2.966406 3 Cl s 39 -2.841149 2 C s
44 -1.960012 2 C px 6 -1.868046 1 C s
137 -1.744594 6 H s 16 -1.643270 1 C py
Vector 60 Occ=0.000000D+00 E= 4.961732D-01
MO Center= 2.8D-01, 8.1D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.905971 2 C s 10 -3.495022 1 C s
14 3.491156 1 C s 44 2.373480 2 C px
43 -1.981129 2 C s 77 -1.858318 3 Cl px
15 1.704121 1 C px 138 -1.518960 6 H s
158 1.221943 8 H s 105 -1.129262 4 C s
Vector 61 Occ=0.000000D+00 E= 5.071485D-01
MO Center= -2.3D-01, 9.7D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.269494 2 C s 14 -10.700619 1 C s
39 -8.589172 2 C s 10 8.225564 1 C s
109 -7.520373 4 C s 46 7.343662 2 C pz
80 -5.594437 3 Cl s 44 -4.382341 2 C px
178 4.033592 10 H s 45 -2.615449 2 C py
Vector 62 Occ=0.000000D+00 E= 5.203384D-01
MO Center= 1.1D-02, -3.2D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.578824 2 C s 14 -12.073761 1 C s
80 -5.933381 3 Cl s 105 -4.203398 4 C s
44 -2.669543 2 C px 15 -2.491838 1 C px
177 -2.126698 10 H s 109 1.968750 4 C s
178 -1.901180 10 H s 40 1.807043 2 C px
Vector 63 Occ=0.000000D+00 E= 5.279092D-01
MO Center= 2.8D-01, -4.6D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.363563 2 C s 43 -7.876853 2 C s
109 6.103837 4 C s 14 -4.452317 1 C s
105 -3.719530 4 C s 45 2.804978 2 C py
44 -2.715110 2 C px 111 2.687375 4 C py
46 -2.510327 2 C pz 35 -2.481547 2 C s
Vector 64 Occ=0.000000D+00 E= 5.469283D-01
MO Center= 1.1D-02, -8.9D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.050711 4 C s 109 -4.037925 4 C s
138 2.885210 6 H s 43 2.586243 2 C s
110 -1.937522 4 C px 46 -1.900973 2 C pz
101 -1.878417 4 C s 168 1.812822 9 H s
16 1.689991 1 C py 112 1.682312 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542040D-01
MO Center= -2.6D-01, -4.1D-01, -4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.253334 2 C s 10 -7.457094 1 C s
14 3.346395 1 C s 177 -3.307896 10 H s
35 -3.068935 2 C s 43 2.622297 2 C s
80 -2.221964 3 Cl s 6 2.154681 1 C s
158 -2.106606 8 H s 53 -1.864646 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.687585D-01
MO Center= -2.7D-01, -7.3D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.674127 4 C s 80 -6.185816 3 Cl s
14 5.998637 1 C s 10 5.306572 1 C s
64 3.073954 3 Cl s 127 -3.076919 5 H s
167 -2.381236 9 H s 137 -2.222702 6 H s
46 2.144943 2 C pz 15 1.959154 1 C px
Vector 67 Occ=0.000000D+00 E= 5.759004D-01
MO Center= -6.8D-01, -8.3D-01, -6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.299017 2 C s 39 -7.369324 2 C s
14 -6.303429 1 C s 80 -3.702426 3 Cl s
105 3.333774 4 C s 109 -3.342029 4 C s
167 2.694878 9 H s 110 2.390931 4 C px
10 -2.260020 1 C s 46 1.907677 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.846535D-01
MO Center= -2.6D-01, -7.6D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105411 1 C s 43 3.752942 2 C s
105 -3.487573 4 C s 128 -2.266343 5 H s
137 2.243702 6 H s 147 -2.249293 7 H s
168 2.132353 9 H s 6 -2.111569 1 C s
112 1.817162 4 C pz 44 1.758808 2 C px
Vector 69 Occ=0.000000D+00 E= 5.952080D-01
MO Center= -8.0D-01, -1.7D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.057421 2 C s 14 -6.067866 1 C s
105 -3.889013 4 C s 10 -3.190840 1 C s
147 3.069933 7 H s 148 -2.609458 7 H s
12 -2.577595 1 C py 15 -2.135633 1 C px
44 -2.129787 2 C px 40 1.916638 2 C px
Vector 70 Occ=0.000000D+00 E= 6.113420D-01
MO Center= -7.8D-01, -4.6D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.932029 2 C s 14 6.119013 1 C s
80 -6.070597 3 Cl s 44 3.883197 2 C px
11 -2.770179 1 C px 157 -2.769992 8 H s
15 2.672045 1 C px 13 2.576123 1 C pz
158 2.583137 8 H s 35 -2.417365 2 C s
Vector 71 Occ=0.000000D+00 E= 6.155425D-01
MO Center= -6.8D-01, -3.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.880606 2 C s 105 -4.651209 4 C s
157 -2.259870 8 H s 109 -2.181949 4 C s
11 -1.734344 1 C px 12 -1.675253 1 C py
41 -1.675476 2 C py 127 1.682377 5 H s
43 1.465808 2 C s 147 1.426870 7 H s
Vector 72 Occ=0.000000D+00 E= 6.186472D-01
MO Center= -3.3D-01, -3.4D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.517579 2 C s 109 -9.373597 4 C s
39 3.886675 2 C s 64 -3.848075 3 Cl s
10 -3.356240 1 C s 110 2.858348 4 C px
14 -2.640442 1 C s 167 -2.573402 9 H s
46 2.207717 2 C pz 11 -1.934822 1 C px
Vector 73 Occ=0.000000D+00 E= 6.358445D-01
MO Center= 5.4D-02, -5.2D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.888052 2 C s 14 -15.830297 1 C s
39 12.518969 2 C s 109 -10.174119 4 C s
10 -7.040171 1 C s 177 -5.962022 10 H s
64 -5.176287 3 Cl s 105 -4.203695 4 C s
15 -2.773577 1 C px 178 -2.656591 10 H s
Vector 74 Occ=0.000000D+00 E= 6.622929D-01
MO Center= 2.8D-01, -9.2D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.110373 2 C s 109 -9.657499 4 C s
10 6.122502 1 C s 110 4.996482 4 C px
46 4.720110 2 C pz 137 -4.024737 6 H s
80 -3.915294 3 Cl s 64 -3.620391 3 Cl s
44 -3.585673 2 C px 106 3.495191 4 C px
Vector 75 Occ=0.000000D+00 E= 6.704941D-01
MO Center= -4.5D-01, -4.5D-01, -1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.805046 4 C s 14 -8.285662 1 C s
43 -8.278081 2 C s 10 -7.880795 1 C s
64 7.175608 3 Cl s 157 4.029755 8 H s
167 3.229444 9 H s 45 2.978868 2 C py
177 2.856085 10 H s 147 2.552853 7 H s
Vector 76 Occ=0.000000D+00 E= 6.961561D-01
MO Center= 3.9D-02, -5.0D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.386245 4 C s 80 9.513869 3 Cl s
39 -9.292195 2 C s 109 -8.753562 4 C s
10 -5.021024 1 C s 45 -4.750701 2 C py
107 4.628314 4 C py 41 4.454665 2 C py
43 -4.117430 2 C s 40 -3.028797 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331566D-01
MO Center= -2.8D-01, -2.0D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.004095 2 C s 109 -12.484276 4 C s
80 -10.163652 3 Cl s 39 -9.693600 2 C s
105 5.110074 4 C s 14 5.003033 1 C s
46 4.562438 2 C pz 64 4.158646 3 Cl s
35 3.536087 2 C s 157 -3.358329 8 H s
Vector 78 Occ=0.000000D+00 E= 7.404103D-01
MO Center= -5.5D-01, -5.4D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.919773 2 C s 39 -15.756940 2 C s
14 -11.519240 1 C s 10 10.911309 1 C s
109 -7.870337 4 C s 40 4.484525 2 C px
35 4.186150 2 C s 11 3.299130 1 C px
105 3.082207 4 C s 44 -2.608578 2 C px
Vector 79 Occ=0.000000D+00 E= 7.938224D-01
MO Center= -1.4D-01, -3.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.815224 2 C s 39 10.610914 2 C s
14 8.381921 1 C s 10 -4.786533 1 C s
105 -3.812496 4 C s 35 -2.966789 2 C s
80 2.386731 3 Cl s 11 -2.001413 1 C px
110 1.845547 4 C px 15 1.820297 1 C px
Vector 80 Occ=0.000000D+00 E= 8.119951D-01
MO Center= -3.4D-01, -6.6D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.919969 2 C s 14 3.838213 1 C s
43 -2.903187 2 C s 109 2.493728 4 C s
106 -2.353459 4 C px 105 -2.335440 4 C s
12 2.013901 1 C py 136 1.876495 6 H s
10 -1.768658 1 C s 147 -1.638172 7 H s
Vector 81 Occ=0.000000D+00 E= 8.533105D-01
MO Center= -3.9D-01, -3.5D-01, -6.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.546897 1 C s 14 -4.528431 1 C s
39 -4.351558 2 C s 43 3.502527 2 C s
105 -3.017135 4 C s 64 2.246551 3 Cl s
6 -1.729310 1 C s 11 1.421611 1 C px
109 1.316391 4 C s 110 -1.309295 4 C px
Vector 82 Occ=0.000000D+00 E= 8.701685D-01
MO Center= 1.5D-01, 2.6D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562744 2 C s 64 7.552221 3 Cl s
39 -5.934660 2 C s 80 -4.788372 3 Cl s
63 -2.819808 3 Cl s 105 -2.338916 4 C s
10 1.869988 1 C s 90 -1.757742 3 Cl dxx
35 1.521204 2 C s 93 -1.507373 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.107120D-01
MO Center= -4.5D-01, -7.1D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.520176 2 C s 40 -1.593317 2 C px
106 1.564196 4 C px 80 -1.532747 3 Cl s
136 -1.454735 6 H s 44 1.414612 2 C px
109 -1.354183 4 C s 41 1.203104 2 C py
110 -1.111051 4 C px 14 1.068584 1 C s
Vector 84 Occ=0.000000D+00 E= 9.591802D-01
MO Center= -2.8D-01, -1.1D+00, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.521495 2 C s 106 2.476031 4 C px
10 -1.962800 1 C s 40 -1.772337 2 C px
136 -1.316717 6 H s 44 1.022507 2 C px
14 0.993236 1 C s 42 0.984954 2 C pz
109 -0.984958 4 C s 110 -0.956730 4 C px
Vector 85 Occ=0.000000D+00 E= 9.737884D-01
MO Center= 2.7D-01, -1.1D+00, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.052468 2 C s 109 -6.274961 4 C s
10 -5.029395 1 C s 105 3.886086 4 C s
64 3.595306 3 Cl s 39 -3.096200 2 C s
42 -2.575148 2 C pz 80 -2.444026 3 Cl s
40 -1.664763 2 C px 6 1.602851 1 C s
Vector 86 Occ=0.000000D+00 E= 1.010586D+00
MO Center= -5.0D-01, -4.1D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.494536 2 C pz 39 4.146721 2 C s
40 -3.169463 2 C px 41 -3.145204 2 C py
105 -3.088818 4 C s 176 2.619247 10 H s
43 -2.476472 2 C s 106 2.229947 4 C px
177 2.144891 10 H s 13 -1.806598 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.043083D+00
MO Center= -4.1D-01, -7.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.462928 2 C s 43 -3.947385 2 C s
10 -3.251146 1 C s 105 -3.106581 4 C s
64 2.721533 3 Cl s 14 2.483921 1 C s
46 -2.284616 2 C pz 41 -1.939065 2 C py
109 1.731027 4 C s 110 -1.717340 4 C px
Vector 88 Occ=0.000000D+00 E= 1.058457D+00
MO Center= 4.7D-02, -6.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.970382 3 Cl s 39 5.450348 2 C s
14 2.785380 1 C s 35 -2.042001 2 C s
63 1.983926 3 Cl s 58 -1.492156 2 C dzz
177 -1.488517 10 H s 41 1.454414 2 C py
78 1.283914 3 Cl py 109 1.203022 4 C s
Vector 89 Occ=0.000000D+00 E= 1.087224D+00
MO Center= -6.7D-01, -4.9D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.618846 2 C s 105 -5.409174 4 C s
39 4.842647 2 C s 109 -2.055623 4 C s
12 -1.970652 1 C py 64 -1.782047 3 Cl s
101 1.652778 4 C s 107 -1.615374 4 C py
80 -1.597836 3 Cl s 14 -1.310276 1 C s
Vector 90 Occ=0.000000D+00 E= 1.107604D+00
MO Center= -2.8D-01, -1.0D+00, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.462985 1 C s 109 -2.224085 4 C s
43 -2.154843 2 C s 41 2.084726 2 C py
64 2.094468 3 Cl s 105 2.042639 4 C s
40 -1.787182 2 C px 12 -1.733204 1 C py
39 -1.730066 2 C s 146 1.411976 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159407D+00
MO Center= -9.7D-01, -3.8D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.042811 1 C pz 42 -3.989106 2 C pz
10 3.339675 1 C s 39 -2.474319 2 C s
43 -2.137059 2 C s 14 1.806924 1 C s
166 1.777375 9 H s 64 1.694379 3 Cl s
41 -1.632991 2 C py 6 -1.563615 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186039D+00
MO Center= -9.4D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.356950 2 C s 39 7.036375 2 C s
14 -4.973571 1 C s 10 -4.362699 1 C s
64 -3.824799 3 Cl s 105 -3.320359 4 C s
109 -2.746249 4 C s 44 -2.438095 2 C px
27 2.132071 1 C dyy 6 2.056132 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200221D+00
MO Center= -4.7D-01, -7.8D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.306965 2 C s 109 -4.597201 4 C s
41 4.360054 2 C py 101 2.938304 4 C s
46 2.806960 2 C pz 105 -2.742584 4 C s
10 -2.686752 1 C s 64 -2.621344 3 Cl s
45 -2.550213 2 C py 119 2.554429 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.215247D+00
MO Center= -2.4D-01, -7.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.749244 2 C s 14 2.880534 1 C s
10 -2.652217 1 C s 42 2.506946 2 C pz
64 -2.513083 3 Cl s 43 -2.047002 2 C s
35 -1.841237 2 C s 41 -1.500483 2 C py
121 1.400550 4 C dxz 6 1.314103 1 C s
Vector 95 Occ=0.000000D+00 E= 1.236900D+00
MO Center= -4.8D-01, -7.1D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.831348 4 C s 43 -4.596055 2 C s
101 -3.802381 4 C s 10 -2.761406 1 C s
46 -2.725099 2 C pz 119 -2.700289 4 C dxx
124 -2.585498 4 C dzz 109 1.929356 4 C s
80 1.709763 3 Cl s 122 -1.682117 4 C dyy
Vector 96 Occ=0.000000D+00 E= 1.270583D+00
MO Center= -3.4D-01, -8.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.431427 2 C s 105 -10.405029 4 C s
39 9.523983 2 C s 14 -4.916308 1 C s
107 -4.100612 4 C py 10 -3.697722 1 C s
80 -2.674828 3 Cl s 101 2.645083 4 C s
106 2.327072 4 C px 124 2.296073 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282237D+00
MO Center= -6.6D-01, -6.8D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.712777 1 C s 105 -4.430834 4 C s
11 3.536175 1 C px 6 -3.333673 1 C s
29 -3.069837 1 C dzz 109 2.969551 4 C s
40 2.494500 2 C px 27 -2.351951 1 C dyy
157 -1.846221 8 H s 35 -1.645297 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316777D+00
MO Center= -1.4D-02, -8.2D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.354626 2 C px 43 -3.876962 2 C s
10 3.683146 1 C s 109 2.971956 4 C s
11 2.392871 1 C px 105 -2.228662 4 C s
107 -2.091395 4 C py 24 1.875334 1 C dxx
127 -1.780664 5 H s 110 -1.651730 4 C px
Vector 99 Occ=0.000000D+00 E= 1.336589D+00
MO Center= -8.7D-01, -5.0D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.788532 4 C s 43 -3.261342 2 C s
41 3.106764 2 C py 64 -2.876330 3 Cl s
14 2.819963 1 C s 80 2.637871 3 Cl s
107 2.491246 4 C py 10 -2.431062 1 C s
44 2.265706 2 C px 40 -2.143213 2 C px
Vector 100 Occ=0.000000D+00 E= 1.342244D+00
MO Center= -6.2D-01, -5.7D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.801833 2 C s 39 7.251719 2 C s
109 6.284825 4 C s 105 -4.547157 4 C s
14 2.917210 1 C s 58 -2.653168 2 C dzz
35 -2.631157 2 C s 10 2.546248 1 C s
41 -2.341640 2 C py 45 1.978868 2 C py
Vector 101 Occ=0.000000D+00 E= 1.384157D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.627419 1 C s 39 -2.622523 2 C s
40 -2.622003 2 C px 119 2.300317 4 C dxx
136 -2.162211 6 H s 43 -2.002088 2 C s
101 1.974892 4 C s 11 1.784424 1 C px
10 -1.705481 1 C s 122 1.566143 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403435D+00
MO Center= -3.3D-01, -4.9D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.307909 1 C s 6 3.079553 1 C s
39 -3.094518 2 C s 24 2.704761 1 C dxx
43 2.424472 2 C s 40 2.374773 2 C px
27 2.028338 1 C dyy 146 -1.961389 7 H s
29 1.697367 1 C dzz 57 1.648636 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431718D+00
MO Center= -6.6D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.957765 2 C s 146 -2.917535 7 H s
39 -2.879984 2 C s 10 -2.782513 1 C s
101 2.592407 4 C s 119 2.441551 4 C dxx
80 -2.320565 3 Cl s 14 -2.305274 1 C s
27 2.305890 1 C dyy 41 2.234474 2 C py
Vector 104 Occ=0.000000D+00 E= 1.452203D+00
MO Center= -1.3D-01, -1.1D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.173365 2 C s 39 -6.064959 2 C s
109 -3.410197 4 C s 40 3.361921 2 C px
14 -3.195944 1 C s 6 2.870420 1 C s
56 2.710120 2 C dyy 29 2.676646 1 C dzz
24 2.631422 1 C dxx 35 2.516316 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478625D+00
MO Center= -4.7D-01, -1.7D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.439449 2 C s 109 -6.831453 4 C s
39 6.315505 2 C s 177 -3.727339 10 H s
14 -3.550140 1 C s 80 -2.977246 3 Cl s
10 -2.140781 1 C s 28 -1.929017 1 C dyz
40 -1.592787 2 C px 26 1.440559 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485101D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.706849 2 C s 43 -5.403589 2 C s
10 -3.896718 1 C s 109 3.404829 4 C s
137 -2.868198 6 H s 106 2.280276 4 C px
35 -2.103205 2 C s 126 1.956375 5 H s
56 -1.933534 2 C dyy 120 -1.871654 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499205D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.609764 4 C s 109 -5.203753 4 C s
43 3.871667 2 C s 39 -3.262458 2 C s
156 3.232451 8 H s 166 -3.052627 9 H s
28 2.680448 1 C dyz 35 2.679256 2 C s
13 -2.634662 1 C pz 101 -2.588625 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509404D+00
MO Center= -4.0D-01, -7.3D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.785280 1 C s 43 -6.524799 2 C s
6 -4.096040 1 C s 29 -3.951314 1 C dzz
109 3.837613 4 C s 14 -3.183819 1 C s
166 2.859054 9 H s 24 -2.673509 1 C dxx
27 -2.674594 1 C dyy 80 2.252327 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528736D+00
MO Center= -4.1D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.228978 2 C s 10 9.121095 1 C s
39 -7.194052 2 C s 6 -4.564488 1 C s
14 -3.580766 1 C s 35 3.528633 2 C s
29 -3.507185 1 C dzz 105 3.387478 4 C s
58 3.031921 2 C dzz 80 -2.942241 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.578269D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.710039 4 C s 109 -4.954571 4 C s
14 2.933941 1 C s 26 -2.686707 1 C dxz
43 2.618708 2 C s 57 2.534756 2 C dyz
124 -2.484076 4 C dzz 122 -2.337522 4 C dyy
166 2.337395 9 H s 28 -2.146682 1 C dyz
Vector 111 Occ=0.000000D+00 E= 1.595911D+00
MO Center= -6.7D-01, -4.9D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.398005 2 C s 10 -9.974675 1 C s
43 -9.488829 2 C s 109 6.376587 4 C s
35 -4.582902 2 C s 58 -4.120234 2 C dzz
56 -3.982683 2 C dyy 53 -3.791633 2 C dxx
105 -3.708313 4 C s 157 2.677489 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619881D+00
MO Center= -6.9D-01, -3.5D-01, -4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.510373 2 C s 105 -6.002882 4 C s
10 5.069102 1 C s 176 -3.667715 10 H s
14 -3.424962 1 C s 55 -3.380641 2 C dxz
26 -2.955810 1 C dxz 177 -2.797853 10 H s
80 -2.405355 3 Cl s 39 2.249619 2 C s
Vector 113 Occ=0.000000D+00 E= 1.633405D+00
MO Center= -1.2D+00, -2.9D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.785052 2 C s 14 9.816475 1 C s
43 -7.328857 2 C s 105 -5.614394 4 C s
35 -5.504260 2 C s 58 -4.554159 2 C dzz
176 3.810685 10 H s 6 3.687391 1 C s
56 -3.453131 2 C dyy 11 -3.126601 1 C px
Vector 114 Occ=0.000000D+00 E= 1.728514D+00
MO Center= -2.6D-01, -7.6D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.821227 3 Cl s 136 -5.340194 6 H s
109 4.545126 4 C s 119 4.549538 4 C dxx
10 4.364004 1 C s 101 3.311266 4 C s
6 -3.204166 1 C s 27 -3.200933 1 C dyy
43 -3.148163 2 C s 176 2.997361 10 H s
Vector 115 Occ=0.000000D+00 E= 1.762024D+00
MO Center= -1.8D-01, -4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.933855 2 C s 14 4.833986 1 C s
80 -4.669902 3 Cl s 126 -4.334071 5 H s
6 3.701478 1 C s 54 3.540189 2 C dxy
64 3.485232 3 Cl s 123 -3.166520 4 C dyz
101 3.020052 4 C s 53 -2.839446 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.830111D+00
MO Center= 2.8D-01, 3.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.546778 3 Cl s 39 -5.905910 2 C s
80 -5.293911 3 Cl s 90 -4.403800 3 Cl dxx
93 -4.401949 3 Cl dyy 95 -4.415067 3 Cl dzz
35 3.098706 2 C s 53 2.900463 2 C dxx
101 -2.469841 4 C s 136 2.481171 6 H s
Vector 117 Occ=0.000000D+00 E= 2.352917D+00
MO Center= 3.7D-01, 8.2D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.082787 4 C s 74 -1.576071 3 Cl px
14 -1.556171 1 C s 71 1.416964 3 Cl px
43 -1.374840 2 C s 75 1.289019 3 Cl py
72 -1.155371 3 Cl py 77 0.930194 3 Cl px
78 -0.821395 3 Cl py 44 -0.703128 2 C px
Vector 118 Occ=0.000000D+00 E= 2.370314D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.523410 2 C s 39 -2.707632 2 C s
76 1.565984 3 Cl pz 73 -1.408906 3 Cl pz
80 -1.260032 3 Cl s 74 -1.248380 3 Cl px
14 -1.162879 1 C s 109 -1.163578 4 C s
71 1.105839 3 Cl px 10 1.087797 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454097D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.391348 2 C s 39 2.996084 2 C s
14 -2.271986 1 C s 105 -1.877718 4 C s
10 -1.865279 1 C s 109 -1.415339 4 C s
85 1.156540 3 Cl dxy 6 0.849865 1 C s
176 -0.760389 10 H s 46 0.740402 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.474780D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.177215 2 C s 105 -1.964203 4 C s
109 -1.769680 4 C s 10 1.643967 1 C s
14 1.187005 1 C s 80 -1.024363 3 Cl s
107 -0.916736 4 C py 46 0.855207 2 C pz
40 0.815104 2 C px 86 -0.798545 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484755D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.019706 3 Cl s 75 1.490261 3 Cl py
109 -1.395352 4 C s 42 1.283393 2 C pz
39 1.249242 2 C s 76 1.247662 3 Cl pz
72 -1.113414 3 Cl py 45 -1.104527 2 C py
73 -0.916158 3 Cl pz 46 -0.820352 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534668D+00
MO Center= 1.1D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.702201 2 C s 40 -1.523919 2 C px
10 -1.439361 1 C s 86 1.127714 3 Cl dxz
101 1.104735 4 C s 126 -1.048423 5 H s
156 1.051183 8 H s 136 -1.036601 6 H s
43 0.978478 2 C s 92 -0.913172 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581273D+00
MO Center= 3.6D-01, 6.5D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.908589 2 C s 43 -2.907565 2 C s
14 2.804316 1 C s 109 1.720704 4 C s
41 -1.195046 2 C py 46 1.171795 2 C pz
80 -0.977210 3 Cl s 105 -0.949361 4 C s
177 0.918528 10 H s 126 0.873503 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646163D+00
MO Center= -1.0D+00, -2.1D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.902004 2 C s 176 2.726633 10 H s
39 -2.663439 2 C s 146 -2.634368 7 H s
109 -2.428850 4 C s 156 2.214315 8 H s
13 -1.923130 1 C pz 42 1.709329 2 C pz
166 -1.385773 9 H s 14 -1.335482 1 C s
Vector 125 Occ=0.000000D+00 E= 2.731903D+00
MO Center= 1.4D-01, 7.5D-02, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.955501 3 Cl s 43 -3.515913 2 C s
39 -2.860570 2 C s 136 -2.088482 6 H s
14 2.020380 1 C s 166 1.569824 9 H s
94 1.345080 3 Cl dyz 42 -1.314660 2 C pz
90 -1.210975 3 Cl dxx 88 -1.086932 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.746900D+00
MO Center= -1.2D-01, -4.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.971905 3 Cl s 109 4.319995 4 C s
43 -2.977030 2 C s 166 -2.622968 9 H s
136 2.568545 6 H s 39 -2.051869 2 C s
41 -1.570637 2 C py 63 -1.523690 3 Cl s
45 1.456273 2 C py 90 -1.381873 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.773742D+00
MO Center= 1.8D-01, -1.4D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.678763 5 H s 109 1.731348 4 C s
14 1.607156 1 C s 128 -1.450191 5 H s
108 -1.369334 4 C pz 125 -1.229169 5 H s
101 -1.207925 4 C s 43 -1.198023 2 C s
166 1.138691 9 H s 44 1.075815 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843576D+00
MO Center= -2.4D-01, -6.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.294003 7 H s 10 2.251624 1 C s
136 1.993380 6 H s 14 -1.937807 1 C s
101 -1.325120 4 C s 12 1.268852 1 C py
43 1.248905 2 C s 39 -1.204524 2 C s
176 -0.942977 10 H s 156 -0.911778 8 H s
Vector 129 Occ=0.000000D+00 E= 2.865934D+00
MO Center= 3.1D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.525627 2 C s 136 2.403705 6 H s
176 2.281113 10 H s 126 -1.994401 5 H s
106 -1.867244 4 C px 146 -1.750626 7 H s
110 1.521987 4 C px 12 1.474596 1 C py
166 1.426907 9 H s 138 -1.225649 6 H s
Vector 130 Occ=0.000000D+00 E= 2.928500D+00
MO Center= -1.4D-01, -3.5D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.547598 10 H s 42 2.067171 2 C pz
156 -1.729279 8 H s 136 -1.636617 6 H s
41 -1.616370 2 C py 35 -1.488080 2 C s
178 -1.466034 10 H s 46 -1.402803 2 C pz
106 1.376306 4 C px 184 1.304698 10 H pz
Vector 131 Occ=0.000000D+00 E= 2.972149D+00
MO Center= -6.4D-01, -7.8D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.677348 1 C s 43 -5.458166 2 C s
166 3.065140 9 H s 156 2.755032 8 H s
136 2.204268 6 H s 10 -2.171384 1 C s
101 -2.039249 4 C s 6 -1.854923 1 C s
109 1.748981 4 C s 126 1.703750 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036354D+00
MO Center= -4.2D-01, -7.3D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.563663 8 H s 10 2.407381 1 C s
126 2.060454 5 H s 105 -1.464937 4 C s
166 -1.129607 9 H s 106 1.117562 4 C px
123 0.985732 4 C dyz 36 0.884373 2 C px
43 0.869828 2 C s 164 0.852633 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139010D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.496885 7 H s 136 1.899540 6 H s
105 -1.708187 4 C s 109 1.453373 4 C s
43 -1.438527 2 C s 12 -1.280257 1 C py
10 -1.053707 1 C s 126 0.801406 5 H s
120 0.793726 4 C dxy 64 0.730908 3 Cl s
Vector 134 Occ=0.000000D+00 E= 3.201772D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.226855 2 C s 166 -2.099760 9 H s
176 1.546382 10 H s 42 1.282524 2 C pz
28 1.229288 1 C dyz 13 -1.149741 1 C pz
156 1.075309 8 H s 40 -0.983636 2 C px
80 -0.940528 3 Cl s 26 0.856694 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238438D+00
MO Center= -9.5D-01, -5.1D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.423382 2 C s 109 -1.875194 4 C s
39 -1.714421 2 C s 156 1.714625 8 H s
14 -1.524953 1 C s 146 -1.322411 7 H s
26 1.107441 1 C dxz 176 -0.909661 10 H s
40 0.884347 2 C px 20 -0.810762 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272282D+00
MO Center= 1.5D-01, -1.3D+00, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.071579 5 H s 105 1.903636 4 C s
43 -1.598767 2 C s 10 1.533778 1 C s
166 -1.312248 9 H s 121 -1.275116 4 C dxz
115 1.024992 4 C dxz 156 -1.028524 8 H s
146 -0.972440 7 H s 123 -0.948650 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.289236D+00
MO Center= 2.1D-01, -1.3D+00, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.335152 1 C s 39 -1.664429 2 C s
120 -1.662331 4 C dxy 109 1.620281 4 C s
40 1.569028 2 C px 166 -1.079972 9 H s
114 1.022642 4 C dxy 123 0.931966 4 C dyz
127 -0.855054 5 H s 53 0.846165 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.348255D+00
MO Center= 2.2D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.249809 2 C s 109 -1.837049 4 C s
42 -1.632376 2 C pz 35 1.614083 2 C s
39 -1.579943 2 C s 64 1.466086 3 Cl s
80 -1.466508 3 Cl s 156 1.439417 8 H s
41 -1.432097 2 C py 123 1.272482 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399560D+00
MO Center= -8.6D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.001509 4 C s 10 -3.145327 1 C s
41 1.413189 2 C py 6 1.283012 1 C s
137 1.276999 6 H s 109 -1.250405 4 C s
120 -1.205838 4 C dxy 29 1.148063 1 C dzz
39 -1.152994 2 C s 106 -1.098963 4 C px
Vector 140 Occ=0.000000D+00 E= 3.419746D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.326661 1 C s 39 -3.142873 2 C s
43 -3.043783 2 C s 11 2.479153 1 C px
126 -2.168133 5 H s 40 2.085324 2 C px
109 2.040306 4 C s 6 -1.752285 1 C s
101 1.606769 4 C s 146 1.572646 7 H s
Vector 141 Occ=0.000000D+00 E= 3.447604D+00
MO Center= -1.8D-04, -6.6D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847660 2 C s 6 -1.644047 1 C s
156 1.624897 8 H s 35 1.544366 2 C s
146 1.434351 7 H s 109 -1.383612 4 C s
53 1.329991 2 C dxx 57 -1.209928 2 C dyz
27 -1.193744 1 C dyy 39 -1.100118 2 C s
Vector 142 Occ=0.000000D+00 E= 3.507910D+00
MO Center= -7.3D-01, -5.5D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.928694 2 C s 109 -2.271771 4 C s
136 -1.974947 6 H s 41 1.923924 2 C py
42 -1.922765 2 C pz 101 1.822347 4 C s
176 -1.597959 10 H s 119 1.308682 4 C dxx
126 -1.258025 5 H s 40 -1.100130 2 C px
Vector 143 Occ=0.000000D+00 E= 3.524103D+00
MO Center= -3.5D-01, -5.4D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.638535 2 C s 10 -2.840851 1 C s
40 -2.535176 2 C px 11 -1.975454 1 C px
105 -1.970746 4 C s 43 -1.719507 2 C s
101 1.638805 4 C s 14 1.423144 1 C s
126 -1.328230 5 H s 24 -1.256946 1 C dxx
Vector 144 Occ=0.000000D+00 E= 3.535408D+00
MO Center= -1.0D+00, -3.5D-01, -5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.818158 1 C s 42 1.548225 2 C pz
176 1.410765 10 H s 41 1.383994 2 C py
57 1.366365 2 C dyz 25 -1.338187 1 C dxy
12 -1.329329 1 C py 11 1.286111 1 C px
13 -1.233872 1 C pz 28 1.219528 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.559678D+00
MO Center= -7.2D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.618084 4 C s 109 -2.049116 4 C s
40 -1.702689 2 C px 156 -1.689627 8 H s
57 -1.632873 2 C dyz 39 -1.559624 2 C s
41 1.559934 2 C py 176 -1.550546 10 H s
107 1.525865 4 C py 10 -1.472661 1 C s
Vector 146 Occ=0.000000D+00 E= 3.588154D+00
MO Center= -3.3D-01, -6.1D-01, -4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.931097 2 C s 109 2.654523 4 C s
105 -2.363578 4 C s 43 -1.985300 2 C s
41 -1.735957 2 C py 42 1.709893 2 C pz
106 1.520364 4 C px 176 1.334978 10 H s
102 1.271857 4 C px 45 1.257880 2 C py
Vector 147 Occ=0.000000D+00 E= 3.633119D+00
MO Center= -6.4D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.096561 4 C s 39 2.953292 2 C s
54 -2.469192 2 C dxy 55 2.218479 2 C dxz
43 2.200446 2 C s 107 -2.146847 4 C py
25 -1.454358 1 C dxy 103 -1.322761 4 C py
80 -1.274236 3 Cl s 14 -1.142976 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660858D+00
MO Center= -4.2D-01, -3.7D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.498867 2 C s 176 -3.522854 10 H s
6 3.119745 1 C s 156 -2.768330 8 H s
14 -2.394386 1 C s 166 -2.381470 9 H s
35 2.197981 2 C s 29 2.060065 1 C dzz
40 1.979845 2 C px 56 1.803056 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.688681D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.156079 8 H s 9 2.954243 1 C pz
166 2.579801 9 H s 13 2.368092 1 C pz
28 -2.167299 1 C dyz 43 2.157980 2 C s
176 1.948935 10 H s 57 1.926010 2 C dyz
146 1.763587 7 H s 27 -1.673757 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.710489D+00
MO Center= -6.5D-01, -4.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.720247 2 C s 126 -2.853716 5 H s
146 2.714630 7 H s 8 -2.395261 1 C py
166 -2.280478 9 H s 109 -2.159427 4 C s
101 1.829443 4 C s 25 1.621060 1 C dxy
12 -1.575340 1 C py 136 -1.534346 6 H s
Vector 151 Occ=0.000000D+00 E= 3.724645D+00
MO Center= -4.3D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.237353 2 C s 14 -3.137515 1 C s
109 -2.948636 4 C s 136 -2.636921 6 H s
101 2.581261 4 C s 119 2.299116 4 C dxx
176 -2.160656 10 H s 58 1.913270 2 C dzz
146 -1.831188 7 H s 166 1.714315 9 H s
Vector 152 Occ=0.000000D+00 E= 3.806329D+00
MO Center= -1.3D+00, -5.9D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.603870 7 H s 120 -1.459784 4 C dxy
54 -1.406769 2 C dxy 136 -1.356453 6 H s
102 1.255033 4 C px 126 1.080334 5 H s
123 1.009668 4 C dyz 119 0.969831 4 C dxx
8 -0.889395 1 C py 27 -0.801701 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.836136D+00
MO Center= -5.7D-01, -1.0D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.453726 6 H s 102 2.319215 4 C px
120 -2.032964 4 C dxy 146 1.879559 7 H s
123 1.706974 4 C dyz 126 1.626741 5 H s
39 -1.500710 2 C s 119 1.484246 4 C dxx
109 -1.396985 4 C s 54 -1.218591 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.932322D+00
MO Center= -3.9D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.913478 2 C s 25 -0.799620 1 C dxy
176 -0.778963 10 H s 109 -0.736636 4 C s
14 -0.621647 1 C s 136 0.587447 6 H s
129 0.583934 5 H px 39 0.580898 2 C s
8 0.569252 1 C py 102 -0.556141 4 C px
Vector 155 Occ=0.000000D+00 E= 3.963809D+00
MO Center= 3.7D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.722559 1 C s 43 -2.654110 2 C s
15 0.866522 1 C px 105 0.805453 4 C s
44 0.772952 2 C px 11 -0.660341 1 C px
136 -0.648291 6 H s 57 0.625725 2 C dyz
140 0.623089 6 H py 143 -0.581584 6 H py
Vector 156 Occ=0.000000D+00 E= 3.973873D+00
MO Center= 8.3D-01, -1.8D+00, -5.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.003968 2 C s 39 1.703101 2 C s
10 -0.975120 1 C s 80 -0.940074 3 Cl s
141 0.900023 6 H pz 109 -0.892255 4 C s
64 -0.813795 3 Cl s 144 -0.795854 6 H pz
108 0.721616 4 C pz 127 -0.603732 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983450D+00
MO Center= -5.9D-01, -9.8D-01, -4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.913381 2 C s 109 -1.639555 4 C s
14 1.585044 1 C s 46 1.415638 2 C pz
80 -1.355674 3 Cl s 11 -1.294917 1 C px
136 -1.234485 6 H s 39 -1.145050 2 C s
110 1.132733 4 C px 176 1.019295 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040319D+00
MO Center= -1.1D+00, -2.9D-01, -4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.246668 6 H s 42 1.207825 2 C pz
39 1.130043 2 C s 176 1.055447 10 H s
119 -0.875027 4 C dxx 105 -0.869309 4 C s
177 0.831102 10 H s 35 -0.801185 2 C s
64 -0.780658 3 Cl s 40 -0.721707 2 C px
Vector 159 Occ=0.000000D+00 E= 4.057541D+00
MO Center= -1.2D+00, -5.1D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.447217 1 C s 43 -1.941713 2 C s
11 -1.265862 1 C px 39 -1.243149 2 C s
105 1.145399 4 C s 44 1.012747 2 C px
147 -0.905127 7 H s 126 -0.884376 5 H s
64 0.861077 3 Cl s 6 0.849572 1 C s
Vector 160 Occ=0.000000D+00 E= 4.095367D+00
MO Center= -2.6D-01, -2.9D-01, -9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.262750 2 C s 43 -1.938582 2 C s
105 -1.678586 4 C s 41 -1.395659 2 C py
14 1.289696 1 C s 40 -1.085999 2 C px
64 0.912610 3 Cl s 35 -0.805093 2 C s
10 -0.734761 1 C s 53 -0.700527 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105486D+00
MO Center= -2.7D-01, -8.4D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.916155 2 C s 105 -1.404807 4 C s
107 -1.205493 4 C py 101 1.080564 4 C s
13 0.873847 1 C pz 119 0.842462 4 C dxx
14 0.720927 1 C s 157 -0.720243 8 H s
136 -0.674943 6 H s 140 -0.591068 6 H py
Vector 162 Occ=0.000000D+00 E= 4.135983D+00
MO Center= -3.3D-01, -9.2D-02, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.055006 4 C s 41 1.393381 2 C py
42 -1.156928 2 C pz 39 -0.926498 2 C s
182 0.910968 10 H px 10 -0.896615 1 C s
107 0.892542 4 C py 179 -0.878826 10 H px
40 -0.826682 2 C px 46 -0.757511 2 C pz
Vector 163 Occ=0.000000D+00 E= 4.145914D+00
MO Center= -1.4D+00, -2.0D-01, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.040455 1 C s 13 0.974844 1 C pz
40 0.878358 2 C px 41 -0.863945 2 C py
12 0.851205 1 C py 28 0.827951 1 C dyz
39 -0.746178 2 C s 160 0.739567 8 H py
163 -0.739843 8 H py 151 0.697219 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.181326D+00
MO Center= -8.2D-01, -1.1D+00, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.097353 2 C s 105 -1.757550 4 C s
107 -1.330844 4 C py 10 -1.276951 1 C s
12 1.187487 1 C py 106 1.005193 4 C px
41 -0.910899 2 C py 136 -0.894789 6 H s
119 0.827452 4 C dxx 43 0.740092 2 C s
Vector 165 Occ=0.000000D+00 E= 4.260888D+00
MO Center= -1.7D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.993804 2 C s 105 -3.094445 4 C s
136 1.910838 6 H s 126 1.892183 5 H s
121 1.720300 4 C dxz 43 1.689119 2 C s
103 1.485240 4 C py 10 -1.329595 1 C s
11 -1.188704 1 C px 37 1.103843 2 C py
Vector 166 Occ=0.000000D+00 E= 4.295220D+00
MO Center= -1.5D+00, -4.7D-01, -5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.355380 2 C s 10 2.145892 1 C s
64 -1.915488 3 Cl s 14 1.797147 1 C s
109 -1.732801 4 C s 136 1.402037 6 H s
40 -1.220258 2 C px 119 -1.182872 4 C dxx
156 -1.153425 8 H s 7 -1.080724 1 C px
Vector 167 Occ=0.000000D+00 E= 4.534021D+00
MO Center= -3.1D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.388410 2 C s 80 -3.072146 3 Cl s
14 2.270246 1 C s 109 -1.603785 4 C s
177 -1.306704 10 H s 64 1.266467 3 Cl s
46 0.991457 2 C pz 6 0.962855 1 C s
157 -0.917514 8 H s 126 -0.841211 5 H s
Vector 168 Occ=0.000000D+00 E= 4.605998D+00
MO Center= 4.5D-01, 8.9D-01, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.254056 3 Cl s 63 6.874709 3 Cl s
90 -4.361424 3 Cl dxx 93 -4.319285 3 Cl dyy
95 -4.294447 3 Cl dzz 62 -3.718480 3 Cl s
109 3.450843 4 C s 84 -3.231471 3 Cl dxx
87 -3.233334 3 Cl dyy 89 -3.242740 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805933D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.558864 2 C px 7 1.345281 1 C px
43 -1.348470 2 C s 103 -1.214711 4 C py
40 1.158658 2 C px 64 -1.095639 3 Cl s
80 0.959572 3 Cl s 37 -0.949694 2 C py
6 0.899243 1 C s 24 0.902359 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.917652D+00
MO Center= 4.6D-01, -1.7D+00, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.390529 2 C s 110 1.017113 4 C px
127 1.018336 5 H s 137 -0.973859 6 H s
102 -0.962144 4 C px 14 -0.948827 1 C s
114 0.904337 4 C dxy 109 -0.827750 4 C s
104 0.811440 4 C pz 103 -0.730855 4 C py
Vector 171 Occ=0.000000D+00 E= 4.961703D+00
MO Center= 1.9D-01, -5.1D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.603364 2 C s 14 -1.778018 1 C s
177 -1.188475 10 H s 37 -1.029527 2 C py
56 0.990211 2 C dyy 38 0.904775 2 C pz
109 -0.908015 4 C s 101 -0.889159 4 C s
103 -0.883423 4 C py 178 -0.884134 10 H s
Vector 172 Occ=0.000000D+00 E= 5.030415D+00
MO Center= -1.7D+00, -6.4D-01, -5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.430662 1 C pz 166 1.276527 9 H s
22 -1.167386 1 C dyz 55 1.000591 2 C dxz
64 -0.957178 3 Cl s 126 -0.941083 5 H s
176 0.901302 10 H s 20 -0.831563 1 C dxz
156 -0.832367 8 H s 80 0.825751 3 Cl s
Vector 173 Occ=0.000000D+00 E= 5.046099D+00
MO Center= -1.6D+00, -1.4D-02, -5.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.727994 2 C s 109 -2.487292 4 C s
8 1.421782 1 C py 146 -1.268540 7 H s
54 1.086965 2 C dxy 39 -0.997883 2 C s
150 0.913222 7 H py 19 -0.850759 1 C dxy
14 -0.794506 1 C s 9 -0.713135 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662078D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.348960 4 C s 105 5.071547 4 C s
39 4.589678 2 C s 43 -3.386927 2 C s
113 -2.884517 4 C dxx 116 -2.887768 4 C dyy
118 -2.880328 4 C dzz 35 2.536111 2 C s
119 -2.104299 4 C dxx 124 -2.072211 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785824D+00
MO Center= -6.9D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.715070 2 C s 6 4.816162 1 C s
10 4.094978 1 C s 35 3.923342 2 C s
105 -3.524353 4 C s 43 -3.133011 2 C s
18 -2.232791 1 C dxx 47 -2.218379 2 C dxx
21 -2.198024 1 C dyy 23 -2.203405 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822725D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.609592 1 C s 39 -6.266452 2 C s
6 4.468155 1 C s 35 -3.301778 2 C s
105 3.164655 4 C s 21 -2.370252 1 C dyy
23 -2.369541 1 C dzz 18 -2.298172 1 C dxx
29 -2.111079 1 C dzz 27 -2.091758 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441440D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.020723 3 Cl s 63 4.807950 3 Cl s
61 -3.154013 3 Cl s 84 -2.580419 3 Cl dxx
87 -2.582782 3 Cl dyy 89 -2.582615 3 Cl dzz
90 -2.008897 3 Cl dxx 93 -1.995236 3 Cl dyy
95 -1.995468 3 Cl dzz 80 -1.471093 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613298D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.492266 3 Cl pz 67 -2.470874 3 Cl pz
69 2.380099 3 Cl py 66 2.359594 3 Cl py
43 -1.781169 2 C s 73 1.775822 3 Cl pz
72 -1.694029 3 Cl py 109 1.184574 4 C s
76 -0.971576 3 Cl pz 75 0.925859 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615598D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.236433 3 Cl px 65 3.209182 3 Cl px
71 -2.307515 3 Cl px 74 1.264128 3 Cl px
70 -1.015496 3 Cl pz 67 -1.007106 3 Cl pz
73 0.726171 3 Cl pz 69 -0.680313 3 Cl py
66 -0.674741 3 Cl py 77 -0.590606 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722076D+01
MO Center= 4.8D-01, 9.4D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.489035 3 Cl py 69 2.485369 3 Cl py
67 2.238802 3 Cl pz 70 2.235358 3 Cl pz
39 2.015577 2 C s 72 -1.931596 3 Cl py
73 -1.739821 3 Cl pz 75 1.396567 3 Cl py
43 -1.381739 2 C s 76 1.265089 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457297D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.172399 4 C s 101 5.686062 4 C s
39 5.063318 2 C s 97 -4.056090 4 C s
43 -3.422697 2 C s 116 -2.457791 4 C dyy
118 -2.452732 4 C dzz 113 -2.425054 4 C dxx
96 2.306564 4 C s 14 2.290392 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496481D+01
MO Center= -1.3D+00, -3.7D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.260729 1 C s 6 5.426225 1 C s
39 4.362829 2 C s 2 -4.070185 1 C s
105 -3.035348 4 C s 18 -2.490362 1 C dxx
24 -2.485144 1 C dxx 21 -2.456812 1 C dyy
23 -2.466773 1 C dzz 27 -2.390021 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535509D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.241518 2 C s 10 -5.721950 1 C s
105 -4.544063 4 C s 35 3.960822 2 C s
31 -3.829389 2 C s 43 -3.638022 2 C s
58 -2.956457 2 C dzz 56 -2.835795 2 C dyy
53 -2.820521 2 C dxx 109 2.631880 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764397 3 Cl s
59 -1.555375 3 Cl s 64 1.152553 3 Cl s
63 1.091847 3 Cl s 62 0.778577 3 Cl s
84 -0.619349 3 Cl dxx 87 -0.619882 3 Cl dyy
89 -0.619809 3 Cl dzz 90 -0.455768 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061635D+01
MO Center= -4.5D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453219 2 C s
39 0.072292 2 C s 43 -0.026568 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056294D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452748 4 C s
105 0.052677 4 C s 101 0.034208 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054756D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453583 1 C s
10 0.052879 1 C s 6 0.030890 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794110D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498198 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025657 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517329D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.904778 3 Cl pz 66 0.725796 3 Cl py
65 0.432947 3 Cl px 70 0.245254 3 Cl pz
69 0.196748 3 Cl py 68 0.117357 3 Cl px
73 0.033802 3 Cl pz 72 0.027487 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512562D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.934765 3 Cl px 67 -0.731849 3 Cl pz
66 0.354746 3 Cl py 68 0.253283 3 Cl px
70 -0.198298 3 Cl pz 69 0.096123 3 Cl py
71 0.033708 3 Cl px 73 -0.026419 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512269D+00
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.938711 3 Cl py 65 -0.688377 3 Cl px
67 -0.424212 3 Cl pz 69 0.254350 3 Cl py
68 -0.186516 3 Cl px 70 -0.114937 3 Cl pz
72 0.034216 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.561137D-01
MO Center= 4.1D-02, 1.2D-01, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427347 3 Cl s 35 0.321314 2 C s
62 -0.250178 3 Cl s 6 0.161328 1 C s
64 0.143432 3 Cl s 61 -0.130516 3 Cl s
101 0.129524 4 C s 31 -0.111047 2 C s
80 0.094808 3 Cl s 105 0.074411 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472486D-01
MO Center= -2.4D-01, 1.6D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487661 3 Cl s 62 -0.285332 3 Cl s
6 -0.270783 1 C s 64 0.201214 3 Cl s
35 -0.173338 2 C s 61 -0.148881 3 Cl s
101 -0.124108 4 C s 2 0.095757 1 C s
80 0.086949 3 Cl s 10 -0.078610 1 C s
Vector 11 Occ=1.000000D+00 E=-7.746929D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.320998 4 C s 6 0.299352 1 C s
105 -0.151653 4 C s 35 -0.122465 2 C s
10 0.119244 1 C s 97 0.117643 4 C s
63 0.110370 3 Cl s 2 -0.105870 1 C s
36 -0.098438 2 C px 96 0.077624 4 C s
Vector 12 Occ=1.000000D+00 E=-6.625436D-01
MO Center= 8.8D-03, -7.4D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306159 2 C s 101 -0.234363 4 C s
63 -0.142088 3 Cl s 6 -0.131105 1 C s
105 -0.119887 4 C s 176 0.115141 10 H s
126 -0.110984 5 H s 175 0.109665 10 H s
31 -0.094277 2 C s 125 -0.093541 5 H s
Vector 13 Occ=1.000000D+00 E=-5.566697D-01
MO Center= -5.7D-02, -7.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220070 2 C s 136 0.165919 6 H s
102 0.163978 4 C px 38 -0.149772 2 C pz
98 0.119217 4 C px 135 0.116200 6 H s
9 -0.108596 1 C pz 42 -0.107368 2 C pz
146 0.100492 7 H s 176 0.099643 10 H s
Vector 14 Occ=1.000000D+00 E=-5.173208D-01
MO Center= -7.9D-01, -3.2D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192187 1 C py 166 -0.169274 9 H s
37 0.156879 2 C py 4 0.131348 1 C py
64 -0.125232 3 Cl s 165 -0.125305 9 H s
74 -0.123209 3 Cl px 76 -0.121560 3 Cl pz
12 0.120027 1 C py 9 0.109424 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.021192D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176755 5 H s 156 -0.150026 8 H s
103 -0.147937 4 C py 36 -0.145657 2 C px
9 -0.138946 1 C pz 125 0.125452 5 H s
7 0.124406 1 C px 75 0.117460 3 Cl py
38 -0.105074 2 C pz 99 -0.105262 4 C py
Vector 16 Occ=1.000000D+00 E=-4.484907D-01
MO Center= -2.3D-01, -6.1D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.198578 2 C px 7 0.183627 1 C px
40 -0.157507 2 C px 102 0.157960 4 C px
136 0.154008 6 H s 32 -0.127855 2 C px
106 0.126091 4 C px 146 -0.125335 7 H s
3 0.122479 1 C px 75 0.115696 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.441593D-01
MO Center= -8.1D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.165409 8 H s 43 -0.155542 2 C s
8 0.152176 1 C py 9 -0.142938 1 C pz
76 0.139712 3 Cl pz 37 -0.137311 2 C py
146 0.135345 7 H s 12 0.122947 1 C py
155 -0.122538 8 H s 176 -0.120006 10 H s
Vector 18 Occ=1.000000D+00 E=-4.249258D-01
MO Center= -4.1D-01, 1.2D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245033 3 Cl py 76 0.200733 3 Cl pz
66 -0.156554 3 Cl py 166 -0.156064 9 H s
38 -0.144863 2 C pz 64 0.133546 3 Cl s
42 -0.132028 2 C pz 37 -0.129518 2 C py
9 0.128379 1 C pz 67 -0.128390 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587207D-01
MO Center= 4.2D-01, 7.7D-01, 6.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.335527 3 Cl py 74 0.313988 3 Cl px
76 0.273363 3 Cl pz 78 -0.236762 3 Cl py
77 0.219105 3 Cl px 66 0.205607 3 Cl py
43 -0.198687 2 C s 65 -0.192661 3 Cl px
79 0.187584 3 Cl pz 67 -0.168135 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.555956D-01
MO Center= 3.7D-01, 7.9D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.416170 3 Cl px 76 -0.299476 3 Cl pz
77 0.290183 3 Cl px 65 -0.255552 3 Cl px
79 -0.212773 3 Cl pz 71 0.194401 3 Cl px
67 0.183457 3 Cl pz 75 0.142776 3 Cl py
73 -0.139447 3 Cl pz 176 -0.131403 10 H s
Vector 21 Occ=0.000000D+00 E=-5.730640D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.801806 2 C s 109 -0.749702 4 C s
80 -0.709790 3 Cl s 105 -0.558770 4 C s
46 0.444888 2 C pz 110 0.333815 4 C px
108 0.331673 4 C pz 39 0.318952 2 C s
112 0.223700 4 C pz 82 0.214679 3 Cl py
Vector 22 Occ=0.000000D+00 E=-1.017578D-03
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.842712 1 C s 43 -2.150588 2 C s
109 1.825371 4 C s 178 -1.334371 10 H s
168 -1.262682 9 H s 148 -1.033108 7 H s
44 0.867558 2 C px 138 -0.805659 6 H s
158 -0.808660 8 H s 46 -0.756062 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.610020D-02
MO Center= -5.3D-01, -8.9D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237742 2 C s 14 -4.287598 1 C s
178 -3.139569 10 H s 158 1.681834 8 H s
128 1.558824 5 H s 138 -1.007459 6 H s
45 0.763799 2 C py 168 0.726313 9 H s
46 -0.688349 2 C pz 110 0.582049 4 C px
Vector 24 Occ=0.000000D+00 E= 1.868608D-02
MO Center= 5.4D-02, -1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.293650 1 C s 138 2.505567 6 H s
148 -2.173383 7 H s 43 -1.883275 2 C s
128 1.417448 5 H s 109 -1.282622 4 C s
110 -0.984245 4 C px 178 -0.971451 10 H s
46 -0.818792 2 C pz 16 0.646114 1 C py
Vector 25 Occ=0.000000D+00 E= 3.286434D-02
MO Center= -1.7D+00, -8.9D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.951580 9 H s 43 2.381238 2 C s
158 -2.187992 8 H s 148 -2.014787 7 H s
80 -1.567126 3 Cl s 17 0.972607 1 C pz
16 0.955300 1 C py 109 0.936824 4 C s
45 0.604483 2 C py 46 0.516592 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.240689D-02
MO Center= -7.0D-02, -8.8D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.072567 2 C s 138 4.539485 6 H s
14 -4.238905 1 C s 109 -4.210188 4 C s
178 -3.787793 10 H s 128 -3.490709 5 H s
148 2.504990 7 H s 110 -1.927497 4 C px
111 -1.598890 4 C py 112 1.578470 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.059421D-02
MO Center= -1.2D+00, -9.0D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.791903 4 C s 43 4.745778 2 C s
128 4.446151 5 H s 158 -4.423177 8 H s
148 4.099170 7 H s 138 -3.384725 6 H s
110 3.090999 4 C px 16 -2.010467 1 C py
46 1.222032 2 C pz 44 -1.210182 2 C px
Vector 28 Occ=0.000000D+00 E= 5.263493D-02
MO Center= 3.8D-01, 8.8D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.477046 1 C s 109 3.961232 4 C s
43 -3.829424 2 C s 80 -3.709594 3 Cl s
45 2.144158 2 C py 46 2.094839 2 C pz
82 1.568061 3 Cl py 168 -1.482303 9 H s
44 1.454183 2 C px 83 1.362843 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.356701D-02
MO Center= 2.7D-01, -4.1D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.394122 2 C s 109 -11.770200 4 C s
14 -8.550159 1 C s 46 3.786988 2 C pz
178 3.738176 10 H s 168 -3.429972 9 H s
15 -3.267972 1 C px 45 -2.646369 2 C py
44 -2.526609 2 C px 111 -2.538160 4 C py
Vector 30 Occ=0.000000D+00 E= 8.282841D-02
MO Center= -2.9D-01, -5.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.075124 3 Cl s 45 3.742199 2 C py
158 -2.670959 8 H s 109 2.071987 4 C s
128 1.808266 5 H s 111 1.700506 4 C py
46 1.496026 2 C pz 16 -1.471158 1 C py
81 1.031155 3 Cl px 15 -1.014426 1 C px
Vector 31 Occ=0.000000D+00 E= 8.942950D-02
MO Center= -2.3D-01, -5.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.010917 2 C s 14 -12.779216 1 C s
109 -11.013766 4 C s 44 -4.187727 2 C px
15 -4.028609 1 C px 45 -3.408401 2 C py
178 3.277761 10 H s 46 3.212317 2 C pz
110 3.144145 4 C px 80 -2.967300 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.084380D-01
MO Center= -4.0D-01, 4.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.524854 2 C s 109 -9.867731 4 C s
45 -5.150570 2 C py 168 3.407850 9 H s
158 -3.224150 8 H s 17 2.979134 1 C pz
138 -2.385415 6 H s 44 2.353679 2 C px
111 -2.244515 4 C py 16 1.976328 1 C py
Vector 33 Occ=0.000000D+00 E= 1.101509D-01
MO Center= 3.1D-01, -5.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.742372 2 C s 128 -4.411643 5 H s
109 3.085622 4 C s 111 -2.886388 4 C py
14 -2.807429 1 C s 112 1.720762 4 C pz
44 -1.708120 2 C px 148 -1.540046 7 H s
158 1.312724 8 H s 127 -1.045749 5 H s
Vector 34 Occ=0.000000D+00 E= 1.147105D-01
MO Center= -5.9D-01, -8.4D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.789068 4 C s 14 -7.637216 1 C s
43 -7.464432 2 C s 44 -7.115936 2 C px
46 -4.983864 2 C pz 15 -4.763011 1 C px
80 4.183550 3 Cl s 111 4.128922 4 C py
45 3.643937 2 C py 168 -2.842883 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279416D-01
MO Center= 1.7D-01, 7.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.865061 4 C s 14 -10.128935 1 C s
45 6.344478 2 C py 44 -3.291044 2 C px
158 -3.238272 8 H s 46 -3.177972 2 C pz
15 -3.109084 1 C px 16 -3.076639 1 C py
111 2.733638 4 C py 17 2.305498 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307748D-01
MO Center= 3.0D-01, -3.2D-02, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.358967 1 C s 44 12.012409 2 C px
43 -10.051206 2 C s 111 -5.840847 4 C py
128 -5.809453 5 H s 109 -5.501014 4 C s
15 5.441733 1 C px 112 3.023305 4 C pz
110 -2.722200 4 C px 148 -1.534654 7 H s
Vector 37 Occ=0.000000D+00 E= 1.360925D-01
MO Center= -3.2D-01, 1.8D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.248096 2 C s 80 -9.503618 3 Cl s
14 -6.031891 1 C s 109 -5.351165 4 C s
46 5.304238 2 C pz 15 -4.310647 1 C px
17 -3.231976 1 C pz 148 -3.058940 7 H s
178 -2.666052 10 H s 45 2.614685 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386406D-01
MO Center= -6.4D-01, -9.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.252684 1 C s 43 -10.391520 2 C s
44 5.395892 2 C px 109 -4.010357 4 C s
46 -3.692482 2 C pz 80 3.565877 3 Cl s
45 -3.328486 2 C py 168 -2.843458 9 H s
15 2.678569 1 C px 112 2.639730 4 C pz
Vector 39 Occ=0.000000D+00 E= 1.481607D-01
MO Center= 3.2D-02, -7.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.087241 2 C s 110 5.600611 4 C px
138 -5.332027 6 H s 109 -5.199858 4 C s
178 -4.925171 10 H s 148 3.663614 7 H s
15 3.395119 1 C px 158 2.810019 8 H s
44 2.438275 2 C px 16 -2.393687 1 C py
Vector 40 Occ=0.000000D+00 E= 1.508753D-01
MO Center= 2.7D-01, -9.5D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.131085 2 C pz 178 5.416792 10 H s
138 -5.054625 6 H s 17 -3.943211 1 C pz
109 3.546127 4 C s 158 3.366678 8 H s
80 -3.241357 3 Cl s 110 3.033270 4 C px
168 -2.714498 9 H s 105 -2.662182 4 C s
Vector 41 Occ=0.000000D+00 E= 1.596248D-01
MO Center= -4.7D-01, -4.6D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.471847 4 C s 43 -14.866286 2 C s
14 -8.273526 1 C s 148 -6.088196 7 H s
111 5.301238 4 C py 16 4.696177 1 C py
44 -3.905947 2 C px 110 -3.602783 4 C px
158 3.174950 8 H s 45 3.156033 2 C py
Vector 42 Occ=0.000000D+00 E= 1.660403D-01
MO Center= -8.0D-02, -9.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.531762 2 C s 14 -17.948138 1 C s
109 -9.763193 4 C s 138 9.392613 6 H s
128 -8.322862 5 H s 110 -7.756448 4 C px
112 6.001460 4 C pz 178 -6.018641 10 H s
46 -3.882581 2 C pz 111 -3.665910 4 C py
Vector 43 Occ=0.000000D+00 E= 1.834829D-01
MO Center= -8.0D-01, -6.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.655076 2 C s 109 -27.245479 4 C s
14 -24.471604 1 C s 44 -8.436401 2 C px
46 7.751702 2 C pz 110 7.695378 4 C px
80 -6.356248 3 Cl s 45 -5.914967 2 C py
15 -4.702442 1 C px 148 4.641360 7 H s
Vector 44 Occ=0.000000D+00 E= 1.872078D-01
MO Center= -9.7D-01, -8.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.351112 4 C s 80 -7.755915 3 Cl s
168 7.295300 9 H s 14 -7.174409 1 C s
43 5.430362 2 C s 16 4.204390 1 C py
148 -3.894189 7 H s 45 3.583448 2 C py
105 -3.543527 4 C s 17 3.224588 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.177093D-01
MO Center= -9.6D-01, -2.9D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.064470 4 C s 43 -5.766969 2 C s
45 5.549989 2 C py 178 -4.479981 10 H s
46 -3.878745 2 C pz 111 2.867418 4 C py
147 -2.596862 7 H s 14 2.353014 1 C s
158 -2.342296 8 H s 177 -2.203939 10 H s
Vector 46 Occ=0.000000D+00 E= 2.321360D-01
MO Center= -7.3D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.229952 1 C s 43 -14.499433 2 C s
44 7.889956 2 C px 15 4.229587 1 C px
127 -3.449496 5 H s 110 -2.691725 4 C px
105 2.587782 4 C s 112 1.990829 4 C pz
167 -1.851697 9 H s 128 -1.676223 5 H s
Vector 47 Occ=0.000000D+00 E= 2.398939D-01
MO Center= -6.3D-01, -1.1D-02, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.280261 4 C s 80 -13.633718 3 Cl s
43 -11.101701 2 C s 45 8.993053 2 C py
110 -4.301150 4 C px 111 4.181479 4 C py
14 4.040022 1 C s 64 3.154504 3 Cl s
16 3.012821 1 C py 83 2.986184 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 2.500865D-01
MO Center= 1.4D-01, -3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.363612 2 C s 80 -19.120328 3 Cl s
14 -9.954343 1 C s 46 7.915937 2 C pz
109 -5.235475 4 C s 82 4.172310 3 Cl py
110 3.939610 4 C px 137 -3.665008 6 H s
83 3.424682 3 Cl pz 138 -3.271438 6 H s
Vector 49 Occ=0.000000D+00 E= 2.886835D-01
MO Center= 3.3D-01, -7.0D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.373678 2 C s 109 -12.707656 4 C s
14 -12.281140 1 C s 177 -5.167371 10 H s
44 5.116557 2 C px 110 -4.697799 4 C px
178 -4.637126 10 H s 111 -4.187799 4 C py
112 4.087868 4 C pz 138 3.829621 6 H s
Vector 50 Occ=0.000000D+00 E= 3.009595D-01
MO Center= -8.0D-01, -4.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.810439 1 C s 43 -10.835819 2 C s
10 9.077771 1 C s 39 -8.089024 2 C s
109 5.390615 4 C s 147 -4.094574 7 H s
148 -3.992366 7 H s 105 3.352228 4 C s
157 -3.177911 8 H s 127 -3.156412 5 H s
Vector 51 Occ=0.000000D+00 E= 3.116788D-01
MO Center= 2.8D-02, -7.0D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.926645 1 C s 109 -9.233783 4 C s
110 6.251632 4 C px 46 5.932019 2 C pz
39 -5.581581 2 C s 105 4.826629 4 C s
15 4.472583 1 C px 138 -4.458058 6 H s
45 -4.188423 2 C py 178 3.572561 10 H s
Vector 52 Occ=0.000000D+00 E= 3.367092D-01
MO Center= -7.1D-01, -4.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.896842 2 C s 109 -24.304515 4 C s
80 -18.760203 3 Cl s 46 8.007985 2 C pz
157 -5.728214 8 H s 177 -5.440504 10 H s
14 5.334616 1 C s 111 -5.029561 4 C py
110 4.789182 4 C px 167 -3.761526 9 H s
Vector 53 Occ=0.000000D+00 E= 4.156162D-01
MO Center= -6.3D-01, -3.8D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.941115 1 C s 105 -6.766470 4 C s
14 4.719203 1 C s 6 -2.464504 1 C s
167 -2.475873 9 H s 44 2.440522 2 C px
101 2.330602 4 C s 43 -2.091760 2 C s
39 2.015413 2 C s 157 -1.841393 8 H s
Vector 54 Occ=0.000000D+00 E= 4.239782D-01
MO Center= 2.1D-01, 2.3D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.676046 2 C s 105 -6.611433 4 C s
109 -6.224335 4 C s 14 -5.542152 1 C s
80 -4.121419 3 Cl s 10 -3.737885 1 C s
45 -2.589119 2 C py 39 -2.465730 2 C s
101 2.464525 4 C s 46 2.380569 2 C pz
Vector 55 Occ=0.000000D+00 E= 4.421387D-01
MO Center= -5.6D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.065653 2 C s 109 -6.239817 4 C s
46 5.355548 2 C pz 105 -4.211198 4 C s
10 -3.933172 1 C s 110 3.794784 4 C px
178 3.709681 10 H s 44 -3.525695 2 C px
80 -3.497232 3 Cl s 39 3.381579 2 C s
Vector 56 Occ=0.000000D+00 E= 4.513880D-01
MO Center= -2.9D-01, -7.7D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.054710 2 C s 10 4.886108 1 C s
128 4.369134 5 H s 110 3.767614 4 C px
80 -3.596419 3 Cl s 138 -3.340094 6 H s
147 -2.926917 7 H s 112 -2.671038 4 C pz
39 -2.273697 2 C s 127 2.185910 5 H s
Vector 57 Occ=0.000000D+00 E= 4.621629D-01
MO Center= 2.9D-01, -7.2D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.419650 4 C s 43 -7.589792 2 C s
105 -5.823532 4 C s 39 4.932693 2 C s
45 3.399903 2 C py 64 -3.042815 3 Cl s
80 -2.478075 3 Cl s 111 2.196463 4 C py
101 2.125613 4 C s 148 -2.108509 7 H s
Vector 58 Occ=0.000000D+00 E= 4.801767D-01
MO Center= -1.6D-01, -2.6D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.386823 4 C s 39 -5.263742 2 C s
10 4.898763 1 C s 43 -3.047476 2 C s
109 -2.922620 4 C s 64 2.498424 3 Cl s
46 2.306436 2 C pz 17 -2.210728 1 C pz
128 1.977440 5 H s 101 -1.915573 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940033D-01
MO Center= 3.4D-02, 1.8D-01, -9.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.391367 4 C s 10 6.619503 1 C s
43 -5.052005 2 C s 14 -3.643044 1 C s
80 3.240775 3 Cl s 39 -2.768962 2 C s
44 -2.243545 2 C px 6 -1.862849 1 C s
45 1.729940 2 C py 46 -1.688326 2 C pz
Vector 60 Occ=0.000000D+00 E= 4.993213D-01
MO Center= 3.2D-01, 8.0D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.150839 2 C s 10 -3.443687 1 C s
14 3.127450 1 C s 44 2.107646 2 C px
105 -1.997064 4 C s 77 -1.860082 3 Cl px
138 -1.817584 6 H s 15 1.621084 1 C px
43 -1.402388 2 C s 110 1.222536 4 C px
Vector 61 Occ=0.000000D+00 E= 5.093914D-01
MO Center= -2.2D-01, 6.9D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.799481 2 C s 14 -11.910098 1 C s
10 9.202216 1 C s 39 -8.951005 2 C s
46 6.825414 2 C pz 80 -5.546181 3 Cl s
109 -5.555049 4 C s 44 -4.794817 2 C px
178 3.604102 10 H s 15 -2.729739 1 C px
Vector 62 Occ=0.000000D+00 E= 5.261312D-01
MO Center= -8.7D-02, -6.3D-02, -4.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.512044 2 C s 14 -11.551180 1 C s
80 -5.076963 3 Cl s 105 -2.656536 4 C s
44 -2.378408 2 C px 64 2.378790 3 Cl s
178 -2.314830 10 H s 168 2.300027 9 H s
177 -2.250264 10 H s 15 -2.115374 1 C px
Vector 63 Occ=0.000000D+00 E= 5.351892D-01
MO Center= 2.7D-01, -4.9D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.457067 2 C s 39 9.686820 2 C s
109 4.555614 4 C s 35 -2.616632 2 C s
111 2.399956 4 C py 45 2.038691 2 C py
107 -1.920596 4 C py 46 -1.755183 2 C pz
44 -1.578045 2 C px 58 -1.350909 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.471670D-01
MO Center= 1.4D-01, -8.5D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.752820 4 C s 109 -6.367434 4 C s
39 -3.834534 2 C s 43 3.792618 2 C s
64 -2.439936 3 Cl s 101 -2.375742 4 C s
45 -2.175349 2 C py 138 2.094206 6 H s
80 1.443590 3 Cl s 122 -1.442674 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.543698D-01
MO Center= -3.4D-01, -3.2D-01, -4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.663005 2 C s 10 -7.247756 1 C s
43 4.888282 2 C s 177 -3.217459 10 H s
80 -2.787616 3 Cl s 14 2.767795 1 C s
35 -2.651574 2 C s 109 -2.387629 4 C s
6 2.130605 1 C s 158 -2.100183 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709449D-01
MO Center= -3.8D-01, -7.7D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.505500 2 C s 43 -8.497135 2 C s
105 -6.667760 4 C s 80 4.818912 3 Cl s
109 3.496588 4 C s 110 -3.251855 4 C px
46 -2.945370 2 C pz 35 -2.646688 2 C s
10 -2.582984 1 C s 64 -2.366556 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.764416D-01
MO Center= -9.0D-01, -7.6D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.746193 1 C s 10 7.519429 1 C s
167 -3.782308 9 H s 105 3.720620 4 C s
43 -3.654836 2 C s 80 -3.435723 3 Cl s
6 -2.518737 1 C s 13 -2.455962 1 C pz
44 2.364949 2 C px 127 -2.366616 5 H s
Vector 68 Occ=0.000000D+00 E= 5.910824D-01
MO Center= -1.2D+00, -1.0D-01, -5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.199060 1 C s 147 -3.457905 7 H s
44 2.537537 2 C px 11 -2.445660 1 C px
12 2.232264 1 C py 128 -2.071303 5 H s
6 -2.002308 1 C s 137 1.984944 6 H s
148 1.959838 7 H s 110 -1.876798 4 C px
Vector 69 Occ=0.000000D+00 E= 6.041595D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.331427 2 C s 14 -5.482899 1 C s
80 -4.488607 3 Cl s 105 -3.882526 4 C s
177 -2.490893 10 H s 39 2.210754 2 C s
41 1.934287 2 C py 148 -1.753301 7 H s
109 -1.593232 4 C s 12 -1.464048 1 C py
Vector 70 Occ=0.000000D+00 E= 6.139897D-01
MO Center= -1.2D+00, -5.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.130276 2 C s 80 -4.393514 3 Cl s
105 -3.571741 4 C s 11 -3.476519 1 C px
157 -3.100297 8 H s 35 -2.681489 2 C s
14 2.592822 1 C s 43 2.399699 2 C s
158 2.364148 8 H s 15 2.318383 1 C px
Vector 71 Occ=0.000000D+00 E= 6.197210D-01
MO Center= -1.1D-02, -3.2D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.094465 1 C s 80 -4.058946 3 Cl s
105 3.804918 4 C s 44 3.430930 2 C px
39 2.981592 2 C s 137 -2.045858 6 H s
41 1.953586 2 C py 40 -1.686521 2 C px
127 -1.521264 5 H s 177 -1.489792 10 H s
Vector 72 Occ=0.000000D+00 E= 6.221390D-01
MO Center= -3.3D-01, -2.7D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.421374 2 C s 109 -10.703361 4 C s
64 -4.492251 3 Cl s 10 -4.320408 1 C s
39 4.264985 2 C s 14 -4.078445 1 C s
110 2.997809 4 C px 45 -2.412358 2 C py
167 -2.310061 9 H s 147 2.083866 7 H s
Vector 73 Occ=0.000000D+00 E= 6.407208D-01
MO Center= 1.9D-01, -7.1D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.574474 2 C s 14 -16.113959 1 C s
39 10.049523 2 C s 109 -8.368480 4 C s
10 -6.620754 1 C s 177 -5.232285 10 H s
64 -4.877702 3 Cl s 105 -3.440650 4 C s
15 -3.153397 1 C px 178 -2.505672 10 H s
Vector 74 Occ=0.000000D+00 E= 6.665863D-01
MO Center= -3.9D-01, -2.9D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.365166 2 C s 109 -15.085444 4 C s
10 8.777709 1 C s 64 -7.611721 3 Cl s
157 -4.919256 8 H s 110 3.809417 4 C px
45 -3.287054 2 C py 46 3.118265 2 C pz
167 -3.090256 9 H s 63 2.760437 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.778680D-01
MO Center= 2.2D-01, -1.1D+00, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.615916 1 C s 43 -6.214387 2 C s
80 4.309466 3 Cl s 137 3.886615 6 H s
44 3.584104 2 C px 46 -3.392411 2 C pz
64 -3.280261 3 Cl s 127 -3.116344 5 H s
110 -3.035448 4 C px 39 2.990595 2 C s
Vector 76 Occ=0.000000D+00 E= 6.952372D-01
MO Center= 1.6D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.981881 2 C s 105 -10.489527 4 C s
109 8.761994 4 C s 80 -8.053991 3 Cl s
10 5.390044 1 C s 107 -5.237987 4 C py
41 -4.444648 2 C py 45 4.303133 2 C py
40 3.509723 2 C px 43 3.049985 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321499D-01
MO Center= -3.2D-01, -5.3D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.404378 2 C s 80 -11.281990 3 Cl s
109 -10.514195 4 C s 39 -7.561155 2 C s
14 5.016252 1 C s 46 4.753133 2 C pz
64 4.687324 3 Cl s 157 -3.433651 8 H s
105 3.166704 4 C s 35 3.102508 2 C s
Vector 78 Occ=0.000000D+00 E= 7.408242D-01
MO Center= -4.9D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.657881 2 C s 39 -15.925686 2 C s
14 -10.983570 1 C s 10 10.535459 1 C s
109 -8.579754 4 C s 35 4.273583 2 C s
40 4.216329 2 C px 105 3.430347 4 C s
11 3.097541 1 C px 58 2.628630 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.945011D-01
MO Center= -1.3D-01, -6.2D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.536146 2 C s 39 10.112915 2 C s
14 8.476114 1 C s 10 -4.515557 1 C s
105 -3.695956 4 C s 35 -2.808716 2 C s
80 2.133423 3 Cl s 110 2.102906 4 C px
11 -1.951462 1 C px 109 1.869756 4 C s
Vector 80 Occ=0.000000D+00 E= 8.065729D-01
MO Center= -3.5D-01, -6.6D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.406277 1 C s 39 3.052066 2 C s
43 -2.890737 2 C s 109 2.549644 4 C s
106 -2.459205 4 C px 12 2.117512 1 C py
136 1.975334 6 H s 105 -1.852515 4 C s
147 -1.608126 7 H s 40 1.570593 2 C px
Vector 81 Occ=0.000000D+00 E= 8.588435D-01
MO Center= -4.4D-01, -4.0D-01, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.156629 1 C s 39 -4.866121 2 C s
14 -4.518814 1 C s 105 -3.491983 4 C s
43 3.252424 2 C s 64 2.777760 3 Cl s
109 2.006549 4 C s 6 -1.829478 1 C s
11 1.593951 1 C px 110 -1.298805 4 C px
Vector 82 Occ=0.000000D+00 E= 8.730146D-01
MO Center= 1.1D-01, 2.5D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.742800 2 C s 64 7.416284 3 Cl s
39 -5.525546 2 C s 80 -4.930824 3 Cl s
63 -2.776102 3 Cl s 105 -1.814671 4 C s
90 -1.705038 3 Cl dxx 93 -1.501287 3 Cl dyy
35 1.444780 2 C s 82 1.402839 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.114449D-01
MO Center= -2.0D-01, -8.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.793362 4 C px 40 -1.491604 2 C px
136 -1.483564 6 H s 44 1.423795 2 C px
110 -1.388891 4 C px 43 1.241529 2 C s
128 -1.206225 5 H s 108 -1.199842 4 C pz
80 -1.142220 3 Cl s 138 1.138702 6 H s
Vector 84 Occ=0.000000D+00 E= 9.552808D-01
MO Center= -5.2D-01, -9.6D-01, -8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.923544 1 C s 43 -2.289378 2 C s
109 2.291511 4 C s 39 -2.261228 2 C s
106 -2.032739 4 C px 40 1.965734 2 C px
136 1.162716 6 H s 44 -1.058011 2 C px
14 -0.914651 1 C s 11 0.856836 1 C px
Vector 85 Occ=0.000000D+00 E= 9.719643D-01
MO Center= 3.3D-01, -1.2D+00, -4.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.828651 2 C s 109 -6.100821 4 C s
10 -3.915199 1 C s 105 3.754164 4 C s
39 -3.098576 2 C s 42 -3.108082 2 C pz
80 -2.738971 3 Cl s 64 2.691042 3 Cl s
46 1.549049 2 C pz 41 1.484357 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011032D+00
MO Center= -5.0D-01, -3.8D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.321636 2 C pz 39 3.608590 2 C s
40 -3.235589 2 C px 41 -2.907550 2 C py
105 -2.615020 4 C s 176 2.554070 10 H s
177 2.135705 10 H s 106 1.951933 4 C px
13 -1.780371 1 C pz 11 -1.677179 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044909D+00
MO Center= -3.9D-01, -7.1D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.071854 3 Cl s 10 -3.624267 1 C s
43 -3.545427 2 C s 39 3.117462 2 C s
105 -2.801616 4 C s 41 -2.184090 2 C py
46 -2.073561 2 C pz 14 1.957829 1 C s
110 -1.784215 4 C px 6 1.610406 1 C s
Vector 88 Occ=0.000000D+00 E= 1.057841D+00
MO Center= 2.4D-02, -6.0D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.950191 2 C s 64 -5.801928 3 Cl s
14 3.065348 1 C s 35 -2.302688 2 C s
43 -2.077981 2 C s 109 1.929643 4 C s
63 1.919760 3 Cl s 58 -1.713247 2 C dzz
177 -1.552515 10 H s 46 -1.336819 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.086105D+00
MO Center= -7.1D-01, -4.3D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.512791 4 C s 43 5.180071 2 C s
39 4.168984 2 C s 109 -1.875419 4 C s
107 -1.810883 4 C py 12 -1.783647 1 C py
101 1.582768 4 C s 14 -1.519530 1 C s
80 -1.458467 3 Cl s 146 1.250786 7 H s
Vector 90 Occ=0.000000D+00 E= 1.107544D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.799552 4 C s 41 -2.409659 2 C py
14 -2.140243 1 C s 12 1.944289 1 C py
40 1.852819 2 C px 64 -1.845940 3 Cl s
105 -1.638279 4 C s 10 1.432015 1 C s
39 1.412716 2 C s 146 -1.415685 7 H s
Vector 91 Occ=0.000000D+00 E= 1.159947D+00
MO Center= -9.7D-01, -3.6D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.887797 1 C pz 42 -3.687809 2 C pz
10 3.348772 1 C s 43 -2.609816 2 C s
41 -2.140188 2 C py 39 -1.988040 2 C s
166 1.729673 9 H s 14 1.670956 1 C s
12 1.636675 1 C py 6 -1.554408 1 C s
Vector 92 Occ=0.000000D+00 E= 1.186257D+00
MO Center= -9.6D-01, -3.4D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.606428 2 C s 39 7.037988 2 C s
14 -4.790156 1 C s 10 -4.416920 1 C s
64 -3.726201 3 Cl s 105 -3.077611 4 C s
109 -2.564325 4 C s 44 -2.487330 2 C px
27 2.156451 1 C dyy 6 2.067709 1 C s
Vector 93 Occ=0.000000D+00 E= 1.200848D+00
MO Center= -4.8D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.987274 2 C s 109 -4.457964 4 C s
41 4.039994 2 C py 105 -3.447326 4 C s
101 3.099012 4 C s 46 2.951568 2 C pz
64 -2.937361 3 Cl s 119 2.632955 4 C dxx
10 -2.484372 1 C s 80 -2.496151 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.218025D+00
MO Center= -1.9D-01, -8.2D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.950862 2 C s 39 -3.620943 2 C s
14 -3.524251 1 C s 10 2.741422 1 C s
42 -2.394688 2 C pz 64 2.093582 3 Cl s
35 1.733701 2 C s 101 1.585143 4 C s
109 -1.424241 4 C s 105 -1.415999 4 C s
Vector 95 Occ=0.000000D+00 E= 1.237164D+00
MO Center= -5.0D-01, -7.2D-01, -4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.085499 4 C s 43 -3.924071 2 C s
101 -3.797726 4 C s 10 -2.896167 1 C s
119 -2.726757 4 C dxx 46 -2.654495 2 C pz
124 -2.650739 4 C dzz 80 1.674781 3 Cl s
122 -1.675228 4 C dyy 12 -1.658337 1 C py
Vector 96 Occ=0.000000D+00 E= 1.269089D+00
MO Center= -3.4D-01, -8.4D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.618131 2 C s 105 -10.000417 4 C s
39 9.873152 2 C s 14 -4.428430 1 C s
107 -4.048282 4 C py 10 -3.743244 1 C s
64 -2.513061 3 Cl s 101 2.472237 4 C s
80 -2.374239 3 Cl s 42 2.263631 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.284730D+00
MO Center= -6.9D-01, -6.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.083765 1 C s 105 -3.951315 4 C s
11 3.760407 1 C px 109 3.686462 4 C s
6 -3.302174 1 C s 29 -3.090588 1 C dzz
40 2.771283 2 C px 27 -2.407861 1 C dyy
43 -2.108602 2 C s 157 -1.772714 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319619D+00
MO Center= -3.6D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.373947 2 C px 43 -4.374087 2 C s
10 3.316811 1 C s 109 3.148505 4 C s
11 2.468751 1 C px 24 2.042627 1 C dxx
107 -1.829599 4 C py 127 -1.799163 5 H s
110 -1.723570 4 C px 105 -1.653736 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340246D+00
MO Center= -9.1D-01, -4.9D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.915816 4 C s 41 3.664486 2 C py
109 -3.320165 4 C s 10 -2.699942 1 C s
64 -2.536717 3 Cl s 107 2.542525 4 C py
80 2.180614 3 Cl s 106 -1.980301 4 C px
44 1.809804 2 C px 39 -1.795224 2 C s
Vector 100 Occ=0.000000D+00 E= 1.345351D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.929639 2 C s 39 -7.038505 2 C s
109 -5.588695 4 C s 14 -3.977132 1 C s
35 3.111121 2 C s 58 3.003625 2 C dzz
105 1.997001 4 C s 53 1.823262 2 C dxx
40 1.695917 2 C px 80 -1.682370 3 Cl s
Vector 101 Occ=0.000000D+00 E= 1.387092D+00
MO Center= -7.9D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681655 1 C s 40 -2.770313 2 C px
39 -2.568998 2 C s 119 2.353858 4 C dxx
136 -2.203690 6 H s 10 -2.109618 1 C s
101 2.067836 4 C s 43 -1.814469 2 C s
122 1.616520 4 C dyy 11 1.566561 1 C px
Vector 102 Occ=0.000000D+00 E= 1.404078D+00
MO Center= -3.3D-01, -5.0D-01, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.472839 1 C s 39 3.294920 2 C s
6 -3.123873 1 C s 24 -2.713378 1 C dxx
40 -2.239256 2 C px 43 -2.208770 2 C s
27 -2.030460 1 C dyy 146 2.003752 7 H s
29 -1.768721 1 C dzz 57 -1.690071 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.433235D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.479212 2 C s 10 -3.111374 1 C s
146 -3.052562 7 H s 39 -2.554553 2 C s
101 2.477141 4 C s 27 2.442859 1 C dyy
80 -2.370058 3 Cl s 6 2.356109 1 C s
119 2.329507 4 C dxx 41 2.217222 2 C py
Vector 104 Occ=0.000000D+00 E= 1.456113D+00
MO Center= -1.2D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.273453 2 C s 39 -6.646895 2 C s
109 -3.495004 4 C s 40 3.218818 2 C px
56 2.922127 2 C dyy 14 -2.855290 1 C s
6 2.681690 1 C s 35 2.622887 2 C s
24 2.555716 1 C dxx 29 2.554662 1 C dzz
Vector 105 Occ=0.000000D+00 E= 1.477993D+00
MO Center= -4.3D-01, -1.6D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.269927 2 C s 109 -7.293618 4 C s
39 5.934966 2 C s 177 -3.857656 10 H s
14 -3.618827 1 C s 80 -3.118693 3 Cl s
10 -2.217889 1 C s 28 -1.812413 1 C dyz
26 1.448058 1 C dxz 111 -1.440028 4 C py
Vector 106 Occ=0.000000D+00 E= 1.494600D+00
MO Center= -2.9D-03, -1.2D+00, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.051053 2 C s 43 -7.196434 2 C s
109 5.642292 4 C s 10 -3.795993 1 C s
35 -3.104957 2 C s 105 -3.116419 4 C s
137 -2.501098 6 H s 53 -2.189565 2 C dxx
106 2.132951 4 C px 167 2.047966 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500080D+00
MO Center= -6.8D-01, -8.2D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.318759 4 C s 156 3.444043 8 H s
109 -3.243618 4 C s 166 -2.939978 9 H s
13 -2.846610 1 C pz 126 2.708091 5 H s
28 2.623742 1 C dyz 176 -2.526524 10 H s
122 -2.289854 4 C dyy 101 -1.966679 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514094D+00
MO Center= -7.1D-01, -3.8D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.222228 1 C s 6 -5.340387 1 C s
29 -4.868283 1 C dzz 14 -4.007392 1 C s
39 -3.454273 2 C s 166 3.437630 9 H s
27 -3.396513 1 C dyy 24 -3.352262 1 C dxx
156 2.780272 8 H s 12 2.243075 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536723D+00
MO Center= -8.0D-02, -1.2D+00, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.974806 2 C s 39 -7.965474 2 C s
10 6.929526 1 C s 35 3.574514 2 C s
6 -3.447310 1 C s 80 -3.243644 3 Cl s
105 3.140241 4 C s 58 3.077675 2 C dzz
14 -3.014249 1 C s 56 2.952792 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.585151D+00
MO Center= -3.3D-01, -6.3D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.123354 4 C s 109 -6.831979 4 C s
39 -6.319434 2 C s 43 6.160049 2 C s
10 4.076371 1 C s 14 2.817702 1 C s
124 -2.612245 4 C dzz 157 -2.489013 8 H s
26 -2.452703 1 C dxz 53 2.410820 2 C dxx
Vector 111 Occ=0.000000D+00 E= 1.598472D+00
MO Center= -5.7D-01, -5.8D-01, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.592329 2 C s 10 -7.255121 1 C s
43 -4.763201 2 C s 109 3.776335 4 C s
56 -3.252940 2 C dyy 35 -3.047891 2 C s
58 -2.953817 2 C dzz 53 -2.599233 2 C dxx
167 2.110898 9 H s 64 1.962216 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622279D+00
MO Center= -8.2D-01, -4.2D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.871681 2 C s 105 -7.048617 4 C s
10 5.947946 1 C s 39 3.014611 2 C s
176 -3.003308 10 H s 55 -2.716237 2 C dxz
80 -2.612932 3 Cl s 177 -2.509024 10 H s
26 -2.428714 1 C dxz 157 -2.429607 8 H s
Vector 113 Occ=0.000000D+00 E= 1.634602D+00
MO Center= -9.9D-01, -3.5D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.297065 2 C s 14 10.197725 1 C s
43 -9.063476 2 C s 35 -5.758819 2 C s
58 -4.717183 2 C dzz 176 4.399790 10 H s
105 -3.970752 4 C s 6 3.610136 1 C s
56 -3.601647 2 C dyy 53 -3.197900 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734097D+00
MO Center= -2.9D-01, -7.7D-01, -7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.812486 3 Cl s 136 -5.224941 6 H s
10 4.486058 1 C s 109 4.382031 4 C s
119 4.324588 4 C dxx 6 -3.554151 1 C s
27 -3.377696 1 C dyy 176 2.874127 10 H s
43 -2.854680 2 C s 101 2.845877 4 C s
Vector 115 Occ=0.000000D+00 E= 1.764247D+00
MO Center= -1.2D-01, -4.5D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.120109 3 Cl s 43 4.857402 2 C s
14 4.794691 1 C s 64 4.450067 3 Cl s
126 -4.341701 5 H s 6 3.374282 1 C s
54 3.337647 2 C dxy 101 3.197433 4 C s
123 -3.071914 4 C dyz 53 -2.697644 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.833455D+00
MO Center= 2.7D-01, 3.2D-01, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.319608 3 Cl s 39 -5.842202 2 C s
80 -5.036189 3 Cl s 90 -4.327773 3 Cl dxx
93 -4.316404 3 Cl dyy 95 -4.329297 3 Cl dzz
35 3.064399 2 C s 53 2.940271 2 C dxx
136 2.665453 6 H s 101 -2.593424 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357123D+00
MO Center= 3.6D-01, 8.4D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.064608 4 C s 14 -1.642788 1 C s
74 -1.623507 3 Cl px 71 1.456145 3 Cl px
75 1.234023 3 Cl py 43 -1.220380 2 C s
72 -1.115222 3 Cl py 77 0.952131 3 Cl px
78 -0.799332 3 Cl py 44 -0.723316 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372764D+00
MO Center= 4.5D-01, 9.4D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.545813 2 C s 39 -2.668827 2 C s
76 1.585994 3 Cl pz 73 -1.426438 3 Cl pz
80 -1.253244 3 Cl s 109 -1.215503 4 C s
74 -1.208312 3 Cl px 14 -1.122403 1 C s
10 1.075605 1 C s 71 1.070903 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458091D+00
MO Center= 4.1D-01, 8.1D-01, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.303992 2 C s 39 2.938481 2 C s
14 -2.224344 1 C s 10 -1.839214 1 C s
105 -1.821352 4 C s 109 -1.495365 4 C s
85 1.155103 3 Cl dxy 6 0.830832 1 C s
86 -0.783464 3 Cl dxz 176 -0.773263 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478488D+00
MO Center= 4.2D-01, 8.7D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.211615 2 C s 105 -1.954774 4 C s
109 -1.725607 4 C s 10 1.652244 1 C s
14 1.211687 1 C s 80 -1.111549 3 Cl s
46 0.905495 2 C pz 107 -0.900115 4 C py
40 0.817806 2 C px 86 -0.799456 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492721D+00
MO Center= 4.1D-01, 7.5D-01, 6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.057650 3 Cl s 75 1.557907 3 Cl py
109 -1.368435 4 C s 42 1.338003 2 C pz
76 1.269355 3 Cl pz 72 -1.173818 3 Cl py
39 1.141118 2 C s 45 -1.088360 2 C py
73 -0.935253 3 Cl pz 46 -0.869738 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542713D+00
MO Center= 6.5D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.869545 2 C s 40 -1.549560 2 C px
10 -1.516910 1 C s 86 1.096471 3 Cl dxz
101 1.097675 4 C s 156 1.099696 8 H s
43 1.037003 2 C s 126 -1.027078 5 H s
136 -1.025735 6 H s 146 0.924471 7 H s
Vector 123 Occ=0.000000D+00 E= 2.589306D+00
MO Center= 3.8D-01, 6.7D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.098901 2 C s 14 -2.814292 1 C s
39 -2.802998 2 C s 109 -1.818646 4 C s
41 1.211251 2 C py 46 -1.157269 2 C pz
177 -0.935193 10 H s 80 0.923328 3 Cl s
105 0.909697 4 C s 126 -0.876513 5 H s
Vector 124 Occ=0.000000D+00 E= 2.648853D+00
MO Center= -1.0D+00, -1.9D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.892799 2 C s 176 2.736279 10 H s
146 -2.653270 7 H s 39 -2.639786 2 C s
109 -2.317226 4 C s 156 2.194009 8 H s
13 -1.948329 1 C pz 42 1.690575 2 C pz
166 -1.459243 9 H s 14 -1.419579 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739180D+00
MO Center= 1.9D-01, 1.9D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.532920 3 Cl s 43 -3.821945 2 C s
39 -3.171959 2 C s 14 2.009467 1 C s
136 -1.835105 6 H s 94 1.414895 3 Cl dyz
90 -1.349572 3 Cl dxx 166 1.338633 9 H s
42 -1.306668 2 C pz 88 -1.163234 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754151D+00
MO Center= -2.4D-01, -4.8D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.447166 3 Cl s 109 4.276995 4 C s
166 -2.872386 9 H s 136 2.757527 6 H s
43 -2.620631 2 C s 39 -1.511961 2 C s
41 -1.489695 2 C py 45 1.460211 2 C py
63 -1.408472 3 Cl s 90 -1.204828 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.792464D+00
MO Center= 1.2D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.113350 5 H s 109 2.288491 4 C s
101 -1.605773 4 C s 128 -1.477587 5 H s
125 -1.315690 5 H s 43 -1.271332 2 C s
108 -1.261447 4 C pz 14 1.235051 1 C s
110 -1.092615 4 C px 119 -1.077970 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.859218D+00
MO Center= -2.8D-01, -4.5D-01, -2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.025413 7 H s 136 2.872823 6 H s
43 2.847109 2 C s 14 -2.579245 1 C s
12 1.791069 1 C py 106 -1.718710 4 C px
39 -1.586901 2 C s 10 1.374997 1 C s
110 1.149512 4 C px 148 1.062453 7 H s
Vector 129 Occ=0.000000D+00 E= 2.891433D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.979579 10 H s 10 -2.302048 1 C s
14 1.619888 1 C s 166 1.591628 9 H s
126 -1.303358 5 H s 104 1.191677 4 C pz
40 -1.148240 2 C px 136 0.996997 6 H s
57 0.913515 2 C dyz 184 0.883508 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939055D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.338572 10 H s 156 -2.314136 8 H s
136 -2.071870 6 H s 42 2.032679 2 C pz
35 -1.654991 2 C s 41 -1.591415 2 C py
106 1.586320 4 C px 178 -1.463763 10 H s
105 -1.350505 4 C s 46 -1.338064 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.990989D+00
MO Center= -4.1D-01, -9.1D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.262753 1 C s 43 -5.210269 2 C s
166 2.810157 9 H s 156 2.111586 8 H s
126 1.959205 5 H s 101 -1.943611 4 C s
109 1.933499 4 C s 136 1.879030 6 H s
6 -1.837220 1 C s 146 1.610354 7 H s
Vector 132 Occ=0.000000D+00 E= 3.047971D+00
MO Center= -5.1D-01, -6.8D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.786874 8 H s 10 2.685129 1 C s
126 1.893182 5 H s 166 -1.480517 9 H s
105 -1.323648 4 C s 106 0.998652 4 C px
43 0.969445 2 C s 164 0.924476 8 H pz
123 0.898901 4 C dyz 36 0.879805 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155287D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.534898 7 H s 136 1.686720 6 H s
10 -1.505190 1 C s 43 -1.390219 2 C s
12 -1.238494 1 C py 105 -1.110732 4 C s
109 1.077335 4 C s 25 0.778511 1 C dxy
120 0.766937 4 C dxy 8 -0.716478 1 C py
Vector 134 Occ=0.000000D+00 E= 3.211084D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.668087 2 C s 166 -2.293163 9 H s
156 1.390236 8 H s 28 1.325040 1 C dyz
13 -1.273260 1 C pz 176 1.193513 10 H s
26 1.101444 1 C dxz 80 -0.983794 3 Cl s
42 0.891412 2 C pz 17 0.874551 1 C pz
Vector 135 Occ=0.000000D+00 E= 3.250593D+00
MO Center= -9.8D-01, -4.0D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.408158 2 C s 109 -1.807316 4 C s
156 1.587464 8 H s 14 -1.410198 1 C s
39 -1.343641 2 C s 146 -1.147936 7 H s
26 0.969309 1 C dxz 126 0.965725 5 H s
58 0.880900 2 C dzz 176 -0.847607 10 H s
Vector 136 Occ=0.000000D+00 E= 3.332924D+00
MO Center= 1.8D-01, -1.3D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.065423 1 C s 43 -2.061500 2 C s
126 -1.637320 5 H s 146 -1.153626 7 H s
121 -1.138232 4 C dxz 115 1.036113 4 C dxz
166 -0.999841 9 H s 105 0.955572 4 C s
119 -0.829315 4 C dxx 176 -0.799586 10 H s
Vector 137 Occ=0.000000D+00 E= 3.351244D+00
MO Center= 3.3D-01, -1.5D+00, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.306582 1 C s 39 -1.935239 2 C s
120 -1.781009 4 C dxy 40 1.427350 2 C px
109 1.122833 4 C s 114 1.108784 4 C dxy
123 0.998975 4 C dyz 106 -0.977035 4 C px
127 -0.951055 5 H s 42 -0.876028 2 C pz
Vector 138 Occ=0.000000D+00 E= 3.385338D+00
MO Center= 7.8D-03, -3.8D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.916044 2 C s 109 -2.307122 4 C s
35 1.860531 2 C s 41 -1.768199 2 C py
53 1.668699 2 C dxx 64 1.616444 3 Cl s
40 -1.529345 2 C px 101 -1.522414 4 C s
10 -1.486350 1 C s 126 1.466833 5 H s
Vector 139 Occ=0.000000D+00 E= 3.423381D+00
MO Center= -7.3D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.941165 1 C s 39 -3.540277 2 C s
11 2.543448 1 C px 6 -2.424377 1 C s
43 -2.005151 2 C s 40 1.994396 2 C px
146 1.931229 7 H s 109 1.868636 4 C s
29 -1.832579 1 C dzz 27 -1.795023 1 C dyy
Vector 140 Occ=0.000000D+00 E= 3.445956D+00
MO Center= 1.1D-01, -1.2D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.145682 4 C s 10 -2.098050 1 C s
39 -1.578209 2 C s 109 -1.412702 4 C s
42 -1.297724 2 C pz 137 1.286773 6 H s
126 -1.090002 5 H s 110 -0.978435 4 C px
136 -0.937427 6 H s 138 0.869048 6 H s
Vector 141 Occ=0.000000D+00 E= 3.490714D+00
MO Center= -1.2D-01, -9.1D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.310035 4 C s 6 1.233991 1 C s
27 1.082290 1 C dyy 53 -1.063824 2 C dxx
146 -1.057682 7 H s 43 -0.994104 2 C s
156 -0.927017 8 H s 105 0.885839 4 C s
24 0.844340 1 C dxx 35 -0.820781 2 C s
Vector 142 Occ=0.000000D+00 E= 3.516058D+00
MO Center= -5.8D-01, -6.3D-01, -3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.375862 2 C pz 43 -2.345768 2 C s
109 2.007412 4 C s 176 1.848371 10 H s
101 -1.597710 4 C s 41 -1.560925 2 C py
136 1.494340 6 H s 40 1.440773 2 C px
11 1.348423 1 C px 10 1.289671 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530545D+00
MO Center= -5.1D-01, -5.0D-01, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.174818 2 C s 10 -3.272790 1 C s
40 -2.784852 2 C px 43 -2.298889 2 C s
11 -2.154356 1 C px 14 1.578164 1 C s
105 -1.408184 4 C s 24 -1.260696 1 C dxx
26 -1.226845 1 C dxz 36 -1.125727 2 C px
Vector 144 Occ=0.000000D+00 E= 3.541062D+00
MO Center= -7.3D-01, -4.8D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.758710 2 C py 43 1.503159 2 C s
136 -1.447611 6 H s 57 1.433922 2 C dyz
25 -1.422719 1 C dxy 12 -1.313884 1 C py
101 1.264359 4 C s 28 1.085345 1 C dyz
10 0.972498 1 C s 13 -0.944291 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.569252D+00
MO Center= -8.2D-01, -5.5D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.003603 8 H s 57 1.778123 2 C dyz
9 -1.731775 1 C pz 105 -1.734139 4 C s
10 1.304289 1 C s 109 1.242938 4 C s
176 1.231829 10 H s 126 -1.041304 5 H s
40 1.016222 2 C px 41 -0.986029 2 C py
Vector 146 Occ=0.000000D+00 E= 3.596886D+00
MO Center= -1.8D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.248255 2 C s 109 2.986972 4 C s
43 -2.741463 2 C s 105 -2.013057 4 C s
176 1.744827 10 H s 41 -1.646739 2 C py
42 1.565825 2 C pz 58 -1.529208 2 C dzz
54 1.399692 2 C dxy 106 1.337597 4 C px
Vector 147 Occ=0.000000D+00 E= 3.649298D+00
MO Center= -2.1D-01, -5.0D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.906852 2 C s 105 -2.787736 4 C s
55 2.748894 2 C dxz 176 2.618765 10 H s
156 2.228793 8 H s 109 2.039766 4 C s
54 -1.763894 2 C dxy 6 -1.702203 1 C s
107 -1.622545 4 C py 166 1.516371 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669231D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.686623 2 C s 105 -3.246193 4 C s
39 2.795515 2 C s 6 2.556983 1 C s
176 -2.496773 10 H s 14 -2.453397 1 C s
107 -2.385740 4 C py 40 2.283448 2 C px
166 -1.918494 9 H s 35 1.898948 2 C s
Vector 149 Occ=0.000000D+00 E= 3.692191D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.081520 8 H s 9 2.897223 1 C pz
166 2.707826 9 H s 13 2.308378 1 C pz
28 -2.230702 1 C dyz 176 2.092359 10 H s
39 2.039407 2 C s 57 1.908611 2 C dyz
43 1.822307 2 C s 105 -1.794838 4 C s
Vector 150 Occ=0.000000D+00 E= 3.713007D+00
MO Center= -8.3D-01, -4.8D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.152164 7 H s 8 -2.728500 1 C py
126 -2.554256 5 H s 166 -2.434375 9 H s
43 2.408527 2 C s 12 -1.989372 1 C py
55 1.649823 2 C dxz 25 1.532095 1 C dxy
28 1.492853 1 C dyz 109 -1.424725 4 C s
Vector 151 Occ=0.000000D+00 E= 3.735424D+00
MO Center= -2.3D-01, -7.0D-01, -4.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.170073 2 C s 14 -3.535712 1 C s
109 -3.143501 4 C s 101 3.031111 4 C s
136 -2.897303 6 H s 119 2.616878 4 C dxx
126 -2.282651 5 H s 176 -2.031334 10 H s
58 1.813834 2 C dzz 54 1.639571 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.810641D+00
MO Center= -1.4D+00, -5.5D-01, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.326464 7 H s 120 -1.239266 4 C dxy
54 -1.187059 2 C dxy 136 -1.125878 6 H s
102 1.051195 4 C px 126 0.927224 5 H s
119 0.840312 4 C dxx 123 0.808937 4 C dyz
8 -0.718051 1 C py 27 -0.681003 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.848378D+00
MO Center= -4.7D-01, -1.1D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.683825 6 H s 102 2.457785 4 C px
120 -2.121033 4 C dxy 146 1.909961 7 H s
123 1.784567 4 C dyz 126 1.682995 5 H s
119 1.654017 4 C dxx 109 -1.521248 4 C s
39 -1.415681 2 C s 54 -1.252436 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.947598D+00
MO Center= -5.5D-01, -1.1D+00, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.563155 2 C s 136 0.948826 6 H s
39 0.889232 2 C s 25 -0.852477 1 C dxy
176 -0.839825 10 H s 102 -0.758880 4 C px
119 -0.718649 4 C dxx 14 -0.657148 1 C s
8 0.648621 1 C py 105 -0.549090 4 C s
Vector 155 Occ=0.000000D+00 E= 3.978775D+00
MO Center= -7.3D-01, -6.4D-01, -6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.780624 1 C s 109 -1.574641 4 C s
11 -1.480380 1 C px 136 -1.183526 6 H s
157 -1.142240 8 H s 105 1.132270 4 C s
57 1.125138 2 C dyz 40 -1.103477 2 C px
46 1.081791 2 C pz 110 1.057112 4 C px
Vector 156 Occ=0.000000D+00 E= 4.005573D+00
MO Center= 7.0D-01, -1.8D+00, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.976751 2 C s 39 1.577089 2 C s
109 -1.037312 4 C s 10 -0.967295 1 C s
80 -0.966694 3 Cl s 64 -0.885584 3 Cl s
141 0.833681 6 H pz 144 -0.732543 6 H pz
108 0.628958 4 C pz 127 -0.606034 5 H s
Vector 157 Occ=0.000000D+00 E= 4.021361D+00
MO Center= 3.1D-01, -1.6D+00, -1.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.855128 2 C s 14 -1.226776 1 C s
39 -0.985712 2 C s 80 -0.971435 3 Cl s
121 -0.883048 4 C dxz 44 -0.719283 2 C px
109 -0.631890 4 C s 120 -0.592330 4 C dxy
136 -0.588598 6 H s 131 0.571916 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.044032D+00
MO Center= -6.9D-01, -5.7D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.202266 2 C pz 136 1.105932 6 H s
176 1.068153 10 H s 105 -0.867292 4 C s
177 0.835314 10 H s 46 0.796448 2 C pz
119 -0.799190 4 C dxx 39 0.754709 2 C s
64 -0.739855 3 Cl s 35 -0.712859 2 C s
Vector 159 Occ=0.000000D+00 E= 4.060065D+00
MO Center= -1.0D+00, -5.8D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.367732 1 C s 43 -2.175057 2 C s
11 -1.174006 1 C px 39 -1.104924 2 C s
44 1.023157 2 C px 105 1.018097 4 C s
147 -0.866719 7 H s 126 -0.857075 5 H s
64 0.850676 3 Cl s 106 -0.807599 4 C px
Vector 160 Occ=0.000000D+00 E= 4.098100D+00
MO Center= -3.1D-01, -8.0D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.004073 2 C s 39 -1.525501 2 C s
41 1.476763 2 C py 105 1.184915 4 C s
40 1.097112 2 C px 14 -1.047926 1 C s
136 -0.953024 6 H s 166 0.825592 9 H s
64 -0.815332 3 Cl s 119 0.774229 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.118031D+00
MO Center= -6.7D-01, -7.6D-01, -6.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.838970 2 C s 105 -1.263408 4 C s
14 1.014127 1 C s 13 0.979711 1 C pz
107 -0.915370 4 C py 43 -0.909512 2 C s
101 0.790976 4 C s 151 0.680963 7 H pz
154 -0.672345 7 H pz 157 -0.657270 8 H s
Vector 162 Occ=0.000000D+00 E= 4.136720D+00
MO Center= -1.7D-01, -9.5D-02, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.158892 4 C s 41 1.429514 2 C py
42 -1.074576 2 C pz 10 -1.016915 1 C s
39 -0.989474 2 C s 182 0.977614 10 H px
179 -0.928011 10 H px 40 -0.919238 2 C px
107 0.907815 4 C py 36 0.756911 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148658D+00
MO Center= -1.4D+00, -3.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.055481 1 C py 28 0.820309 1 C dyz
41 -0.809720 2 C py 43 0.810509 2 C s
163 -0.810801 8 H py 160 0.800233 8 H py
10 0.784908 1 C s 13 0.773542 1 C pz
39 -0.770135 2 C s 40 0.731770 2 C px
Vector 164 Occ=0.000000D+00 E= 4.195374D+00
MO Center= -5.2D-01, -1.3D+00, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.961490 2 C s 105 -2.313427 4 C s
107 -1.477060 4 C py 10 -1.350459 1 C s
106 1.110435 4 C px 12 1.032378 1 C py
35 -0.935362 2 C s 41 -0.932627 2 C py
40 -0.798057 2 C px 43 0.759229 2 C s
Vector 165 Occ=0.000000D+00 E= 4.288331D+00
MO Center= -8.8D-01, -7.8D-01, -5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.558147 2 C s 10 -2.324731 1 C s
105 -2.305925 4 C s 11 -1.470575 1 C px
126 1.293216 5 H s 121 1.146802 4 C dxz
103 0.971689 4 C py 40 0.888923 2 C px
14 -0.760495 1 C s 55 -0.747541 2 C dxz
Vector 166 Occ=0.000000D+00 E= 4.307731D+00
MO Center= -8.1D-01, -6.2D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618931 2 C s 39 2.762314 2 C s
136 2.194657 6 H s 109 -2.058012 4 C s
64 -1.896754 3 Cl s 105 -1.809172 4 C s
14 1.732387 1 C s 119 -1.482517 4 C dxx
146 -1.232517 7 H s 126 1.186510 5 H s
Vector 167 Occ=0.000000D+00 E= 4.568649D+00
MO Center= -2.6D-01, -6.8D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.222699 2 C s 64 3.634455 3 Cl s
80 -3.488655 3 Cl s 14 2.471262 1 C s
63 2.145770 3 Cl s 93 -1.454730 3 Cl dyy
95 -1.422651 3 Cl dzz 90 -1.380786 3 Cl dxx
62 -1.183959 3 Cl s 177 -1.081551 10 H s
Vector 168 Occ=0.000000D+00 E= 4.609290D+00
MO Center= 4.1D-01, 7.2D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.732881 3 Cl s 63 6.577583 3 Cl s
90 -4.162403 3 Cl dxx 93 -4.096857 3 Cl dyy
95 -4.083081 3 Cl dzz 43 -3.852507 2 C s
109 3.673738 4 C s 62 -3.549538 3 Cl s
84 -3.081910 3 Cl dxx 87 -3.092238 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838709D+00
MO Center= -2.2D-01, -8.1D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703437 2 C s 36 -1.545240 2 C px
7 -1.359317 1 C px 80 -1.252805 3 Cl s
40 -1.075832 2 C px 64 0.992844 3 Cl s
39 -0.953635 2 C s 24 -0.925081 1 C dxx
6 -0.904159 1 C s 14 -0.905464 1 C s
Vector 170 Occ=0.000000D+00 E= 4.969627D+00
MO Center= 2.0D-02, -9.3D-01, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.775780 2 C s 14 -1.844462 1 C s
103 -1.222367 4 C py 109 -1.156864 4 C s
37 -1.117936 2 C py 56 0.954740 2 C dyy
101 -0.941948 4 C s 38 0.935318 2 C pz
10 0.862161 1 C s 177 -0.846093 10 H s
Vector 171 Occ=0.000000D+00 E= 4.999330D+00
MO Center= 2.3D-01, -1.2D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.154258 4 C px 102 1.075873 4 C px
137 1.067333 6 H s 46 -0.960574 2 C pz
139 0.874634 6 H px 138 0.767043 6 H s
156 -0.702911 8 H s 127 -0.694461 5 H s
178 -0.684091 10 H s 9 0.679226 1 C pz
Vector 172 Occ=0.000000D+00 E= 5.035733D+00
MO Center= -1.4D+00, -6.7D-01, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.283089 9 H s 109 -1.179191 4 C s
22 -1.126008 1 C dyz 9 1.108655 1 C pz
126 -1.088678 5 H s 8 1.002001 1 C py
64 -1.000298 3 Cl s 55 0.851262 2 C dxz
176 0.854887 10 H s 57 0.689420 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050157D+00
MO Center= -1.3D+00, -2.7D-01, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612406 2 C s 109 -2.222965 4 C s
8 1.201419 1 C py 146 -1.197592 7 H s
54 1.037621 2 C dxy 9 -0.928003 1 C pz
14 -0.857725 1 C s 39 -0.838036 2 C s
150 0.791589 7 H py 156 0.760666 8 H s
Vector 174 Occ=0.000000D+00 E= 8.710909D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.044121 2 C s 101 5.371724 4 C s
43 -4.218268 2 C s 35 3.903511 2 C s
105 3.446269 4 C s 116 -2.358329 4 C dyy
113 -2.346583 4 C dxx 118 -2.341319 4 C dzz
50 -2.268401 2 C dyy 47 -2.242058 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794886D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127767 1 C s 6 5.901586 1 C s
39 3.523730 2 C s 105 -3.142090 4 C s
18 -2.825334 1 C dxx 21 -2.820794 1 C dyy
23 -2.828691 1 C dzz 27 -2.279719 1 C dyy
24 -2.222727 1 C dxx 35 2.203252 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840702D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586849 2 C s 105 -5.080666 4 C s
10 -4.738415 1 C s 101 -3.828421 4 C s
35 3.557849 2 C s 6 -2.866897 1 C s
52 -2.015166 2 C dzz 50 -1.984380 2 C dyy
58 -1.984046 2 C dzz 47 -1.955966 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441560D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.019005 3 Cl s 63 4.806997 3 Cl s
61 -3.153933 3 Cl s 84 -2.579922 3 Cl dxx
87 -2.582687 3 Cl dyy 89 -2.582317 3 Cl dzz
90 -2.007946 3 Cl dxx 93 -1.994099 3 Cl dyy
95 -1.994323 3 Cl dzz 80 -1.471120 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613607D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.525830 3 Cl pz 67 -2.504209 3 Cl pz
69 2.353406 3 Cl py 66 2.333022 3 Cl py
73 1.800181 3 Cl pz 43 -1.785567 2 C s
72 -1.674363 3 Cl py 109 1.175333 4 C s
76 -0.985918 3 Cl pz 75 0.913885 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615951D+01
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246224 3 Cl px 65 3.218901 3 Cl px
71 -2.314600 3 Cl px 74 1.268283 3 Cl px
70 -0.938612 3 Cl pz 67 -0.930814 3 Cl pz
69 -0.741217 3 Cl py 66 -0.735034 3 Cl py
73 0.670947 3 Cl pz 77 -0.592032 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723004D+01
MO Center= 4.8D-01, 9.4D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496863 3 Cl py 69 2.493306 3 Cl py
67 2.234725 3 Cl pz 70 2.231268 3 Cl pz
39 2.016788 2 C s 72 -1.936968 3 Cl py
73 -1.736757 3 Cl pz 75 1.399161 3 Cl py
43 -1.383555 2 C s 76 1.263177 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463138D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.872784 4 C s 39 5.624074 2 C s
101 5.603172 4 C s 97 -3.948366 4 C s
43 -3.637236 2 C s 116 -2.399323 4 C dyy
118 -2.389712 4 C dzz 14 2.362036 1 C s
113 -2.364842 4 C dxx 96 2.242954 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496904D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.342185 1 C s 6 5.394034 1 C s
2 -4.069203 1 C s 39 4.007625 2 C s
105 -3.285889 4 C s 18 -2.487197 1 C dxx
24 -2.493991 1 C dxx 21 -2.456159 1 C dyy
23 -2.467396 1 C dzz 27 -2.413356 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535858D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.085821 2 C s 10 -5.630230 1 C s
105 -4.792838 4 C s 35 3.911723 2 C s
31 -3.775585 2 C s 43 -3.531951 2 C s
58 -2.912468 2 C dzz 53 -2.775007 2 C dxx
56 -2.781912 2 C dyy 109 2.675977 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214180D+02
MO Center= 4.9D-01, 9.7D-01, 7.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764379 3 Cl s
59 -1.555374 3 Cl s 64 1.152479 3 Cl s
63 1.091804 3 Cl s 62 0.778584 3 Cl s
84 -0.619326 3 Cl dxx 87 -0.619861 3 Cl dyy
89 -0.619787 3 Cl dzz 90 -0.455737 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.985 0.964 0.993 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.993 0.989 0.974 0.983 0.752 0.706 0.983 0.886
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.865 0.886 0.889 0.669 0.597 0.586 0.876 0.628 0.950 0.714
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.677 0.941 0.916 0.868 0.993 0.973 0.988 0.990 0.967 0.922
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.940 0.992 0.967 0.969 0.994 0.993 0.983 0.993 0.993 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.986 0.949 0.941 0.926 0.985 0.839 0.833 0.839 0.817 0.726
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.747 0.987 0.976 0.793 0.792 0.971 0.984 0.997 0.997 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 0.990 0.994 0.985 0.971 0.957 0.994 0.977 0.968 0.990 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 0.993 0.996 0.994 0.986 0.990 0.991 0.996 0.992 0.938 0.937
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 0.998 0.997 0.994 0.998 0.904 0.913 0.943 0.940 0.940
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.929 0.965 0.981 0.995 0.995 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.992 0.989 0.978 0.812 0.806 0.970
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.960 0.961 0.962 0.883 0.904 0.930
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.842 0.923 0.966 0.940 0.944 0.934 0.852 0.878 0.981 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.961 0.994 0.991 0.985 0.721 0.989 0.739 0.965 0.991 0.948
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.923 0.982 0.974 0.972 0.793 0.793 0.967 0.977 0.976 0.742
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.743 0.939 0.954 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.01970866 y = 0.06869191 z = 0.22004557
moments of inertia (a.u.)
------------------
377.383282850575 -38.421263533524 -87.341893723745
-38.421263533524 306.590843078034 -112.085068024314
-87.341893723745 -112.085068024314 465.622284183435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.299805 0.981195 1.956733 -3.237733
1 0 1 0 -0.623890 2.345374 -0.165745 -2.803519
1 0 0 1 -0.552964 -2.692292 -2.904639 5.043966
2 2 0 0 -23.802956 -74.240371 -72.483610 122.921025
2 1 1 0 -0.593171 -7.396706 -9.680863 16.484398
2 1 0 1 -0.435871 -23.775488 -23.555115 46.894732
2 0 2 0 -24.785063 -92.784066 -82.471411 150.470414
2 0 1 1 -0.941476 -29.110632 -26.897914 55.067070
2 0 0 2 -24.601176 -45.498875 -43.385441 64.283140
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.943571 -0.577050 -1.035103 0.000097 -0.000415 0.000037
2 C -0.084324 -0.565320 -0.960433 -0.000271 -0.000367 -0.000212
3 Cl 0.926309 1.833163 1.417728 0.000169 0.000120 0.000311
4 C 1.055706 -2.986633 -0.259241 -0.000175 0.000204 0.000216
5 H 0.072607 -4.230275 1.025392 0.000116 -0.000078 -0.000176
6 H 3.011170 -3.365810 -0.689935 0.000004 0.000038 -0.000121
7 H -3.674680 1.283557 -1.516215 -0.000084 -0.000010 -0.000099
8 H -3.699988 -1.125047 0.800007 -0.000037 0.000416 0.000131
9 H -3.582066 -1.933417 -2.451188 0.000034 0.000011 -0.000072
10 H 0.721102 0.177715 -2.696811 0.000148 0.000082 -0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.82 |
----------------------------------------
| WALL | 0.06 | 35.82 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -578.04845000 -4.6D-06 0.00034 0.00009 0.00177 0.00479 4957.3
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 1.51358 -0.00001
2 Stretch 1 7 1.08808 0.00004
3 Stretch 1 8 1.08966 0.00002
4 Stretch 1 9 1.09127 0.00003
5 Stretch 2 3 1.86566 0.00034
6 Stretch 2 4 1.46402 -0.00019
7 Stretch 2 10 1.08653 0.00010
8 Stretch 4 5 1.07976 -0.00012
9 Stretch 4 6 1.07842 0.00002
10 Bend 1 2 3 107.87591 0.00003
11 Bend 1 2 4 114.51629 0.00009
12 Bend 1 2 10 111.81061 0.00002
13 Bend 2 1 7 110.96769 0.00003
14 Bend 2 1 8 110.18433 0.00003
15 Bend 2 1 9 109.27683 -0.00003
16 Bend 2 4 5 119.63397 0.00014
17 Bend 2 4 6 120.30956 -0.00011
18 Bend 3 2 4 107.83736 -0.00007
19 Bend 3 2 10 102.22818 0.00001
20 Bend 4 2 10 111.67928 -0.00009
21 Bend 5 4 6 118.81384 -0.00002
22 Bend 7 1 8 108.58590 -0.00008
23 Bend 7 1 9 108.92956 -0.00003
24 Bend 8 1 9 108.85633 0.00008
25 Torsion 1 2 4 5 -31.69667 0.00003
26 Torsion 1 2 4 6 161.18588 -0.00003
27 Torsion 3 2 1 7 58.39863 0.00006
28 Torsion 3 2 1 8 -61.90211 0.00012
29 Torsion 3 2 1 9 178.53578 0.00003
30 Torsion 3 2 4 5 88.38046 0.00008
31 Torsion 3 2 4 6 -78.73698 0.00001
32 Torsion 4 2 1 7 178.45431 0.00006
33 Torsion 4 2 1 8 58.15357 0.00012
34 Torsion 4 2 1 9 -61.40854 0.00002
35 Torsion 5 4 2 10 -160.06687 0.00000
36 Torsion 6 4 2 10 32.81568 -0.00006
37 Torsion 7 1 2 10 -53.24172 0.00002
38 Torsion 8 1 2 10 -173.54246 0.00008
39 Torsion 9 1 2 10 66.89543 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 4955.0
Time prior to 1st pass: 4955.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0483892979 -7.34D+02 7.95D-05 9.48D-05 4977.4
7.30D-05 9.09D-05
d= 0,ls=0.0,diis 2 -578.0484593184 -7.00D-05 1.58D-05 2.86D-06 4999.8
1.37D-05 2.93D-06
d= 0,ls=0.0,diis 3 -578.0484628708 -3.55D-06 7.36D-06 3.25D-07 5022.1
6.32D-06 3.54D-07
d= 0,ls=0.0,diis 4 -578.0484631337 -2.63D-07 2.63D-06 2.71D-07 5044.5
2.33D-06 2.86D-07
Total DFT energy = -578.048463133665
One electron energy = -1102.645902447211
Coulomb energy = 415.172415327460
Exchange-Corr. energy = -46.664519787212
Nuclear repulsion energy = 156.089543773297
Numeric. integr. density = 40.999990420774
Total iterative time = 89.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061565D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453158 2 C s
39 0.072659 2 C s 43 -0.026820 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056959D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048946 4 C s 101 0.031530 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054758D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453583 1 C s
10 0.052747 1 C s 6 0.030899 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794885D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498408 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521117D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.939649 3 Cl py 67 0.765271 3 Cl pz
65 0.254993 3 Cl px 69 0.254746 3 Cl py
70 0.207471 3 Cl pz 68 0.069136 3 Cl px
72 0.034693 3 Cl py 73 0.028529 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513618D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.740399 3 Cl px 66 -0.740630 3 Cl py
67 0.662198 3 Cl pz 68 0.200620 3 Cl px
69 -0.200680 3 Cl py 70 0.179430 3 Cl pz
71 0.026756 3 Cl px 72 -0.026520 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513236D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960145 3 Cl px 67 -0.714286 3 Cl pz
66 0.321193 3 Cl py 68 0.260157 3 Cl px
70 -0.193536 3 Cl pz 69 0.087031 3 Cl py
71 0.034603 3 Cl px 73 -0.025769 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.649963D-01
MO Center= 8.1D-02, 6.3D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422845 3 Cl s 35 0.312359 2 C s
62 -0.247109 3 Cl s 101 0.169607 4 C s
6 0.149829 1 C s 64 0.136562 3 Cl s
61 -0.128553 3 Cl s 31 -0.109236 2 C s
105 0.091386 4 C s 80 0.088540 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581945D-01
MO Center= -6.5D-04, 6.8D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501206 3 Cl s 62 -0.292159 3 Cl s
6 -0.215095 1 C s 101 -0.205264 4 C s
64 0.195500 3 Cl s 35 -0.165267 2 C s
61 -0.152290 3 Cl s 105 -0.100312 4 C s
109 -0.098557 4 C s 43 0.091087 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966915D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341026 4 C s 6 0.334296 1 C s
105 -0.166868 4 C s 10 0.129487 1 C s
2 -0.118568 1 C s 97 0.118697 4 C s
36 -0.098494 2 C px 1 -0.077429 1 C s
96 0.076677 4 C s 146 0.069634 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741199D-01
MO Center= -8.1D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336420 2 C s 101 -0.207500 4 C s
6 -0.159018 1 C s 63 -0.156941 3 Cl s
176 0.116639 10 H s 105 -0.112219 4 C s
175 0.111427 10 H s 31 -0.102436 2 C s
64 -0.097193 3 Cl s 103 0.096541 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646546D-01
MO Center= 1.2D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194789 2 C s 102 0.185381 4 C px
136 0.156262 6 H s 38 -0.148204 2 C pz
98 0.128725 4 C px 135 0.115503 6 H s
42 -0.108627 2 C pz 9 -0.099844 1 C pz
34 -0.097123 2 C pz 176 0.096160 10 H s
Vector 14 Occ=1.000000D+00 E=-5.234447D-01
MO Center= -6.6D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178226 1 C py 37 0.154274 2 C py
166 -0.153844 9 H s 64 -0.149880 3 Cl s
76 -0.137142 3 Cl pz 75 -0.125122 3 Cl py
4 0.121828 1 C py 74 -0.116764 3 Cl px
165 -0.115527 9 H s 9 0.112535 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.112747D-01
MO Center= -2.5D-01, -9.3D-01, -9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187790 4 C py 126 -0.165474 5 H s
36 0.142711 2 C px 156 0.135679 8 H s
99 0.127223 4 C py 7 -0.122972 1 C px
125 -0.122747 5 H s 75 -0.120767 3 Cl py
9 0.110477 1 C pz 38 0.108870 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.565763D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182195 2 C px 7 0.169787 1 C px
75 0.155421 3 Cl py 40 -0.142181 2 C px
102 0.125699 4 C px 104 -0.122757 4 C pz
9 0.120753 1 C pz 76 0.121072 3 Cl pz
136 0.118146 6 H s 32 -0.117126 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471544D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169253 1 C py 156 -0.164565 8 H s
43 -0.160333 2 C s 76 0.150839 3 Cl pz
146 0.143276 7 H s 12 0.139337 1 C py
9 -0.136662 1 C pz 37 -0.135260 2 C py
103 0.122278 4 C py 155 -0.122261 8 H s
Vector 18 Occ=1.000000D+00 E=-4.366282D-01
MO Center= -5.6D-01, -2.4D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.215075 3 Cl py 166 -0.148022 9 H s
66 -0.137941 3 Cl py 8 0.136270 1 C py
102 -0.134365 4 C px 9 0.132347 1 C pz
38 -0.117278 2 C pz 76 0.116716 3 Cl pz
42 -0.110711 2 C pz 78 0.111163 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654019D-01
MO Center= 3.9D-01, 6.9D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.316147 3 Cl px 76 0.309231 3 Cl pz
75 -0.279572 3 Cl py 77 0.214034 3 Cl px
78 -0.203360 3 Cl py 79 0.202343 3 Cl pz
65 -0.194496 3 Cl px 67 -0.190846 3 Cl pz
66 0.171855 3 Cl py 43 -0.148457 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583218D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.416931 3 Cl px 76 -0.298850 3 Cl pz
77 0.287778 3 Cl px 65 -0.256283 3 Cl px
79 -0.210490 3 Cl pz 71 0.195428 3 Cl px
67 0.183049 3 Cl pz 75 0.142488 3 Cl py
73 -0.139412 3 Cl pz 176 -0.133738 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862650D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.333768 4 C pz 104 0.303947 4 C pz
75 0.274465 3 Cl py 43 0.247208 2 C s
107 0.205112 4 C py 80 -0.198585 3 Cl s
100 0.198609 4 C pz 78 0.194324 3 Cl py
103 0.185953 4 C py 66 -0.162759 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.185445D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.054535 1 C s 109 3.038332 4 C s
43 -1.886985 2 C s 178 -1.612625 10 H s
168 -1.544222 9 H s 128 -1.189752 5 H s
138 -1.104900 6 H s 44 1.004553 2 C px
148 -0.861079 7 H s 46 -0.836797 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.334747D-02
MO Center= -4.6D-01, -1.1D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189891 2 C s 14 -4.323576 1 C s
178 -3.255845 10 H s 128 2.189011 5 H s
158 1.465827 8 H s 109 -1.359670 4 C s
138 -1.079204 6 H s 110 0.822024 4 C px
80 -0.750562 3 Cl s 45 0.742090 2 C py
Vector 24 Occ=0.000000D+00 E= 1.559814D-02
MO Center= 1.6D-01, -1.3D+00, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.203842 1 C s 109 -2.973338 4 C s
138 2.978563 6 H s 148 -1.935698 7 H s
128 1.478096 5 H s 110 -1.025574 4 C px
178 -0.879294 10 H s 168 -0.826481 9 H s
43 -0.768057 2 C s 158 -0.758083 8 H s
Vector 25 Occ=0.000000D+00 E= 3.108598D-02
MO Center= -2.1D+00, -8.5D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.599556 9 H s 148 -2.359627 7 H s
158 -2.347738 8 H s 43 2.002419 2 C s
14 -1.277691 1 C s 16 1.202297 1 C py
17 1.168730 1 C pz 80 -0.767492 3 Cl s
15 -0.482776 1 C px 44 -0.484636 2 C px
Vector 26 Occ=0.000000D+00 E= 3.895418D-02
MO Center= -4.5D-02, -8.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.500268 2 C s 138 4.653280 6 H s
14 -4.607872 1 C s 128 -3.932487 5 H s
178 -3.813021 10 H s 109 -3.348701 4 C s
110 -2.170629 4 C px 148 2.079899 7 H s
80 -1.618897 3 Cl s 112 1.582201 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.801501D-02
MO Center= -4.3D-01, 5.8D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.685376 2 C s 128 3.943913 5 H s
80 -3.818279 3 Cl s 138 -3.545518 6 H s
158 -3.327956 8 H s 46 2.962081 2 C pz
109 -2.783527 4 C s 148 2.775179 7 H s
110 2.643105 4 C px 14 1.861656 1 C s
Vector 28 Occ=0.000000D+00 E= 4.895459D-02
MO Center= -2.7D-01, 3.4D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.128605 2 C s 109 -7.119719 4 C s
148 3.430973 7 H s 158 -3.342744 8 H s
14 -3.051692 1 C s 80 2.923905 3 Cl s
45 -2.402137 2 C py 128 2.242366 5 H s
110 1.852654 4 C px 44 -1.366240 2 C px
Vector 29 Occ=0.000000D+00 E= 7.379238D-02
MO Center= 2.9D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.880464 2 C s 109 -10.113763 4 C s
14 -8.379565 1 C s 168 -3.891623 9 H s
178 3.873191 10 H s 46 3.398230 2 C pz
15 -3.222182 1 C px 45 -3.046922 2 C py
111 -2.698809 4 C py 44 -2.447125 2 C px
Vector 30 Occ=0.000000D+00 E= 8.715397D-02
MO Center= -5.5D-01, -3.5D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.465130 4 C s 45 4.706005 2 C py
43 -4.530214 2 C s 111 2.719413 4 C py
158 -2.690287 8 H s 80 -2.579443 3 Cl s
16 -2.320129 1 C py 14 1.536662 1 C s
128 1.385169 5 H s 148 1.122554 7 H s
Vector 31 Occ=0.000000D+00 E= 8.989730D-02
MO Center= -5.9D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.495290 2 C s 14 -11.766495 1 C s
109 -6.388062 4 C s 44 -5.033434 2 C px
15 -4.621152 1 C px 178 2.369266 10 H s
80 -2.098833 3 Cl s 110 1.996212 4 C px
148 -1.916099 7 H s 46 1.780398 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.055012D-01
MO Center= -1.9D-01, 1.8D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.222044 2 C s 109 -11.472743 4 C s
14 -5.702104 1 C s 45 -4.828085 2 C py
111 -3.814660 4 C py 168 3.199030 9 H s
17 2.593611 1 C pz 15 -2.514369 1 C px
138 -2.451892 6 H s 158 -2.373160 8 H s
Vector 33 Occ=0.000000D+00 E= 1.106791D-01
MO Center= 2.0D-01, -3.3D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.304354 2 C s 14 -3.992801 1 C s
128 -3.452894 5 H s 158 2.548234 8 H s
111 -2.473136 4 C py 44 -2.459113 2 C px
80 -2.141009 3 Cl s 45 1.666320 2 C py
46 1.296739 2 C pz 110 1.231584 4 C px
Vector 34 Occ=0.000000D+00 E= 1.255331D-01
MO Center= -3.8D-01, -1.1D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.347130 4 C s 14 -12.845582 1 C s
43 -11.427031 2 C s 44 -8.716042 2 C px
46 -7.501206 2 C pz 45 6.918861 2 C py
111 5.223354 4 C py 80 5.194218 3 Cl s
15 -4.926700 1 C px 158 -4.874412 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289544D-01
MO Center= 7.3D-01, -3.6D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.304575 1 C s 44 9.155141 2 C px
109 -7.135461 4 C s 111 -3.920223 4 C py
112 3.350193 4 C pz 128 -3.246855 5 H s
15 3.110281 1 C px 178 -2.516242 10 H s
43 2.104373 2 C s 81 -2.014481 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.296260D-01
MO Center= -4.0D-01, -1.9D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.217642 1 C s 43 -11.555580 2 C s
44 5.357731 2 C px 80 4.184628 3 Cl s
15 3.593946 1 C px 46 -3.261904 2 C pz
111 -3.100173 4 C py 128 -2.975341 5 H s
45 -2.073876 2 C py 82 -1.656837 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.322839D-01
MO Center= 1.1D-01, -1.7D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.050699 2 C s 80 -10.594757 3 Cl s
14 -6.728714 1 C s 46 5.808240 2 C pz
109 -4.704184 4 C s 45 4.308182 2 C py
15 -3.518538 1 C px 83 3.276197 3 Cl pz
17 -2.659794 1 C pz 112 -2.056187 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.368068D-01
MO Center= -3.8D-01, -6.4D-02, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.706212 2 C px 109 -3.853690 4 C s
168 3.859058 9 H s 128 -3.516071 5 H s
111 -3.497873 4 C py 15 3.217886 1 C px
43 -2.758050 2 C s 105 2.074190 4 C s
110 -1.761756 4 C px 82 -1.668418 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.489016D-01
MO Center= -3.2D-01, -6.3D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.362560 2 C s 14 -10.085352 1 C s
110 5.392513 4 C px 138 -5.074226 6 H s
178 -4.356515 10 H s 148 4.081659 7 H s
109 -3.186225 4 C s 158 3.023618 8 H s
128 2.632638 5 H s 16 -2.349423 1 C py
Vector 40 Occ=0.000000D+00 E= 1.514564D-01
MO Center= -2.0D-01, -5.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.162051 1 C s 109 -6.504888 4 C s
138 -4.975683 6 H s 46 4.936598 2 C pz
148 4.932307 7 H s 110 4.705330 4 C px
178 4.686345 10 H s 16 -4.451994 1 C py
111 -4.130322 4 C py 15 3.328211 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619816D-01
MO Center= 5.6D-01, -9.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.585523 4 C s 14 -14.040803 1 C s
44 -7.782514 2 C px 46 5.122731 2 C pz
178 5.004091 10 H s 138 -4.517496 6 H s
15 -3.863477 1 C px 111 3.199331 4 C py
112 -3.137718 4 C pz 105 -3.053643 4 C s
Vector 42 Occ=0.000000D+00 E= 1.691789D-01
MO Center= -5.3D-01, -1.0D+00, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.697795 2 C s 14 -24.369859 1 C s
138 8.103990 6 H s 128 -7.659447 5 H s
109 -6.903510 4 C s 110 -6.802424 4 C px
15 -5.109149 1 C px 112 4.907989 4 C pz
178 -4.709947 10 H s 111 -2.767074 4 C py
Vector 43 Occ=0.000000D+00 E= 1.837504D-01
MO Center= -1.1D+00, -7.8D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.789020 2 C s 109 -24.300543 4 C s
45 -6.535438 2 C py 110 6.513557 4 C px
14 -6.457092 1 C s 148 6.284860 7 H s
46 5.478618 2 C pz 168 -5.154140 9 H s
16 -4.941944 1 C py 111 -4.393770 4 C py
Vector 44 Occ=0.000000D+00 E= 1.845734D-01
MO Center= -7.9D-01, -7.5D-01, 9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.239450 2 C s 109 -19.122116 4 C s
14 -17.636667 1 C s 80 -10.240772 3 Cl s
44 -7.134738 2 C px 158 -6.216407 8 H s
110 5.930266 4 C px 46 5.519201 2 C pz
168 5.275285 9 H s 17 4.679771 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.160863D-01
MO Center= -8.5D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.533397 4 C s 43 -7.642650 2 C s
45 5.890269 2 C py 178 -4.164063 10 H s
46 -3.681068 2 C pz 14 3.230825 1 C s
111 3.138708 4 C py 147 -2.579442 7 H s
158 -2.187346 8 H s 177 -2.111349 10 H s
Vector 46 Occ=0.000000D+00 E= 2.304258D-01
MO Center= -7.9D-01, -8.8D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.283345 2 C s 14 -15.718310 1 C s
44 -8.006593 2 C px 15 -4.013686 1 C px
80 -3.507752 3 Cl s 109 -3.506551 4 C s
110 3.374171 4 C px 127 3.150975 5 H s
128 2.588404 5 H s 112 -2.298752 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.383501D-01
MO Center= -6.3D-01, -1.3D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.470194 4 C s 43 -16.124351 2 C s
80 -12.429430 3 Cl s 45 9.089211 2 C py
14 6.434717 1 C s 110 -5.273535 4 C px
111 4.314418 4 C py 16 3.075366 1 C py
64 3.006075 3 Cl s 147 -2.860061 7 H s
Vector 48 Occ=0.000000D+00 E= 2.496399D-01
MO Center= 1.6D-01, -3.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.992535 2 C s 80 -18.802403 3 Cl s
14 -9.080486 1 C s 46 7.815993 2 C pz
82 4.188528 3 Cl py 110 3.716420 4 C px
137 -3.720047 6 H s 138 -3.618979 6 H s
83 3.277108 3 Cl pz 10 -2.971188 1 C s
Vector 49 Occ=0.000000D+00 E= 2.836913D-01
MO Center= 2.6D-01, -7.9D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.890550 2 C s 109 -9.616510 4 C s
14 -8.478248 1 C s 44 5.044929 2 C px
110 -4.932832 4 C px 177 -4.112500 10 H s
112 3.970080 4 C pz 138 3.696780 6 H s
128 -3.626194 5 H s 111 -3.586577 4 C py
Vector 50 Occ=0.000000D+00 E= 2.992435D-01
MO Center= -8.1D-01, -2.5D-01, -4.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.804453 1 C s 43 -20.511863 2 C s
10 9.484373 1 C s 109 8.638150 4 C s
39 -8.457131 2 C s 178 4.585484 10 H s
147 -4.036000 7 H s 148 -3.879018 7 H s
157 -3.700329 8 H s 105 3.369392 4 C s
Vector 51 Occ=0.000000D+00 E= 3.040535D-01
MO Center= -2.4D-02, -7.3D-01, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.724570 1 C s 109 -7.449939 4 C s
110 6.604700 4 C px 43 -6.459363 2 C s
46 4.873423 2 C pz 15 4.705269 1 C px
138 -4.703584 6 H s 45 -3.898364 2 C py
105 3.445725 4 C s 178 3.355738 10 H s
Vector 52 Occ=0.000000D+00 E= 3.377593D-01
MO Center= -7.0D-01, -4.2D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.003253 2 C s 109 -24.565071 4 C s
80 -18.486013 3 Cl s 46 7.856307 2 C pz
157 -5.790146 8 H s 177 -5.474673 10 H s
14 5.370576 1 C s 111 -5.174573 4 C py
110 4.564011 4 C px 167 -3.934340 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155630D-01
MO Center= -5.7D-01, -4.8D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.243636 4 C s 10 -5.642910 1 C s
14 -3.510205 1 C s 101 -2.500598 4 C s
167 2.488431 9 H s 44 -2.166423 2 C px
6 2.010890 1 C s 16 1.680391 1 C py
168 1.674672 9 H s 39 -1.559051 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216700D-01
MO Center= 1.4D-01, 3.3D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.142318 2 C s 109 -6.536971 4 C s
14 -6.241394 1 C s 105 -5.315354 4 C s
10 -4.868690 1 C s 80 -4.681276 3 Cl s
39 -2.629994 2 C s 46 2.593251 2 C pz
45 -2.400487 2 C py 44 -2.060172 2 C px
Vector 55 Occ=0.000000D+00 E= 4.409519D-01
MO Center= -4.8D-01, 2.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.886293 2 C s 109 -6.359499 4 C s
46 5.035067 2 C pz 10 -3.975395 1 C s
105 -3.951267 4 C s 178 3.640867 10 H s
110 3.425201 4 C px 39 3.391663 2 C s
44 -3.341345 2 C px 64 -2.888032 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.476830D-01
MO Center= -3.2D-01, -8.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.237977 1 C s 43 4.770087 2 C s
128 4.223945 5 H s 80 -3.972123 3 Cl s
110 3.912959 4 C px 138 -3.621691 6 H s
147 -3.039222 7 H s 112 -2.737944 4 C pz
137 -2.335300 6 H s 14 2.246552 1 C s
Vector 57 Occ=0.000000D+00 E= 4.542174D-01
MO Center= 3.4D-01, -2.9D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.199438 4 C s 43 -9.334575 2 C s
105 -4.498719 4 C s 39 3.998317 2 C s
64 -3.112767 3 Cl s 45 2.969165 2 C py
14 2.501014 1 C s 111 2.040482 4 C py
148 -2.029874 7 H s 10 1.847184 1 C s
Vector 58 Occ=0.000000D+00 E= 4.778758D-01
MO Center= -1.3D-01, -2.9D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.213282 4 C s 39 -5.923067 2 C s
10 5.651621 1 C s 43 -4.035189 2 C s
64 2.825553 3 Cl s 14 -2.707787 1 C s
109 -2.296637 4 C s 17 -2.129247 1 C pz
46 2.042408 2 C pz 101 -1.929887 4 C s
Vector 59 Occ=0.000000D+00 E= 4.922653D-01
MO Center= 4.2D-02, 1.3D-01, -8.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.908520 4 C s 10 6.446356 1 C s
43 -3.839689 2 C s 14 -3.103065 1 C s
80 3.031226 3 Cl s 39 -2.800346 2 C s
44 -1.901581 2 C px 6 -1.846762 1 C s
137 -1.759920 6 H s 16 -1.658228 1 C py
Vector 60 Occ=0.000000D+00 E= 4.961377D-01
MO Center= 2.6D-01, 8.0D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.292379 2 C s 10 4.043456 1 C s
14 -3.957982 1 C s 44 -2.590930 2 C px
43 2.084793 2 C s 77 1.828970 3 Cl px
15 -1.787410 1 C px 138 1.441074 6 H s
35 1.221151 2 C s 6 -1.192477 1 C s
Vector 61 Occ=0.000000D+00 E= 5.070988D-01
MO Center= -2.4D-01, 1.2D-01, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.381204 2 C s 14 -10.308962 1 C s
39 -8.378766 2 C s 10 8.039519 1 C s
109 -7.522940 4 C s 46 7.276803 2 C pz
80 -5.293495 3 Cl s 44 -4.237448 2 C px
178 4.039230 10 H s 45 -2.626724 2 C py
Vector 62 Occ=0.000000D+00 E= 5.200271D-01
MO Center= 2.8D-02, -3.1D-01, -4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.628203 2 C s 14 -12.459934 1 C s
80 -6.277899 3 Cl s 105 -4.305120 4 C s
44 -2.905334 2 C px 15 -2.578841 1 C px
177 -2.071931 10 H s 10 1.924670 1 C s
40 1.852591 2 C px 64 1.789322 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.279318D-01
MO Center= 2.7D-01, -4.7D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.401607 2 C s 43 -8.387812 2 C s
109 6.204257 4 C s 14 -4.284337 1 C s
105 -3.627705 4 C s 45 2.831572 2 C py
111 2.700951 4 C py 46 -2.663882 2 C pz
44 -2.591776 2 C px 35 -2.488570 2 C s
Vector 64 Occ=0.000000D+00 E= 5.463811D-01
MO Center= 2.9D-02, -8.9D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.030107 4 C s 109 -3.959335 4 C s
138 2.834428 6 H s 43 2.808007 2 C s
46 -1.917353 2 C pz 101 -1.881718 4 C s
110 -1.865499 4 C px 168 1.808725 9 H s
112 1.672183 4 C pz 14 -1.616666 1 C s
Vector 65 Occ=0.000000D+00 E= 5.542440D-01
MO Center= -2.9D-01, -4.1D-01, -4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.337536 2 C s 10 -7.398848 1 C s
14 3.524359 1 C s 177 -3.272110 10 H s
35 -3.088227 2 C s 6 2.123193 1 C s
43 2.096893 2 C s 80 -2.077161 3 Cl s
158 -2.074633 8 H s 53 -1.869231 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.685474D-01
MO Center= -2.9D-01, -6.9D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.561711 4 C s 80 6.239344 3 Cl s
14 -5.890182 1 C s 10 -5.357687 1 C s
64 -3.030008 3 Cl s 127 3.039360 5 H s
167 2.404771 9 H s 46 -2.205687 2 C pz
137 2.179381 6 H s 15 -1.968185 1 C px
Vector 67 Occ=0.000000D+00 E= 5.761555D-01
MO Center= -7.1D-01, -8.3D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.001494 2 C s 39 -7.270184 2 C s
14 -6.077470 1 C s 80 -3.692453 3 Cl s
105 3.490427 4 C s 109 -3.276036 4 C s
167 2.682851 9 H s 110 2.412098 4 C px
10 -2.331994 1 C s 46 1.963788 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.845427D-01
MO Center= -1.9D-01, -7.8D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.854421 1 C s 43 3.874770 2 C s
105 -3.617895 4 C s 128 -2.263340 5 H s
137 2.263965 6 H s 147 -2.160146 7 H s
168 2.048473 9 H s 6 -2.026964 1 C s
14 -1.943847 1 C s 112 1.819204 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.952196D-01
MO Center= -8.3D-01, -1.4D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.196380 2 C s 14 -6.213020 1 C s
105 -3.902572 4 C s 10 -3.302831 1 C s
147 3.140987 7 H s 12 -2.612966 1 C py
148 -2.607682 7 H s 44 -2.237972 2 C px
15 -2.173919 1 C px 40 1.955432 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115910D-01
MO Center= -7.0D-01, -4.4D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.376519 2 C s 14 6.127707 1 C s
80 -6.081765 3 Cl s 44 3.873941 2 C px
157 -2.628427 8 H s 15 2.571506 1 C px
11 -2.558674 1 C px 13 2.537658 1 C pz
109 2.500270 4 C s 158 2.512568 8 H s
Vector 71 Occ=0.000000D+00 E= 6.163494D-01
MO Center= -7.9D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.002261 2 C s 105 -4.717354 4 C s
109 -3.047127 4 C s 43 2.890806 2 C s
157 -2.364095 8 H s 11 -2.216509 1 C px
12 -1.769083 1 C py 127 1.645816 5 H s
41 -1.595586 2 C py 110 1.575297 4 C px
Vector 72 Occ=0.000000D+00 E= 6.190681D-01
MO Center= -2.8D-01, -3.8D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.364045 2 C s 109 -9.146554 4 C s
64 -3.706959 3 Cl s 39 3.645981 2 C s
10 -3.467285 1 C s 110 2.650434 4 C px
14 -2.480410 1 C s 167 -2.489032 9 H s
46 2.219814 2 C pz 137 -1.966172 6 H s
Vector 73 Occ=0.000000D+00 E= 6.358730D-01
MO Center= 5.9D-02, -5.1D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.945978 2 C s 14 -15.847250 1 C s
39 12.519341 2 C s 109 -10.108256 4 C s
10 -6.974878 1 C s 177 -6.013593 10 H s
64 -5.261701 3 Cl s 105 -4.177486 4 C s
15 -2.796957 1 C px 178 -2.669483 10 H s
Vector 74 Occ=0.000000D+00 E= 6.619863D-01
MO Center= 2.8D-01, -9.3D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.331704 2 C s 109 -10.034795 4 C s
10 6.134618 1 C s 110 5.092056 4 C px
46 4.740942 2 C pz 137 -4.025435 6 H s
80 -3.795105 3 Cl s 64 -3.665158 3 Cl s
44 -3.577846 2 C px 106 3.512617 4 C px
Vector 75 Occ=0.000000D+00 E= 6.702720D-01
MO Center= -4.7D-01, -4.5D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.003700 4 C s 14 -8.361585 1 C s
43 -8.250549 2 C s 10 -7.781565 1 C s
64 7.148628 3 Cl s 157 4.028848 8 H s
167 3.269934 9 H s 45 3.089056 2 C py
177 2.810254 10 H s 63 -2.531465 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.963984D-01
MO Center= 3.7D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.395979 4 C s 39 -9.410941 2 C s
80 9.417523 3 Cl s 109 -8.777753 4 C s
10 -5.054142 1 C s 45 -4.766475 2 C py
107 4.619354 4 C py 41 4.436256 2 C py
43 -3.976573 2 C s 40 -3.017972 2 C px
Vector 77 Occ=0.000000D+00 E= 7.332066D-01
MO Center= -2.5D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.742660 2 C s 109 -12.666843 4 C s
39 -10.572378 2 C s 80 -10.108051 3 Cl s
105 5.284988 4 C s 46 4.494954 2 C pz
64 4.240230 3 Cl s 14 4.163689 1 C s
35 3.769608 2 C s 157 -3.232780 8 H s
Vector 78 Occ=0.000000D+00 E= 7.413208D-01
MO Center= -5.5D-01, -5.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.445949 2 C s 39 -15.159465 2 C s
14 -11.586121 1 C s 10 10.985651 1 C s
109 -7.207025 4 C s 40 4.575787 2 C px
35 3.963423 2 C s 11 3.386200 1 C px
105 2.767546 4 C s 44 -2.678290 2 C px
Vector 79 Occ=0.000000D+00 E= 7.944948D-01
MO Center= -1.5D-01, -4.5D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.502209 2 C s 39 10.802746 2 C s
14 8.664530 1 C s 10 -5.067883 1 C s
105 -3.842488 4 C s 35 -3.018314 2 C s
80 2.548092 3 Cl s 11 -2.039098 1 C px
109 2.027356 4 C s 15 1.874953 1 C px
Vector 80 Occ=0.000000D+00 E= 8.112196D-01
MO Center= -3.4D-01, -6.5D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.408367 1 C s 39 3.260697 2 C s
106 -2.375250 4 C px 109 2.383641 4 C s
105 -2.217157 4 C s 43 -2.158876 2 C s
12 2.062643 1 C py 136 1.865098 6 H s
147 -1.642224 7 H s 40 1.586907 2 C px
Vector 81 Occ=0.000000D+00 E= 8.518045D-01
MO Center= -4.1D-01, -3.6D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.511663 1 C s 14 -4.589940 1 C s
39 -4.310899 2 C s 105 -2.878718 4 C s
43 2.715576 2 C s 64 2.033596 3 Cl s
6 -1.748249 1 C s 109 1.529890 4 C s
11 1.468536 1 C px 110 -1.378267 4 C px
Vector 82 Occ=0.000000D+00 E= 8.708222D-01
MO Center= 1.6D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.780826 2 C s 64 7.627482 3 Cl s
39 -5.919396 2 C s 80 -4.862350 3 Cl s
63 -2.846648 3 Cl s 105 -2.504835 4 C s
10 1.986741 1 C s 90 -1.786354 3 Cl dxx
35 1.513633 2 C s 93 -1.508705 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.111884D-01
MO Center= -4.3D-01, -6.9D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.192867 2 C s 80 -1.777048 3 Cl s
109 -1.609973 4 C s 40 -1.550316 2 C px
106 1.513160 4 C px 136 -1.447093 6 H s
44 1.394859 2 C px 41 1.230186 2 C py
14 1.051810 1 C s 42 -1.053777 2 C pz
Vector 84 Occ=0.000000D+00 E= 9.604341D-01
MO Center= -2.5D-01, -1.2D+00, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.527356 4 C px 39 2.240735 2 C s
40 -1.769181 2 C px 10 -1.526664 1 C s
136 -1.305156 6 H s 42 1.119124 2 C pz
14 1.094912 1 C s 44 1.014795 2 C px
110 -0.974454 4 C px 108 -0.960251 4 C pz
Vector 85 Occ=0.000000D+00 E= 9.733907D-01
MO Center= 2.4D-01, -1.1D+00, 7.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.876149 2 C s 109 -6.214201 4 C s
10 -5.005499 1 C s 105 3.958596 4 C s
64 3.597614 3 Cl s 39 -3.178511 2 C s
42 -2.601242 2 C pz 80 -2.364416 3 Cl s
40 -1.658987 2 C px 6 1.602430 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011076D+00
MO Center= -5.0D-01, -4.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.416178 2 C s 42 4.416677 2 C pz
40 -3.150431 2 C px 41 -3.144671 2 C py
105 -3.157948 4 C s 176 2.562900 10 H s
43 -2.302160 2 C s 106 2.222689 4 C px
177 2.090457 10 H s 13 -1.767165 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042084D+00
MO Center= -4.0D-01, -7.5D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.662742 2 C s 43 -3.885518 2 C s
10 -3.086467 1 C s 105 -3.046529 4 C s
14 2.561121 1 C s 64 2.385845 3 Cl s
46 -2.297822 2 C pz 41 -1.840511 2 C py
109 1.803046 4 C s 110 -1.663166 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059300D+00
MO Center= 4.9D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.084398 3 Cl s 39 -5.183335 2 C s
14 -2.647594 1 C s 63 -2.026370 3 Cl s
35 1.985513 2 C s 41 -1.546275 2 C py
58 1.440106 2 C dzz 177 1.427661 10 H s
10 -1.314270 1 C s 78 -1.318428 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088341D+00
MO Center= -7.1D-01, -4.8D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.747746 2 C s 105 -5.356397 4 C s
39 4.742500 2 C s 109 -2.131172 4 C s
12 -2.062429 1 C py 64 -1.746611 3 Cl s
101 1.687698 4 C s 80 -1.656040 3 Cl s
107 -1.616695 4 C py 146 1.351351 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108456D+00
MO Center= -2.6D-01, -1.0D+00, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.638154 1 C s 43 -2.409991 2 C s
105 2.260469 4 C s 41 2.157580 2 C py
64 2.140293 3 Cl s 109 -2.099172 4 C s
39 -1.938021 2 C s 40 -1.754890 2 C px
12 -1.670124 1 C py 146 1.366579 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158536D+00
MO Center= -9.4D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.044195 2 C pz 13 4.010507 1 C pz
10 3.514809 1 C s 39 -2.553100 2 C s
43 -2.054074 2 C s 166 1.749704 9 H s
64 1.728311 3 Cl s 6 -1.622000 1 C s
14 1.612159 1 C s 41 -1.612510 2 C py
Vector 92 Occ=0.000000D+00 E= 1.186418D+00
MO Center= -9.5D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.955929 2 C s 39 7.134159 2 C s
14 -4.854037 1 C s 10 -4.373883 1 C s
64 -3.838692 3 Cl s 105 -3.305303 4 C s
109 -2.572347 4 C s 44 -2.441603 2 C px
27 2.111466 1 C dyy 6 2.057225 1 C s
Vector 93 Occ=0.000000D+00 E= 1.198943D+00
MO Center= -5.0D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.160558 2 C s 109 -4.491287 4 C s
41 4.168836 2 C py 10 -3.058794 1 C s
64 -2.880413 3 Cl s 46 2.817841 2 C pz
101 2.778760 4 C s 105 -2.736527 4 C s
119 2.486234 4 C dxx 45 -2.444264 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214792D+00
MO Center= -2.6D-01, -7.7D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.460517 2 C s 43 -3.601630 2 C s
14 3.255987 1 C s 42 2.460104 2 C pz
10 -2.208700 1 C s 64 -2.064527 3 Cl s
109 1.844211 4 C s 41 -1.831817 2 C py
35 -1.782450 2 C s 121 1.401457 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237111D+00
MO Center= -4.7D-01, -7.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.741901 4 C s 43 -4.258199 2 C s
101 -3.830583 4 C s 10 -2.806884 1 C s
119 -2.749497 4 C dxx 46 -2.676039 2 C pz
124 -2.617697 4 C dzz 109 1.812018 4 C s
122 -1.683434 4 C dyy 6 1.666406 1 C s
Vector 96 Occ=0.000000D+00 E= 1.269338D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.588750 2 C s 105 -10.442964 4 C s
39 9.517940 2 C s 14 -4.900344 1 C s
107 -4.109025 4 C py 10 -3.690269 1 C s
80 -2.688049 3 Cl s 101 2.687917 4 C s
106 2.325517 4 C px 124 2.321010 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282773D+00
MO Center= -6.7D-01, -6.7D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.705674 1 C s 105 -4.251586 4 C s
11 3.536318 1 C px 6 -3.311112 1 C s
29 -3.045353 1 C dzz 109 2.804553 4 C s
40 2.516213 2 C px 27 -2.346126 1 C dyy
157 -1.868877 8 H s 35 -1.615468 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316520D+00
MO Center= -1.1D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.314588 2 C px 43 -4.152768 2 C s
10 3.602053 1 C s 109 3.059537 4 C s
11 2.413150 1 C px 105 -2.067066 4 C s
107 -2.017617 4 C py 24 1.881785 1 C dxx
127 -1.768615 5 H s 110 -1.664609 4 C px
Vector 99 Occ=0.000000D+00 E= 1.337863D+00
MO Center= -8.9D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.330838 4 C s 41 3.355330 2 C py
10 -2.881137 1 C s 64 -2.781008 3 Cl s
107 2.634752 4 C py 14 2.581763 1 C s
80 2.499885 3 Cl s 43 -2.444778 2 C s
44 2.199124 2 C px 40 -2.143122 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341508D+00
MO Center= -5.9D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.996426 2 C s 39 7.377115 2 C s
109 6.033563 4 C s 105 -4.011163 4 C s
14 3.123070 1 C s 35 -2.822635 2 C s
58 -2.804517 2 C dzz 10 2.414117 1 C s
41 -1.996196 2 C py 11 1.817694 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385389D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681220 1 C s 39 -2.603652 2 C s
40 -2.573136 2 C px 43 -2.385938 2 C s
119 2.247379 4 C dxx 136 -2.135398 6 H s
101 1.910306 4 C s 11 1.838449 1 C px
10 -1.677255 1 C s 122 1.546170 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402502D+00
MO Center= -3.4D-01, -4.9D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.270463 1 C s 39 -3.183135 2 C s
6 3.120309 1 C s 43 2.781601 2 C s
24 2.724338 1 C dxx 40 2.469615 2 C px
27 2.077894 1 C dyy 146 -2.014638 7 H s
29 1.710496 1 C dzz 57 1.675888 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431274D+00
MO Center= -6.6D-01, -5.3D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.675672 2 C s 146 -2.841003 7 H s
10 -2.712659 1 C s 39 -2.619088 2 C s
101 2.562199 4 C s 119 2.408655 4 C dxx
14 -2.263524 1 C s 41 2.267350 2 C py
80 -2.253293 3 Cl s 27 2.233502 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.452565D+00
MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.116411 2 C s 39 -5.700294 2 C s
109 -3.310296 4 C s 40 3.287515 2 C px
14 -3.145250 1 C s 6 2.958009 1 C s
29 2.755547 1 C dzz 24 2.666919 1 C dxx
56 2.617881 2 C dyy 44 -2.405719 2 C px
Vector 105 Occ=0.000000D+00 E= 1.479272D+00
MO Center= -4.7D-01, -1.5D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.518484 2 C s 109 -6.914881 4 C s
39 6.019336 2 C s 177 -3.764441 10 H s
14 -3.588661 1 C s 80 -2.925194 3 Cl s
28 -1.952360 1 C dyz 10 -1.863248 1 C s
40 -1.588270 2 C px 26 1.424779 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485202D+00
MO Center= 4.4D-01, -1.3D+00, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.202108 2 C s 43 -5.380735 2 C s
10 -3.751149 1 C s 109 3.310640 4 C s
137 -2.808576 6 H s 106 2.288339 4 C px
35 -2.182684 2 C s 56 -2.060426 2 C dyy
126 1.986028 5 H s 120 -1.927661 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499155D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.637618 4 C s 109 -5.302589 4 C s
43 3.891937 2 C s 39 -3.309749 2 C s
156 3.217676 8 H s 166 -3.040110 9 H s
28 2.720306 1 C dyz 35 2.674986 2 C s
13 -2.647748 1 C pz 101 -2.604994 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509973D+00
MO Center= -3.7D-01, -7.7D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.692702 1 C s 43 -6.884550 2 C s
6 -3.972097 1 C s 29 -3.868894 1 C dzz
109 3.885943 4 C s 14 -3.029171 1 C s
166 2.811700 9 H s 24 -2.601150 1 C dxx
27 -2.603412 1 C dyy 80 2.377719 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528164D+00
MO Center= -4.4D-01, -9.8D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.281620 1 C s 43 8.895780 2 C s
39 -7.181632 2 C s 6 -4.623050 1 C s
14 -3.629609 1 C s 29 -3.569500 1 C dzz
35 3.525325 2 C s 105 3.326706 4 C s
58 3.033032 2 C dzz 156 2.962645 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577816D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.808309 4 C s 109 -5.133648 4 C s
14 2.931424 1 C s 43 2.901132 2 C s
26 -2.659655 1 C dxz 57 2.549036 2 C dyz
124 -2.515558 4 C dzz 39 -2.348623 2 C s
166 2.357961 9 H s 122 -2.329821 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596176D+00
MO Center= -6.5D-01, -5.2D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.474714 2 C s 10 -10.040721 1 C s
43 -9.920782 2 C s 109 6.394665 4 C s
35 -4.704083 2 C s 58 -4.202346 2 C dzz
56 -4.065042 2 C dyy 53 -3.833269 2 C dxx
105 -3.239979 4 C s 157 2.644730 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620208D+00
MO Center= -6.6D-01, -3.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.437824 2 C s 105 -5.962720 4 C s
10 4.819469 1 C s 14 -3.915034 1 C s
176 -3.785153 10 H s 55 -3.492804 2 C dxz
26 -3.034051 1 C dxz 177 -2.826028 10 H s
80 -2.320417 3 Cl s 57 -2.200395 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632719D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.668021 2 C s 14 9.639304 1 C s
43 -6.758697 2 C s 105 -5.843013 4 C s
35 -5.359174 2 C s 58 -4.457609 2 C dzz
6 3.652035 1 C s 176 3.614249 10 H s
56 -3.370023 2 C dyy 11 -3.174672 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729500D+00
MO Center= -2.7D-01, -7.5D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.822960 3 Cl s 136 -5.293122 6 H s
109 4.603430 4 C s 119 4.491147 4 C dxx
10 4.319961 1 C s 43 -3.319052 2 C s
6 -3.302010 1 C s 27 -3.256780 1 C dyy
101 3.201370 4 C s 176 3.035676 10 H s
Vector 115 Occ=0.000000D+00 E= 1.761153D+00
MO Center= -1.7D-01, -5.0D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.886160 2 C s 14 4.717477 1 C s
80 -4.580008 3 Cl s 126 -4.345758 5 H s
6 3.624521 1 C s 54 3.495797 2 C dxy
64 3.302372 3 Cl s 101 3.145476 4 C s
123 -3.127586 4 C dyz 53 -2.879258 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829558D+00
MO Center= 2.8D-01, 4.1D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.604967 3 Cl s 39 -5.920901 2 C s
80 -5.419500 3 Cl s 90 -4.421600 3 Cl dxx
93 -4.422866 3 Cl dyy 95 -4.440731 3 Cl dzz
35 3.124420 2 C s 53 2.831664 2 C dxx
58 2.501621 2 C dzz 136 2.497697 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353041D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.102944 4 C s 74 -1.587760 3 Cl px
14 -1.554603 1 C s 71 1.427195 3 Cl px
43 -1.400029 2 C s 75 1.278351 3 Cl py
72 -1.145648 3 Cl py 77 0.937991 3 Cl px
78 -0.815199 3 Cl py 146 -0.703025 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370514D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.561875 2 C s 39 -2.714904 2 C s
76 1.572949 3 Cl pz 73 -1.414775 3 Cl pz
80 -1.283682 3 Cl s 74 -1.235020 3 Cl px
109 -1.197720 4 C s 14 -1.155961 1 C s
71 1.093614 3 Cl px 10 1.085818 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454283D+00
MO Center= 4.1D-01, 8.1D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.469394 2 C s 39 3.036265 2 C s
14 -2.198559 1 C s 105 -1.895940 4 C s
10 -1.867491 1 C s 109 -1.444348 4 C s
85 1.151634 3 Cl dxy 6 0.847640 1 C s
46 0.770787 2 C pz 176 -0.758095 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474746D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.173865 2 C s 105 -1.990661 4 C s
109 -1.805468 4 C s 10 1.639730 1 C s
14 1.228833 1 C s 80 -1.002098 3 Cl s
107 -0.936233 4 C py 46 0.837460 2 C pz
40 0.813724 2 C px 86 -0.810801 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484937D+00
MO Center= 4.1D-01, 7.6D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.012041 3 Cl s 75 1.491476 3 Cl py
109 -1.381695 4 C s 42 1.275326 2 C pz
76 1.251110 3 Cl pz 39 1.183672 2 C s
45 -1.109142 2 C py 72 -1.113233 3 Cl py
73 -0.918848 3 Cl pz 46 -0.810960 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534719D+00
MO Center= 1.2D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.663468 2 C s 40 -1.515287 2 C px
10 -1.430400 1 C s 86 1.138868 3 Cl dxz
101 1.097377 4 C s 156 1.065361 8 H s
126 -1.057627 5 H s 136 -1.046185 6 H s
43 0.967123 2 C s 92 -0.921022 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581709D+00
MO Center= 3.6D-01, 6.5D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.019370 2 C s 14 2.904576 1 C s
43 -2.904352 2 C s 109 1.699162 4 C s
41 -1.195065 2 C py 46 1.190357 2 C pz
80 -0.996885 3 Cl s 105 -1.001823 4 C s
177 0.911628 10 H s 126 0.870912 5 H s
Vector 124 Occ=0.000000D+00 E= 2.644861D+00
MO Center= -1.0D+00, -2.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.888514 2 C s 176 2.701914 10 H s
146 -2.641133 7 H s 39 -2.578434 2 C s
109 -2.450123 4 C s 156 2.214752 8 H s
13 -1.871442 1 C pz 42 1.714475 2 C pz
136 -1.398978 6 H s 166 -1.275028 9 H s
Vector 125 Occ=0.000000D+00 E= 2.732348D+00
MO Center= 1.3D-01, 6.5D-02, 6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.943504 3 Cl s 43 -3.557608 2 C s
39 -2.853242 2 C s 14 2.089561 1 C s
136 -2.083558 6 H s 166 1.619696 9 H s
94 1.337821 3 Cl dyz 42 -1.324393 2 C pz
90 -1.210107 3 Cl dxx 88 -1.080614 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.747466D+00
MO Center= -1.3D-01, -3.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.977216 3 Cl s 109 4.237558 4 C s
43 -2.861501 2 C s 166 -2.674413 9 H s
136 2.526000 6 H s 39 -2.071836 2 C s
41 -1.622660 2 C py 63 -1.524170 3 Cl s
45 1.453094 2 C py 90 -1.375575 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772746D+00
MO Center= 1.9D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.699828 5 H s 109 1.867516 4 C s
14 1.538037 1 C s 128 -1.454509 5 H s
108 -1.358327 4 C pz 43 -1.272954 2 C s
101 -1.247923 4 C s 125 -1.230338 5 H s
110 -1.075580 4 C px 166 1.076078 9 H s
Vector 128 Occ=0.000000D+00 E= 2.843664D+00
MO Center= -2.4D-01, -6.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.290384 7 H s 10 2.253389 1 C s
136 2.047506 6 H s 14 -2.008651 1 C s
43 1.330782 2 C s 101 -1.332820 4 C s
39 -1.265251 2 C s 12 1.258550 1 C py
156 -0.960662 8 H s 119 -0.912635 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.867284D+00
MO Center= 2.9D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577863 2 C s 176 2.362521 10 H s
136 2.295900 6 H s 126 -2.025195 5 H s
106 -1.829188 4 C px 146 -1.727376 7 H s
110 1.503870 4 C px 12 1.453909 1 C py
166 1.423710 9 H s 109 -1.234612 4 C s
Vector 130 Occ=0.000000D+00 E= 2.929296D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.542312 10 H s 42 2.087196 2 C pz
156 -1.762676 8 H s 136 -1.696329 6 H s
41 -1.594181 2 C py 35 -1.505147 2 C s
178 -1.457987 10 H s 106 1.411227 4 C px
46 -1.389446 2 C pz 146 1.301674 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972756D+00
MO Center= -6.3D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654226 1 C s 43 -5.428130 2 C s
166 3.041880 9 H s 156 2.700260 8 H s
136 2.209955 6 H s 10 -2.128326 1 C s
101 -2.031950 4 C s 6 -1.841293 1 C s
109 1.744658 4 C s 126 1.679469 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036684D+00
MO Center= -4.3D-01, -7.4D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.589792 8 H s 10 2.434975 1 C s
126 2.076562 5 H s 105 -1.487561 4 C s
166 -1.218950 9 H s 106 1.146163 4 C px
123 0.979084 4 C dyz 36 0.879852 2 C px
43 0.866142 2 C s 164 0.858952 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139461D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.485737 7 H s 136 1.902728 6 H s
105 -1.678550 4 C s 43 -1.480913 2 C s
109 1.479604 4 C s 12 -1.281991 1 C py
10 -1.061744 1 C s 120 0.804565 4 C dxy
126 0.797146 5 H s 176 -0.775456 10 H s
Vector 134 Occ=0.000000D+00 E= 3.201836D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.096494 9 H s 43 2.075752 2 C s
176 1.470874 10 H s 42 1.245882 2 C pz
28 1.228902 1 C dyz 13 -1.153214 1 C pz
156 1.077411 8 H s 40 -0.957932 2 C px
80 -0.911966 3 Cl s 26 0.859374 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238607D+00
MO Center= -9.7D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.562142 2 C s 109 -1.901838 4 C s
156 1.736560 8 H s 39 -1.689640 2 C s
14 -1.538629 1 C s 146 -1.299510 7 H s
26 1.115757 1 C dxz 176 -0.874785 10 H s
40 0.855105 2 C px 20 -0.815974 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272442D+00
MO Center= 2.0D-01, -1.4D+00, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.169246 5 H s 105 -1.912138 4 C s
43 1.459327 2 C s 121 1.286775 4 C dxz
10 -1.122388 1 C s 166 1.114285 9 H s
123 1.082454 4 C dyz 156 1.031594 8 H s
115 -0.985436 4 C dxz 146 0.932044 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290272D+00
MO Center= 1.7D-01, -1.3D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.548260 1 C s 39 -1.772546 2 C s
40 1.565552 2 C px 109 1.540730 4 C s
120 -1.543103 4 C dxy 166 -1.258251 9 H s
114 1.013583 4 C dxy 106 -0.898244 4 C px
53 0.855590 2 C dxx 177 -0.836524 10 H s
Vector 138 Occ=0.000000D+00 E= 3.347231D+00
MO Center= 2.4D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.288133 2 C s 109 -1.870046 4 C s
42 -1.636394 2 C pz 35 1.608312 2 C s
39 -1.596351 2 C s 80 -1.492102 3 Cl s
64 1.451419 3 Cl s 41 -1.426198 2 C py
156 1.409049 8 H s 123 1.247110 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.400058D+00
MO Center= -9.9D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.036939 4 C s 10 -3.123386 1 C s
41 1.447030 2 C py 6 1.324374 1 C s
137 1.280106 6 H s 120 -1.225292 4 C dxy
29 1.182931 1 C dzz 109 -1.169001 4 C s
106 -1.138955 4 C px 39 -1.125070 2 C s
Vector 140 Occ=0.000000D+00 E= 3.419494D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.349133 1 C s 39 -3.142632 2 C s
43 -3.075920 2 C s 11 2.485136 1 C px
126 -2.198899 5 H s 40 2.090237 2 C px
109 2.024835 4 C s 6 -1.768770 1 C s
101 1.633943 4 C s 146 1.607161 7 H s
Vector 141 Occ=0.000000D+00 E= 3.449462D+00
MO Center= 1.4D-02, -6.7D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.772129 2 C s 6 -1.595469 1 C s
156 1.576475 8 H s 35 1.537809 2 C s
146 1.420420 7 H s 109 -1.390277 4 C s
53 1.327251 2 C dxx 57 -1.218913 2 C dyz
27 -1.187625 1 C dyy 64 1.105428 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.507903D+00
MO Center= -6.8D-01, -5.6D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.797320 2 C s 109 -2.190796 4 C s
136 -2.014216 6 H s 101 1.885171 4 C s
41 1.827691 2 C py 42 -1.825228 2 C pz
176 -1.469824 10 H s 119 1.350470 4 C dxx
126 -1.281967 5 H s 40 -1.229946 2 C px
Vector 143 Occ=0.000000D+00 E= 3.523106D+00
MO Center= -3.8D-01, -5.5D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.418821 2 C s 10 -2.611499 1 C s
40 -2.424265 2 C px 105 -1.928483 4 C s
11 -1.791398 1 C px 101 1.646861 4 C s
43 -1.635263 2 C s 14 1.379140 1 C s
42 1.335682 2 C pz 126 -1.288095 5 H s
Vector 144 Occ=0.000000D+00 E= 3.535189D+00
MO Center= -1.1D+00, -3.4D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.889839 1 C s 41 1.649587 2 C py
43 1.555684 2 C s 25 -1.453747 1 C dxy
12 -1.364207 1 C py 11 1.330778 1 C px
39 -1.330881 2 C s 42 1.320136 2 C pz
28 1.255451 1 C dyz 13 -1.156657 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.557862D+00
MO Center= -6.6D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.673600 4 C s 109 -2.068969 4 C s
156 -1.789120 8 H s 40 -1.742358 2 C px
57 -1.733860 2 C dyz 176 -1.740790 10 H s
10 -1.616075 1 C s 39 -1.550243 2 C s
107 1.525980 4 C py 41 1.488896 2 C py
Vector 146 Occ=0.000000D+00 E= 3.586970D+00
MO Center= -3.7D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.988085 2 C s 109 2.717904 4 C s
105 -2.367300 4 C s 43 -2.190884 2 C s
42 1.792891 2 C pz 41 -1.717639 2 C py
106 1.521805 4 C px 176 1.469873 10 H s
45 1.253136 2 C py 102 1.234044 4 C px
Vector 147 Occ=0.000000D+00 E= 3.631845D+00
MO Center= -5.5D-02, -5.8D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.067810 4 C s 39 2.923742 2 C s
54 -2.467947 2 C dxy 43 2.223335 2 C s
55 2.230057 2 C dxz 107 -2.127933 4 C py
25 -1.425674 1 C dxy 103 -1.315759 4 C py
80 -1.265377 3 Cl s 14 -1.166142 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660740D+00
MO Center= -4.1D-01, -3.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.542848 2 C s 176 -3.479405 10 H s
6 3.128717 1 C s 156 -2.786257 8 H s
14 -2.441608 1 C s 166 -2.372833 9 H s
35 2.168573 2 C s 29 2.080234 1 C dzz
40 1.986803 2 C px 56 1.829899 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689653D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.094822 8 H s 9 2.928419 1 C pz
166 2.594657 9 H s 13 2.330151 1 C pz
28 -2.224582 1 C dyz 43 2.223522 2 C s
57 1.996802 2 C dyz 176 1.968349 10 H s
146 1.783128 7 H s 27 -1.657288 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.709991D+00
MO Center= -6.6D-01, -4.6D-01, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.608907 2 C s 126 -2.791579 5 H s
146 2.734012 7 H s 8 -2.420488 1 C py
166 -2.350001 9 H s 109 -2.096559 4 C s
101 1.757005 4 C s 25 1.643596 1 C dxy
12 -1.595252 1 C py 136 -1.473544 6 H s
Vector 151 Occ=0.000000D+00 E= 3.726911D+00
MO Center= -4.3D-01, -5.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.262845 2 C s 14 -3.160758 1 C s
109 -2.969159 4 C s 136 -2.649444 6 H s
101 2.594014 4 C s 119 2.296216 4 C dxx
176 -2.247728 10 H s 58 1.965479 2 C dzz
146 -1.849964 7 H s 39 -1.727754 2 C s
Vector 152 Occ=0.000000D+00 E= 3.803345D+00
MO Center= -1.2D+00, -6.0D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.664727 7 H s 120 -1.504402 4 C dxy
136 -1.474721 6 H s 54 -1.455276 2 C dxy
102 1.338910 4 C px 126 1.090238 5 H s
119 1.054387 4 C dxx 123 1.051443 4 C dyz
8 -0.966718 1 C py 27 -0.812576 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.837860D+00
MO Center= -6.1D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.408621 6 H s 102 2.276009 4 C px
120 -1.989072 4 C dxy 146 1.773004 7 H s
123 1.648746 4 C dyz 39 -1.603784 2 C s
126 1.576634 5 H s 119 1.447228 4 C dxx
109 -1.340762 4 C s 54 -1.136195 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.933483D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.945855 2 C s 109 -0.810080 4 C s
25 -0.778441 1 C dxy 176 -0.767249 10 H s
129 0.578052 5 H px 8 0.545385 1 C py
136 0.547324 6 H s 102 -0.539254 4 C px
14 -0.518571 1 C s 132 -0.513753 5 H px
Vector 155 Occ=0.000000D+00 E= 3.964113D+00
MO Center= 3.8D-01, -1.5D+00, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.740443 1 C s 43 -2.724290 2 C s
15 0.866491 1 C px 105 0.836189 4 C s
44 0.796930 2 C px 136 -0.646962 6 H s
11 -0.640273 1 C px 140 0.619658 6 H py
57 0.600012 2 C dyz 143 -0.579786 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974494D+00
MO Center= 8.1D-01, -1.8D+00, -2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.036651 2 C s 39 1.620554 2 C s
10 -0.991768 1 C s 80 -0.981503 3 Cl s
109 -0.905349 4 C s 141 0.885041 6 H pz
64 -0.827016 3 Cl s 144 -0.788811 6 H pz
108 0.714965 4 C pz 127 -0.597091 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983568D+00
MO Center= -6.0D-01, -9.4D-01, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.735260 1 C s 109 -1.600184 4 C s
43 1.590100 2 C s 46 1.374527 2 C pz
11 -1.302039 1 C px 136 -1.259456 6 H s
80 -1.248541 3 Cl s 39 -1.224966 2 C s
110 1.137776 4 C px 176 1.078685 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040072D+00
MO Center= -1.1D+00, -3.1D-01, -4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.266126 6 H s 39 1.197793 2 C s
42 1.200134 2 C pz 176 1.042175 10 H s
105 -0.906841 4 C s 119 -0.905422 4 C dxx
64 -0.849914 3 Cl s 35 -0.837294 2 C s
177 0.833814 10 H s 40 -0.710688 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058128D+00
MO Center= -1.1D+00, -5.1D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.411792 1 C s 43 -1.971377 2 C s
11 -1.265478 1 C px 39 -1.026513 2 C s
44 0.996514 2 C px 105 0.962399 4 C s
147 -0.895061 7 H s 126 -0.889112 5 H s
6 0.868754 1 C s 64 0.838361 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096509D+00
MO Center= -2.5D-01, -3.0D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.310108 2 C s 43 -1.809403 2 C s
105 -1.763702 4 C s 41 -1.443135 2 C py
14 1.210677 1 C s 40 -1.050734 2 C px
64 0.901710 3 Cl s 35 -0.798238 2 C s
10 -0.691296 1 C s 53 -0.686428 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105128D+00
MO Center= -3.4D-01, -8.1D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.889406 2 C s 105 -1.378938 4 C s
107 -1.172656 4 C py 101 1.040904 4 C s
13 0.903094 1 C pz 119 0.833663 4 C dxx
157 -0.708367 8 H s 136 -0.675229 6 H s
14 0.631590 1 C s 35 -0.587852 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135855D+00
MO Center= -3.4D-01, -1.1D-01, -9.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.026589 4 C s 41 1.348656 2 C py
42 -1.136596 2 C pz 10 -0.913083 1 C s
182 0.913190 10 H px 39 -0.886254 2 C s
107 0.888598 4 C py 179 -0.884985 10 H px
40 -0.835140 2 C px 43 -0.793285 2 C s
Vector 163 Occ=0.000000D+00 E= 4.147887D+00
MO Center= -1.4D+00, -2.3D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.992140 1 C s 41 -0.942292 2 C py
13 0.934128 1 C pz 12 0.904923 1 C py
40 0.829884 2 C px 28 0.803954 1 C dyz
160 0.758089 8 H py 163 -0.759639 8 H py
151 0.670137 7 H pz 154 -0.664369 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.180477D+00
MO Center= -7.9D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.141957 2 C s 105 -1.776868 4 C s
107 -1.349943 4 C py 10 -1.335577 1 C s
12 1.123446 1 C py 106 1.009912 4 C px
136 -0.914151 6 H s 41 -0.872779 2 C py
119 0.847471 4 C dxx 43 0.734393 2 C s
Vector 165 Occ=0.000000D+00 E= 4.259204D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.904813 2 C s 105 -3.055956 4 C s
136 1.913714 6 H s 126 1.870055 5 H s
121 1.716994 4 C dxz 43 1.621438 2 C s
103 1.475305 4 C py 10 -1.304539 1 C s
11 -1.189006 1 C px 37 1.103538 2 C py
Vector 166 Occ=0.000000D+00 E= 4.292259D+00
MO Center= -1.5D+00, -4.5D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.427868 2 C s 10 2.064042 1 C s
64 -1.834033 3 Cl s 14 1.766613 1 C s
109 -1.752098 4 C s 136 1.377650 6 H s
40 -1.245709 2 C px 119 -1.161952 4 C dxx
156 -1.122254 8 H s 146 -1.101635 7 H s
Vector 167 Occ=0.000000D+00 E= 4.533746D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.379286 2 C s 80 -3.038852 3 Cl s
14 2.226812 1 C s 109 -1.602160 4 C s
177 -1.304994 10 H s 64 1.227499 3 Cl s
6 0.970223 1 C s 46 0.972018 2 C pz
157 -0.908100 8 H s 137 -0.840936 6 H s
Vector 168 Occ=0.000000D+00 E= 4.605271D+00
MO Center= 4.6D-01, 8.9D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.281150 3 Cl s 63 6.878793 3 Cl s
90 -4.368121 3 Cl dxx 93 -4.326250 3 Cl dyy
95 -4.303016 3 Cl dzz 62 -3.722898 3 Cl s
109 3.466820 4 C s 84 -3.235633 3 Cl dxx
87 -3.237450 3 Cl dyy 89 -3.246884 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805468D+00
MO Center= -2.2D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.558619 2 C px 7 1.338965 1 C px
43 -1.295216 2 C s 103 -1.222897 4 C py
40 1.156034 2 C px 64 -1.074421 3 Cl s
37 -0.954835 2 C py 80 0.941075 3 Cl s
6 0.901040 1 C s 24 0.900115 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918581D+00
MO Center= 4.7D-01, -1.7D+00, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.316063 2 C s 110 1.015356 4 C px
127 1.013653 5 H s 137 -0.979216 6 H s
102 -0.974011 4 C px 14 -0.910887 1 C s
114 0.903331 4 C dxy 104 0.810539 4 C pz
109 -0.807774 4 C s 139 -0.735894 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961895D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630889 2 C s 14 -1.793435 1 C s
177 -1.194765 10 H s 37 -1.033019 2 C py
56 0.993792 2 C dyy 38 0.917835 2 C pz
109 -0.915013 4 C s 103 -0.888583 4 C py
178 -0.891221 10 H s 101 -0.879632 4 C s
Vector 172 Occ=0.000000D+00 E= 5.030599D+00
MO Center= -1.7D+00, -6.3D-01, -6.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.397894 1 C pz 166 1.297790 9 H s
22 -1.192610 1 C dyz 64 -0.995604 3 Cl s
55 0.961860 2 C dxz 126 -0.937651 5 H s
176 0.858067 10 H s 80 0.834326 3 Cl s
20 -0.809784 1 C dxz 156 -0.780852 8 H s
Vector 173 Occ=0.000000D+00 E= 5.046577D+00
MO Center= -1.6D+00, -3.1D-02, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.803037 2 C s 109 -2.452662 4 C s
8 1.399534 1 C py 146 -1.262727 7 H s
54 1.079494 2 C dxy 39 -1.009006 2 C s
150 0.903042 7 H py 19 -0.836894 1 C dxy
14 -0.806794 1 C s 9 -0.769630 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662344D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.352294 4 C s 105 5.082050 4 C s
39 4.573585 2 C s 43 -3.380690 2 C s
113 -2.887242 4 C dxx 116 -2.890198 4 C dyy
118 -2.882931 4 C dzz 35 2.530665 2 C s
119 -2.106056 4 C dxx 124 -2.075194 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785643D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.739525 2 C s 6 4.806455 1 C s
10 4.074644 1 C s 35 3.928425 2 C s
105 -3.534632 4 C s 43 -3.152381 2 C s
18 -2.227724 1 C dxx 47 -2.222782 2 C dxx
21 -2.192979 1 C dyy 23 -2.198360 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822693D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.611027 1 C s 39 -6.253197 2 C s
6 4.480755 1 C s 35 -3.301724 2 C s
105 3.138247 4 C s 21 -2.375199 1 C dyy
23 -2.374584 1 C dzz 18 -2.303139 1 C dxx
29 -2.113585 1 C dzz 27 -2.094984 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441432D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023558 3 Cl s 63 4.807159 3 Cl s
61 -3.154019 3 Cl s 84 -2.580413 3 Cl dxx
87 -2.582831 3 Cl dyy 89 -2.582568 3 Cl dzz
90 -2.009281 3 Cl dxx 93 -1.995446 3 Cl dyy
95 -1.996247 3 Cl dzz 80 -1.474257 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613402D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.545618 3 Cl pz 67 -2.523799 3 Cl pz
69 2.336575 3 Cl py 66 2.316461 3 Cl py
43 -1.824357 2 C s 73 1.814067 3 Cl pz
72 -1.663101 3 Cl py 109 1.189212 4 C s
76 -0.993110 3 Cl pz 75 0.908975 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615596D+01
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.245885 3 Cl px 65 3.218556 3 Cl px
71 -2.314286 3 Cl px 74 1.267917 3 Cl px
70 -0.894383 3 Cl pz 67 -0.887004 3 Cl pz
69 -0.795488 3 Cl py 66 -0.788947 3 Cl py
73 0.639691 3 Cl pz 77 -0.592758 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722166D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496785 3 Cl py 69 2.493079 3 Cl py
67 2.230005 3 Cl pz 70 2.226549 3 Cl pz
39 1.999173 2 C s 72 -1.937856 3 Cl py
73 -1.733227 3 Cl pz 75 1.402021 3 Cl py
43 -1.387330 2 C s 76 1.261258 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457213D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.174744 4 C s 101 5.683259 4 C s
39 5.063391 2 C s 97 -4.056591 4 C s
43 -3.415481 2 C s 116 -2.458364 4 C dyy
118 -2.452887 4 C dzz 113 -2.425365 4 C dxx
96 2.306860 4 C s 14 2.271146 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496424D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.241117 1 C s 6 5.425875 1 C s
39 4.385224 2 C s 2 -4.067822 1 C s
105 -3.049344 4 C s 18 -2.488891 1 C dxx
24 -2.482494 1 C dxx 21 -2.455306 1 C dyy
23 -2.465271 1 C dzz 27 -2.386816 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535491D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.237050 2 C s 10 -5.723357 1 C s
105 -4.531651 4 C s 35 3.960945 2 C s
31 -3.828270 2 C s 43 -3.631172 2 C s
58 -2.954186 2 C dzz 56 -2.835310 2 C dyy
53 -2.818202 2 C dxx 109 2.642943 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764396 3 Cl s
59 -1.555375 3 Cl s 64 1.153233 3 Cl s
63 1.091681 3 Cl s 62 0.778569 3 Cl s
84 -0.619354 3 Cl dxx 87 -0.619900 3 Cl dyy
89 -0.619804 3 Cl dzz 90 -0.455867 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061626D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453220 2 C s
39 0.072318 2 C s 43 -0.026571 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056303D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452748 4 C s
105 0.052676 4 C s 101 0.034190 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054746D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453584 1 C s
10 0.052782 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794157D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025672 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517380D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900265 3 Cl pz 66 0.731043 3 Cl py
65 0.433524 3 Cl px 70 0.244030 3 Cl pz
69 0.198170 3 Cl py 68 0.117514 3 Cl px
73 0.033633 3 Cl pz 72 0.027682 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512608D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933240 3 Cl px 67 -0.735152 3 Cl pz
66 0.351915 3 Cl py 68 0.252870 3 Cl px
70 -0.199193 3 Cl pz 69 0.095356 3 Cl py
71 0.033654 3 Cl px 73 -0.026539 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512316D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935694 3 Cl py 65 -0.690078 3 Cl px
67 -0.428097 3 Cl pz 69 0.253533 3 Cl py
68 -0.186977 3 Cl px 70 -0.115990 3 Cl pz
72 0.034107 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.563502D-01
MO Center= 4.1D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427687 3 Cl s 35 0.321173 2 C s
62 -0.250385 3 Cl s 6 0.161259 1 C s
64 0.143554 3 Cl s 61 -0.130616 3 Cl s
101 0.129136 4 C s 31 -0.111016 2 C s
80 0.094954 3 Cl s 105 0.074211 4 C s
Vector 10 Occ=1.000000D+00 E=-8.473214D-01
MO Center= -2.4D-01, 1.6D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487215 3 Cl s 62 -0.285061 3 Cl s
6 -0.271195 1 C s 64 0.200987 3 Cl s
35 -0.173332 2 C s 61 -0.148733 3 Cl s
101 -0.124096 4 C s 2 0.095903 1 C s
80 0.087180 3 Cl s 10 -0.078602 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745557D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321202 4 C s 6 0.299019 1 C s
105 -0.152221 4 C s 35 -0.122692 2 C s
10 0.119187 1 C s 97 0.117751 4 C s
63 0.110368 3 Cl s 2 -0.105738 1 C s
36 -0.098328 2 C px 96 0.077693 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626771D-01
MO Center= 8.3D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306193 2 C s 101 -0.233938 4 C s
63 -0.142531 3 Cl s 6 -0.131248 1 C s
105 -0.119825 4 C s 176 0.115271 10 H s
126 -0.110625 5 H s 175 0.109771 10 H s
31 -0.094296 2 C s 125 -0.093188 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567504D-01
MO Center= -5.5D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220113 2 C s 136 0.166364 6 H s
102 0.164108 4 C px 38 -0.150129 2 C pz
98 0.119340 4 C px 135 0.116428 6 H s
9 -0.108778 1 C pz 42 -0.107540 2 C pz
146 0.099343 7 H s 176 0.099573 10 H s
Vector 14 Occ=1.000000D+00 E=-5.174801D-01
MO Center= -7.9D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192164 1 C py 166 -0.168404 9 H s
37 0.156674 2 C py 4 0.131341 1 C py
64 -0.125225 3 Cl s 165 -0.124705 9 H s
74 -0.123845 3 Cl px 76 -0.121187 3 Cl pz
12 0.120156 1 C py 9 0.109402 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.017669D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176655 5 H s 156 -0.149824 8 H s
36 -0.147024 2 C px 103 -0.147220 4 C py
9 -0.138854 1 C pz 7 0.125190 1 C px
125 0.125238 5 H s 75 0.117867 3 Cl py
155 -0.105142 8 H s 38 -0.104289 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.483735D-01
MO Center= -2.0D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200458 2 C px 7 0.185823 1 C px
40 -0.159463 2 C px 102 0.158054 4 C px
136 0.153594 6 H s 32 -0.129115 2 C px
106 0.127117 4 C px 3 0.123944 1 C px
146 -0.119594 7 H s 135 0.115624 6 H s
Vector 17 Occ=1.000000D+00 E=-4.443797D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.167714 8 H s 43 -0.156121 2 C s
8 0.154379 1 C py 9 -0.145967 1 C pz
146 0.137968 7 H s 37 -0.137093 2 C py
76 0.135722 3 Cl pz 12 0.124557 1 C py
155 -0.124234 8 H s 176 -0.118904 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251036D-01
MO Center= -4.1D-01, 1.7D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.246232 3 Cl py 76 0.198764 3 Cl pz
66 -0.157339 3 Cl py 166 -0.156182 9 H s
38 -0.144163 2 C pz 64 0.133871 3 Cl s
42 -0.131662 2 C pz 37 -0.130118 2 C py
9 0.127849 1 C pz 67 -0.127142 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587495D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.333436 3 Cl py 74 0.315712 3 Cl px
76 0.273776 3 Cl pz 78 -0.235473 3 Cl py
77 0.220472 3 Cl px 66 0.204319 3 Cl py
43 -0.202838 2 C s 65 -0.193735 3 Cl px
79 0.187957 3 Cl pz 67 -0.168407 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556129D-01
MO Center= 3.7D-01, 8.0D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.414689 3 Cl px 76 -0.301615 3 Cl pz
77 0.289046 3 Cl px 65 -0.254624 3 Cl px
79 -0.214197 3 Cl pz 71 0.193695 3 Cl px
67 0.184771 3 Cl pz 75 0.142126 3 Cl py
73 -0.140444 3 Cl pz 176 -0.131807 10 H s
Vector 21 Occ=0.000000D+00 E=-5.742541D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.804194 2 C s 109 -0.753960 4 C s
80 -0.706631 3 Cl s 105 -0.564657 4 C s
46 0.444798 2 C pz 110 0.336373 4 C px
108 0.330638 4 C pz 39 0.322411 2 C s
112 0.220781 4 C pz 127 0.217581 5 H s
Vector 22 Occ=0.000000D+00 E=-9.713460D-04
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.832827 1 C s 43 -2.162685 2 C s
109 1.831758 4 C s 178 -1.334757 10 H s
168 -1.260860 9 H s 148 -1.037150 7 H s
44 0.858948 2 C px 138 -0.812047 6 H s
158 -0.806194 8 H s 46 -0.761940 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.613680D-02
MO Center= -5.3D-01, -8.9D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.264041 2 C s 14 -4.287197 1 C s
178 -3.138159 10 H s 158 1.699866 8 H s
128 1.540756 5 H s 138 -1.011281 6 H s
45 0.742533 2 C py 168 0.696112 9 H s
46 -0.690137 2 C pz 109 -0.590315 4 C s
Vector 24 Occ=0.000000D+00 E= 1.870819D-02
MO Center= 6.9D-02, -1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.293902 1 C s 138 2.517817 6 H s
148 -2.146576 7 H s 43 -1.916638 2 C s
128 1.421029 5 H s 109 -1.286994 4 C s
178 -0.996673 10 H s 110 -0.989369 4 C px
46 -0.849262 2 C pz 16 0.635479 1 C py
Vector 25 Occ=0.000000D+00 E= 3.296504D-02
MO Center= -1.7D+00, -8.6D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.972451 9 H s 43 2.196431 2 C s
158 -2.153978 8 H s 148 -2.083234 7 H s
80 -1.534735 3 Cl s 109 1.102850 4 C s
17 0.994629 1 C pz 16 0.954521 1 C py
45 0.667316 2 C py 46 0.448940 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.237676D-02
MO Center= -8.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.114774 2 C s 138 4.495042 6 H s
14 -4.277806 1 C s 109 -4.138848 4 C s
178 -3.758546 10 H s 128 -3.449304 5 H s
148 2.513438 7 H s 110 -1.911747 4 C px
111 -1.561161 4 C py 112 1.552754 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.075433D-02
MO Center= -1.2D+00, -9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.581104 2 C s 109 -4.526156 4 C s
128 4.497139 5 H s 158 -4.424162 8 H s
148 4.061964 7 H s 138 -3.506986 6 H s
110 3.097433 4 C px 16 -2.041116 1 C py
46 1.390030 2 C pz 168 -1.189149 9 H s
Vector 28 Occ=0.000000D+00 E= 5.268461D-02
MO Center= 4.0D-01, 8.8D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.414076 1 C s 109 4.124591 4 C s
43 -3.943379 2 C s 80 -3.697002 3 Cl s
45 2.161561 2 C py 46 2.031727 2 C pz
82 1.577691 3 Cl py 44 1.513562 2 C px
168 -1.407152 9 H s 83 1.357326 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.345139D-02
MO Center= 2.8D-01, -4.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.572770 2 C s 109 -11.983284 4 C s
14 -8.538728 1 C s 46 3.851656 2 C pz
178 3.764974 10 H s 168 -3.460324 9 H s
15 -3.249261 1 C px 45 -2.729191 2 C py
111 -2.627670 4 C py 44 -2.481598 2 C px
Vector 30 Occ=0.000000D+00 E= 8.304636D-02
MO Center= -2.9D-01, -4.8D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.150211 3 Cl s 45 -3.730517 2 C py
158 2.616298 8 H s 109 -1.943686 4 C s
128 -1.829243 5 H s 111 -1.648458 4 C py
46 -1.580326 2 C pz 16 1.483284 1 C py
15 1.082499 1 C px 81 -1.051218 3 Cl px
Vector 31 Occ=0.000000D+00 E= 8.945290D-02
MO Center= -2.4D-01, -5.5D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.879475 2 C s 14 -12.751213 1 C s
109 -10.995352 4 C s 44 -4.131535 2 C px
15 -3.993376 1 C px 45 -3.455189 2 C py
178 3.218064 10 H s 46 3.137782 2 C pz
110 3.096279 4 C px 80 -2.873035 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.083467D-01
MO Center= -4.1D-01, -1.7D-02, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.714517 2 C s 109 -9.992718 4 C s
45 -5.076173 2 C py 158 -3.456007 8 H s
168 3.212408 9 H s 17 2.933115 1 C pz
44 2.452764 2 C px 138 -2.303081 6 H s
128 1.935252 5 H s 111 -1.856105 4 C py
Vector 33 Occ=0.000000D+00 E= 1.102782D-01
MO Center= 3.1D-01, -4.9D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.144264 2 C s 128 -4.266904 5 H s
14 -3.140902 1 C s 111 -3.082346 4 C py
109 2.163237 4 C s 112 1.866872 4 C pz
148 -1.526852 7 H s 44 -1.512368 2 C px
168 1.325265 9 H s 138 -1.298429 6 H s
Vector 34 Occ=0.000000D+00 E= 1.146842D-01
MO Center= -5.9D-01, -8.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.684599 4 C s 14 -7.609387 1 C s
43 -7.545672 2 C s 44 -7.130506 2 C px
46 -4.919542 2 C pz 15 -4.749916 1 C px
80 4.171083 3 Cl s 111 4.165159 4 C py
45 3.636153 2 C py 168 -2.931524 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279481D-01
MO Center= 1.7D-01, 7.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.811989 4 C s 14 -9.797061 1 C s
45 6.394964 2 C py 158 -3.215125 8 H s
16 -3.186508 1 C py 44 -3.169155 2 C px
46 -3.107149 2 C pz 15 -3.043014 1 C px
111 2.683935 4 C py 17 2.229048 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307447D-01
MO Center= 2.8D-01, -3.3D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.499363 1 C s 44 11.988042 2 C px
43 -10.184980 2 C s 111 -5.792738 4 C py
128 -5.791433 5 H s 109 -5.501969 4 C s
15 5.473154 1 C px 112 3.036672 4 C pz
110 -2.739133 4 C px 148 -1.536401 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361652D-01
MO Center= -3.1D-01, 1.6D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.354964 2 C s 80 -9.520424 3 Cl s
14 -6.531060 1 C s 46 5.298191 2 C pz
109 -5.160336 4 C s 15 -4.392969 1 C px
17 -3.185442 1 C pz 148 -3.116260 7 H s
45 2.699900 2 C py 178 -2.675811 10 H s
Vector 38 Occ=0.000000D+00 E= 1.386871D-01
MO Center= -6.5D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.028301 1 C s 43 -9.594104 2 C s
44 5.351208 2 C px 109 -4.245398 4 C s
46 -3.582202 2 C pz 80 3.362745 3 Cl s
45 -3.295181 2 C py 168 -2.913193 9 H s
112 2.589451 4 C pz 15 2.567612 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481972D-01
MO Center= 1.6D-02, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.055110 2 C s 110 5.609599 4 C px
138 -5.338180 6 H s 109 -5.271175 4 C s
178 -4.902607 10 H s 148 3.694713 7 H s
15 3.432888 1 C px 158 2.858041 8 H s
44 2.481204 2 C px 16 -2.412109 1 C py
Vector 40 Occ=0.000000D+00 E= 1.510694D-01
MO Center= 3.2D-01, -9.9D-01, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.274846 2 C pz 178 5.527045 10 H s
138 -5.144666 6 H s 17 -4.066968 1 C pz
109 3.832743 4 C s 158 3.479749 8 H s
80 -3.313217 3 Cl s 110 3.059232 4 C px
105 -2.687503 4 C s 168 -2.694787 9 H s
Vector 41 Occ=0.000000D+00 E= 1.598401D-01
MO Center= -4.7D-01, -1.5D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.667123 4 C s 43 -15.400938 2 C s
14 -7.908936 1 C s 148 -6.076400 7 H s
111 5.392112 4 C py 16 4.723139 1 C py
44 -4.018942 2 C px 110 -3.478517 4 C px
45 3.247153 2 C py 80 3.024706 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.662057D-01
MO Center= -1.0D-01, -9.1D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.299100 2 C s 14 -18.134242 1 C s
138 9.341275 6 H s 109 -9.252289 4 C s
128 -8.347674 5 H s 110 -7.812425 4 C px
112 5.925509 4 C pz 178 -5.865234 10 H s
158 3.794106 8 H s 46 -3.648244 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.831736D-01
MO Center= -8.2D-01, -6.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.589555 2 C s 109 -27.028065 4 C s
14 -24.342312 1 C s 44 -8.469158 2 C px
46 7.846434 2 C pz 110 7.756752 4 C px
80 -6.596720 3 Cl s 45 -5.628239 2 C py
148 4.851608 7 H s 158 -4.707741 8 H s
Vector 44 Occ=0.000000D+00 E= 1.872180D-01
MO Center= -9.7D-01, -8.4D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.762735 4 C s 80 -7.758651 3 Cl s
168 7.351629 9 H s 14 -7.300418 1 C s
43 5.406207 2 C s 16 4.055554 1 C py
45 3.881207 2 C py 148 -3.731523 7 H s
105 -3.538009 4 C s 17 3.468656 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.174259D-01
MO Center= -9.5D-01, -2.8D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.966272 4 C s 43 -6.607115 2 C s
45 5.417930 2 C py 178 -4.469401 10 H s
46 -3.952231 2 C pz 14 3.208398 1 C s
111 2.776906 4 C py 147 -2.615883 7 H s
158 -2.365577 8 H s 177 -2.174284 10 H s
Vector 46 Occ=0.000000D+00 E= 2.323899D-01
MO Center= -7.0D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.247298 1 C s 43 -14.260002 2 C s
44 7.901298 2 C px 15 4.273821 1 C px
127 -3.536223 5 H s 110 -2.822486 4 C px
105 2.506534 4 C s 109 2.091349 4 C s
112 1.942892 4 C pz 128 -1.705051 5 H s
Vector 47 Occ=0.000000D+00 E= 2.395955D-01
MO Center= -6.5D-01, -4.1D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.239639 4 C s 43 -12.864785 2 C s
80 -12.888887 3 Cl s 45 9.276171 2 C py
111 4.479595 4 C py 110 -4.355236 4 C px
14 4.208720 1 C s 64 3.115530 3 Cl s
167 3.006348 9 H s 147 -2.912065 7 H s
Vector 48 Occ=0.000000D+00 E= 2.503997D-01
MO Center= 1.5D-01, -3.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.077924 2 C s 80 -19.589284 3 Cl s
14 -9.838842 1 C s 46 7.989520 2 C pz
109 -4.637475 4 C s 82 4.275047 3 Cl py
110 3.822390 4 C px 137 -3.667072 6 H s
83 3.502320 3 Cl pz 138 -3.233384 6 H s
Vector 49 Occ=0.000000D+00 E= 2.888890D-01
MO Center= 3.1D-01, -6.8D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.269414 2 C s 14 -12.607218 1 C s
109 -12.251994 4 C s 177 -5.165072 10 H s
44 5.069748 2 C px 110 -4.769376 4 C px
178 -4.685656 10 H s 111 -4.053790 4 C py
112 4.027301 4 C pz 138 3.849574 6 H s
Vector 50 Occ=0.000000D+00 E= 3.005101D-01
MO Center= -8.1D-01, -5.1D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.849205 1 C s 43 -9.160689 2 C s
10 8.997061 1 C s 39 -7.797439 2 C s
109 5.101031 4 C s 147 -4.097284 7 H s
148 -3.949132 7 H s 127 -3.212317 5 H s
157 -3.200281 8 H s 80 -3.167712 3 Cl s
Vector 51 Occ=0.000000D+00 E= 3.119141D-01
MO Center= 2.6D-02, -6.8D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.543849 1 C s 109 -8.679248 4 C s
110 6.102229 4 C px 39 -5.943272 2 C s
46 5.817564 2 C pz 105 4.989534 4 C s
15 4.497709 1 C px 138 -4.407987 6 H s
45 -4.236422 2 C py 178 3.768745 10 H s
Vector 52 Occ=0.000000D+00 E= 3.357135D-01
MO Center= -7.0D-01, -4.2D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.191201 2 C s 109 -24.647876 4 C s
80 -18.625127 3 Cl s 46 8.024692 2 C pz
157 -5.671804 8 H s 177 -5.431940 10 H s
111 -5.073332 4 C py 14 5.014252 1 C s
110 5.035522 4 C px 167 -3.798581 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155789D-01
MO Center= -6.4D-01, -3.5D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.059132 1 C s 105 -6.597855 4 C s
14 4.751586 1 C s 6 -2.505177 1 C s
167 -2.482812 9 H s 44 2.454462 2 C px
43 -2.330821 2 C s 101 2.254671 4 C s
39 2.073104 2 C s 157 -1.823954 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241583D-01
MO Center= 2.2D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.895521 2 C s 105 -6.817376 4 C s
109 -6.308069 4 C s 14 -5.458977 1 C s
80 -4.189530 3 Cl s 10 -3.483887 1 C s
45 -2.610516 2 C py 101 2.536156 4 C s
46 2.442932 2 C pz 39 -2.427172 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418857D-01
MO Center= -5.6D-01, 1.9D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.925712 2 C s 109 -5.982257 4 C s
46 5.310627 2 C pz 105 -4.235971 4 C s
110 3.879719 4 C px 10 -3.690136 1 C s
178 3.636047 10 H s 44 -3.569546 2 C px
80 -3.542641 3 Cl s 39 3.276495 2 C s
Vector 56 Occ=0.000000D+00 E= 4.511867D-01
MO Center= -2.8D-01, -7.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.060266 1 C s 43 4.487972 2 C s
128 4.265055 5 H s 110 3.688178 4 C px
80 -3.392649 3 Cl s 138 -3.303108 6 H s
147 -2.903993 7 H s 112 -2.595390 4 C pz
39 -2.336286 2 C s 14 2.204480 1 C s
Vector 57 Occ=0.000000D+00 E= 4.620198D-01
MO Center= 2.9D-01, -7.1D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.496522 4 C s 43 -7.930714 2 C s
105 -5.721557 4 C s 39 4.903616 2 C s
45 3.363272 2 C py 64 -2.997531 3 Cl s
80 -2.300468 3 Cl s 111 2.183851 4 C py
101 2.094790 4 C s 148 -2.083057 7 H s
Vector 58 Occ=0.000000D+00 E= 4.803409D-01
MO Center= -1.6D-01, -2.7D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.403992 4 C s 39 -5.295499 2 C s
10 4.992287 1 C s 43 -3.255765 2 C s
109 -2.853619 4 C s 64 2.526178 3 Cl s
46 2.232311 2 C pz 17 -2.150967 1 C pz
128 2.013338 5 H s 101 -1.921209 4 C s
Vector 59 Occ=0.000000D+00 E= 4.942109D-01
MO Center= 3.7D-02, 1.7D-01, -7.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.313778 4 C s 10 6.543783 1 C s
43 -5.074457 2 C s 14 -3.638983 1 C s
80 3.331901 3 Cl s 39 -2.733894 2 C s
44 -2.186272 2 C px 6 -1.845592 1 C s
46 -1.739662 2 C pz 45 1.675555 2 C py
Vector 60 Occ=0.000000D+00 E= 4.993143D-01
MO Center= 3.1D-01, 7.9D-01, 5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.497745 2 C s 10 -3.981740 1 C s
14 3.567744 1 C s 44 2.319688 2 C px
105 -2.014389 4 C s 77 -1.838960 3 Cl px
138 -1.748952 6 H s 15 1.705395 1 C px
43 -1.392411 2 C s 35 -1.293233 2 C s
Vector 61 Occ=0.000000D+00 E= 5.094079D-01
MO Center= -2.3D-01, 8.8D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.254261 2 C s 14 -11.688552 1 C s
10 9.068813 1 C s 39 -8.814326 2 C s
46 6.798797 2 C pz 109 -5.503478 4 C s
80 -5.379096 3 Cl s 44 -4.704248 2 C px
178 3.610747 10 H s 105 -2.682115 4 C s
Vector 62 Occ=0.000000D+00 E= 5.257545D-01
MO Center= -7.3D-02, -5.3D-02, -7.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.354184 2 C s 14 -11.772426 1 C s
80 -5.354927 3 Cl s 105 -2.695445 4 C s
44 -2.527338 2 C px 64 2.362289 3 Cl s
168 2.274187 9 H s 177 -2.239697 10 H s
178 -2.199775 10 H s 15 -2.175501 1 C px
Vector 63 Occ=0.000000D+00 E= 5.350780D-01
MO Center= 2.6D-01, -5.2D-01, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.647085 2 C s 39 -9.600830 2 C s
109 -4.515627 4 C s 35 2.584844 2 C s
111 -2.398672 4 C py 45 -2.024928 2 C py
107 1.933727 4 C py 46 1.922837 2 C pz
44 1.484494 2 C px 58 1.335637 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.465157D-01
MO Center= 1.5D-01, -8.2D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.731087 4 C s 109 -6.438502 4 C s
43 4.243882 2 C s 39 -3.733811 2 C s
64 -2.453484 3 Cl s 101 -2.356915 4 C s
45 -2.144971 2 C py 138 2.046735 6 H s
122 -1.424950 4 C dyy 127 -1.415210 5 H s
Vector 65 Occ=0.000000D+00 E= 5.544023D-01
MO Center= -3.5D-01, -3.2D-01, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.027649 2 C s 10 -7.194532 1 C s
43 4.205303 2 C s 177 -3.225428 10 H s
14 3.012661 1 C s 35 -2.744901 2 C s
80 -2.681430 3 Cl s 6 2.093679 1 C s
109 -2.099913 4 C s 158 -2.083767 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709819D-01
MO Center= -3.7D-01, -7.6D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.288858 2 C s 43 -8.427052 2 C s
105 -6.889714 4 C s 80 4.956544 3 Cl s
109 3.676790 4 C s 110 -3.294910 4 C px
46 -3.078404 2 C pz 10 -2.817370 1 C s
35 -2.589810 2 C s 64 -2.363828 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.763181D-01
MO Center= -9.5D-01, -7.4D-01, -8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.601556 1 C s 10 7.477242 1 C s
167 -3.809450 9 H s 43 -3.509636 2 C s
105 3.338976 4 C s 80 -3.242925 3 Cl s
6 -2.528456 1 C s 13 -2.522223 1 C pz
44 2.375795 2 C px 127 -2.267520 5 H s
Vector 68 Occ=0.000000D+00 E= 5.911887D-01
MO Center= -1.1D+00, -1.2D-01, -5.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.045319 1 C s 147 -3.413093 7 H s
44 2.530637 2 C px 11 -2.403782 1 C px
12 2.258224 1 C py 128 -2.110253 5 H s
137 2.000871 6 H s 6 -1.952398 1 C s
148 1.951569 7 H s 110 -1.926947 4 C px
Vector 69 Occ=0.000000D+00 E= 6.040849D-01
MO Center= 1.1D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.400409 2 C s 14 -5.764933 1 C s
80 -4.398381 3 Cl s 105 -3.915391 4 C s
177 -2.466131 10 H s 39 2.079780 2 C s
41 1.911176 2 C py 148 -1.737908 7 H s
109 -1.490320 4 C s 12 -1.478490 1 C py
Vector 70 Occ=0.000000D+00 E= 6.148798D-01
MO Center= -1.2D+00, -5.4D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.446543 2 C s 80 -4.730726 3 Cl s
11 -3.626674 1 C px 105 -3.357993 4 C s
157 -3.106963 8 H s 43 2.869424 2 C s
14 2.793506 1 C s 35 -2.760931 2 C s
15 2.405515 1 C px 158 2.414880 8 H s
Vector 71 Occ=0.000000D+00 E= 6.199505D-01
MO Center= -7.7D-02, -2.9D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.450219 1 C s 105 4.196295 4 C s
80 -3.745874 3 Cl s 44 3.157889 2 C px
109 3.139786 4 C s 43 -3.079655 2 C s
41 2.047393 2 C py 64 1.796555 3 Cl s
137 -1.797031 6 H s 127 -1.590348 5 H s
Vector 72 Occ=0.000000D+00 E= 6.225582D-01
MO Center= -2.5D-01, -2.9D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.062872 2 C s 109 -10.379910 4 C s
10 -4.522622 1 C s 39 4.411959 2 C s
64 -4.217466 3 Cl s 14 -3.322703 1 C s
110 2.770826 4 C px 45 -2.392192 2 C py
167 -2.203783 9 H s 46 2.095074 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.406478D-01
MO Center= 2.0D-01, -7.0D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.707493 2 C s 14 -16.087013 1 C s
39 10.043810 2 C s 109 -8.368182 4 C s
10 -6.535086 1 C s 177 -5.296983 10 H s
64 -4.997733 3 Cl s 105 -3.396209 4 C s
15 -3.177768 1 C px 178 -2.522846 10 H s
Vector 74 Occ=0.000000D+00 E= 6.662857D-01
MO Center= -4.0D-01, -3.1D-01, 6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.515436 2 C s 109 -15.473429 4 C s
10 8.743530 1 C s 64 -7.614077 3 Cl s
157 -4.934797 8 H s 110 3.927484 4 C px
45 -3.405835 2 C py 46 3.199683 2 C pz
167 -3.200153 9 H s 63 2.762465 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.776526D-01
MO Center= 2.1D-01, -1.1D+00, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.660016 1 C s 43 -6.357928 2 C s
80 4.320244 3 Cl s 137 3.881515 6 H s
44 3.591547 2 C px 46 -3.344427 2 C pz
64 -3.225385 3 Cl s 127 -3.053398 5 H s
110 -3.025713 4 C px 106 -2.903540 4 C px
Vector 76 Occ=0.000000D+00 E= 6.952961D-01
MO Center= 1.6D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.138229 2 C s 105 -10.497524 4 C s
109 8.773388 4 C s 80 -7.934500 3 Cl s
10 5.428545 1 C s 107 -5.224386 4 C py
41 -4.412276 2 C py 45 4.293483 2 C py
40 3.483170 2 C px 43 2.834692 2 C s
Vector 77 Occ=0.000000D+00 E= 7.322188D-01
MO Center= -2.9D-01, -4.1D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.079076 2 C s 80 -11.252211 3 Cl s
109 -10.671175 4 C s 39 -8.331400 2 C s
64 4.774372 3 Cl s 46 4.685821 2 C pz
14 4.282589 1 C s 157 -3.330650 8 H s
35 3.310531 2 C s 105 3.322293 4 C s
Vector 78 Occ=0.000000D+00 E= 7.417912D-01
MO Center= -4.9D-01, -6.2D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.321439 2 C s 39 -15.451636 2 C s
14 -11.035296 1 C s 10 10.606362 1 C s
109 -8.038364 4 C s 40 4.288462 2 C px
35 4.083820 2 C s 105 3.213610 4 C s
11 3.177049 1 C px 58 2.521574 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.949877D-01
MO Center= -1.3D-01, -8.7D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.323283 2 C s 39 10.352675 2 C s
14 8.822561 1 C s 10 -4.782680 1 C s
105 -3.785406 4 C s 35 -2.864356 2 C s
80 2.262470 3 Cl s 109 2.205537 4 C s
110 2.178325 4 C px 11 -1.987621 1 C px
Vector 80 Occ=0.000000D+00 E= 8.058684D-01
MO Center= -3.6D-01, -6.4D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.684255 1 C s 106 -2.471360 4 C px
109 2.356568 4 C s 12 2.188221 1 C py
39 2.100876 2 C s 136 1.938518 6 H s
43 -1.783330 2 C s 40 1.713069 2 C px
105 -1.614738 4 C s 147 -1.591457 7 H s
Vector 81 Occ=0.000000D+00 E= 8.573628D-01
MO Center= -4.7D-01, -4.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.137973 1 C s 39 -4.751993 2 C s
14 -4.576229 1 C s 105 -3.337437 4 C s
64 2.448324 3 Cl s 43 2.345845 2 C s
109 2.216269 4 C s 6 -1.865293 1 C s
11 1.641353 1 C px 110 -1.368926 4 C px
Vector 82 Occ=0.000000D+00 E= 8.734612D-01
MO Center= 1.3D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.043815 2 C s 64 7.544974 3 Cl s
39 -5.574168 2 C s 80 -5.041860 3 Cl s
63 -2.821905 3 Cl s 105 -2.070358 4 C s
90 -1.750153 3 Cl dxx 93 -1.507036 3 Cl dyy
35 1.453413 2 C s 82 1.447970 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.122735D-01
MO Center= -1.9D-01, -8.5D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.824169 2 C s 106 1.752285 4 C px
136 -1.473918 6 H s 40 -1.441635 2 C px
44 1.402233 2 C px 80 -1.354952 3 Cl s
110 -1.320444 4 C px 128 -1.176260 5 H s
108 -1.162316 4 C pz 14 1.107944 1 C s
Vector 84 Occ=0.000000D+00 E= 9.564642D-01
MO Center= -5.1D-01, -9.6D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.605153 1 C s 109 2.223527 4 C s
106 -2.049641 4 C px 40 2.001942 2 C px
43 -1.976559 2 C s 39 -1.876500 2 C s
136 1.157217 6 H s 44 -1.064161 2 C px
14 -0.995478 1 C s 11 0.821145 1 C px
Vector 85 Occ=0.000000D+00 E= 9.711875D-01
MO Center= 3.3D-01, -1.2D+00, -3.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.729422 2 C s 109 -6.037319 4 C s
10 -3.955180 1 C s 105 3.838078 4 C s
39 -3.184460 2 C s 42 -3.196588 2 C pz
64 2.746270 3 Cl s 80 -2.686145 3 Cl s
46 1.526379 2 C pz 41 1.490182 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011738D+00
MO Center= -5.1D-01, -3.9D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.237640 2 C pz 39 3.865329 2 C s
40 -3.221580 2 C px 41 -2.898606 2 C py
105 -2.676606 4 C s 176 2.492802 10 H s
177 2.083333 10 H s 106 1.945859 4 C px
13 -1.732851 1 C pz 11 -1.711795 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044204D+00
MO Center= -4.0D-01, -7.2D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.645195 2 C s 43 3.644619 2 C s
64 -3.530907 3 Cl s 10 3.424296 1 C s
105 2.862039 4 C s 14 -2.158236 1 C s
46 2.148210 2 C pz 41 2.122885 2 C py
110 1.756286 4 C px 6 -1.540700 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058253D+00
MO Center= 3.9D-02, -5.9D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.636622 2 C s 64 -6.106629 3 Cl s
14 2.869265 1 C s 35 -2.253075 2 C s
63 2.029351 3 Cl s 109 1.817037 4 C s
43 -1.646764 2 C s 58 -1.651333 2 C dzz
177 -1.489685 10 H s 78 1.366957 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.087246D+00
MO Center= -7.4D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.473217 4 C s 43 5.354930 2 C s
39 4.091036 2 C s 109 -1.962597 4 C s
12 -1.878995 1 C py 107 -1.812332 4 C py
101 1.624262 4 C s 14 -1.525995 1 C s
80 -1.529632 3 Cl s 146 1.306489 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108489D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.674230 4 C s 41 -2.482316 2 C py
14 -2.324153 1 C s 12 1.886446 1 C py
64 -1.886405 3 Cl s 105 -1.854054 4 C s
40 1.824823 2 C px 39 1.623196 2 C s
146 -1.376080 7 H s 10 1.337251 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159165D+00
MO Center= -9.3D-01, -3.8D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.853226 1 C pz 42 -3.742728 2 C pz
10 3.531427 1 C s 43 -2.510733 2 C s
41 -2.127462 2 C py 39 -2.065755 2 C s
166 1.707138 9 H s 12 1.629119 1 C py
6 -1.610803 1 C s 64 1.575747 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186523D+00
MO Center= -9.7D-01, -3.5D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162802 2 C s 39 7.070749 2 C s
14 -4.645338 1 C s 10 -4.431225 1 C s
64 -3.704991 3 Cl s 105 -2.991270 4 C s
44 -2.480100 2 C px 109 -2.410745 4 C s
27 2.132720 1 C dyy 6 2.066440 1 C s
Vector 93 Occ=0.000000D+00 E= 1.199623D+00
MO Center= -5.2D-01, -8.0D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.783117 2 C s 109 -4.356481 4 C s
41 3.884025 2 C py 105 -3.362051 4 C s
64 -3.152010 3 Cl s 46 2.952919 2 C pz
101 2.929168 4 C s 10 -2.823550 1 C s
119 2.552671 4 C dxx 80 -2.467616 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.217231D+00
MO Center= -2.0D-01, -8.0D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.405848 2 C s 14 -3.871221 1 C s
39 -3.311871 2 C s 10 2.349415 1 C s
42 -2.322921 2 C pz 109 -1.982817 4 C s
105 -1.970358 4 C s 101 1.888052 4 C s
64 1.676268 3 Cl s 35 1.664167 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237439D+00
MO Center= -4.8D-01, -7.3D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.941491 4 C s 101 -3.803718 4 C s
43 -3.487396 2 C s 10 -2.955107 1 C s
119 -2.754598 4 C dxx 124 -2.667333 4 C dzz
46 -2.582571 2 C pz 122 -1.669594 4 C dyy
12 -1.636601 1 C py 6 1.625348 1 C s
Vector 96 Occ=0.000000D+00 E= 1.267658D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.696541 2 C s 105 -10.015755 4 C s
39 9.875650 2 C s 14 -4.369493 1 C s
107 -4.044815 4 C py 10 -3.741718 1 C s
64 -2.547198 3 Cl s 101 2.499023 4 C s
80 -2.379591 3 Cl s 42 2.298368 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285236D+00
MO Center= -6.9D-01, -6.7D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.082326 1 C s 105 -3.787647 4 C s
11 3.764194 1 C px 109 3.523952 4 C s
6 -3.284445 1 C s 29 -3.067934 1 C dzz
40 2.794195 2 C px 27 -2.406742 1 C dyy
43 -1.936297 2 C s 157 -1.795777 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319417D+00
MO Center= -3.5D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.635503 2 C s 40 4.333670 2 C px
10 3.260459 1 C s 109 3.265858 4 C s
11 2.488641 1 C px 24 2.035170 1 C dxx
107 -1.788027 4 C py 127 -1.781635 5 H s
110 -1.736015 4 C px 105 -1.582870 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340838D+00
MO Center= -9.0D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.296776 4 C s 109 -4.604080 4 C s
41 3.848441 2 C py 39 -3.543608 2 C s
10 -3.162125 1 C s 107 2.453117 4 C py
106 -2.238217 4 C px 64 -2.163603 3 Cl s
45 -2.077736 2 C py 28 1.817309 1 C dyz
Vector 100 Occ=0.000000D+00 E= 1.345237D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.735845 2 C s 39 -6.420960 2 C s
109 -4.504848 4 C s 14 -4.246786 1 C s
35 3.228457 2 C s 58 3.012162 2 C dzz
80 -2.176698 3 Cl s 40 2.145566 2 C px
44 -2.078860 2 C px 46 1.956241 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388319D+00
MO Center= -7.9D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.735013 1 C s 40 -2.702052 2 C px
39 -2.583445 2 C s 119 2.307224 4 C dxx
43 -2.196973 2 C s 136 -2.181567 6 H s
10 -2.089122 1 C s 101 2.006356 4 C s
11 1.633025 1 C px 122 1.604762 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403068D+00
MO Center= -3.4D-01, -5.0D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.435088 1 C s 39 -3.336452 2 C s
6 3.162822 1 C s 24 2.725210 1 C dxx
43 2.504593 2 C s 40 2.341518 2 C px
27 2.070529 1 C dyy 146 -2.048855 7 H s
29 1.786385 1 C dzz 57 1.715100 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432759D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.199005 2 C s 10 -3.025472 1 C s
146 -2.971296 7 H s 101 2.442447 4 C s
27 2.368156 1 C dyy 39 -2.298923 2 C s
80 -2.298101 3 Cl s 119 2.293454 4 C dxx
41 2.246434 2 C py 6 2.202438 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456644D+00
MO Center= -1.4D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.247881 2 C s 39 -6.301485 2 C s
109 -3.405979 4 C s 40 3.156292 2 C px
56 2.842989 2 C dyy 14 -2.818158 1 C s
6 2.773760 1 C s 29 2.647859 1 C dzz
24 2.600251 1 C dxx 35 2.502471 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478611D+00
MO Center= -4.3D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.223969 2 C s 109 -7.299655 4 C s
39 5.848509 2 C s 177 -3.874374 10 H s
14 -3.642929 1 C s 80 -3.077951 3 Cl s
10 -2.072270 1 C s 28 -1.821876 1 C dyz
26 1.459419 1 C dxz 40 -1.446201 2 C px
Vector 106 Occ=0.000000D+00 E= 1.494484D+00
MO Center= -6.6D-04, -1.2D+00, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.341025 2 C s 43 -7.481571 2 C s
109 5.729942 4 C s 10 -3.696293 1 C s
35 -3.168461 2 C s 105 -3.165217 4 C s
137 -2.447900 6 H s 53 -2.200822 2 C dxx
106 2.110239 4 C px 167 2.023317 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500055D+00
MO Center= -6.8D-01, -8.3D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.315315 4 C s 156 3.456035 8 H s
109 -3.308531 4 C s 166 -2.913457 9 H s
13 -2.847141 1 C pz 126 2.727413 5 H s
28 2.665786 1 C dyz 176 -2.523097 10 H s
122 -2.277077 4 C dyy 101 -1.984233 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514760D+00
MO Center= -7.0D-01, -3.8D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.295278 1 C s 6 -5.299611 1 C s
29 -4.851783 1 C dzz 14 -3.934280 1 C s
39 -3.713952 2 C s 166 3.429977 9 H s
27 -3.380811 1 C dyy 24 -3.326099 1 C dxx
156 2.736257 8 H s 12 2.268198 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536042D+00
MO Center= -8.3D-02, -1.2D+00, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.814185 2 C s 39 -7.815982 2 C s
10 6.853877 1 C s 35 3.527512 2 C s
6 -3.429371 1 C s 80 -3.205327 3 Cl s
105 3.074850 4 C s 58 3.044251 2 C dzz
14 -3.012060 1 C s 56 2.919263 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584451D+00
MO Center= -3.2D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.101017 4 C s 109 -6.943281 4 C s
39 -6.715263 2 C s 43 6.356350 2 C s
10 4.279675 1 C s 14 2.762428 1 C s
124 -2.610648 4 C dzz 157 -2.518396 8 H s
53 2.493262 2 C dxx 26 -2.405720 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.599495D+00
MO Center= -5.5D-01, -6.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.574554 2 C s 10 -7.240293 1 C s
43 -5.077119 2 C s 109 3.807960 4 C s
56 -3.292125 2 C dyy 35 -3.120003 2 C s
58 -2.991060 2 C dzz 53 -2.610911 2 C dxx
167 2.097347 9 H s 64 1.937593 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622424D+00
MO Center= -7.7D-01, -4.1D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.087026 2 C s 105 -7.028261 4 C s
10 5.862120 1 C s 176 -3.202541 10 H s
55 -2.879091 2 C dxz 39 2.694458 2 C s
80 -2.564253 3 Cl s 177 -2.565110 10 H s
26 -2.538000 1 C dxz 157 -2.294192 8 H s
Vector 113 Occ=0.000000D+00 E= 1.633622D+00
MO Center= -1.0D+00, -3.3D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.224797 2 C s 14 10.126478 1 C s
43 -8.535150 2 C s 35 -5.639890 2 C s
58 -4.642306 2 C dzz 105 -4.219530 4 C s
176 4.237827 10 H s 6 3.626023 1 C s
56 -3.523440 2 C dyy 53 -3.114137 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734870D+00
MO Center= -3.1D-01, -7.6D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.772218 3 Cl s 136 -5.139163 6 H s
109 4.454619 4 C s 10 4.423304 1 C s
119 4.233884 4 C dxx 6 -3.675269 1 C s
27 -3.440866 1 C dyy 43 -3.096303 2 C s
146 2.914319 7 H s 176 2.922004 10 H s
Vector 115 Occ=0.000000D+00 E= 1.763635D+00
MO Center= -1.1D-01, -4.8D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.062090 3 Cl s 43 4.788663 2 C s
14 4.648091 1 C s 64 4.358206 3 Cl s
126 -4.337256 5 H s 101 3.338130 4 C s
6 3.250749 1 C s 54 3.266327 2 C dxy
123 -3.010426 4 C dyz 53 -2.714938 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832824D+00
MO Center= 2.7D-01, 3.4D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.380175 3 Cl s 39 -5.858472 2 C s
80 -5.162161 3 Cl s 90 -4.346289 3 Cl dxx
93 -4.337759 3 Cl dyy 95 -4.355390 3 Cl dzz
35 3.091932 2 C s 53 2.875242 2 C dxx
136 2.686650 6 H s 101 -2.534022 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357228D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.081284 4 C s 14 -1.642648 1 C s
74 -1.636333 3 Cl px 71 1.467369 3 Cl px
43 -1.237754 2 C s 75 1.222087 3 Cl py
72 -1.104416 3 Cl py 77 0.960647 3 Cl px
78 -0.792343 3 Cl py 44 -0.715332 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372967D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.584620 2 C s 39 -2.676314 2 C s
76 1.594166 3 Cl pz 73 -1.433243 3 Cl pz
80 -1.276485 3 Cl s 109 -1.252659 4 C s
74 -1.192098 3 Cl px 14 -1.112535 1 C s
10 1.072829 1 C s 71 1.056185 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458247D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.383792 2 C s 39 2.973395 2 C s
14 -2.147226 1 C s 10 -1.840877 1 C s
105 -1.836406 4 C s 109 -1.523869 4 C s
85 1.149524 3 Cl dxy 6 0.828990 1 C s
86 -0.781467 3 Cl dxz 176 -0.771016 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478481D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.213008 2 C s 105 -1.983769 4 C s
109 -1.756811 4 C s 10 1.650114 1 C s
14 1.252568 1 C s 80 -1.097191 3 Cl s
107 -0.918800 4 C py 46 0.890705 2 C pz
40 0.817613 2 C px 86 -0.809850 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492869D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.049601 3 Cl s 75 1.559738 3 Cl py
109 -1.363617 4 C s 42 1.331312 2 C pz
76 1.271519 3 Cl pz 72 -1.174179 3 Cl py
45 -1.095268 2 C py 39 1.081996 2 C s
73 -0.936916 3 Cl pz 46 -0.858679 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542752D+00
MO Center= 7.4D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836570 2 C s 40 -1.541813 2 C px
10 -1.509511 1 C s 156 1.115301 8 H s
86 1.107336 3 Cl dxz 101 1.092241 4 C s
126 -1.037150 5 H s 136 -1.036508 6 H s
43 1.029815 2 C s 92 -0.904204 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589692D+00
MO Center= 3.7D-01, 6.6D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.100761 2 C s 14 2.919731 1 C s
39 2.914765 2 C s 109 1.797939 4 C s
41 -1.210579 2 C py 46 1.177161 2 C pz
105 -0.961679 4 C s 80 -0.942678 3 Cl s
177 0.928453 10 H s 126 0.873381 5 H s
Vector 124 Occ=0.000000D+00 E= 2.647689D+00
MO Center= -1.0D+00, -1.9D-01, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.876947 2 C s 176 2.711644 10 H s
146 -2.662738 7 H s 39 -2.551691 2 C s
109 -2.336809 4 C s 156 2.197180 8 H s
13 -1.898341 1 C pz 42 1.697306 2 C pz
14 -1.344937 1 C s 166 -1.348247 9 H s
Vector 125 Occ=0.000000D+00 E= 2.739552D+00
MO Center= 1.8D-01, 1.6D-01, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.462719 3 Cl s 43 -3.821565 2 C s
39 -3.147255 2 C s 14 2.084066 1 C s
136 -1.861246 6 H s 166 1.415507 9 H s
94 1.399383 3 Cl dyz 90 -1.335638 3 Cl dxx
42 -1.306692 2 C pz 88 -1.149712 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754356D+00
MO Center= -2.4D-01, -4.5D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.501274 3 Cl s 109 4.188293 4 C s
166 -2.906047 9 H s 136 2.680659 6 H s
43 -2.549942 2 C s 39 -1.576091 2 C s
41 -1.549067 2 C py 45 1.453353 2 C py
63 -1.421314 3 Cl s 90 -1.213488 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791495D+00
MO Center= 1.3D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.110344 5 H s 109 2.411500 4 C s
101 -1.637554 4 C s 128 -1.471667 5 H s
43 -1.311443 2 C s 125 -1.308313 5 H s
108 -1.248185 4 C pz 136 1.157678 6 H s
14 1.150943 1 C s 119 -1.104413 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.859517D+00
MO Center= -3.0D-01, -4.5D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.013094 7 H s 43 2.922705 2 C s
136 2.815055 6 H s 14 -2.655420 1 C s
12 1.767392 1 C py 106 -1.695965 4 C px
39 -1.637242 2 C s 10 1.415661 1 C s
110 1.132761 4 C px 156 -1.131591 8 H s
Vector 129 Occ=0.000000D+00 E= 2.892726D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.002227 10 H s 10 -2.290371 1 C s
14 1.589584 1 C s 166 1.592921 9 H s
126 -1.336789 5 H s 104 1.186089 4 C pz
40 -1.162131 2 C px 136 0.962549 6 H s
57 0.916896 2 C dyz 184 0.892675 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939465D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.323893 10 H s 156 -2.318830 8 H s
136 -2.127305 6 H s 42 2.047965 2 C pz
35 -1.661395 2 C s 106 1.621389 4 C px
41 -1.571002 2 C py 178 -1.452270 10 H s
105 -1.364326 4 C s 46 -1.324836 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991806D+00
MO Center= -3.9D-01, -9.1D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.231599 1 C s 43 -5.178351 2 C s
166 2.757064 9 H s 156 2.058435 8 H s
101 -1.939996 4 C s 126 1.946713 5 H s
109 1.932767 4 C s 136 1.879936 6 H s
6 -1.821749 1 C s 146 1.621248 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048432D+00
MO Center= -5.2D-01, -6.9D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.810438 8 H s 10 2.710276 1 C s
126 1.901486 5 H s 166 -1.568678 9 H s
105 -1.337625 4 C s 106 1.021793 4 C px
43 0.975255 2 C s 164 0.929556 8 H pz
123 0.890839 4 C dyz 36 0.874805 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155657D+00
MO Center= -5.5D-01, -5.5D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.527500 7 H s 136 1.693075 6 H s
10 -1.512137 1 C s 43 -1.442316 2 C s
12 -1.238427 1 C py 109 1.111477 4 C s
105 -1.082183 4 C s 25 0.775888 1 C dxy
120 0.774007 4 C dxy 58 0.723346 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.211106D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577406 2 C s 166 -2.283608 9 H s
156 1.398425 8 H s 28 1.335401 1 C dyz
13 -1.275895 1 C pz 176 1.134888 10 H s
26 1.103956 1 C dxz 80 -0.970861 3 Cl s
17 0.884607 1 C pz 42 0.863484 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250600D+00
MO Center= -9.9D-01, -4.1D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.531077 2 C s 109 -1.841078 4 C s
156 1.602183 8 H s 14 -1.412094 1 C s
39 -1.339665 2 C s 146 -1.132664 7 H s
26 0.975229 1 C dxz 126 0.975720 5 H s
58 0.875681 2 C dzz 176 -0.825056 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333426D+00
MO Center= 1.8D-01, -1.4D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.901584 2 C s 10 1.815084 1 C s
126 -1.763284 5 H s 121 -1.155719 4 C dxz
146 -1.089286 7 H s 115 0.986798 4 C dxz
120 0.918052 4 C dxy 105 0.902213 4 C s
166 -0.891859 9 H s 123 -0.830010 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.351979D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.552761 1 C s 39 -1.978252 2 C s
120 -1.642336 4 C dxy 40 1.436119 2 C px
109 1.098040 4 C s 114 1.095628 4 C dxy
106 -1.010698 4 C px 42 -0.953998 2 C pz
176 -0.948292 10 H s 53 0.909811 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.384575D+00
MO Center= 1.9D-02, -3.9D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.932940 2 C s 109 -2.327000 4 C s
35 1.846442 2 C s 41 -1.798702 2 C py
53 1.644050 2 C dxx 64 1.601022 3 Cl s
40 -1.546083 2 C px 101 -1.474221 4 C s
10 -1.447942 1 C s 80 -1.418157 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.423111D+00
MO Center= -7.3D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.937425 1 C s 39 -3.549032 2 C s
11 2.549105 1 C px 6 -2.414190 1 C s
43 -2.081453 2 C s 40 2.006990 2 C px
146 1.957540 7 H s 109 1.852010 4 C s
27 -1.821648 1 C dyy 29 -1.801485 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.446192D+00
MO Center= 8.3D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.220133 4 C s 10 -2.146153 1 C s
39 -1.509863 2 C s 109 -1.374292 4 C s
42 -1.356127 2 C pz 137 1.291175 6 H s
126 -1.131930 5 H s 110 -0.991203 4 C px
136 -0.940512 6 H s 138 0.867471 6 H s
Vector 141 Occ=0.000000D+00 E= 3.493132D+00
MO Center= -1.2D-01, -9.0D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.397827 4 C s 6 1.218514 1 C s
53 -1.119078 2 C dxx 27 1.082456 1 C dyy
146 -1.043224 7 H s 43 -1.020329 2 C s
156 -0.907484 8 H s 24 0.892193 1 C dxx
35 -0.865322 2 C s 105 0.832318 4 C s
Vector 142 Occ=0.000000D+00 E= 3.516338D+00
MO Center= -5.0D-01, -6.5D-01, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.237764 2 C pz 43 -2.150064 2 C s
109 1.857651 4 C s 101 -1.669392 4 C s
176 1.657840 10 H s 40 1.551595 2 C px
136 1.525443 6 H s 41 -1.479288 2 C py
11 1.407486 1 C px 10 1.374258 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530184D+00
MO Center= -5.1D-01, -5.2D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.932132 2 C s 10 -2.988326 1 C s
40 -2.670841 2 C px 43 -2.047620 2 C s
11 -1.929978 1 C px 14 1.539061 1 C s
26 -1.394965 1 C dxz 105 -1.313565 4 C s
101 1.223214 4 C s 42 1.195976 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.539437D+00
MO Center= -8.1D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.072482 2 C s 41 1.982404 2 C py
25 -1.563753 1 C dxy 10 1.427021 1 C s
12 -1.323851 1 C py 57 1.314896 2 C dyz
136 -1.318889 6 H s 39 -1.208158 2 C s
28 1.078668 1 C dyz 101 1.030818 4 C s
Vector 145 Occ=0.000000D+00 E= 3.567659D+00
MO Center= -8.0D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.071909 8 H s 57 1.829748 2 C dyz
105 -1.762518 4 C s 9 -1.737058 1 C pz
10 1.395047 1 C s 176 1.329271 10 H s
109 1.226365 4 C s 126 -1.052216 5 H s
40 1.040503 2 C px 11 1.032801 1 C px
Vector 146 Occ=0.000000D+00 E= 3.595460D+00
MO Center= -2.1D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.315580 2 C s 109 3.050921 4 C s
43 -2.913524 2 C s 105 -2.041429 4 C s
176 1.897921 10 H s 42 1.658930 2 C pz
41 -1.637842 2 C py 58 -1.584453 2 C dzz
106 1.354143 4 C px 54 1.346079 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647657D+00
MO Center= -1.8D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.908353 2 C s 105 -2.812409 4 C s
55 2.753051 2 C dxz 176 2.578169 10 H s
156 2.204716 8 H s 109 1.977580 4 C s
54 -1.812246 2 C dxy 6 -1.676745 1 C s
107 -1.651063 4 C py 166 1.465002 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669600D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.743357 2 C s 105 -3.279729 4 C s
39 2.837839 2 C s 6 2.571853 1 C s
14 -2.482426 1 C s 176 -2.479451 10 H s
107 -2.387238 4 C py 40 2.279398 2 C px
146 -1.921700 7 H s 166 -1.921106 9 H s
Vector 149 Occ=0.000000D+00 E= 3.693095D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.023776 8 H s 9 2.884837 1 C pz
166 2.744957 9 H s 28 -2.301282 1 C dyz
13 2.272702 1 C pz 176 2.099746 10 H s
57 1.990878 2 C dyz 39 1.929779 2 C s
43 1.874406 2 C s 105 -1.714676 4 C s
Vector 150 Occ=0.000000D+00 E= 3.712359D+00
MO Center= -8.2D-01, -4.8D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.133903 7 H s 8 -2.718791 1 C py
43 2.651824 2 C s 126 -2.572392 5 H s
166 -2.424474 9 H s 12 -1.971462 1 C py
55 1.616477 2 C dxz 25 1.548144 1 C dxy
109 -1.498427 4 C s 28 1.400519 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.737318D+00
MO Center= -2.5D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.077352 2 C s 14 -3.530967 1 C s
109 -3.104797 4 C s 101 2.985399 4 C s
136 -2.849461 6 H s 119 2.559225 4 C dxx
126 -2.225663 5 H s 176 -2.115907 10 H s
58 1.859500 2 C dzz 54 1.697129 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.807919D+00
MO Center= -1.4D+00, -5.6D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.400650 7 H s 120 -1.292613 4 C dxy
136 -1.285964 6 H s 54 -1.241494 2 C dxy
102 1.161849 4 C px 119 0.956844 4 C dxx
126 0.937272 5 H s 123 0.863320 4 C dyz
8 -0.796469 1 C py 27 -0.699301 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.850007D+00
MO Center= -5.2D-01, -1.0D+00, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.650834 6 H s 102 2.415598 4 C px
120 -2.071057 4 C dxy 146 1.806821 7 H s
123 1.724101 4 C dyz 119 1.627641 4 C dxx
126 1.618162 5 H s 39 -1.507319 2 C s
109 -1.493101 4 C s 54 -1.169421 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.948667D+00
MO Center= -5.3D-01, -1.1D+00, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.609184 2 C s 136 0.902187 6 H s
25 -0.837496 1 C dxy 176 -0.821037 10 H s
39 0.776409 2 C s 102 -0.740568 4 C px
119 -0.690280 4 C dxx 8 0.634739 1 C py
132 -0.546536 5 H px 129 0.540978 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979050D+00
MO Center= -7.6D-01, -6.2D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.857162 1 C s 109 -1.599602 4 C s
11 -1.499364 1 C px 136 -1.231444 6 H s
105 1.202984 4 C s 157 -1.148642 8 H s
57 1.123045 2 C dyz 40 -1.115100 2 C px
176 1.090145 10 H s 46 1.069353 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006350D+00
MO Center= 6.9D-01, -1.8D+00, 6.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.004902 2 C s 39 1.526779 2 C s
109 -0.981165 4 C s 80 -0.968783 3 Cl s
10 -0.954275 1 C s 64 -0.883027 3 Cl s
141 0.825823 6 H pz 144 -0.728514 6 H pz
108 0.640926 4 C pz 127 -0.619471 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020917D+00
MO Center= 3.2D-01, -1.6D+00, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.737217 2 C s 14 -1.224337 1 C s
39 -0.986717 2 C s 80 -0.925109 3 Cl s
121 -0.889177 4 C dxz 44 -0.726577 2 C px
120 -0.601206 4 C dxy 136 -0.590871 6 H s
109 -0.578399 4 C s 115 0.555745 4 C dxz
Vector 158 Occ=0.000000D+00 E= 4.043911D+00
MO Center= -7.0D-01, -6.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.198144 2 C pz 136 1.118238 6 H s
176 1.058850 10 H s 105 -0.903222 4 C s
14 -0.891021 1 C s 46 0.834205 2 C pz
177 0.837221 10 H s 39 0.828188 2 C s
119 -0.828725 4 C dxx 64 -0.818112 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.060762D+00
MO Center= -1.0D+00, -5.9D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.285729 1 C s 43 -2.170942 2 C s
11 -1.165622 1 C px 44 0.992484 2 C px
39 -0.929782 2 C s 105 0.860197 4 C s
147 -0.855874 7 H s 126 -0.847433 5 H s
6 0.804614 1 C s 64 0.806383 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.099023D+00
MO Center= -3.1D-01, -7.5D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.838977 2 C s 39 -1.530730 2 C s
41 1.520270 2 C py 105 1.239003 4 C s
40 1.071227 2 C px 14 -0.984735 1 C s
136 -0.956550 6 H s 166 0.829077 9 H s
64 -0.796629 3 Cl s 119 0.789573 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117536D+00
MO Center= -7.0D-01, -7.4D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.882701 2 C s 105 -1.293409 4 C s
43 -1.005414 2 C s 13 0.976294 1 C pz
14 0.969238 1 C s 107 -0.898992 4 C py
101 0.756267 4 C s 151 0.695198 7 H pz
154 -0.686140 7 H pz 35 -0.673252 2 C s
Vector 162 Occ=0.000000D+00 E= 4.136639D+00
MO Center= -1.9D-01, -1.1D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.132094 4 C s 41 1.379272 2 C py
42 -1.057234 2 C pz 10 -1.023859 1 C s
182 0.975019 10 H px 39 -0.962521 2 C s
179 -0.929677 10 H px 40 -0.910760 2 C px
107 0.901500 4 C py 36 0.771253 2 C px
Vector 163 Occ=0.000000D+00 E= 4.150361D+00
MO Center= -1.4D+00, -3.6D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.097410 1 C py 41 -0.908089 2 C py
163 -0.823750 8 H py 160 0.811513 8 H py
28 0.785165 1 C dyz 43 0.785656 2 C s
13 0.746118 1 C pz 10 0.742341 1 C s
40 0.697942 2 C px 14 -0.679875 1 C s
Vector 164 Occ=0.000000D+00 E= 4.195103D+00
MO Center= -4.8D-01, -1.3D+00, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.992887 2 C s 105 -2.330438 4 C s
107 -1.494472 4 C py 10 -1.403978 1 C s
106 1.114220 4 C px 12 0.958747 1 C py
35 -0.938758 2 C s 41 -0.891056 2 C py
40 -0.765349 2 C px 43 0.750411 2 C s
Vector 165 Occ=0.000000D+00 E= 4.286106D+00
MO Center= -9.6D-01, -7.4D-01, -5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.304316 1 C s 39 -2.289180 2 C s
105 2.151276 4 C s 11 1.448726 1 C px
126 -1.202544 5 H s 121 -1.092914 4 C dxz
40 -0.955353 2 C px 103 -0.902248 4 C py
14 0.804653 1 C s 64 -0.797667 3 Cl s
Vector 166 Occ=0.000000D+00 E= 4.305390D+00
MO Center= -7.5D-01, -6.4D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.650186 2 C s 39 2.905595 2 C s
136 2.209251 6 H s 109 -2.033756 4 C s
105 -1.941037 4 C s 64 -1.765549 3 Cl s
14 1.681040 1 C s 119 -1.468841 4 C dxx
126 1.253038 5 H s 146 -1.230531 7 H s
Vector 167 Occ=0.000000D+00 E= 4.568469D+00
MO Center= -2.7D-01, -6.9D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.243804 2 C s 64 3.533538 3 Cl s
80 -3.446044 3 Cl s 14 2.427502 1 C s
63 2.076583 3 Cl s 93 -1.416379 3 Cl dyy
95 -1.383546 3 Cl dzz 90 -1.340942 3 Cl dxx
62 -1.148481 3 Cl s 177 -1.085440 10 H s
Vector 168 Occ=0.000000D+00 E= 4.608293D+00
MO Center= 4.2D-01, 7.3D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.790102 3 Cl s 63 6.600225 3 Cl s
90 -4.180536 3 Cl dxx 93 -4.115584 3 Cl dyy
95 -4.103408 3 Cl dzz 43 -3.821385 2 C s
109 3.686437 4 C s 62 -3.563940 3 Cl s
84 -3.094886 3 Cl dxx 87 -3.105078 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838747D+00
MO Center= -2.1D-01, -8.2D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.645332 2 C s 36 -1.546952 2 C px
7 -1.355131 1 C px 80 -1.236542 3 Cl s
40 -1.076762 2 C px 64 0.980455 3 Cl s
39 -0.956478 2 C s 24 -0.923854 1 C dxx
103 0.920754 4 C py 6 -0.906361 1 C s
Vector 170 Occ=0.000000D+00 E= 4.970476D+00
MO Center= 4.7D-02, -9.1D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.777888 2 C s 14 -1.846579 1 C s
103 -1.225986 4 C py 109 -1.148781 4 C s
37 -1.132825 2 C py 56 0.967000 2 C dyy
38 0.958271 2 C pz 101 -0.939451 4 C s
10 0.881208 1 C s 177 -0.869179 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998899D+00
MO Center= 2.1D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.136829 4 C px 102 1.070764 4 C px
137 1.060711 6 H s 46 -0.945102 2 C pz
139 0.870080 6 H px 138 0.752887 6 H s
156 -0.714553 8 H s 9 0.708305 1 C pz
127 -0.694736 5 H s 178 -0.670212 10 H s
Vector 172 Occ=0.000000D+00 E= 5.035586D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.335249 4 C s 166 -1.285769 9 H s
22 1.123890 1 C dyz 126 1.073666 5 H s
8 -1.057914 1 C py 9 -1.059580 1 C pz
64 1.005974 3 Cl s 55 -0.795914 2 C dxz
176 -0.790225 10 H s 57 -0.678787 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050907D+00
MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.639899 2 C s 109 -2.144391 4 C s
146 -1.178976 7 H s 8 1.167930 1 C py
54 1.020810 2 C dxy 9 -0.971873 1 C pz
14 -0.867408 1 C s 39 -0.832400 2 C s
156 0.791765 8 H s 150 0.770192 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711194D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.036390 2 C s 101 5.375274 4 C s
43 -4.217161 2 C s 35 3.902275 2 C s
105 3.454501 4 C s 113 -2.349016 4 C dxx
116 -2.360575 4 C dyy 118 -2.343650 4 C dzz
50 -2.266267 2 C dyy 47 -2.240087 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794772D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.107264 1 C s 6 5.892564 1 C s
39 3.546106 2 C s 105 -3.171760 4 C s
18 -2.820335 1 C dxx 21 -2.815800 1 C dyy
23 -2.823734 1 C dzz 27 -2.274988 1 C dyy
24 -2.218255 1 C dxx 35 2.204783 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840430D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.584199 2 C s 105 -5.057975 4 C s
10 -4.751372 1 C s 101 -3.813234 4 C s
35 3.559984 2 C s 6 -2.887244 1 C s
52 -2.015815 2 C dzz 50 -1.984961 2 C dyy
58 -1.984020 2 C dzz 47 -1.956337 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441552D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.021851 3 Cl s 63 4.806213 3 Cl s
61 -3.153939 3 Cl s 84 -2.579919 3 Cl dxx
87 -2.582741 3 Cl dyy 89 -2.582270 3 Cl dzz
90 -2.008336 3 Cl dxx 93 -1.994311 3 Cl dyy
95 -1.995109 3 Cl dzz 80 -1.474296 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613705D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.575566 3 Cl pz 67 2.553545 3 Cl pz
69 -2.306771 3 Cl py 66 -2.286809 3 Cl py
73 -1.835821 3 Cl pz 43 1.825900 2 C s
72 1.641243 3 Cl py 109 -1.177913 4 C s
76 1.005971 3 Cl pz 75 -0.895839 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615954D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251470 3 Cl px 65 3.224107 3 Cl px
71 -2.318385 3 Cl px 74 1.270462 3 Cl px
69 -0.855257 3 Cl py 66 -0.848110 3 Cl py
70 -0.815339 3 Cl pz 67 -0.808569 3 Cl pz
72 0.611028 3 Cl py 77 -0.593418 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723090D+01
MO Center= 4.8D-01, 9.5D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.504579 3 Cl py 69 2.500982 3 Cl py
67 2.225904 3 Cl pz 70 2.222434 3 Cl pz
39 2.000453 2 C s 72 -1.943205 3 Cl py
73 -1.730146 3 Cl pz 75 1.404602 3 Cl py
43 -1.389262 2 C s 76 1.259336 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463050D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.875404 4 C s 39 5.623889 2 C s
101 5.600627 4 C s 97 -3.949050 4 C s
43 -3.630417 2 C s 116 -2.399989 4 C dyy
118 -2.389985 4 C dzz 113 -2.365255 4 C dxx
14 2.341844 1 C s 96 2.243356 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496846D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.322783 1 C s 6 5.393685 1 C s
2 -4.066774 1 C s 39 4.030076 2 C s
105 -3.300375 4 C s 18 -2.485685 1 C dxx
24 -2.491261 1 C dxx 21 -2.454612 1 C dyy
23 -2.465844 1 C dzz 27 -2.410047 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535836D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.082183 2 C s 10 -5.631754 1 C s
105 -4.779769 4 C s 35 3.912051 2 C s
31 -3.774796 2 C s 43 -3.525973 2 C s
58 -2.910508 2 C dzz 53 -2.773077 2 C dxx
56 -2.781792 2 C dyy 109 2.686827 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764379 3 Cl s
59 -1.555374 3 Cl s 64 1.153160 3 Cl s
63 1.091637 3 Cl s 62 0.778576 3 Cl s
84 -0.619331 3 Cl dxx 87 -0.619878 3 Cl dyy
89 -0.619782 3 Cl dzz 90 -0.455836 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.986 0.963 0.994 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.993 0.989 0.973 0.984 0.772 0.730 0.984 0.887
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.867 0.853 0.849 0.672 0.605 0.592 0.880 0.634 0.951 0.705
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.671 0.937 0.817 0.762 0.993 0.970 0.985 0.990 0.967 0.942
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.957 0.992 0.972 0.974 0.995 0.993 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.984 0.950 0.939 0.922 0.987 0.822 0.814 0.837 0.815 0.734
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.753 0.987 0.976 0.794 0.793 0.971 0.983 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.995 0.984 0.966 0.951 0.993 0.983 0.974 0.990 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 0.993 0.996 0.994 0.985 0.990 0.990 0.996 0.992 0.875 0.875
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 0.998 0.997 0.993 0.998 0.906 0.915 0.936 0.934 0.942
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.928 0.964 0.981 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.993 0.991 0.979 0.825 0.818 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.962 0.963 0.962 0.885 0.906 0.936
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.840 0.915 0.977 0.957 0.943 0.933 0.863 0.887 0.982 0.966
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.970 0.994 0.992 0.986 0.732 0.991 0.758 0.961 0.991 0.941
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.917 0.984 0.979 0.971 0.762 0.762 0.968 0.978 0.977 0.726
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.726 0.939 0.953 0.957 0.934 0.934 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.02087427 y = 0.07217294 z = 0.21217884
moments of inertia (a.u.)
------------------
377.089447472859 -38.965615728995 -86.931726151506
-38.965615728995 305.329973088516 -111.317783608300
-86.931726151506 -111.317783608300 466.671453359340
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.299207 0.960989 1.935385 -3.195581
1 0 1 0 -0.623466 2.283867 -0.230486 -2.676847
1 0 0 1 -0.548044 -2.545372 -2.761578 4.758907
2 2 0 0 -23.803179 -74.239075 -72.484924 122.920820
2 1 1 0 -0.599833 -7.543768 -9.822453 16.766388
2 1 0 1 -0.428110 -23.679411 -23.462818 46.714119
2 0 2 0 -24.800625 -93.044888 -82.707754 150.952017
2 0 1 1 -0.939725 -28.912301 -26.698103 54.670679
2 0 0 2 -24.586269 -45.116545 -43.017021 63.547297
Line search:
step= 1.00 grad=-2.4D-05 hess= 1.1D-05 energy= -578.048463 mode=accept
new step= 1.00 predicted energy= -578.048463
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55723543 -0.30675583 -0.54760557
2 C 6.0000 -0.04443366 -0.29910739 -0.51051790
3 Cl 17.0000 0.49144508 0.97459578 0.74115232
4 C 6.0000 0.55844988 -1.58019269 -0.13617580
5 H 1.0000 0.03629580 -2.23167313 0.54935136
6 H 1.0000 1.59333542 -1.78501446 -0.35865328
7 H 1.0000 -1.94374785 0.68205675 -0.78564474
8 H 1.0000 -1.95618007 -0.61314130 0.41879513
9 H 1.0000 -1.89567770 -1.01196160 -1.30823691
10 H 1.0000 0.37969437 0.09141461 -1.43110023
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0895437733
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1955812648 -2.6768466372 4.7589066936
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5046.9
Time prior to 1st pass: 5047.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484632879 -7.34D+02 1.44D-06 4.95D-09 5069.3
1.02D-06 6.85D-09
d= 0,ls=0.0,diis 2 -578.0484632954 -7.49D-09 8.24D-07 2.73D-09 5091.7
8.43D-07 3.79D-09
Total DFT energy = -578.048463295403
One electron energy = -1102.645137931295
Coulomb energy = 415.171634576887
Exchange-Corr. energy = -46.664503714292
Nuclear repulsion energy = 156.089543773297
Numeric. integr. density = 40.999990410462
Total iterative time = 44.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061564D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453158 2 C s
39 0.072659 2 C s 43 -0.026820 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056958D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048946 4 C s 101 0.031530 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054758D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453583 1 C s
10 0.052747 1 C s 6 0.030899 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794898D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498408 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521129D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.939782 3 Cl py 67 0.765089 3 Cl pz
65 0.255047 3 Cl px 69 0.254782 3 Cl py
70 0.207422 3 Cl pz 68 0.069150 3 Cl px
72 0.034698 3 Cl py 73 0.028522 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513631D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.740169 3 Cl px 66 -0.740607 3 Cl py
67 0.662480 3 Cl pz 68 0.200558 3 Cl px
69 -0.200674 3 Cl py 70 0.179507 3 Cl pz
71 0.026748 3 Cl px 72 -0.026519 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513248D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.960308 3 Cl px 67 -0.714220 3 Cl pz
66 0.320855 3 Cl py 68 0.260201 3 Cl px
70 -0.193518 3 Cl pz 69 0.086940 3 Cl py
71 0.034609 3 Cl px 73 -0.025767 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.649956D-01
MO Center= 8.1D-02, 6.3D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.422860 3 Cl s 35 0.312355 2 C s
62 -0.247118 3 Cl s 101 0.169602 4 C s
6 0.149823 1 C s 64 0.136571 3 Cl s
61 -0.128558 3 Cl s 31 -0.109234 2 C s
105 0.091382 4 C s 80 0.088544 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581952D-01
MO Center= -6.7D-04, 6.8D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.501197 3 Cl s 62 -0.292154 3 Cl s
6 -0.215098 1 C s 101 -0.205267 4 C s
64 0.195500 3 Cl s 35 -0.165276 2 C s
61 -0.152287 3 Cl s 105 -0.100314 4 C s
109 -0.098555 4 C s 43 0.091084 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966889D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.341024 4 C s 6 0.334298 1 C s
105 -0.166865 4 C s 10 0.129485 1 C s
2 -0.118568 1 C s 97 0.118697 4 C s
36 -0.098495 2 C px 1 -0.077430 1 C s
96 0.076676 4 C s 146 0.069636 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741164D-01
MO Center= -8.1D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336419 2 C s 101 -0.207509 4 C s
6 -0.159015 1 C s 63 -0.156936 3 Cl s
176 0.116637 10 H s 105 -0.112226 4 C s
175 0.111425 10 H s 31 -0.102436 2 C s
64 -0.097194 3 Cl s 103 0.096547 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646521D-01
MO Center= 1.2D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194789 2 C s 102 0.185375 4 C px
136 0.156257 6 H s 38 -0.148210 2 C pz
98 0.128721 4 C px 135 0.115500 6 H s
42 -0.108631 2 C pz 9 -0.099847 1 C pz
34 -0.097127 2 C pz 176 0.096163 10 H s
Vector 14 Occ=1.000000D+00 E=-5.234433D-01
MO Center= -6.6D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178224 1 C py 37 0.154264 2 C py
166 -0.153844 9 H s 64 -0.149884 3 Cl s
76 -0.137144 3 Cl pz 75 -0.125131 3 Cl py
4 0.121827 1 C py 74 -0.116764 3 Cl px
165 -0.115527 9 H s 9 0.112545 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.112723D-01
MO Center= -2.5D-01, -9.3D-01, -9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187802 4 C py 126 -0.165469 5 H s
36 0.142721 2 C px 156 0.135672 8 H s
99 0.127232 4 C py 7 -0.122982 1 C px
125 -0.122746 5 H s 75 -0.120759 3 Cl py
9 0.110456 1 C pz 38 0.108861 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.565738D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182175 2 C px 7 0.169768 1 C px
75 0.155428 3 Cl py 40 -0.142165 2 C px
102 0.125699 4 C px 104 -0.122754 4 C pz
9 0.120780 1 C pz 76 0.121058 3 Cl pz
136 0.118144 6 H s 32 -0.117113 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471516D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169248 1 C py 156 -0.164555 8 H s
43 -0.160307 2 C s 76 0.150874 3 Cl pz
146 0.143264 7 H s 12 0.139335 1 C py
9 -0.136643 1 C pz 37 -0.135267 2 C py
103 0.122275 4 C py 155 -0.122254 8 H s
Vector 18 Occ=1.000000D+00 E=-4.366269D-01
MO Center= -5.6D-01, -2.4D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.215069 3 Cl py 166 -0.148018 9 H s
66 -0.137937 3 Cl py 8 0.136264 1 C py
102 -0.134369 4 C px 9 0.132347 1 C pz
38 -0.117277 2 C pz 76 0.116704 3 Cl pz
42 -0.110716 2 C pz 78 0.111157 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654065D-01
MO Center= 3.9D-01, 6.9D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.316137 3 Cl px 76 0.309237 3 Cl pz
75 -0.279580 3 Cl py 77 0.214027 3 Cl px
78 -0.203360 3 Cl py 79 0.202349 3 Cl pz
65 -0.194490 3 Cl px 67 -0.190849 3 Cl pz
66 0.171860 3 Cl py 43 -0.148432 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583250D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.416936 3 Cl px 76 -0.298838 3 Cl pz
77 0.287780 3 Cl px 65 -0.256287 3 Cl px
79 -0.210485 3 Cl pz 71 0.195431 3 Cl px
67 0.183042 3 Cl pz 75 0.142484 3 Cl py
73 -0.139408 3 Cl pz 176 -0.133736 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862664D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.333753 4 C pz 104 0.303951 4 C pz
75 0.274452 3 Cl py 43 0.247260 2 C s
107 0.205130 4 C py 80 -0.198564 3 Cl s
100 0.198612 4 C pz 78 0.194312 3 Cl py
103 0.185956 4 C py 66 -0.162751 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.185065D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.054252 1 C s 109 3.038141 4 C s
43 -1.886490 2 C s 178 -1.612659 10 H s
168 -1.544333 9 H s 128 -1.189725 5 H s
138 -1.104916 6 H s 44 1.004520 2 C px
148 -0.860882 7 H s 46 -0.836737 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.334801D-02
MO Center= -4.6D-01, -1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189792 2 C s 14 -4.324002 1 C s
178 -3.255764 10 H s 128 2.188721 5 H s
158 1.465956 8 H s 109 -1.359163 4 C s
138 -1.079662 6 H s 110 0.822164 4 C px
80 -0.750611 3 Cl s 45 0.742133 2 C py
Vector 24 Occ=0.000000D+00 E= 1.559923D-02
MO Center= 1.6D-01, -1.3D+00, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.202963 1 C s 109 -2.973778 4 C s
138 2.978418 6 H s 148 -1.935377 7 H s
128 1.478531 5 H s 110 -1.025422 4 C px
178 -0.879978 10 H s 168 -0.826523 9 H s
43 -0.766753 2 C s 158 -0.757865 8 H s
Vector 25 Occ=0.000000D+00 E= 3.108663D-02
MO Center= -2.1D+00, -8.5D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.599500 9 H s 148 -2.359412 7 H s
158 -2.348079 8 H s 43 2.002789 2 C s
14 -1.277458 1 C s 16 1.202195 1 C py
17 1.168810 1 C pz 80 -0.767556 3 Cl s
15 -0.482743 1 C px 44 -0.484608 2 C px
Vector 26 Occ=0.000000D+00 E= 3.895510D-02
MO Center= -4.5D-02, -8.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.499187 2 C s 138 4.653504 6 H s
14 -4.607540 1 C s 128 -3.932940 5 H s
178 -3.812961 10 H s 109 -3.347605 4 C s
110 -2.170980 4 C px 148 2.079423 7 H s
80 -1.619100 3 Cl s 112 1.582277 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.801558D-02
MO Center= -4.3D-01, 6.1D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.677173 2 C s 128 3.941047 5 H s
80 -3.821895 3 Cl s 138 -3.544597 6 H s
158 -3.323874 8 H s 46 2.963243 2 C pz
109 -2.774880 4 C s 148 2.771037 7 H s
110 2.640766 4 C px 14 1.865071 1 C s
Vector 28 Occ=0.000000D+00 E= 4.895496D-02
MO Center= -2.8D-01, 3.4D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.135583 2 C s 109 -7.123497 4 C s
148 3.434696 7 H s 158 -3.346744 8 H s
14 -3.049910 1 C s 80 2.919001 3 Cl s
45 -2.401147 2 C py 128 2.246780 5 H s
110 1.855701 4 C px 44 -1.366681 2 C px
Vector 29 Occ=0.000000D+00 E= 7.379255D-02
MO Center= 2.9D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.880280 2 C s 109 -10.113488 4 C s
14 -8.379055 1 C s 168 -3.891566 9 H s
178 3.873165 10 H s 46 3.398370 2 C pz
15 -3.222064 1 C px 45 -3.046775 2 C py
111 -2.698801 4 C py 44 -2.446936 2 C px
Vector 30 Occ=0.000000D+00 E= 8.715379D-02
MO Center= -5.5D-01, -3.5D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.464806 4 C s 45 4.705943 2 C py
43 -4.529208 2 C s 111 2.719330 4 C py
158 -2.690224 8 H s 80 -2.579723 3 Cl s
16 -2.320041 1 C py 14 1.536145 1 C s
128 1.385128 5 H s 148 1.122366 7 H s
Vector 31 Occ=0.000000D+00 E= 8.989742D-02
MO Center= -5.9D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.493760 2 C s 14 -11.765444 1 C s
109 -6.388556 4 C s 44 -5.033105 2 C px
15 -4.620779 1 C px 178 2.369323 10 H s
80 -2.098233 3 Cl s 110 1.996155 4 C px
148 -1.916175 7 H s 46 1.780297 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.055021D-01
MO Center= -1.9D-01, 1.8D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.222229 2 C s 109 -11.473409 4 C s
14 -5.702005 1 C s 45 -4.828570 2 C py
111 -3.814599 4 C py 168 3.198931 9 H s
17 2.593534 1 C pz 15 -2.514493 1 C px
138 -2.451998 6 H s 158 -2.373247 8 H s
Vector 33 Occ=0.000000D+00 E= 1.106804D-01
MO Center= 2.0D-01, -3.3D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.305757 2 C s 14 -3.991903 1 C s
128 -3.453181 5 H s 158 2.548540 8 H s
111 -2.473881 4 C py 44 -2.458313 2 C px
80 -2.141144 3 Cl s 45 1.665234 2 C py
46 1.297276 2 C pz 110 1.231820 4 C px
Vector 34 Occ=0.000000D+00 E= 1.255335D-01
MO Center= -3.8D-01, -1.1D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.344887 4 C s 14 -12.840779 1 C s
43 -11.424735 2 C s 44 -8.713924 2 C px
46 -7.501314 2 C pz 45 6.918516 2 C py
111 5.221790 4 C py 80 5.193546 3 Cl s
15 -4.925921 1 C px 158 -4.874618 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289559D-01
MO Center= 7.3D-01, -3.6D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.271139 1 C s 44 9.148367 2 C px
109 -7.141429 4 C s 111 -3.916669 4 C py
112 3.347509 4 C pz 128 -3.242009 5 H s
15 3.104758 1 C px 178 -2.513491 10 H s
43 2.131531 2 C s 81 -2.015943 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.296265D-01
MO Center= -4.1D-01, -1.9D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.245198 1 C s 43 -11.544512 2 C s
44 5.374628 2 C px 80 4.179268 3 Cl s
15 3.599141 1 C px 46 -3.262749 2 C pz
111 -3.108072 4 C py 128 -2.981220 5 H s
45 -2.075189 2 C py 82 -1.655933 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.322848D-01
MO Center= 1.1D-01, -1.7D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.051322 2 C s 80 -10.595308 3 Cl s
14 -6.733190 1 C s 46 5.809491 2 C pz
109 -4.702718 4 C s 45 4.308445 2 C py
15 -3.519454 1 C px 83 3.276164 3 Cl pz
17 -2.660471 1 C pz 112 -2.057020 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.368060D-01
MO Center= -3.8D-01, -6.4D-02, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.705025 2 C px 109 -3.852501 4 C s
168 3.859083 9 H s 128 -3.515739 5 H s
111 -3.497379 4 C py 15 3.216985 1 C px
43 -2.756914 2 C s 105 2.074112 4 C s
110 -1.762151 4 C px 82 -1.668351 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.489026D-01
MO Center= -3.2D-01, -6.3D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.363530 2 C s 14 -10.085039 1 C s
110 5.392504 4 C px 138 -5.074241 6 H s
178 -4.356625 10 H s 148 4.081607 7 H s
109 -3.186826 4 C s 158 3.023656 8 H s
128 2.632412 5 H s 16 -2.349366 1 C py
Vector 40 Occ=0.000000D+00 E= 1.514574D-01
MO Center= -2.0D-01, -5.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.163263 1 C s 109 -6.505461 4 C s
138 -4.975608 6 H s 46 4.936345 2 C pz
148 4.932372 7 H s 110 4.705354 4 C px
178 4.686348 10 H s 16 -4.451924 1 C py
111 -4.130373 4 C py 15 3.328696 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619830D-01
MO Center= 5.6D-01, -9.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.587273 4 C s 14 -14.034043 1 C s
44 -7.782019 2 C px 46 5.123292 2 C pz
178 5.005283 10 H s 138 -4.519268 6 H s
15 -3.862117 1 C px 111 3.199975 4 C py
112 -3.138715 4 C pz 105 -3.052953 4 C s
Vector 42 Occ=0.000000D+00 E= 1.691816D-01
MO Center= -5.3D-01, -1.0D+00, -6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.692734 2 C s 14 -24.371270 1 C s
138 8.103255 6 H s 128 -7.659496 5 H s
109 -6.898152 4 C s 110 -6.802616 4 C px
15 -5.109752 1 C px 112 4.907366 4 C pz
178 -4.708868 10 H s 111 -2.766060 4 C py
Vector 43 Occ=0.000000D+00 E= 1.837517D-01
MO Center= -1.1D+00, -7.8D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.792499 2 C s 109 -24.302696 4 C s
45 -6.535679 2 C py 110 6.514147 4 C px
14 -6.458582 1 C s 148 6.285257 7 H s
46 5.478991 2 C pz 168 -5.153851 9 H s
16 -4.942129 1 C py 111 -4.394019 4 C py
Vector 44 Occ=0.000000D+00 E= 1.845752D-01
MO Center= -7.9D-01, -7.5D-01, 9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.240551 2 C s 109 -19.120093 4 C s
14 -17.638995 1 C s 80 -10.241373 3 Cl s
44 -7.134821 2 C px 158 -6.215926 8 H s
110 5.929116 4 C px 46 5.518920 2 C pz
168 5.275759 9 H s 17 4.679610 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.160872D-01
MO Center= -8.5D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.533396 4 C s 43 -7.643235 2 C s
45 5.890168 2 C py 178 -4.164064 10 H s
46 -3.681039 2 C pz 14 3.231736 1 C s
111 3.138640 4 C py 147 -2.579470 7 H s
158 -2.187334 8 H s 177 -2.111363 10 H s
Vector 46 Occ=0.000000D+00 E= 2.304274D-01
MO Center= -7.9D-01, -8.8D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.282440 2 C s 14 -15.718757 1 C s
44 -8.006516 2 C px 15 -4.013788 1 C px
80 -3.508391 3 Cl s 109 -3.504528 4 C s
110 3.373456 4 C px 127 3.150917 5 H s
128 2.588115 5 H s 112 -2.298673 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.383499D-01
MO Center= -6.3D-01, -1.3D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.470271 4 C s 43 -16.124043 2 C s
80 -12.429915 3 Cl s 45 9.089218 2 C py
14 6.435153 1 C s 110 -5.273577 4 C px
111 4.314295 4 C py 16 3.075284 1 C py
64 3.006000 3 Cl s 147 -2.859933 7 H s
Vector 48 Occ=0.000000D+00 E= 2.496412D-01
MO Center= 1.6D-01, -3.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.994585 2 C s 80 -18.801897 3 Cl s
14 -9.081887 1 C s 46 7.815951 2 C pz
82 4.188371 3 Cl py 110 3.716783 4 C px
137 -3.720095 6 H s 138 -3.619057 6 H s
83 3.277025 3 Cl pz 10 -2.971730 1 C s
Vector 49 Occ=0.000000D+00 E= 2.836930D-01
MO Center= 2.6D-01, -7.9D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.890897 2 C s 109 -9.616174 4 C s
14 -8.478726 1 C s 44 5.044863 2 C px
110 -4.932877 4 C px 177 -4.112509 10 H s
112 3.970068 4 C pz 138 3.696769 6 H s
128 -3.626178 5 H s 111 -3.586511 4 C py
Vector 50 Occ=0.000000D+00 E= 2.992454D-01
MO Center= -8.1D-01, -2.5D-01, -4.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.801217 1 C s 43 -20.511789 2 C s
10 9.484401 1 C s 109 8.640855 4 C s
39 -8.456511 2 C s 178 4.584821 10 H s
147 -4.035937 7 H s 148 -3.879216 7 H s
157 -3.699727 8 H s 105 3.368771 4 C s
Vector 51 Occ=0.000000D+00 E= 3.040553D-01
MO Center= -2.3D-02, -7.2D-01, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.729228 1 C s 109 -7.447391 4 C s
110 6.604366 4 C px 43 -6.464628 2 C s
46 4.873959 2 C pz 15 4.705591 1 C px
138 -4.703741 6 H s 45 -3.898286 2 C py
105 3.446518 4 C s 178 3.356743 10 H s
Vector 52 Occ=0.000000D+00 E= 3.377592D-01
MO Center= -7.0D-01, -4.2D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.002094 2 C s 109 -24.564620 4 C s
80 -18.486112 3 Cl s 46 7.856389 2 C pz
157 -5.790357 8 H s 177 -5.474717 10 H s
14 5.371841 1 C s 111 -5.174532 4 C py
110 4.564010 4 C px 167 -3.934457 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155634D-01
MO Center= -5.7D-01, -4.8D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.243759 4 C s 10 -5.642811 1 C s
14 -3.509955 1 C s 101 -2.500663 4 C s
167 2.488441 9 H s 44 -2.166458 2 C px
6 2.010830 1 C s 16 1.680340 1 C py
168 1.674736 9 H s 39 -1.558757 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216698D-01
MO Center= 1.4D-01, 3.3D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.142271 2 C s 109 -6.536715 4 C s
14 -6.241194 1 C s 105 -5.315000 4 C s
10 -4.868949 1 C s 80 -4.681462 3 Cl s
39 -2.629737 2 C s 46 2.593147 2 C pz
45 -2.400244 2 C py 44 -2.060106 2 C px
Vector 55 Occ=0.000000D+00 E= 4.409529D-01
MO Center= -4.8D-01, 2.2D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.886336 2 C s 109 -6.359141 4 C s
46 5.035011 2 C pz 10 -3.975306 1 C s
105 -3.951665 4 C s 178 3.640781 10 H s
110 3.425275 4 C px 39 3.391853 2 C s
44 -3.341348 2 C px 64 -2.887934 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.476849D-01
MO Center= -3.2D-01, -8.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.237949 1 C s 43 4.769099 2 C s
128 4.223779 5 H s 80 -3.971817 3 Cl s
110 3.912766 4 C px 138 -3.621602 6 H s
147 -3.039183 7 H s 112 -2.737801 4 C pz
137 -2.335259 6 H s 14 2.247248 1 C s
Vector 57 Occ=0.000000D+00 E= 4.542169D-01
MO Center= 3.4D-01, -2.9D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.199818 4 C s 43 -9.335502 2 C s
105 -4.498399 4 C s 39 3.998287 2 C s
64 -3.112768 3 Cl s 45 2.969224 2 C py
14 2.501309 1 C s 111 2.040625 4 C py
148 -2.029929 7 H s 10 1.847235 1 C s
Vector 58 Occ=0.000000D+00 E= 4.778756D-01
MO Center= -1.3D-01, -2.9D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.213063 4 C s 39 -5.923322 2 C s
10 5.652111 1 C s 43 -4.034876 2 C s
64 2.825359 3 Cl s 14 -2.708243 1 C s
109 -2.295814 4 C s 17 -2.129097 1 C pz
46 2.042255 2 C pz 101 -1.929843 4 C s
Vector 59 Occ=0.000000D+00 E= 4.922652D-01
MO Center= 4.2D-02, 1.3D-01, -8.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.908440 4 C s 10 6.446581 1 C s
43 -3.838231 2 C s 14 -3.103672 1 C s
80 3.031090 3 Cl s 39 -2.800809 2 C s
44 -1.901953 2 C px 6 -1.846815 1 C s
137 -1.759826 6 H s 16 -1.658186 1 C py
Vector 60 Occ=0.000000D+00 E= 4.961357D-01
MO Center= 2.6D-01, 8.0D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.290887 2 C s 10 4.041735 1 C s
14 -3.956944 1 C s 44 -2.590450 2 C px
43 2.083567 2 C s 77 1.829128 3 Cl px
15 -1.787124 1 C px 138 1.441408 6 H s
35 1.220737 2 C s 6 -1.192008 1 C s
Vector 61 Occ=0.000000D+00 E= 5.071012D-01
MO Center= -2.4D-01, 1.2D-01, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.379504 2 C s 14 -10.307569 1 C s
39 -8.378049 2 C s 10 8.039018 1 C s
109 -7.523759 4 C s 46 7.277014 2 C pz
80 -5.292930 3 Cl s 44 -4.237204 2 C px
178 4.039501 10 H s 45 -2.626905 2 C py
Vector 62 Occ=0.000000D+00 E= 5.200252D-01
MO Center= 2.8D-02, -3.1D-01, -4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.630039 2 C s 14 -12.461742 1 C s
80 -6.278485 3 Cl s 105 -4.306073 4 C s
44 -2.906103 2 C px 15 -2.579203 1 C px
177 -2.071756 10 H s 10 1.925767 1 C s
40 1.852791 2 C px 64 1.789253 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.279327D-01
MO Center= 2.7D-01, -4.7D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.401695 2 C s 43 -8.390676 2 C s
109 6.204717 4 C s 14 -4.282604 1 C s
105 -3.626818 4 C s 45 2.831489 2 C py
111 2.701046 4 C py 46 -2.664094 2 C pz
44 -2.591200 2 C px 35 -2.488598 2 C s
Vector 64 Occ=0.000000D+00 E= 5.463804D-01
MO Center= 2.9D-02, -8.9D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.030535 4 C s 109 -3.959557 4 C s
138 2.834303 6 H s 43 2.809058 2 C s
46 -1.917271 2 C pz 101 -1.881822 4 C s
110 -1.865314 4 C px 168 1.808801 9 H s
112 1.672214 4 C pz 14 -1.616762 1 C s
Vector 65 Occ=0.000000D+00 E= 5.542450D-01
MO Center= -2.9D-01, -4.1D-01, -4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.338141 2 C s 10 -7.398498 1 C s
14 3.525067 1 C s 177 -3.272090 10 H s
35 -3.088390 2 C s 6 2.123086 1 C s
43 2.095576 2 C s 80 -2.077287 3 Cl s
158 -2.074690 8 H s 53 -1.869321 2 C dxx
Vector 66 Occ=0.000000D+00 E= 5.685486D-01
MO Center= -2.9D-01, -6.9D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.560866 4 C s 80 6.239869 3 Cl s
14 -5.888682 1 C s 10 -5.359210 1 C s
64 -3.030279 3 Cl s 127 3.039402 5 H s
167 2.404914 9 H s 46 -2.206165 2 C pz
137 2.179029 6 H s 15 -1.968064 1 C px
Vector 67 Occ=0.000000D+00 E= 5.761556D-01
MO Center= -7.1D-01, -8.3D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.002515 2 C s 39 -7.270209 2 C s
14 -6.078420 1 C s 80 -3.692289 3 Cl s
105 3.489386 4 C s 109 -3.276030 4 C s
167 2.682972 9 H s 110 2.412106 4 C px
10 -2.332290 1 C s 46 1.963822 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.845469D-01
MO Center= -1.9D-01, -7.8D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.853995 1 C s 43 3.873426 2 C s
105 -3.618797 4 C s 128 -2.263617 5 H s
137 2.264304 6 H s 147 -2.160838 7 H s
168 2.048115 9 H s 6 -2.026879 1 C s
14 -1.943735 1 C s 112 1.819273 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.952219D-01
MO Center= -8.3D-01, -1.4D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.197374 2 C s 14 -6.213871 1 C s
105 -3.903751 4 C s 10 -3.301947 1 C s
147 3.140514 7 H s 12 -2.612663 1 C py
148 -2.607565 7 H s 44 -2.237647 2 C px
15 -2.173919 1 C px 40 1.955313 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115913D-01
MO Center= -7.0D-01, -4.4D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.377215 2 C s 14 6.127923 1 C s
80 -6.081708 3 Cl s 44 3.874065 2 C px
157 -2.628556 8 H s 11 -2.559119 1 C px
15 2.571774 1 C px 13 2.537645 1 C pz
158 2.512668 8 H s 109 2.499571 4 C s
Vector 71 Occ=0.000000D+00 E= 6.163500D-01
MO Center= -7.9D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.002613 2 C s 105 -4.718051 4 C s
109 -3.047659 4 C s 43 2.892318 2 C s
157 -2.363730 8 H s 11 -2.216396 1 C px
12 -1.769189 1 C py 127 1.645854 5 H s
41 -1.595803 2 C py 110 1.575216 4 C px
Vector 72 Occ=0.000000D+00 E= 6.190684D-01
MO Center= -2.8D-01, -3.8D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.362686 2 C s 109 -9.146246 4 C s
64 -3.707104 3 Cl s 39 3.645201 2 C s
10 -3.467232 1 C s 110 2.650301 4 C px
14 -2.480039 1 C s 167 -2.489147 9 H s
46 2.219486 2 C pz 137 -1.965912 6 H s
Vector 73 Occ=0.000000D+00 E= 6.358743D-01
MO Center= 5.9D-02, -5.1D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.945516 2 C s 14 -15.847206 1 C s
39 12.519130 2 C s 109 -10.108253 4 C s
10 -6.974922 1 C s 177 -6.013466 10 H s
64 -5.261869 3 Cl s 105 -4.177324 4 C s
15 -2.797027 1 C px 178 -2.669453 10 H s
Vector 74 Occ=0.000000D+00 E= 6.619887D-01
MO Center= 2.8D-01, -9.3D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.333396 2 C s 109 -10.037118 4 C s
10 6.136941 1 C s 110 5.092066 4 C px
46 4.740829 2 C pz 137 -4.024987 6 H s
80 -3.794369 3 Cl s 64 -3.667020 3 Cl s
44 -3.577749 2 C px 106 3.512424 4 C px
Vector 75 Occ=0.000000D+00 E= 6.702733D-01
MO Center= -4.7D-01, -4.5D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.000748 4 C s 14 -8.362492 1 C s
43 -8.244859 2 C s 10 -7.780025 1 C s
64 7.147597 3 Cl s 157 4.028018 8 H s
167 3.269403 9 H s 45 3.088617 2 C py
177 2.810282 10 H s 63 -2.531083 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.963977D-01
MO Center= 3.7D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.395885 4 C s 39 -9.410829 2 C s
80 9.417036 3 Cl s 109 -8.777998 4 C s
10 -5.054048 1 C s 45 -4.766397 2 C py
107 4.619376 4 C py 41 4.436312 2 C py
43 -3.975349 2 C s 40 -3.017898 2 C px
Vector 77 Occ=0.000000D+00 E= 7.332101D-01
MO Center= -2.5D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.738210 2 C s 109 -12.665288 4 C s
39 -10.568302 2 C s 80 -10.108098 3 Cl s
105 5.284315 4 C s 46 4.495227 2 C pz
64 4.240113 3 Cl s 14 4.166967 1 C s
35 3.768538 2 C s 157 -3.233032 8 H s
Vector 78 Occ=0.000000D+00 E= 7.413236D-01
MO Center= -5.5D-01, -5.6D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.454038 2 C s 39 -15.161859 2 C s
14 -11.585195 1 C s 10 10.985306 1 C s
109 -7.210737 4 C s 40 4.575221 2 C px
35 3.964349 2 C s 11 3.385611 1 C px
105 2.768791 4 C s 44 -2.677867 2 C px
Vector 79 Occ=0.000000D+00 E= 7.944960D-01
MO Center= -1.5D-01, -4.5D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.503923 2 C s 39 10.802952 2 C s
14 8.664964 1 C s 10 -5.068047 1 C s
105 -3.842495 4 C s 35 -3.018395 2 C s
80 2.548667 3 Cl s 11 -2.039097 1 C px
109 2.027870 4 C s 15 1.875044 1 C px
Vector 80 Occ=0.000000D+00 E= 8.112214D-01
MO Center= -3.4D-01, -6.5D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.408260 1 C s 39 3.260452 2 C s
106 -2.375289 4 C px 109 2.383781 4 C s
105 -2.217229 4 C s 43 -2.159234 2 C s
12 2.062653 1 C py 136 1.865104 6 H s
147 -1.642178 7 H s 40 1.586978 2 C px
Vector 81 Occ=0.000000D+00 E= 8.518041D-01
MO Center= -4.1D-01, -3.6D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.511686 1 C s 14 -4.590288 1 C s
39 -4.311217 2 C s 105 -2.878665 4 C s
43 2.716599 2 C s 64 2.033745 3 Cl s
6 -1.748265 1 C s 109 1.529495 4 C s
11 1.468538 1 C px 110 -1.378265 4 C px
Vector 82 Occ=0.000000D+00 E= 8.708220D-01
MO Center= 1.6D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.781895 2 C s 64 7.627675 3 Cl s
39 -5.919847 2 C s 80 -4.862767 3 Cl s
63 -2.846711 3 Cl s 105 -2.504675 4 C s
10 1.986766 1 C s 90 -1.786381 3 Cl dxx
35 1.513769 2 C s 93 -1.508737 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.111890D-01
MO Center= -4.3D-01, -6.9D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.193085 2 C s 80 -1.777084 3 Cl s
109 -1.610121 4 C s 40 -1.550323 2 C px
106 1.513089 4 C px 136 -1.447082 6 H s
44 1.394821 2 C px 41 1.230244 2 C py
14 1.051717 1 C s 42 -1.053849 2 C pz
Vector 84 Occ=0.000000D+00 E= 9.604371D-01
MO Center= -2.5D-01, -1.2D+00, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.527345 4 C px 39 2.240726 2 C s
40 -1.769244 2 C px 10 -1.526833 1 C s
136 -1.305177 6 H s 42 1.119037 2 C pz
14 1.094935 1 C s 44 1.014834 2 C px
110 -0.974452 4 C px 108 -0.960245 4 C pz
Vector 85 Occ=0.000000D+00 E= 9.733918D-01
MO Center= 2.4D-01, -1.1D+00, 7.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.876243 2 C s 109 -6.214262 4 C s
10 -5.005505 1 C s 105 3.958645 4 C s
64 3.597648 3 Cl s 39 -3.178622 2 C s
42 -2.601243 2 C pz 80 -2.364427 3 Cl s
40 -1.658964 2 C px 6 1.602442 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011078D+00
MO Center= -5.0D-01, -4.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.416212 2 C s 42 4.416772 2 C pz
40 -3.150487 2 C px 41 -3.144610 2 C py
105 -3.157911 4 C s 176 2.562926 10 H s
43 -2.302361 2 C s 106 2.222719 4 C px
177 2.090520 10 H s 13 -1.767173 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042085D+00
MO Center= -4.0D-01, -7.5D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.663009 2 C s 43 -3.885865 2 C s
10 -3.086466 1 C s 105 -3.046739 4 C s
14 2.561196 1 C s 64 2.385757 3 Cl s
46 -2.297875 2 C pz 41 -1.840663 2 C py
109 1.803113 4 C s 110 -1.663239 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059301D+00
MO Center= 4.9D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.084339 3 Cl s 39 -5.183259 2 C s
14 -2.647609 1 C s 63 -2.026351 3 Cl s
35 1.985481 2 C s 41 -1.546298 2 C py
58 1.440078 2 C dzz 177 1.427671 10 H s
10 -1.314261 1 C s 78 -1.318408 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088342D+00
MO Center= -7.1D-01, -4.8D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.747656 2 C s 105 -5.356232 4 C s
39 4.742250 2 C s 109 -2.131226 4 C s
12 -2.062474 1 C py 64 -1.746522 3 Cl s
101 1.687666 4 C s 80 -1.655936 3 Cl s
107 -1.616657 4 C py 146 1.351365 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108459D+00
MO Center= -2.6D-01, -1.0D+00, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.638228 1 C s 43 -2.410102 2 C s
105 2.260458 4 C s 41 2.157555 2 C py
64 2.140336 3 Cl s 109 -2.099094 4 C s
39 -1.938079 2 C s 40 -1.754862 2 C px
12 -1.670082 1 C py 146 1.366561 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158537D+00
MO Center= -9.4D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.044192 2 C pz 13 4.010526 1 C pz
10 3.514833 1 C s 39 -2.553021 2 C s
43 -2.053857 2 C s 166 1.749704 9 H s
64 1.728273 3 Cl s 6 -1.622001 1 C s
14 1.612105 1 C s 41 -1.612511 2 C py
Vector 92 Occ=0.000000D+00 E= 1.186420D+00
MO Center= -9.5D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.956184 2 C s 39 7.134307 2 C s
14 -4.854064 1 C s 10 -4.374148 1 C s
64 -3.838869 3 Cl s 105 -3.305505 4 C s
109 -2.572513 4 C s 44 -2.441594 2 C px
27 2.111555 1 C dyy 6 2.057325 1 C s
Vector 93 Occ=0.000000D+00 E= 1.198946D+00
MO Center= -5.0D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.160280 2 C s 109 -4.491155 4 C s
41 4.168910 2 C py 10 -3.058543 1 C s
64 -2.880161 3 Cl s 46 2.817749 2 C pz
101 2.778847 4 C s 105 -2.736530 4 C s
119 2.486286 4 C dxx 45 -2.444260 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214793D+00
MO Center= -2.6D-01, -7.7D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.460393 2 C s 43 -3.601607 2 C s
14 3.255989 1 C s 42 2.460076 2 C pz
10 -2.208690 1 C s 64 -2.064559 3 Cl s
109 1.844097 4 C s 41 -1.831761 2 C py
35 -1.782385 2 C s 121 1.401442 4 C dxz
Vector 95 Occ=0.000000D+00 E= 1.237113D+00
MO Center= -4.7D-01, -7.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.741845 4 C s 43 -4.258218 2 C s
101 -3.830545 4 C s 10 -2.806757 1 C s
119 -2.749481 4 C dxx 46 -2.676042 2 C pz
124 -2.617670 4 C dzz 109 1.812055 4 C s
122 -1.683412 4 C dyy 6 1.666372 1 C s
Vector 96 Occ=0.000000D+00 E= 1.269341D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.588283 2 C s 105 -10.442674 4 C s
39 9.517757 2 C s 14 -4.900294 1 C s
107 -4.108971 4 C py 10 -3.690357 1 C s
80 -2.687793 3 Cl s 101 2.687854 4 C s
106 2.325471 4 C px 124 2.320962 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.282776D+00
MO Center= -6.7D-01, -6.7D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.705735 1 C s 105 -4.251815 4 C s
11 3.536378 1 C px 6 -3.311104 1 C s
29 -3.045367 1 C dzz 109 2.804578 4 C s
40 2.516284 2 C px 27 -2.346126 1 C dyy
157 -1.868865 8 H s 35 -1.615515 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316522D+00
MO Center= -1.1D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.314541 2 C px 43 -4.152614 2 C s
10 3.601708 1 C s 109 3.059364 4 C s
11 2.413054 1 C px 105 -2.066996 4 C s
107 -2.017620 4 C py 24 1.881841 1 C dxx
127 -1.768604 5 H s 110 -1.664611 4 C px
Vector 99 Occ=0.000000D+00 E= 1.337865D+00
MO Center= -8.9D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.330161 4 C s 41 3.354998 2 C py
10 -2.880758 1 C s 64 -2.781057 3 Cl s
107 2.634674 4 C py 14 2.582379 1 C s
80 2.500080 3 Cl s 43 -2.446267 2 C s
44 2.199309 2 C px 40 -2.143258 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341510D+00
MO Center= -5.9D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.996360 2 C s 39 7.377263 2 C s
109 6.034106 4 C s 105 -4.012498 4 C s
14 3.122764 1 C s 35 -2.822435 2 C s
58 -2.804361 2 C dzz 10 2.414425 1 C s
41 -1.996784 2 C py 11 1.817721 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385391D+00
MO Center= -8.2D-01, -3.4D-01, -6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681215 1 C s 39 -2.603794 2 C s
40 -2.573167 2 C px 43 -2.385797 2 C s
119 2.247350 4 C dxx 136 -2.135375 6 H s
101 1.910267 4 C s 11 1.838419 1 C px
10 -1.677282 1 C s 122 1.546129 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402504D+00
MO Center= -3.4D-01, -4.9D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.270458 1 C s 39 -3.183258 2 C s
6 3.120337 1 C s 43 2.781654 2 C s
24 2.724370 1 C dxx 40 2.469625 2 C px
27 2.077907 1 C dyy 146 -2.014620 7 H s
29 1.710514 1 C dzz 57 1.675865 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431275D+00
MO Center= -6.6D-01, -5.3D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.675762 2 C s 146 -2.841103 7 H s
10 -2.712803 1 C s 39 -2.619156 2 C s
101 2.562241 4 C s 119 2.408719 4 C dxx
14 -2.263550 1 C s 41 2.267354 2 C py
80 -2.253345 3 Cl s 27 2.233611 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.452569D+00
MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.116588 2 C s 39 -5.699722 2 C s
109 -3.310270 4 C s 40 3.287416 2 C px
14 -3.145287 1 C s 6 2.958078 1 C s
29 2.755626 1 C dzz 24 2.666946 1 C dxx
56 2.617765 2 C dyy 44 -2.405739 2 C px
Vector 105 Occ=0.000000D+00 E= 1.479274D+00
MO Center= -4.7D-01, -1.5D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.518100 2 C s 109 -6.914600 4 C s
39 6.019540 2 C s 177 -3.764381 10 H s
14 -3.588523 1 C s 80 -2.925156 3 Cl s
28 -1.952437 1 C dyz 10 -1.863577 1 C s
40 -1.588347 2 C px 26 1.424774 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.485205D+00
MO Center= 4.4D-01, -1.3D+00, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.201990 2 C s 43 -5.381243 2 C s
10 -3.750912 1 C s 109 3.310839 4 C s
137 -2.808612 6 H s 106 2.288338 4 C px
35 -2.182715 2 C s 56 -2.060419 2 C dyy
126 1.985881 5 H s 120 -1.927617 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.499157D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.637891 4 C s 109 -5.303198 4 C s
43 3.893397 2 C s 39 -3.309920 2 C s
156 3.217654 8 H s 166 -3.040146 9 H s
28 2.720297 1 C dyz 35 2.675127 2 C s
13 -2.647747 1 C pz 101 -2.604924 4 C s
Vector 108 Occ=0.000000D+00 E= 1.509975D+00
MO Center= -3.7D-01, -7.7D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.693237 1 C s 43 -6.883325 2 C s
6 -3.972415 1 C s 29 -3.869151 1 C dzz
109 3.885341 4 C s 14 -3.029451 1 C s
166 2.811730 9 H s 24 -2.601364 1 C dxx
27 -2.603570 1 C dyy 80 2.377384 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.528166D+00
MO Center= -4.4D-01, -9.8D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.281084 1 C s 43 8.896313 2 C s
39 -7.181646 2 C s 6 -4.622713 1 C s
14 -3.629473 1 C s 29 -3.569158 1 C dzz
35 3.525222 2 C s 105 3.326489 4 C s
58 3.032918 2 C dzz 156 2.962382 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577819D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.808432 4 C s 109 -5.133964 4 C s
14 2.931275 1 C s 43 2.901890 2 C s
26 -2.659686 1 C dxz 57 2.548966 2 C dyz
124 -2.515589 4 C dzz 39 -2.349311 2 C s
166 2.357954 9 H s 122 -2.329844 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596178D+00
MO Center= -6.5D-01, -5.2D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.474418 2 C s 10 -10.040445 1 C s
43 -9.920784 2 C s 109 6.394602 4 C s
35 -4.703891 2 C s 58 -4.202202 2 C dzz
56 -4.064987 2 C dyy 53 -3.833139 2 C dxx
105 -3.239800 4 C s 157 2.644717 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620210D+00
MO Center= -6.6D-01, -3.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.438103 2 C s 105 -5.962813 4 C s
10 4.819852 1 C s 14 -3.914940 1 C s
176 -3.785152 10 H s 55 -3.492717 2 C dxz
26 -3.033955 1 C dxz 177 -2.826010 10 H s
80 -2.320442 3 Cl s 57 -2.200437 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632720D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.668222 2 C s 14 9.639606 1 C s
43 -6.759830 2 C s 105 -5.842817 4 C s
35 -5.359321 2 C s 58 -4.457715 2 C dzz
6 3.652129 1 C s 176 3.614351 10 H s
56 -3.370128 2 C dyy 11 -3.174648 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729503D+00
MO Center= -2.7D-01, -7.5D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.823195 3 Cl s 136 -5.293099 6 H s
109 4.603403 4 C s 119 4.491117 4 C dxx
10 4.320094 1 C s 43 -3.318838 2 C s
6 -3.302035 1 C s 27 -3.256792 1 C dyy
101 3.201331 4 C s 176 3.035612 10 H s
Vector 115 Occ=0.000000D+00 E= 1.761155D+00
MO Center= -1.7D-01, -5.0D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.886293 2 C s 14 4.717422 1 C s
80 -4.580095 3 Cl s 126 -4.345729 5 H s
6 3.624471 1 C s 54 3.495810 2 C dxy
64 3.302647 3 Cl s 101 3.145417 4 C s
123 -3.127585 4 C dyz 53 -2.879138 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829558D+00
MO Center= 2.8D-01, 4.1D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.604857 3 Cl s 39 -5.921171 2 C s
80 -5.419480 3 Cl s 90 -4.421550 3 Cl dxx
93 -4.422817 3 Cl dyy 95 -4.440674 3 Cl dzz
35 3.124525 2 C s 53 2.831765 2 C dxx
58 2.501707 2 C dzz 136 2.497798 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353033D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.103026 4 C s 74 -1.587709 3 Cl px
14 -1.554602 1 C s 71 1.427151 3 Cl px
43 -1.400253 2 C s 75 1.278387 3 Cl py
72 -1.145676 3 Cl py 77 0.937963 3 Cl px
78 -0.815225 3 Cl py 146 -0.703011 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370510D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.561837 2 C s 39 -2.715139 2 C s
76 1.572917 3 Cl pz 73 -1.414749 3 Cl pz
80 -1.283835 3 Cl s 74 -1.235078 3 Cl px
109 -1.197580 4 C s 14 -1.155866 1 C s
71 1.093662 3 Cl px 10 1.085968 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454277D+00
MO Center= 4.1D-01, 8.1D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.469466 2 C s 39 3.036283 2 C s
14 -2.198642 1 C s 105 -1.895933 4 C s
10 -1.867498 1 C s 109 -1.444448 4 C s
85 1.151677 3 Cl dxy 6 0.847632 1 C s
46 0.770765 2 C pz 176 -0.758065 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474742D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.173859 2 C s 105 -1.990678 4 C s
109 -1.805270 4 C s 10 1.639775 1 C s
14 1.228740 1 C s 80 -1.002225 3 Cl s
107 -0.936205 4 C py 46 0.837494 2 C pz
40 0.813722 2 C px 86 -0.810717 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.484932D+00
MO Center= 4.1D-01, 7.6D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.011909 3 Cl s 75 1.491484 3 Cl py
109 -1.381708 4 C s 42 1.275435 2 C pz
76 1.251216 3 Cl pz 39 1.183573 2 C s
45 -1.109127 2 C py 72 -1.113231 3 Cl py
73 -0.918940 3 Cl pz 46 -0.810852 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.534716D+00
MO Center= 1.2D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.663436 2 C s 40 -1.515315 2 C px
10 -1.430372 1 C s 86 1.138887 3 Cl dxz
101 1.097350 4 C s 156 1.065325 8 H s
126 -1.057615 5 H s 136 -1.046148 6 H s
43 0.966921 2 C s 92 -0.921039 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581705D+00
MO Center= 3.6D-01, 6.5D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.019350 2 C s 14 2.904573 1 C s
43 -2.904296 2 C s 109 1.699168 4 C s
41 -1.195097 2 C py 46 1.190356 2 C pz
80 -0.996921 3 Cl s 105 -1.001808 4 C s
177 0.911619 10 H s 126 0.870927 5 H s
Vector 124 Occ=0.000000D+00 E= 2.644863D+00
MO Center= -1.0D+00, -2.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.888769 2 C s 176 2.701944 10 H s
146 -2.641170 7 H s 39 -2.578450 2 C s
109 -2.450228 4 C s 156 2.214730 8 H s
13 -1.871445 1 C pz 42 1.714467 2 C pz
136 -1.399004 6 H s 166 -1.275095 9 H s
Vector 125 Occ=0.000000D+00 E= 2.732347D+00
MO Center= 1.3D-01, 6.5D-02, 6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.944160 3 Cl s 43 -3.557791 2 C s
39 -2.853487 2 C s 14 2.089426 1 C s
136 -2.083254 6 H s 166 1.619402 9 H s
94 1.337935 3 Cl dyz 42 -1.324443 2 C pz
90 -1.210250 3 Cl dxx 88 -1.080700 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.747466D+00
MO Center= -1.3D-01, -3.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.976757 3 Cl s 109 4.237421 4 C s
43 -2.860960 2 C s 166 -2.674700 9 H s
136 2.526175 6 H s 39 -2.071501 2 C s
41 -1.622611 2 C py 63 -1.524063 3 Cl s
45 1.453105 2 C py 90 -1.375417 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772751D+00
MO Center= 1.9D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.699903 5 H s 109 1.867826 4 C s
14 1.537960 1 C s 128 -1.454525 5 H s
108 -1.358322 4 C pz 43 -1.273190 2 C s
101 -1.248003 4 C s 125 -1.230347 5 H s
110 -1.075589 4 C px 166 1.075906 9 H s
Vector 128 Occ=0.000000D+00 E= 2.843665D+00
MO Center= -2.4D-01, -6.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.290535 7 H s 10 2.253300 1 C s
136 2.047755 6 H s 14 -2.008737 1 C s
43 1.331042 2 C s 101 -1.332819 4 C s
39 -1.265330 2 C s 12 1.258680 1 C py
156 -0.960695 8 H s 119 -0.912610 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.867287D+00
MO Center= 2.9D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577793 2 C s 176 2.362540 10 H s
136 2.295789 6 H s 126 -2.025252 5 H s
106 -1.829159 4 C px 146 -1.727189 7 H s
110 1.503887 4 C px 12 1.453788 1 C py
166 1.423597 9 H s 109 -1.234637 4 C s
Vector 130 Occ=0.000000D+00 E= 2.929299D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.542344 10 H s 42 2.087190 2 C pz
156 -1.762607 8 H s 136 -1.696264 6 H s
41 -1.594172 2 C py 35 -1.505126 2 C s
178 -1.457986 10 H s 106 1.411175 4 C px
46 -1.389449 2 C pz 146 1.301671 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972758D+00
MO Center= -6.3D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654249 1 C s 43 -5.428152 2 C s
166 3.041874 9 H s 156 2.700322 8 H s
136 2.209950 6 H s 10 -2.128337 1 C s
101 -2.031956 4 C s 6 -1.841293 1 C s
109 1.744663 4 C s 126 1.679472 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036687D+00
MO Center= -4.3D-01, -7.4D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.589803 8 H s 10 2.434992 1 C s
126 2.076571 5 H s 105 -1.487569 4 C s
166 -1.218967 9 H s 106 1.146182 4 C px
123 0.979058 4 C dyz 36 0.879849 2 C px
43 0.866082 2 C s 164 0.858956 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139464D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.485784 7 H s 136 1.902682 6 H s
105 -1.678522 4 C s 43 -1.480860 2 C s
109 1.479573 4 C s 12 -1.281992 1 C py
10 -1.061848 1 C s 120 0.804578 4 C dxy
126 0.797138 5 H s 176 -0.775389 10 H s
Vector 134 Occ=0.000000D+00 E= 3.201839D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.096478 9 H s 43 2.075769 2 C s
176 1.470879 10 H s 42 1.245856 2 C pz
28 1.228895 1 C dyz 13 -1.153209 1 C pz
156 1.077415 8 H s 40 -0.957946 2 C px
80 -0.911956 3 Cl s 26 0.859382 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238608D+00
MO Center= -9.7D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.562114 2 C s 109 -1.901845 4 C s
156 1.736558 8 H s 39 -1.689599 2 C s
14 -1.538651 1 C s 146 -1.299502 7 H s
26 1.115739 1 C dxz 176 -0.874772 10 H s
40 0.855105 2 C px 20 -0.815969 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272448D+00
MO Center= 2.0D-01, -1.4D+00, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.169259 5 H s 105 -1.912075 4 C s
43 1.459608 2 C s 121 1.286737 4 C dxz
10 -1.122550 1 C s 166 1.114299 9 H s
123 1.082471 4 C dyz 156 1.031667 8 H s
115 -0.985404 4 C dxz 146 0.932061 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290275D+00
MO Center= 1.7D-01, -1.3D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.548101 1 C s 39 -1.772666 2 C s
40 1.565517 2 C px 109 1.540682 4 C s
120 -1.543157 4 C dxy 166 -1.258217 9 H s
114 1.013600 4 C dxy 106 -0.898260 4 C px
53 0.855624 2 C dxx 177 -0.836522 10 H s
Vector 138 Occ=0.000000D+00 E= 3.347237D+00
MO Center= 2.4D-01, -9.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.288169 2 C s 109 -1.870084 4 C s
42 -1.636365 2 C pz 35 1.608367 2 C s
39 -1.596288 2 C s 80 -1.492106 3 Cl s
64 1.451439 3 Cl s 41 -1.426323 2 C py
156 1.409026 8 H s 123 1.247077 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.400064D+00
MO Center= -9.9D-02, -1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.036962 4 C s 10 -3.123708 1 C s
41 1.446859 2 C py 6 1.324306 1 C s
137 1.280102 6 H s 120 -1.225199 4 C dxy
29 1.182922 1 C dzz 109 -1.169346 4 C s
106 -1.138872 4 C px 39 -1.125066 2 C s
Vector 140 Occ=0.000000D+00 E= 3.419496D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.349051 1 C s 39 -3.142707 2 C s
43 -3.075890 2 C s 11 2.485119 1 C px
126 -2.198886 5 H s 40 2.090234 2 C px
109 2.024791 4 C s 6 -1.768712 1 C s
101 1.633894 4 C s 146 1.607122 7 H s
Vector 141 Occ=0.000000D+00 E= 3.449463D+00
MO Center= 1.4D-02, -6.7D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.772140 2 C s 6 -1.595541 1 C s
156 1.576485 8 H s 35 1.537788 2 C s
146 1.420460 7 H s 109 -1.390202 4 C s
53 1.327240 2 C dxx 57 -1.218928 2 C dyz
27 -1.187676 1 C dyy 64 1.105396 3 Cl s
Vector 142 Occ=0.000000D+00 E= 3.507906D+00
MO Center= -6.8D-01, -5.6D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.797257 2 C s 109 -2.190766 4 C s
136 -2.014183 6 H s 101 1.885149 4 C s
41 1.827697 2 C py 42 -1.825242 2 C pz
176 -1.469828 10 H s 119 1.350442 4 C dxx
126 -1.281954 5 H s 40 -1.229925 2 C px
Vector 143 Occ=0.000000D+00 E= 3.523109D+00
MO Center= -3.8D-01, -5.5D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.418794 2 C s 10 -2.611484 1 C s
40 -2.424245 2 C px 105 -1.928485 4 C s
11 -1.791391 1 C px 101 1.646873 4 C s
43 -1.635261 2 C s 14 1.379113 1 C s
42 1.335675 2 C pz 126 -1.288084 5 H s
Vector 144 Occ=0.000000D+00 E= 3.535191D+00
MO Center= -1.1D+00, -3.4D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.889835 1 C s 41 1.649621 2 C py
43 1.555736 2 C s 25 -1.453752 1 C dxy
12 -1.364208 1 C py 11 1.330775 1 C px
39 -1.331015 2 C s 42 1.320090 2 C pz
28 1.255459 1 C dyz 13 -1.156646 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.557865D+00
MO Center= -6.6D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.673473 4 C s 109 -2.068832 4 C s
156 -1.789172 8 H s 40 -1.742318 2 C px
57 -1.733886 2 C dyz 176 -1.740731 10 H s
10 -1.616101 1 C s 39 -1.550037 2 C s
107 1.525906 4 C py 41 1.488814 2 C py
Vector 146 Occ=0.000000D+00 E= 3.586972D+00
MO Center= -3.7D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.988062 2 C s 109 2.717993 4 C s
105 -2.367374 4 C s 43 -2.190894 2 C s
42 1.792893 2 C pz 41 -1.717676 2 C py
106 1.521803 4 C px 176 1.469928 10 H s
45 1.253170 2 C py 102 1.234044 4 C px
Vector 147 Occ=0.000000D+00 E= 3.631848D+00
MO Center= -5.5D-02, -5.8D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.067858 4 C s 39 2.923734 2 C s
54 -2.467925 2 C dxy 43 2.223310 2 C s
55 2.230071 2 C dxz 107 -2.127950 4 C py
25 -1.425660 1 C dxy 103 -1.315770 4 C py
80 -1.265358 3 Cl s 14 -1.166144 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660743D+00
MO Center= -4.1D-01, -3.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.542775 2 C s 176 -3.479349 10 H s
6 3.128689 1 C s 156 -2.786293 8 H s
14 -2.441577 1 C s 166 -2.372779 9 H s
35 2.168553 2 C s 29 2.080239 1 C dzz
40 1.986823 2 C px 56 1.829913 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689655D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.094746 8 H s 9 2.928410 1 C pz
166 2.594714 9 H s 13 2.330139 1 C pz
28 -2.224592 1 C dyz 43 2.223538 2 C s
57 1.996835 2 C dyz 176 1.968378 10 H s
146 1.783138 7 H s 27 -1.657310 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.709993D+00
MO Center= -6.6D-01, -4.6D-01, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.608767 2 C s 126 -2.791563 5 H s
146 2.734050 7 H s 8 -2.420527 1 C py
166 -2.350046 9 H s 109 -2.096487 4 C s
101 1.756952 4 C s 25 1.643610 1 C dxy
12 -1.595289 1 C py 136 -1.473493 6 H s
Vector 151 Occ=0.000000D+00 E= 3.726913D+00
MO Center= -4.3D-01, -5.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.262964 2 C s 14 -3.160789 1 C s
109 -2.969217 4 C s 136 -2.649465 6 H s
101 2.594046 4 C s 119 2.296225 4 C dxx
176 -2.247809 10 H s 58 1.965523 2 C dzz
146 -1.849957 7 H s 39 -1.727799 2 C s
Vector 152 Occ=0.000000D+00 E= 3.803345D+00
MO Center= -1.2D+00, -6.0D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.664675 7 H s 120 -1.504369 4 C dxy
136 -1.474659 6 H s 54 -1.455247 2 C dxy
102 1.338872 4 C px 126 1.090229 5 H s
119 1.054342 4 C dxx 123 1.051417 4 C dyz
8 -0.966677 1 C py 27 -0.812557 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.837864D+00
MO Center= -6.1D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.408654 6 H s 102 2.276022 4 C px
120 -1.989088 4 C dxy 146 1.773016 7 H s
123 1.648753 4 C dyz 39 -1.603742 2 C s
126 1.576635 5 H s 119 1.447251 4 C dxx
109 -1.340799 4 C s 54 -1.136207 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.933487D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.945718 2 C s 109 -0.810045 4 C s
25 -0.778464 1 C dxy 176 -0.767262 10 H s
129 0.578035 5 H px 8 0.545401 1 C py
136 0.547389 6 H s 102 -0.539292 4 C px
14 -0.518474 1 C s 132 -0.513748 5 H px
Vector 155 Occ=0.000000D+00 E= 3.964117D+00
MO Center= 3.8D-01, -1.5D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.740579 1 C s 43 -2.723804 2 C s
15 0.866534 1 C px 105 0.836388 4 C s
44 0.796916 2 C px 136 -0.647148 6 H s
11 -0.640469 1 C px 140 0.619673 6 H py
57 0.600052 2 C dyz 143 -0.579810 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974500D+00
MO Center= 8.1D-01, -1.8D+00, -2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.036792 2 C s 39 1.620706 2 C s
10 -0.991660 1 C s 80 -0.981381 3 Cl s
109 -0.905100 4 C s 141 0.885032 6 H pz
64 -0.826975 3 Cl s 144 -0.788784 6 H pz
108 0.715021 4 C pz 127 -0.597170 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983570D+00
MO Center= -6.0D-01, -9.4D-01, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.734854 1 C s 109 -1.600252 4 C s
43 1.590735 2 C s 46 1.374563 2 C pz
11 -1.302050 1 C px 136 -1.259401 6 H s
80 -1.248696 3 Cl s 39 -1.224709 2 C s
110 1.137737 4 C px 176 1.078628 10 H s
Vector 158 Occ=0.000000D+00 E= 4.040075D+00
MO Center= -1.1D+00, -3.1D-01, -4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.266135 6 H s 39 1.197797 2 C s
42 1.200125 2 C pz 176 1.042188 10 H s
105 -0.906851 4 C s 119 -0.905420 4 C dxx
64 -0.849873 3 Cl s 35 -0.837297 2 C s
177 0.833819 10 H s 40 -0.710702 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058131D+00
MO Center= -1.1D+00, -5.1D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.411840 1 C s 43 -1.971474 2 C s
11 -1.265468 1 C px 39 -1.026430 2 C s
44 0.996526 2 C px 105 0.962333 4 C s
147 -0.895057 7 H s 126 -0.889136 5 H s
6 0.868757 1 C s 64 0.838405 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096511D+00
MO Center= -2.5D-01, -3.0D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.310096 2 C s 43 -1.809436 2 C s
105 -1.763711 4 C s 41 -1.443149 2 C py
14 1.210658 1 C s 40 -1.050687 2 C px
64 0.901709 3 Cl s 35 -0.798238 2 C s
10 -0.691251 1 C s 53 -0.686426 2 C dxx
Vector 161 Occ=0.000000D+00 E= 4.105130D+00
MO Center= -3.4D-01, -8.1D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.889229 2 C s 105 -1.378788 4 C s
107 -1.172574 4 C py 101 1.040846 4 C s
13 0.903144 1 C pz 119 0.833631 4 C dxx
157 -0.708361 8 H s 136 -0.675184 6 H s
14 0.631595 1 C s 35 -0.587804 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135858D+00
MO Center= -3.4D-01, -1.1D-01, -9.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.026635 4 C s 41 1.348617 2 C py
42 -1.136623 2 C pz 10 -0.913054 1 C s
182 0.913199 10 H px 39 -0.886328 2 C s
107 0.888630 4 C py 179 -0.884989 10 H px
40 -0.835138 2 C px 43 -0.793282 2 C s
Vector 163 Occ=0.000000D+00 E= 4.147890D+00
MO Center= -1.4D+00, -2.3D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.992212 1 C s 41 -0.942311 2 C py
13 0.934100 1 C pz 12 0.904914 1 C py
40 0.829927 2 C px 28 0.803938 1 C dyz
160 0.758092 8 H py 163 -0.759643 8 H py
151 0.670100 7 H pz 154 -0.664335 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.180480D+00
MO Center= -7.9D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.142058 2 C s 105 -1.776939 4 C s
107 -1.349981 4 C py 10 -1.335565 1 C s
12 1.123445 1 C py 106 1.009938 4 C px
136 -0.914157 6 H s 41 -0.872802 2 C py
119 0.847481 4 C dxx 43 0.734381 2 C s
Vector 165 Occ=0.000000D+00 E= 4.259208D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.904802 2 C s 105 -3.055948 4 C s
136 1.913695 6 H s 126 1.870040 5 H s
121 1.716985 4 C dxz 43 1.621435 2 C s
103 1.475296 4 C py 10 -1.304556 1 C s
11 -1.189009 1 C px 37 1.103537 2 C py
Vector 166 Occ=0.000000D+00 E= 4.292261D+00
MO Center= -1.5D+00, -4.5D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.427897 2 C s 10 2.064042 1 C s
64 -1.834085 3 Cl s 14 1.766619 1 C s
109 -1.752139 4 C s 136 1.377677 6 H s
40 -1.245708 2 C px 119 -1.161973 4 C dxx
156 -1.122261 8 H s 146 -1.101641 7 H s
Vector 167 Occ=0.000000D+00 E= 4.533748D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.379228 2 C s 80 -3.038888 3 Cl s
14 2.226824 1 C s 109 -1.602107 4 C s
177 -1.304980 10 H s 64 1.227659 3 Cl s
6 0.970224 1 C s 46 0.972023 2 C pz
157 -0.908096 8 H s 137 -0.840940 6 H s
Vector 168 Occ=0.000000D+00 E= 4.605264D+00
MO Center= 4.6D-01, 8.9D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.281149 3 Cl s 63 6.878779 3 Cl s
90 -4.368118 3 Cl dxx 93 -4.326246 3 Cl dyy
95 -4.303007 3 Cl dzz 62 -3.722893 3 Cl s
109 3.466850 4 C s 84 -3.235628 3 Cl dxx
87 -3.237443 3 Cl dyy 89 -3.246881 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.805472D+00
MO Center= -2.2D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.558623 2 C px 7 1.338967 1 C px
43 -1.295316 2 C s 103 -1.222887 4 C py
40 1.156035 2 C px 64 -1.074382 3 Cl s
37 -0.954828 2 C py 80 0.941088 3 Cl s
6 0.901047 1 C s 24 0.900120 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918586D+00
MO Center= 4.7D-01, -1.7D+00, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.316025 2 C s 110 1.015354 4 C px
127 1.013661 5 H s 137 -0.979208 6 H s
102 -0.973999 4 C px 14 -0.910875 1 C s
114 0.903328 4 C dxy 104 0.810542 4 C pz
109 -0.807762 4 C s 139 -0.735884 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961898D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630889 2 C s 14 -1.793443 1 C s
177 -1.194765 10 H s 37 -1.033019 2 C py
56 0.993794 2 C dyy 38 0.917831 2 C pz
109 -0.915000 4 C s 103 -0.888583 4 C py
178 -0.891220 10 H s 101 -0.879640 4 C s
Vector 172 Occ=0.000000D+00 E= 5.030601D+00
MO Center= -1.7D+00, -6.3D-01, -6.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.397799 1 C pz 166 1.297808 9 H s
22 -1.192632 1 C dyz 64 -0.995602 3 Cl s
55 0.961798 2 C dxz 126 -0.937682 5 H s
176 0.858028 10 H s 80 0.834275 3 Cl s
20 -0.809721 1 C dxz 156 -0.780768 8 H s
Vector 173 Occ=0.000000D+00 E= 5.046578D+00
MO Center= -1.6D+00, -3.1D-02, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.803147 2 C s 109 -2.452599 4 C s
8 1.399441 1 C py 146 -1.262700 7 H s
54 1.079459 2 C dxy 39 -1.008983 2 C s
150 0.903001 7 H py 19 -0.836836 1 C dxy
14 -0.806852 1 C s 9 -0.769801 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662350D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.352264 4 C s 105 5.081992 4 C s
39 4.573700 2 C s 43 -3.380754 2 C s
113 -2.887225 4 C dxx 116 -2.890181 4 C dyy
118 -2.882916 4 C dzz 35 2.530723 2 C s
119 -2.106040 4 C dxx 124 -2.075177 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785646D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.739275 2 C s 6 4.806605 1 C s
10 4.074878 1 C s 35 3.928290 2 C s
105 -3.534570 4 C s 43 -3.152341 2 C s
18 -2.227802 1 C dxx 47 -2.222708 2 C dxx
21 -2.193060 1 C dyy 23 -2.198441 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822696D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.610882 1 C s 39 -6.253395 2 C s
6 4.480594 1 C s 35 -3.301836 2 C s
105 3.138400 4 C s 21 -2.375124 1 C dyy
23 -2.374509 1 C dzz 18 -2.303064 1 C dxx
29 -2.113531 1 C dzz 27 -2.094925 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441431D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023559 3 Cl s 63 4.807159 3 Cl s
61 -3.154019 3 Cl s 84 -2.580414 3 Cl dxx
87 -2.582831 3 Cl dyy 89 -2.582569 3 Cl dzz
90 -2.009282 3 Cl dxx 93 -1.995446 3 Cl dyy
95 -1.996248 3 Cl dzz 80 -1.474259 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613401D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.545591 3 Cl pz 67 -2.523773 3 Cl pz
69 2.336599 3 Cl py 66 2.316485 3 Cl py
43 -1.824358 2 C s 73 1.814048 3 Cl pz
72 -1.663120 3 Cl py 109 1.189221 4 C s
76 -0.993099 3 Cl pz 75 0.908986 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615595D+01
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.245884 3 Cl px 65 3.218556 3 Cl px
71 -2.314285 3 Cl px 74 1.267917 3 Cl px
70 -0.894436 3 Cl pz 67 -0.887057 3 Cl pz
69 -0.795433 3 Cl py 66 -0.788892 3 Cl py
73 0.639728 3 Cl pz 77 -0.592758 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.722165D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.496780 3 Cl py 69 2.493074 3 Cl py
67 2.230014 3 Cl pz 70 2.226558 3 Cl pz
39 1.999172 2 C s 72 -1.937853 3 Cl py
73 -1.733233 3 Cl pz 75 1.402019 3 Cl py
43 -1.387329 2 C s 76 1.261262 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457214D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.174729 4 C s 101 5.683254 4 C s
39 5.063419 2 C s 97 -4.056586 4 C s
43 -3.415498 2 C s 116 -2.458360 4 C dyy
118 -2.452883 4 C dzz 113 -2.425361 4 C dxx
96 2.306857 4 C s 14 2.271151 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496424D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.241128 1 C s 6 5.425875 1 C s
39 4.385191 2 C s 2 -4.067824 1 C s
105 -3.049354 4 C s 18 -2.488892 1 C dxx
24 -2.482496 1 C dxx 21 -2.455307 1 C dyy
23 -2.465272 1 C dzz 27 -2.386820 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535492D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.237048 2 C s 10 -5.723345 1 C s
105 -4.531664 4 C s 35 3.960944 2 C s
31 -3.828269 2 C s 43 -3.631182 2 C s
58 -2.954186 2 C dzz 56 -2.835309 2 C dyy
53 -2.818202 2 C dxx 109 2.642949 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764396 3 Cl s
59 -1.555375 3 Cl s 64 1.153233 3 Cl s
63 1.091681 3 Cl s 62 0.778569 3 Cl s
84 -0.619354 3 Cl dxx 87 -0.619900 3 Cl dyy
89 -0.619804 3 Cl dzz 90 -0.455867 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061626D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453220 2 C s
39 0.072319 2 C s 43 -0.026570 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056302D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566418 4 C s 97 0.452748 4 C s
105 0.052676 4 C s 101 0.034190 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054746D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453584 1 C s
10 0.052782 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794170D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025672 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517394D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900235 3 Cl pz 66 0.731127 3 Cl py
65 0.433446 3 Cl px 70 0.244022 3 Cl pz
69 0.198193 3 Cl py 68 0.117493 3 Cl px
73 0.033631 3 Cl pz 72 0.027685 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512621D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933632 3 Cl px 67 -0.734900 3 Cl pz
66 0.351401 3 Cl py 68 0.252976 3 Cl px
70 -0.199125 3 Cl pz 69 0.095217 3 Cl py
71 0.033668 3 Cl px 73 -0.026530 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512329D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935821 3 Cl py 65 -0.689596 3 Cl px
67 -0.428594 3 Cl pz 69 0.253567 3 Cl py
68 -0.186847 3 Cl px 70 -0.116125 3 Cl pz
72 0.034112 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.563507D-01
MO Center= 4.1D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427711 3 Cl s 35 0.321162 2 C s
62 -0.250399 3 Cl s 6 0.161250 1 C s
64 0.143562 3 Cl s 61 -0.130624 3 Cl s
101 0.129129 4 C s 31 -0.111012 2 C s
80 0.094957 3 Cl s 105 0.074213 4 C s
Vector 10 Occ=1.000000D+00 E=-8.473230D-01
MO Center= -2.4D-01, 1.6D-01, 6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.487200 3 Cl s 62 -0.285053 3 Cl s
6 -0.271202 1 C s 64 0.200979 3 Cl s
35 -0.173350 2 C s 61 -0.148729 3 Cl s
101 -0.124095 4 C s 2 0.095905 1 C s
80 0.087176 3 Cl s 10 -0.078605 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745531D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321193 4 C s 6 0.299018 1 C s
105 -0.152232 4 C s 35 -0.122700 2 C s
10 0.119192 1 C s 97 0.117749 4 C s
63 0.110373 3 Cl s 2 -0.105738 1 C s
36 -0.098328 2 C px 96 0.077692 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626739D-01
MO Center= 8.3D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306189 2 C s 101 -0.233937 4 C s
63 -0.142516 3 Cl s 6 -0.131249 1 C s
105 -0.119835 4 C s 176 0.115272 10 H s
126 -0.110623 5 H s 175 0.109772 10 H s
31 -0.094294 2 C s 125 -0.093188 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567474D-01
MO Center= -5.5D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220100 2 C s 136 0.166363 6 H s
102 0.164108 4 C px 38 -0.150126 2 C pz
98 0.119341 4 C px 135 0.116428 6 H s
9 -0.108779 1 C pz 42 -0.107538 2 C pz
146 0.099343 7 H s 176 0.099573 10 H s
Vector 14 Occ=1.000000D+00 E=-5.174812D-01
MO Center= -7.9D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192163 1 C py 166 -0.168401 9 H s
37 0.156674 2 C py 4 0.131340 1 C py
64 -0.125230 3 Cl s 165 -0.124702 9 H s
74 -0.123844 3 Cl px 76 -0.121200 3 Cl pz
12 0.120153 1 C py 9 0.109401 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.017597D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176656 5 H s 156 -0.149828 8 H s
36 -0.147026 2 C px 103 -0.147205 4 C py
9 -0.138858 1 C pz 7 0.125194 1 C px
125 0.125241 5 H s 75 0.117869 3 Cl py
155 -0.105147 8 H s 38 -0.104280 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.483724D-01
MO Center= -2.0D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200459 2 C px 7 0.185824 1 C px
40 -0.159465 2 C px 102 0.158044 4 C px
136 0.153589 6 H s 32 -0.129115 2 C px
106 0.127110 4 C px 3 0.123945 1 C px
146 -0.119565 7 H s 135 0.115622 6 H s
Vector 17 Occ=1.000000D+00 E=-4.443768D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.167700 8 H s 43 -0.156081 2 C s
8 0.154406 1 C py 9 -0.145951 1 C pz
146 0.137995 7 H s 37 -0.137109 2 C py
76 0.135744 3 Cl pz 12 0.124580 1 C py
155 -0.124224 8 H s 176 -0.118891 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251058D-01
MO Center= -4.1D-01, 1.6D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.246219 3 Cl py 76 0.198750 3 Cl pz
66 -0.157330 3 Cl py 166 -0.156177 9 H s
38 -0.144173 2 C pz 64 0.133855 3 Cl s
42 -0.131676 2 C pz 37 -0.130088 2 C py
9 0.127862 1 C pz 67 -0.127133 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587537D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.333400 3 Cl py 74 0.315798 3 Cl px
76 0.273718 3 Cl pz 78 -0.235442 3 Cl py
77 0.220532 3 Cl px 66 0.204297 3 Cl py
43 -0.202815 2 C s 65 -0.193787 3 Cl px
79 0.187918 3 Cl pz 67 -0.168371 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556173D-01
MO Center= 3.7D-01, 8.0D-01, 5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.414622 3 Cl px 76 -0.301670 3 Cl pz
77 0.288994 3 Cl px 65 -0.254583 3 Cl px
79 -0.214240 3 Cl pz 71 0.193664 3 Cl px
67 0.184805 3 Cl pz 75 0.142192 3 Cl py
73 -0.140472 3 Cl pz 176 -0.131820 10 H s
Vector 21 Occ=0.000000D+00 E=-5.742661D-02
MO Center= 4.0D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.804846 2 C s 109 -0.754526 4 C s
80 -0.706607 3 Cl s 105 -0.565088 4 C s
46 0.444893 2 C pz 110 0.336570 4 C px
108 0.330624 4 C pz 39 0.322749 2 C s
112 0.220705 4 C pz 127 0.217718 5 H s
Vector 22 Occ=0.000000D+00 E=-9.690521D-04
MO Center= -7.2D-01, -7.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.832526 1 C s 43 -2.162617 2 C s
109 1.831889 4 C s 178 -1.334873 10 H s
168 -1.260845 9 H s 148 -1.037112 7 H s
44 0.858822 2 C px 138 -0.812067 6 H s
158 -0.806247 8 H s 46 -0.762068 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.613765D-02
MO Center= -5.3D-01, -8.9D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.264140 2 C s 14 -4.287338 1 C s
178 -3.138104 10 H s 158 1.699879 8 H s
128 1.540552 5 H s 138 -1.011487 6 H s
45 0.742585 2 C py 168 0.696225 9 H s
46 -0.690042 2 C pz 109 -0.590127 4 C s
Vector 24 Occ=0.000000D+00 E= 1.871008D-02
MO Center= 6.9D-02, -1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.293264 1 C s 138 2.517885 6 H s
148 -2.146195 7 H s 43 -1.915512 2 C s
128 1.421197 5 H s 109 -1.287596 4 C s
178 -0.996991 10 H s 110 -0.989316 4 C px
46 -0.849116 2 C pz 16 0.635338 1 C py
Vector 25 Occ=0.000000D+00 E= 3.296571D-02
MO Center= -1.7D+00, -8.6D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.972282 9 H s 43 2.196632 2 C s
158 -2.154234 8 H s 148 -2.082869 7 H s
80 -1.534929 3 Cl s 109 1.102817 4 C s
17 0.994690 1 C pz 16 0.954380 1 C py
45 0.667403 2 C py 46 0.448921 2 C pz
Vector 26 Occ=0.000000D+00 E= 4.237842D-02
MO Center= -8.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.114076 2 C s 138 4.495059 6 H s
14 -4.277691 1 C s 109 -4.138229 4 C s
178 -3.758456 10 H s 128 -3.449620 5 H s
148 2.513470 7 H s 110 -1.911884 4 C px
111 -1.561119 4 C py 112 1.552770 4 C pz
Vector 27 Occ=0.000000D+00 E= 5.075605D-02
MO Center= -1.2D+00, -9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.579574 2 C s 109 -4.524164 4 C s
128 4.496941 5 H s 158 -4.423468 8 H s
148 4.062050 7 H s 138 -3.507389 6 H s
110 3.097138 4 C px 16 -2.041370 1 C py
46 1.391148 2 C pz 168 -1.190144 9 H s
Vector 28 Occ=0.000000D+00 E= 5.268460D-02
MO Center= 4.0D-01, 8.8D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.414272 1 C s 109 4.129122 4 C s
43 -3.947869 2 C s 80 -3.696342 3 Cl s
45 2.162068 2 C py 46 2.030561 2 C pz
82 1.577632 3 Cl py 44 1.514323 2 C px
168 -1.406546 9 H s 83 1.357227 3 Cl pz
Vector 29 Occ=0.000000D+00 E= 7.345210D-02
MO Center= 2.8D-01, -4.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.572025 2 C s 109 -11.982179 4 C s
14 -8.538661 1 C s 46 3.851821 2 C pz
178 3.765256 10 H s 168 -3.460341 9 H s
15 -3.249290 1 C px 45 -2.728880 2 C py
111 -2.627517 4 C py 44 -2.481699 2 C px
Vector 30 Occ=0.000000D+00 E= 8.304705D-02
MO Center= -2.9D-01, -4.8D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.150230 3 Cl s 45 -3.730760 2 C py
158 2.616491 8 H s 109 -1.944653 4 C s
128 -1.829279 5 H s 111 -1.648718 4 C py
46 -1.580178 2 C pz 16 1.483382 1 C py
15 1.082339 1 C px 81 -1.051240 3 Cl px
Vector 31 Occ=0.000000D+00 E= 8.945477D-02
MO Center= -2.4D-01, -5.5D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.879602 2 C s 14 -12.750170 1 C s
109 -10.996190 4 C s 44 -4.131125 2 C px
15 -3.993116 1 C px 45 -3.455121 2 C py
178 3.217990 10 H s 46 3.138142 2 C pz
110 3.096325 4 C px 80 -2.873611 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.083473D-01
MO Center= -4.1D-01, -1.7D-02, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.714193 2 C s 109 -9.997123 4 C s
45 -5.076992 2 C py 158 -3.455814 8 H s
168 3.212780 9 H s 17 2.932759 1 C pz
44 2.454430 2 C px 138 -2.302529 6 H s
128 1.936071 5 H s 111 -1.856401 4 C py
Vector 33 Occ=0.000000D+00 E= 1.102795D-01
MO Center= 3.1D-01, -4.9D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.145988 2 C s 128 -4.266489 5 H s
14 -3.141201 1 C s 111 -3.082669 4 C py
109 2.160815 4 C s 112 1.867073 4 C pz
148 -1.527028 7 H s 44 -1.512059 2 C px
168 1.325861 9 H s 138 -1.298594 6 H s
Vector 34 Occ=0.000000D+00 E= 1.146849D-01
MO Center= -5.9D-01, -8.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.680404 4 C s 14 -7.606421 1 C s
43 -7.544176 2 C s 44 -7.128437 2 C px
46 -4.919792 2 C pz 15 -4.749445 1 C px
80 4.171785 3 Cl s 111 4.163817 4 C py
45 3.634112 2 C py 168 -2.930836 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279481D-01
MO Center= 1.7D-01, 7.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.813112 4 C s 14 -9.796218 1 C s
45 6.395386 2 C py 158 -3.215571 8 H s
16 -3.186661 1 C py 44 -3.169375 2 C px
46 -3.107386 2 C pz 15 -3.043317 1 C px
111 2.683855 4 C py 17 2.229230 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.307453D-01
MO Center= 2.8D-01, -3.3D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.495767 1 C s 44 11.988020 2 C px
43 -10.178195 2 C s 111 -5.793455 4 C py
128 -5.791402 5 H s 109 -5.504805 4 C s
15 5.472866 1 C px 112 3.036375 4 C pz
110 -2.738889 4 C px 148 -1.536609 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361676D-01
MO Center= -3.1D-01, 1.6D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.350799 2 C s 80 -9.519016 3 Cl s
14 -6.525810 1 C s 46 5.297170 2 C pz
109 -5.160073 4 C s 15 -4.392345 1 C px
17 -3.185639 1 C pz 148 -3.116700 7 H s
45 2.699023 2 C py 178 -2.676193 10 H s
Vector 38 Occ=0.000000D+00 E= 1.386886D-01
MO Center= -6.5D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.031959 1 C s 43 -9.600918 2 C s
44 5.352717 2 C px 109 -4.245766 4 C s
46 -3.583549 2 C pz 80 3.364985 3 Cl s
45 -3.296295 2 C py 168 -2.912555 9 H s
112 2.590566 4 C pz 15 2.569279 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481979D-01
MO Center= 1.6D-02, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.055538 2 C s 110 5.610301 4 C px
138 -5.339106 6 H s 109 -5.270758 4 C s
178 -4.901672 10 H s 148 3.695287 7 H s
15 3.433138 1 C px 158 2.858503 8 H s
44 2.481246 2 C px 16 -2.412696 1 C py
Vector 40 Occ=0.000000D+00 E= 1.510709D-01
MO Center= 3.2D-01, -9.9D-01, -6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.274544 2 C pz 178 5.527825 10 H s
138 -5.143312 6 H s 17 -4.067131 1 C pz
109 3.836815 4 C s 158 3.479537 8 H s
80 -3.311982 3 Cl s 110 3.057541 4 C px
105 -2.687633 4 C s 168 -2.694480 9 H s
Vector 41 Occ=0.000000D+00 E= 1.598420D-01
MO Center= -4.7D-01, -1.5D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.667710 4 C s 43 -15.402475 2 C s
14 -7.909196 1 C s 148 -6.076457 7 H s
111 5.392843 4 C py 16 4.723196 1 C py
44 -4.019668 2 C px 110 -3.478385 4 C px
45 3.247792 2 C py 80 3.025465 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.662065D-01
MO Center= -1.0D-01, -9.1D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.295215 2 C s 14 -18.133646 1 C s
138 9.341785 6 H s 109 -9.250116 4 C s
128 -8.347610 5 H s 110 -7.813179 4 C px
112 5.925503 4 C pz 178 -5.865432 10 H s
158 3.794438 8 H s 46 -3.648844 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.831756D-01
MO Center= -8.2D-01, -6.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.591825 2 C s 109 -27.027458 4 C s
14 -24.345025 1 C s 44 -8.469531 2 C px
46 7.846108 2 C pz 110 7.755987 4 C px
80 -6.597088 3 Cl s 45 -5.627929 2 C py
148 4.851481 7 H s 158 -4.707500 8 H s
Vector 44 Occ=0.000000D+00 E= 1.872181D-01
MO Center= -9.7D-01, -8.4D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.764684 4 C s 80 -7.758472 3 Cl s
168 7.351559 9 H s 14 -7.299985 1 C s
43 5.404355 2 C s 16 4.055726 1 C py
45 3.881691 2 C py 148 -3.731777 7 H s
105 -3.538231 4 C s 17 3.468504 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.174266D-01
MO Center= -9.5D-01, -2.8D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.966249 4 C s 43 -6.607826 2 C s
45 5.417903 2 C py 178 -4.469367 10 H s
46 -3.952332 2 C pz 14 3.208897 1 C s
111 2.776965 4 C py 147 -2.615943 7 H s
158 -2.365648 8 H s 177 -2.174278 10 H s
Vector 46 Occ=0.000000D+00 E= 2.323920D-01
MO Center= -7.0D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.247667 1 C s 43 -14.259079 2 C s
44 7.901354 2 C px 15 4.273955 1 C px
127 -3.536331 5 H s 110 -2.822228 4 C px
105 2.506959 4 C s 109 2.091073 4 C s
112 1.942810 4 C pz 128 -1.704692 5 H s
Vector 47 Occ=0.000000D+00 E= 2.395961D-01
MO Center= -6.5D-01, -4.1D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.239035 4 C s 43 -12.860444 2 C s
80 -12.890860 3 Cl s 45 9.276482 2 C py
111 4.479356 4 C py 110 -4.354869 4 C px
14 4.207095 1 C s 64 3.115626 3 Cl s
167 3.006577 9 H s 147 -2.911810 7 H s
Vector 48 Occ=0.000000D+00 E= 2.504007D-01
MO Center= 1.5D-01, -3.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.081747 2 C s 80 -19.588143 3 Cl s
14 -9.841142 1 C s 46 7.989240 2 C pz
109 -4.640273 4 C s 82 4.274761 3 Cl py
110 3.822947 4 C px 137 -3.666984 6 H s
83 3.502063 3 Cl pz 138 -3.233486 6 H s
Vector 49 Occ=0.000000D+00 E= 2.888913D-01
MO Center= 3.1D-01, -6.8D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.270424 2 C s 14 -12.607688 1 C s
109 -12.252156 4 C s 177 -5.165246 10 H s
44 5.069429 2 C px 110 -4.769474 4 C px
178 -4.685671 10 H s 111 -4.053757 4 C py
112 4.027286 4 C pz 138 3.849677 6 H s
Vector 50 Occ=0.000000D+00 E= 3.005111D-01
MO Center= -8.1D-01, -5.1D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.847826 1 C s 43 -9.160707 2 C s
10 8.996877 1 C s 39 -7.797287 2 C s
109 5.101503 4 C s 147 -4.097160 7 H s
148 -3.949059 7 H s 127 -3.212363 5 H s
157 -3.200008 8 H s 80 -3.167671 3 Cl s
Vector 51 Occ=0.000000D+00 E= 3.119166D-01
MO Center= 2.6D-02, -6.8D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.544386 1 C s 109 -8.677559 4 C s
110 6.101558 4 C px 39 -5.943836 2 C s
46 5.817275 2 C pz 105 4.989814 4 C s
15 4.497666 1 C px 138 -4.407771 6 H s
45 -4.236247 2 C py 178 3.768851 10 H s
Vector 52 Occ=0.000000D+00 E= 3.357122D-01
MO Center= -7.0D-01, -4.2D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.189621 2 C s 109 -24.647802 4 C s
80 -18.624908 3 Cl s 46 8.024867 2 C pz
157 -5.672062 8 H s 177 -5.431836 10 H s
111 -5.073315 4 C py 14 5.015766 1 C s
110 5.035846 4 C px 167 -3.798758 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155793D-01
MO Center= -6.4D-01, -3.5D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.059263 1 C s 105 -6.598051 4 C s
14 4.751794 1 C s 6 -2.505181 1 C s
167 -2.482864 9 H s 44 2.454598 2 C px
43 -2.331641 2 C s 101 2.254749 4 C s
39 2.073048 2 C s 157 -1.823865 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241581D-01
MO Center= 2.2D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.894871 2 C s 105 -6.817239 4 C s
109 -6.307660 4 C s 14 -5.458833 1 C s
80 -4.189365 3 Cl s 10 -3.484025 1 C s
45 -2.610351 2 C py 101 2.536065 4 C s
46 2.442756 2 C pz 39 -2.426869 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418850D-01
MO Center= -5.6D-01, 1.9D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.924046 2 C s 109 -5.980199 4 C s
46 5.310604 2 C pz 105 -4.237072 4 C s
110 3.879202 4 C px 10 -3.690352 1 C s
178 3.636105 10 H s 44 -3.569429 2 C px
80 -3.542629 3 Cl s 39 3.277450 2 C s
Vector 56 Occ=0.000000D+00 E= 4.511875D-01
MO Center= -2.8D-01, -7.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.059779 1 C s 43 4.489417 2 C s
128 4.265410 5 H s 110 3.688711 4 C px
80 -3.392706 3 Cl s 138 -3.303348 6 H s
147 -2.903840 7 H s 112 -2.595499 4 C pz
39 -2.335947 2 C s 14 2.204310 1 C s
Vector 57 Occ=0.000000D+00 E= 4.620196D-01
MO Center= 2.9D-01, -7.1D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.497626 4 C s 43 -7.931680 2 C s
105 -5.721140 4 C s 39 4.902889 2 C s
45 3.363747 2 C py 64 -2.997137 3 Cl s
80 -2.300329 3 Cl s 111 2.184086 4 C py
101 2.094673 4 C s 148 -2.083324 7 H s
Vector 58 Occ=0.000000D+00 E= 4.803406D-01
MO Center= -1.6D-01, -2.7D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.404024 4 C s 39 -5.295063 2 C s
10 4.992009 1 C s 43 -3.255998 2 C s
109 -2.853419 4 C s 64 2.526153 3 Cl s
46 2.231887 2 C pz 17 -2.150690 1 C pz
128 2.013474 5 H s 101 -1.921274 4 C s
Vector 59 Occ=0.000000D+00 E= 4.942111D-01
MO Center= 3.7D-02, 1.7D-01, -7.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.314179 4 C s 10 6.544228 1 C s
43 -5.072907 2 C s 14 -3.639873 1 C s
80 3.331465 3 Cl s 39 -2.734531 2 C s
44 -2.186511 2 C px 6 -1.845698 1 C s
46 -1.739568 2 C pz 45 1.675730 2 C py
Vector 60 Occ=0.000000D+00 E= 4.993120D-01
MO Center= 3.1D-01, 7.9D-01, 5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.496080 2 C s 10 -3.979941 1 C s
14 3.566334 1 C s 44 2.319148 2 C px
105 -2.015062 4 C s 77 -1.839043 3 Cl px
138 -1.749148 6 H s 15 1.704996 1 C px
43 -1.390161 2 C s 35 -1.292765 2 C s
Vector 61 Occ=0.000000D+00 E= 5.094091D-01
MO Center= -2.3D-01, 8.8D-02, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.255320 2 C s 14 -11.688787 1 C s
10 9.068731 1 C s 39 -8.814259 2 C s
46 6.799202 2 C pz 109 -5.504133 4 C s
80 -5.379464 3 Cl s 44 -4.704319 2 C px
178 3.610846 10 H s 105 -2.682061 4 C s
Vector 62 Occ=0.000000D+00 E= 5.257548D-01
MO Center= -7.3D-02, -5.3D-02, -7.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.354200 2 C s 14 -11.771991 1 C s
80 -5.355301 3 Cl s 105 -2.694930 4 C s
44 -2.527089 2 C px 64 2.362378 3 Cl s
168 2.274377 9 H s 177 -2.239815 10 H s
178 -2.199796 10 H s 15 -2.175361 1 C px
Vector 63 Occ=0.000000D+00 E= 5.350730D-01
MO Center= 2.6D-01, -5.2D-01, -2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.645645 2 C s 39 -9.597798 2 C s
109 -4.513113 4 C s 35 2.583984 2 C s
111 -2.398208 4 C py 45 -2.023726 2 C py
107 1.933745 4 C py 46 1.922834 2 C pz
44 1.484515 2 C px 58 1.335158 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.465141D-01
MO Center= 1.5D-01, -8.2D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.730997 4 C s 109 -6.440794 4 C s
43 4.248526 2 C s 39 -3.738649 2 C s
64 -2.454442 3 Cl s 101 -2.356540 4 C s
45 -2.146031 2 C py 138 2.046233 6 H s
122 -1.424626 4 C dyy 127 -1.415379 5 H s
Vector 65 Occ=0.000000D+00 E= 5.544031D-01
MO Center= -3.5D-01, -3.2D-01, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.027803 2 C s 10 -7.194584 1 C s
43 4.204237 2 C s 177 -3.225320 10 H s
14 3.013040 1 C s 35 -2.744915 2 C s
80 -2.680874 3 Cl s 6 2.093706 1 C s
109 -2.099977 4 C s 158 -2.083754 8 H s
Vector 66 Occ=0.000000D+00 E= 5.709802D-01
MO Center= -3.7D-01, -7.6D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.290532 2 C s 43 -8.431230 2 C s
105 -6.887285 4 C s 80 4.956054 3 Cl s
109 3.677503 4 C s 110 -3.295213 4 C px
46 -3.078640 2 C pz 10 -2.815940 1 C s
35 -2.590256 2 C s 64 -2.363171 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.763188D-01
MO Center= -9.5D-01, -7.4D-01, -8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.601396 1 C s 10 7.478408 1 C s
167 -3.809229 9 H s 43 -3.507819 2 C s
105 3.341285 4 C s 80 -3.244187 3 Cl s
6 -2.528722 1 C s 13 -2.522025 1 C pz
44 2.375686 2 C px 127 -2.268161 5 H s
Vector 68 Occ=0.000000D+00 E= 5.911899D-01
MO Center= -1.1D+00, -1.2D-01, -5.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.044801 1 C s 147 -3.413241 7 H s
44 2.530428 2 C px 11 -2.403693 1 C px
12 2.258396 1 C py 128 -2.110136 5 H s
137 2.001046 6 H s 6 -1.952200 1 C s
148 1.951717 7 H s 110 -1.927055 4 C px
Vector 69 Occ=0.000000D+00 E= 6.040898D-01
MO Center= 1.2D-01, -7.8D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.401460 2 C s 14 -5.765694 1 C s
80 -4.398513 3 Cl s 105 -3.916351 4 C s
177 -2.466715 10 H s 39 2.081022 2 C s
41 1.911343 2 C py 148 -1.737666 7 H s
109 -1.490321 4 C s 12 -1.478141 1 C py
Vector 70 Occ=0.000000D+00 E= 6.148780D-01
MO Center= -1.2D+00, -5.4D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.446456 2 C s 80 -4.731013 3 Cl s
11 -3.626658 1 C px 105 -3.356538 4 C s
157 -3.106969 8 H s 43 2.864640 2 C s
14 2.795465 1 C s 35 -2.760991 2 C s
15 2.405972 1 C px 158 2.414999 8 H s
Vector 71 Occ=0.000000D+00 E= 6.199496D-01
MO Center= -7.7D-02, -2.9D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.450507 1 C s 105 4.197426 4 C s
80 -3.745178 3 Cl s 44 3.157780 2 C px
109 3.139414 4 C s 43 -3.080421 2 C s
41 2.047325 2 C py 64 1.796243 3 Cl s
137 -1.797312 6 H s 127 -1.590477 5 H s
Vector 72 Occ=0.000000D+00 E= 6.225580D-01
MO Center= -2.5D-01, -2.9D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.064927 2 C s 109 -10.381102 4 C s
10 -4.522657 1 C s 39 4.413788 2 C s
64 -4.218066 3 Cl s 14 -3.323144 1 C s
110 2.771013 4 C px 45 -2.392423 2 C py
167 -2.203989 9 H s 46 2.095113 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.406493D-01
MO Center= 2.0D-01, -7.0D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.705247 2 C s 14 -16.086433 1 C s
39 10.043907 2 C s 109 -8.367151 4 C s
10 -6.535190 1 C s 177 -5.296788 10 H s
64 -4.997464 3 Cl s 105 -3.396171 4 C s
15 -3.177732 1 C px 178 -2.522874 10 H s
Vector 74 Occ=0.000000D+00 E= 6.662856D-01
MO Center= -4.0D-01, -3.1D-01, 6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.514365 2 C s 109 -15.472602 4 C s
10 8.744047 1 C s 64 -7.614131 3 Cl s
157 -4.934923 8 H s 110 3.927031 4 C px
45 -3.405691 2 C py 46 3.199341 2 C pz
167 -3.200129 9 H s 63 2.762472 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.776558D-01
MO Center= 2.1D-01, -1.1D+00, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.660350 1 C s 43 -6.359875 2 C s
80 4.320692 3 Cl s 137 3.881677 6 H s
44 3.591956 2 C px 46 -3.344699 2 C pz
64 -3.224699 3 Cl s 127 -3.053327 5 H s
110 -3.025834 4 C px 106 -2.903858 4 C px
Vector 76 Occ=0.000000D+00 E= 6.952936D-01
MO Center= 1.6D-01, -7.2D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.138132 2 C s 105 -10.496984 4 C s
109 8.773864 4 C s 80 -7.933371 3 Cl s
10 5.428316 1 C s 107 -5.224387 4 C py
41 -4.412195 2 C py 45 4.293297 2 C py
40 3.483106 2 C px 43 2.831849 2 C s
Vector 77 Occ=0.000000D+00 E= 7.322216D-01
MO Center= -2.9D-01, -4.1D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.075065 2 C s 80 -11.252179 3 Cl s
109 -10.669696 4 C s 39 -8.328089 2 C s
64 4.774202 3 Cl s 46 4.686150 2 C pz
14 4.285311 1 C s 157 -3.330881 8 H s
35 3.309657 2 C s 105 3.321657 4 C s
Vector 78 Occ=0.000000D+00 E= 7.417948D-01
MO Center= -4.9D-01, -6.2D-01, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.328135 2 C s 39 -15.452854 2 C s
14 -11.034392 1 C s 10 10.606180 1 C s
109 -8.040915 4 C s 40 4.288082 2 C px
35 4.084410 2 C s 105 3.213993 4 C s
11 3.176527 1 C px 58 2.521884 2 C dzz
Vector 79 Occ=0.000000D+00 E= 7.949895D-01
MO Center= -1.3D-01, -8.7D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.325228 2 C s 39 10.353418 2 C s
14 8.823192 1 C s 10 -4.783122 1 C s
105 -3.785553 4 C s 35 -2.864567 2 C s
80 2.263073 3 Cl s 109 2.206113 4 C s
110 2.178175 4 C px 11 -1.987701 1 C px
Vector 80 Occ=0.000000D+00 E= 8.058685D-01
MO Center= -3.6D-01, -6.4D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.684214 1 C s 106 -2.471356 4 C px
109 2.356923 4 C s 12 2.188208 1 C py
39 2.101130 2 C s 136 1.938551 6 H s
43 -1.783793 2 C s 40 1.713205 2 C px
105 -1.615213 4 C s 147 -1.591450 7 H s
Vector 81 Occ=0.000000D+00 E= 8.573644D-01
MO Center= -4.7D-01, -4.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.137879 1 C s 39 -4.751734 2 C s
14 -4.576176 1 C s 105 -3.337682 4 C s
64 2.448480 3 Cl s 43 2.346345 2 C s
109 2.216258 4 C s 6 -1.865271 1 C s
11 1.641304 1 C px 110 -1.368840 4 C px
Vector 82 Occ=0.000000D+00 E= 8.734611D-01
MO Center= 1.3D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.044646 2 C s 64 7.545117 3 Cl s
39 -5.574413 2 C s 80 -5.042231 3 Cl s
63 -2.821953 3 Cl s 105 -2.070220 4 C s
90 -1.750168 3 Cl dxx 93 -1.507066 3 Cl dyy
35 1.453497 2 C s 82 1.448045 3 Cl py
Vector 83 Occ=0.000000D+00 E= 9.122755D-01
MO Center= -1.9D-01, -8.5D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.824100 2 C s 106 1.752233 4 C px
136 -1.473896 6 H s 40 -1.441637 2 C px
44 1.402266 2 C px 80 -1.354944 3 Cl s
110 -1.320447 4 C px 128 -1.176259 5 H s
108 -1.162308 4 C pz 14 1.108007 1 C s
Vector 84 Occ=0.000000D+00 E= 9.564646D-01
MO Center= -5.1D-01, -9.6D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.605456 1 C s 109 2.223989 4 C s
106 -2.049479 4 C px 40 2.002053 2 C px
43 -1.977008 2 C s 39 -1.876199 2 C s
136 1.157181 6 H s 44 -1.064224 2 C px
14 -0.995524 1 C s 11 0.821247 1 C px
Vector 85 Occ=0.000000D+00 E= 9.711913D-01
MO Center= 3.3D-01, -1.2D+00, -3.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.729552 2 C s 109 -6.037362 4 C s
10 -3.954888 1 C s 105 3.838606 4 C s
39 -3.184994 2 C s 42 -3.196544 2 C pz
64 2.746303 3 Cl s 80 -2.686230 3 Cl s
46 1.526448 2 C pz 41 1.490137 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011739D+00
MO Center= -5.1D-01, -3.9D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.237761 2 C pz 39 3.865486 2 C s
40 -3.221566 2 C px 41 -2.898560 2 C py
105 -2.676692 4 C s 176 2.492832 10 H s
177 2.083382 10 H s 106 1.945850 4 C px
13 -1.732871 1 C pz 11 -1.711762 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044204D+00
MO Center= -4.0D-01, -7.2D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.645327 2 C s 43 3.644935 2 C s
64 -3.530969 3 Cl s 10 3.424355 1 C s
105 2.862292 4 C s 14 -2.158271 1 C s
46 2.148231 2 C pz 41 2.123016 2 C py
110 1.756348 4 C px 6 -1.540646 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058254D+00
MO Center= 3.9D-02, -5.9D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.636569 2 C s 64 -6.106693 3 Cl s
14 2.869244 1 C s 35 -2.253086 2 C s
63 2.029380 3 Cl s 109 1.817246 4 C s
43 -1.647064 2 C s 58 -1.651331 2 C dzz
177 -1.489705 10 H s 78 1.366980 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.087247D+00
MO Center= -7.4D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.473016 4 C s 43 5.355026 2 C s
39 4.090844 2 C s 109 -1.962525 4 C s
12 -1.878943 1 C py 107 -1.812258 4 C py
101 1.624156 4 C s 14 -1.526179 1 C s
80 -1.529610 3 Cl s 146 1.306423 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108488D+00
MO Center= -2.9D-01, -9.5D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.674345 4 C s 41 -2.482382 2 C py
14 -2.324165 1 C s 12 1.886599 1 C py
64 -1.886212 3 Cl s 105 -1.853593 4 C s
40 1.824910 2 C px 39 1.622835 2 C s
146 -1.376164 7 H s 10 1.337204 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159167D+00
MO Center= -9.3D-01, -3.8D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.853259 1 C pz 42 -3.742729 2 C pz
10 3.531452 1 C s 43 -2.510442 2 C s
41 -2.127432 2 C py 39 -2.065604 2 C s
166 1.707136 9 H s 12 1.629130 1 C py
6 -1.610778 1 C s 64 1.575559 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186525D+00
MO Center= -9.7D-01, -3.5D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162914 2 C s 39 7.070791 2 C s
14 -4.645367 1 C s 10 -4.431405 1 C s
64 -3.705066 3 Cl s 105 -2.991310 4 C s
44 -2.480107 2 C px 109 -2.410877 4 C s
27 2.132788 1 C dyy 6 2.066510 1 C s
Vector 93 Occ=0.000000D+00 E= 1.199625D+00
MO Center= -5.2D-01, -8.0D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.783003 2 C s 109 -4.356325 4 C s
41 3.884025 2 C py 105 -3.362438 4 C s
64 -3.151961 3 Cl s 46 2.952857 2 C pz
101 2.929364 4 C s 10 -2.823476 1 C s
119 2.552805 4 C dxx 80 -2.467577 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.217231D+00
MO Center= -2.0D-01, -8.0D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.406346 2 C s 14 -3.871311 1 C s
39 -3.311364 2 C s 10 2.349437 1 C s
42 -2.322848 2 C pz 109 -1.982769 4 C s
105 -1.971133 4 C s 101 1.888353 4 C s
64 1.676079 3 Cl s 35 1.664013 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237441D+00
MO Center= -4.8D-01, -7.3D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.941791 4 C s 101 -3.803688 4 C s
43 -3.487330 2 C s 10 -2.954811 1 C s
119 -2.754592 4 C dxx 124 -2.667344 4 C dzz
46 -2.582465 2 C pz 122 -1.669556 4 C dyy
12 -1.636682 1 C py 6 1.625234 1 C s
Vector 96 Occ=0.000000D+00 E= 1.267659D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.695780 2 C s 105 -10.015333 4 C s
39 9.875645 2 C s 14 -4.369318 1 C s
107 -4.044717 4 C py 10 -3.741631 1 C s
64 -2.547185 3 Cl s 101 2.498824 4 C s
80 -2.379283 3 Cl s 42 2.298436 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285237D+00
MO Center= -6.9D-01, -6.7D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.082448 1 C s 105 -3.787530 4 C s
11 3.764251 1 C px 109 3.523952 4 C s
6 -3.284470 1 C s 29 -3.067966 1 C dzz
40 2.794256 2 C px 27 -2.406769 1 C dyy
43 -1.936472 2 C s 157 -1.795773 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319418D+00
MO Center= -3.5D-02, -8.0D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.635594 2 C s 40 4.333620 2 C px
10 3.260225 1 C s 109 3.265806 4 C s
11 2.488583 1 C px 24 2.035204 1 C dxx
107 -1.787965 4 C py 127 -1.781629 5 H s
110 -1.736044 4 C px 105 -1.582740 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340840D+00
MO Center= -9.0D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.296767 4 C s 109 -4.605112 4 C s
41 3.848402 2 C py 39 -3.544912 2 C s
10 -3.162048 1 C s 107 2.452897 4 C py
106 -2.238271 4 C px 64 -2.163291 3 Cl s
45 -2.077922 2 C py 28 1.817378 1 C dyz
Vector 100 Occ=0.000000D+00 E= 1.345238D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.735995 2 C s 39 -6.420263 2 C s
109 -4.504062 4 C s 14 -4.247187 1 C s
35 3.228502 2 C s 58 3.012110 2 C dzz
80 -2.177135 3 Cl s 40 2.145850 2 C px
44 -2.079193 2 C px 46 1.956488 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388320D+00
MO Center= -7.9D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.735051 1 C s 40 -2.702013 2 C px
39 -2.583400 2 C s 119 2.307199 4 C dxx
43 -2.197075 2 C s 136 -2.181517 6 H s
10 -2.088983 1 C s 101 2.006339 4 C s
11 1.633071 1 C px 122 1.604730 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.403070D+00
MO Center= -3.4D-01, -5.0D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.435131 1 C s 39 -3.336616 2 C s
6 3.162878 1 C s 24 2.725267 1 C dxx
43 2.504565 2 C s 40 2.341525 2 C px
27 2.070548 1 C dyy 146 -2.048834 7 H s
29 1.786435 1 C dzz 57 1.715074 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432761D+00
MO Center= -7.4D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.198980 2 C s 10 -3.025595 1 C s
146 -2.971431 7 H s 101 2.442425 4 C s
27 2.368278 1 C dyy 39 -2.299257 2 C s
80 -2.298132 3 Cl s 119 2.293467 4 C dxx
41 2.246448 2 C py 6 2.202622 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456648D+00
MO Center= -1.4D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.247808 2 C s 39 -6.300843 2 C s
109 -3.405868 4 C s 40 3.156148 2 C px
56 2.842859 2 C dyy 14 -2.818105 1 C s
6 2.773795 1 C s 29 2.647940 1 C dzz
24 2.600271 1 C dxx 35 2.502253 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478613D+00
MO Center= -4.3D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.223488 2 C s 109 -7.299368 4 C s
39 5.848634 2 C s 177 -3.874303 10 H s
14 -3.642819 1 C s 80 -3.077852 3 Cl s
10 -2.072501 1 C s 28 -1.821974 1 C dyz
26 1.459428 1 C dxz 40 -1.446266 2 C px
Vector 106 Occ=0.000000D+00 E= 1.494486D+00
MO Center= -7.6D-04, -1.2D+00, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.341049 2 C s 43 -7.482726 2 C s
109 5.730580 4 C s 10 -3.696049 1 C s
35 -3.168699 2 C s 105 -3.165482 4 C s
137 -2.447768 6 H s 53 -2.200944 2 C dxx
106 2.110085 4 C px 167 2.023475 9 H s
Vector 107 Occ=0.000000D+00 E= 1.500057D+00
MO Center= -6.8D-01, -8.3D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.314993 4 C s 156 3.456043 8 H s
109 -3.308205 4 C s 166 -2.913261 9 H s
13 -2.847105 1 C pz 126 2.727590 5 H s
28 2.665610 1 C dyz 176 -2.523077 10 H s
122 -2.277019 4 C dyy 101 -1.984128 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514761D+00
MO Center= -7.0D-01, -3.8D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.295514 1 C s 6 -5.299704 1 C s
29 -4.851812 1 C dzz 14 -3.934512 1 C s
39 -3.714348 2 C s 166 3.430060 9 H s
27 -3.380894 1 C dyy 24 -3.326129 1 C dxx
156 2.736251 8 H s 12 2.268216 1 C py
Vector 109 Occ=0.000000D+00 E= 1.536047D+00
MO Center= -8.3D-02, -1.2D+00, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.814630 2 C s 39 -7.816029 2 C s
10 6.853552 1 C s 35 3.527498 2 C s
6 -3.429192 1 C s 80 -3.205451 3 Cl s
105 3.074765 4 C s 58 3.044220 2 C dzz
14 -3.012012 1 C s 56 2.919280 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584453D+00
MO Center= -3.2D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.101085 4 C s 109 -6.943527 4 C s
39 -6.715530 2 C s 43 6.356924 2 C s
10 4.279731 1 C s 14 2.762355 1 C s
124 -2.610667 4 C dzz 157 -2.518435 8 H s
53 2.493343 2 C dxx 26 -2.405716 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.599497D+00
MO Center= -5.5D-01, -6.1D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.573756 2 C s 10 -7.239728 1 C s
43 -5.076305 2 C s 109 3.807743 4 C s
56 -3.291885 2 C dyy 35 -3.119545 2 C s
58 -2.990712 2 C dzz 53 -2.610643 2 C dxx
167 2.097365 9 H s 64 1.937667 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622426D+00
MO Center= -7.7D-01, -4.1D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.086417 2 C s 105 -7.028645 4 C s
10 5.862405 1 C s 176 -3.202133 10 H s
55 -2.878737 2 C dxz 39 2.695369 2 C s
80 -2.564272 3 Cl s 177 -2.564986 10 H s
26 -2.537747 1 C dxz 157 -2.294456 8 H s
Vector 113 Occ=0.000000D+00 E= 1.633624D+00
MO Center= -1.0D+00, -3.3D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.225063 2 C s 14 10.126807 1 C s
43 -8.537151 2 C s 35 -5.640210 2 C s
58 -4.642533 2 C dzz 105 -4.218799 4 C s
176 4.238154 10 H s 6 3.626101 1 C s
56 -3.523666 2 C dyy 53 -3.114354 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734873D+00
MO Center= -3.1D-01, -7.6D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.772471 3 Cl s 136 -5.139127 6 H s
109 4.454617 4 C s 10 4.423409 1 C s
119 4.233847 4 C dxx 6 -3.675267 1 C s
27 -3.440861 1 C dyy 43 -3.096153 2 C s
146 2.914294 7 H s 176 2.921935 10 H s
Vector 115 Occ=0.000000D+00 E= 1.763635D+00
MO Center= -1.1D-01, -4.8D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.062243 3 Cl s 43 4.788856 2 C s
14 4.648053 1 C s 64 4.358562 3 Cl s
126 -4.337185 5 H s 101 3.338055 4 C s
6 3.250720 1 C s 54 3.266325 2 C dxy
123 -3.010412 4 C dyz 53 -2.714823 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832823D+00
MO Center= 2.7D-01, 3.4D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.379976 3 Cl s 39 -5.858689 2 C s
80 -5.162107 3 Cl s 90 -4.346207 3 Cl dxx
93 -4.337675 3 Cl dyy 95 -4.355302 3 Cl dzz
35 3.092039 2 C s 53 2.875357 2 C dxx
136 2.686778 6 H s 101 -2.534150 4 C s
Vector 117 Occ=0.000000D+00 E= 2.357220D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.081345 4 C s 14 -1.642666 1 C s
74 -1.636324 3 Cl px 71 1.467361 3 Cl px
43 -1.237881 2 C s 75 1.222094 3 Cl py
72 -1.104419 3 Cl py 77 0.960644 3 Cl px
78 -0.792351 3 Cl py 44 -0.715344 2 C px
Vector 118 Occ=0.000000D+00 E= 2.372963D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.584587 2 C s 39 -2.676532 2 C s
76 1.594187 3 Cl pz 73 -1.433255 3 Cl pz
80 -1.276610 3 Cl s 109 -1.252611 4 C s
74 -1.192094 3 Cl px 14 -1.112360 1 C s
10 1.072986 1 C s 71 1.056181 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458239D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.383974 2 C s 39 2.973286 2 C s
14 -2.147382 1 C s 10 -1.840853 1 C s
105 -1.836356 4 C s 109 -1.523892 4 C s
85 1.149540 3 Cl dxy 6 0.829001 1 C s
86 -0.781431 3 Cl dxz 176 -0.771001 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478476D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.212953 2 C s 105 -1.983792 4 C s
109 -1.756685 4 C s 10 1.650140 1 C s
14 1.252472 1 C s 80 -1.097204 3 Cl s
107 -0.918785 4 C py 46 0.890692 2 C pz
40 0.817630 2 C px 86 -0.809818 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492860D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.049507 3 Cl s 75 1.559714 3 Cl py
109 -1.363590 4 C s 42 1.331364 2 C pz
76 1.271534 3 Cl pz 72 -1.174154 3 Cl py
45 -1.095257 2 C py 39 1.082086 2 C s
73 -0.936928 3 Cl pz 46 -0.858592 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.542746D+00
MO Center= 7.4D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836600 2 C s 40 -1.541848 2 C px
10 -1.509481 1 C s 156 1.115255 8 H s
86 1.107345 3 Cl dxz 101 1.092220 4 C s
126 -1.037141 5 H s 136 -1.036465 6 H s
43 1.029611 2 C s 92 -0.904217 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589686D+00
MO Center= 3.7D-01, 6.6D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.100722 2 C s 14 2.919737 1 C s
39 2.914706 2 C s 109 1.797954 4 C s
41 -1.210648 2 C py 46 1.177167 2 C pz
105 -0.961679 4 C s 80 -0.942731 3 Cl s
177 0.928457 10 H s 126 0.873422 5 H s
Vector 124 Occ=0.000000D+00 E= 2.647690D+00
MO Center= -1.0D+00, -1.9D-01, -4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.877175 2 C s 176 2.711691 10 H s
146 -2.662766 7 H s 39 -2.551713 2 C s
109 -2.336926 4 C s 156 2.197160 8 H s
13 -1.898336 1 C pz 42 1.697305 2 C pz
14 -1.345048 1 C s 166 -1.348297 9 H s
Vector 125 Occ=0.000000D+00 E= 2.739548D+00
MO Center= 1.8D-01, 1.6D-01, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.463550 3 Cl s 43 -3.821759 2 C s
39 -3.147574 2 C s 14 2.083824 1 C s
136 -1.860829 6 H s 166 1.415089 9 H s
94 1.399515 3 Cl dyz 90 -1.335815 3 Cl dxx
42 -1.306779 2 C pz 88 -1.149804 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754355D+00
MO Center= -2.4D-01, -4.5D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.500635 3 Cl s 109 4.188097 4 C s
166 -2.906347 9 H s 136 2.680828 6 H s
43 -2.549254 2 C s 39 -1.575677 2 C s
41 -1.548960 2 C py 45 1.453345 2 C py
63 -1.421154 3 Cl s 90 -1.213282 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791500D+00
MO Center= 1.3D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.110409 5 H s 109 2.411828 4 C s
101 -1.637645 4 C s 128 -1.471676 5 H s
43 -1.311801 2 C s 125 -1.308323 5 H s
108 -1.248171 4 C pz 136 1.157882 6 H s
14 1.150929 1 C s 119 -1.104483 4 C dxx
Vector 128 Occ=0.000000D+00 E= 2.859518D+00
MO Center= -3.0D-01, -4.5D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.013126 7 H s 43 2.922914 2 C s
136 2.815145 6 H s 14 -2.655503 1 C s
12 1.767413 1 C py 106 -1.696057 4 C px
39 -1.637234 2 C s 10 1.415560 1 C s
110 1.132855 4 C px 156 -1.131593 8 H s
Vector 129 Occ=0.000000D+00 E= 2.892729D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.002289 10 H s 10 -2.290405 1 C s
14 1.589686 1 C s 166 1.592865 9 H s
126 -1.336711 5 H s 104 1.186096 4 C pz
40 -1.162160 2 C px 136 0.962402 6 H s
57 0.916893 2 C dyz 184 0.892690 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939470D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.323861 10 H s 156 -2.318876 8 H s
136 -2.127238 6 H s 42 2.047946 2 C pz
35 -1.661379 2 C s 106 1.621372 4 C px
41 -1.571000 2 C py 178 -1.452274 10 H s
105 -1.364318 4 C s 46 -1.324830 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991807D+00
MO Center= -3.9D-01, -9.1D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.231598 1 C s 43 -5.178381 2 C s
166 2.757044 9 H s 156 2.058409 8 H s
101 -1.939997 4 C s 126 1.946691 5 H s
109 1.932760 4 C s 136 1.879978 6 H s
6 -1.821719 1 C s 146 1.621207 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048436D+00
MO Center= -5.2D-01, -6.9D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.810444 8 H s 10 2.710314 1 C s
126 1.901470 5 H s 166 -1.568701 9 H s
105 -1.337603 4 C s 106 1.021778 4 C px
43 0.975225 2 C s 164 0.929560 8 H pz
123 0.890833 4 C dyz 36 0.874811 2 C px
Vector 133 Occ=0.000000D+00 E= 3.155658D+00
MO Center= -5.5D-01, -5.5D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.527469 7 H s 136 1.693077 6 H s
10 -1.512061 1 C s 43 -1.442218 2 C s
12 -1.238432 1 C py 109 1.111470 4 C s
105 -1.082206 4 C s 25 0.775902 1 C dxy
120 0.773992 4 C dxy 58 0.723334 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.211108D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577323 2 C s 166 -2.283582 9 H s
156 1.398432 8 H s 28 1.335392 1 C dyz
13 -1.275893 1 C pz 176 1.134876 10 H s
26 1.103957 1 C dxz 80 -0.970831 3 Cl s
17 0.884608 1 C pz 42 0.863481 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250603D+00
MO Center= -9.9D-01, -4.1D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.531190 2 C s 109 -1.841089 4 C s
156 1.602193 8 H s 14 -1.412123 1 C s
39 -1.339648 2 C s 146 -1.132643 7 H s
26 0.975235 1 C dxz 126 0.975772 5 H s
58 0.875687 2 C dzz 176 -0.825035 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333433D+00
MO Center= 1.8D-01, -1.4D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.901514 2 C s 10 1.815320 1 C s
126 -1.763146 5 H s 121 -1.155722 4 C dxz
146 -1.089353 7 H s 115 0.986851 4 C dxz
120 0.917967 4 C dxy 105 0.902085 4 C s
166 -0.891943 9 H s 123 -0.829853 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.351987D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.552477 1 C s 39 -1.978092 2 C s
120 -1.642404 4 C dxy 40 1.436034 2 C px
109 1.097932 4 C s 114 1.095628 4 C dxy
106 -1.010646 4 C px 42 -0.953921 2 C pz
176 -0.948195 10 H s 53 0.909834 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.384580D+00
MO Center= 1.9D-02, -3.9D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.933001 2 C s 109 -2.327096 4 C s
35 1.846466 2 C s 41 -1.798635 2 C py
53 1.644072 2 C dxx 64 1.600988 3 Cl s
40 -1.546176 2 C px 101 -1.474188 4 C s
10 -1.448088 1 C s 80 -1.418158 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.423113D+00
MO Center= -7.3D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.937498 1 C s 39 -3.549128 2 C s
11 2.549128 1 C px 6 -2.414212 1 C s
43 -2.081487 2 C s 40 2.007041 2 C px
146 1.957538 7 H s 109 1.852025 4 C s
27 -1.821672 1 C dyy 29 -1.801492 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.446193D+00
MO Center= 8.3D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.220306 4 C s 10 -2.146123 1 C s
39 -1.509888 2 C s 109 -1.374205 4 C s
42 -1.356179 2 C pz 137 1.291180 6 H s
126 -1.131971 5 H s 110 -0.991230 4 C px
136 -0.940535 6 H s 138 0.867475 6 H s
Vector 141 Occ=0.000000D+00 E= 3.493136D+00
MO Center= -1.2D-01, -9.0D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.397835 4 C s 6 1.218362 1 C s
53 -1.119020 2 C dxx 27 1.082394 1 C dyy
146 -1.043095 7 H s 43 -1.020341 2 C s
156 -0.907452 8 H s 24 0.892137 1 C dxx
35 -0.865322 2 C s 105 0.832210 4 C s
Vector 142 Occ=0.000000D+00 E= 3.516341D+00
MO Center= -5.0D-01, -6.5D-01, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.237774 2 C pz 43 -2.150108 2 C s
109 1.857662 4 C s 101 -1.669390 4 C s
176 1.657864 10 H s 40 1.551557 2 C px
136 1.525396 6 H s 41 -1.479337 2 C py
11 1.407436 1 C px 10 1.374119 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530187D+00
MO Center= -5.1D-01, -5.2D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.932070 2 C s 10 -2.988280 1 C s
40 -2.670849 2 C px 43 -2.047620 2 C s
11 -1.929979 1 C px 14 1.539089 1 C s
26 -1.394981 1 C dxz 105 -1.313555 4 C s
101 1.223289 4 C s 42 1.195956 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.539439D+00
MO Center= -8.1D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.072420 2 C s 41 1.982487 2 C py
25 -1.563783 1 C dxy 10 1.427015 1 C s
12 -1.323884 1 C py 57 1.314777 2 C dyz
136 -1.318825 6 H s 39 -1.208343 2 C s
28 1.078698 1 C dyz 101 1.030745 4 C s
Vector 145 Occ=0.000000D+00 E= 3.567663D+00
MO Center= -8.0D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.072061 8 H s 57 1.829803 2 C dyz
105 -1.762249 4 C s 9 -1.737173 1 C pz
10 1.395060 1 C s 176 1.329190 10 H s
109 1.226042 4 C s 126 -1.052230 5 H s
40 1.040419 2 C px 11 1.032800 1 C px
Vector 146 Occ=0.000000D+00 E= 3.595467D+00
MO Center= -2.1D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.315606 2 C s 109 3.051031 4 C s
43 -2.913492 2 C s 105 -2.041557 4 C s
176 1.898058 10 H s 42 1.658907 2 C pz
41 -1.637897 2 C py 58 -1.584501 2 C dzz
106 1.354132 4 C px 54 1.346029 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647662D+00
MO Center= -1.8D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.908346 2 C s 105 -2.812439 4 C s
55 2.753028 2 C dxz 176 2.578036 10 H s
156 2.204687 8 H s 109 1.977444 4 C s
54 -1.812242 2 C dxy 6 -1.676674 1 C s
107 -1.651082 4 C py 166 1.464976 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669604D+00
MO Center= -1.6D-01, -6.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.743462 2 C s 105 -3.279662 4 C s
39 2.837698 2 C s 6 2.571884 1 C s
14 -2.482520 1 C s 176 -2.479558 10 H s
107 -2.387205 4 C py 40 2.279436 2 C px
146 -1.921728 7 H s 166 -1.921220 9 H s
Vector 149 Occ=0.000000D+00 E= 3.693098D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.023792 8 H s 9 2.884797 1 C pz
166 2.744819 9 H s 28 -2.301215 1 C dyz
13 2.272677 1 C pz 176 2.099682 10 H s
57 1.990861 2 C dyz 39 1.929922 2 C s
43 1.874709 2 C s 105 -1.714873 4 C s
Vector 150 Occ=0.000000D+00 E= 3.712363D+00
MO Center= -8.2D-01, -4.8D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.133916 7 H s 8 -2.718798 1 C py
43 2.651561 2 C s 126 -2.572317 5 H s
166 -2.424550 9 H s 12 -1.971452 1 C py
55 1.616458 2 C dxz 25 1.548179 1 C dxy
109 -1.498319 4 C s 28 1.400621 1 C dyz
Vector 151 Occ=0.000000D+00 E= 3.737322D+00
MO Center= -2.5D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.077398 2 C s 14 -3.530976 1 C s
109 -3.104873 4 C s 101 2.985394 4 C s
136 -2.849453 6 H s 119 2.559209 4 C dxx
126 -2.225672 5 H s 176 -2.115953 10 H s
58 1.859516 2 C dzz 54 1.697189 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.807920D+00
MO Center= -1.4D+00, -5.6D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.400565 7 H s 120 -1.292589 4 C dxy
136 -1.285880 6 H s 54 -1.241470 2 C dxy
102 1.161804 4 C px 119 0.956778 4 C dxx
126 0.937290 5 H s 123 0.863299 4 C dyz
8 -0.796400 1 C py 27 -0.699273 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.850011D+00
MO Center= -5.2D-01, -1.0D+00, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.650855 6 H s 102 2.415621 4 C px
120 -2.071078 4 C dxy 146 1.806807 7 H s
123 1.724122 4 C dyz 119 1.627656 4 C dxx
126 1.618185 5 H s 39 -1.507271 2 C s
109 -1.493114 4 C s 54 -1.169459 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.948671D+00
MO Center= -5.3D-01, -1.1D+00, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.609028 2 C s 136 0.902314 6 H s
25 -0.837522 1 C dxy 176 -0.821085 10 H s
39 0.776433 2 C s 102 -0.740643 4 C px
119 -0.690357 4 C dxx 8 0.634758 1 C py
132 -0.546530 5 H px 129 0.540950 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979052D+00
MO Center= -7.6D-01, -6.2D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.857169 1 C s 109 -1.599604 4 C s
11 -1.499350 1 C px 136 -1.231405 6 H s
105 1.202949 4 C s 157 -1.148648 8 H s
57 1.123038 2 C dyz 40 -1.115080 2 C px
176 1.090124 10 H s 46 1.069337 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006354D+00
MO Center= 6.9D-01, -1.8D+00, 6.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.004610 2 C s 39 1.526843 2 C s
109 -0.981173 4 C s 80 -0.968702 3 Cl s
10 -0.954321 1 C s 64 -0.883035 3 Cl s
141 0.825881 6 H pz 144 -0.728557 6 H pz
108 0.640903 4 C pz 127 -0.619442 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020923D+00
MO Center= 3.2D-01, -1.6D+00, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.737509 2 C s 14 -1.224252 1 C s
39 -0.986541 2 C s 80 -0.925214 3 Cl s
121 -0.889129 4 C dxz 44 -0.726528 2 C px
120 -0.601191 4 C dxy 136 -0.590833 6 H s
109 -0.578557 4 C s 115 0.555714 4 C dxz
Vector 158 Occ=0.000000D+00 E= 4.043914D+00
MO Center= -7.0D-01, -6.0D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.198143 2 C pz 136 1.118272 6 H s
176 1.058868 10 H s 105 -0.903282 4 C s
14 -0.891015 1 C s 46 0.834178 2 C pz
177 0.837227 10 H s 39 0.828273 2 C s
119 -0.828743 4 C dxx 64 -0.818086 3 Cl s
Vector 159 Occ=0.000000D+00 E= 4.060765D+00
MO Center= -1.0D+00, -5.9D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.285773 1 C s 43 -2.171000 2 C s
11 -1.165614 1 C px 44 0.992490 2 C px
39 -0.929698 2 C s 105 0.860121 4 C s
147 -0.855875 7 H s 126 -0.847421 5 H s
6 0.804626 1 C s 64 0.806384 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.099026D+00
MO Center= -3.1D-01, -7.5D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.838998 2 C s 39 -1.530761 2 C s
41 1.520316 2 C py 105 1.239075 4 C s
40 1.071164 2 C px 14 -0.984732 1 C s
136 -0.956482 6 H s 166 0.829061 9 H s
64 -0.796645 3 Cl s 119 0.789526 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117537D+00
MO Center= -7.0D-01, -7.4D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.882517 2 C s 105 -1.293304 4 C s
43 -1.005522 2 C s 13 0.976343 1 C pz
14 0.969280 1 C s 107 -0.898939 4 C py
101 0.756226 4 C s 151 0.695229 7 H pz
154 -0.686171 7 H pz 35 -0.673198 2 C s
Vector 162 Occ=0.000000D+00 E= 4.136643D+00
MO Center= -1.9D-01, -1.1D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.132069 4 C s 41 1.379194 2 C py
42 -1.057248 2 C pz 10 -1.023873 1 C s
182 0.975036 10 H px 39 -0.962493 2 C s
179 -0.929694 10 H px 40 -0.910793 2 C px
107 0.901497 4 C py 36 0.771260 2 C px
Vector 163 Occ=0.000000D+00 E= 4.150364D+00
MO Center= -1.4D+00, -3.6D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.097416 1 C py 41 -0.908127 2 C py
163 -0.823754 8 H py 160 0.811515 8 H py
28 0.785136 1 C dyz 43 0.785736 2 C s
10 0.742379 1 C s 13 0.746072 1 C pz
40 0.697964 2 C px 14 -0.679929 1 C s
Vector 164 Occ=0.000000D+00 E= 4.195107D+00
MO Center= -4.8D-01, -1.3D+00, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.992964 2 C s 105 -2.330483 4 C s
107 -1.494487 4 C py 10 -1.403954 1 C s
106 1.114235 4 C px 12 0.958731 1 C py
35 -0.938781 2 C s 41 -0.891054 2 C py
40 -0.765365 2 C px 43 0.750418 2 C s
Vector 165 Occ=0.000000D+00 E= 4.286108D+00
MO Center= -9.6D-01, -7.4D-01, -5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.304390 1 C s 39 -2.289011 2 C s
105 2.151156 4 C s 11 1.448706 1 C px
126 -1.202452 5 H s 121 -1.092830 4 C dxz
40 -0.955405 2 C px 103 -0.902180 4 C py
14 0.804765 1 C s 64 -0.797813 3 Cl s
Vector 166 Occ=0.000000D+00 E= 4.305394D+00
MO Center= -7.5D-01, -6.4D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.650190 2 C s 39 2.905704 2 C s
136 2.209284 6 H s 109 -2.033741 4 C s
105 -1.941152 4 C s 64 -1.765533 3 Cl s
14 1.680991 1 C s 119 -1.468840 4 C dxx
126 1.253114 5 H s 146 -1.230503 7 H s
Vector 167 Occ=0.000000D+00 E= 4.568473D+00
MO Center= -2.7D-01, -6.9D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.243432 2 C s 64 3.534414 3 Cl s
80 -3.446233 3 Cl s 14 2.427582 1 C s
63 2.077110 3 Cl s 93 -1.416711 3 Cl dyy
95 -1.383877 3 Cl dzz 90 -1.341279 3 Cl dxx
62 -1.148768 3 Cl s 177 -1.085379 10 H s
Vector 168 Occ=0.000000D+00 E= 4.608289D+00
MO Center= 4.2D-01, 7.3D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.789829 3 Cl s 63 6.600055 3 Cl s
90 -4.180431 3 Cl dxx 93 -4.115473 3 Cl dyy
95 -4.103296 3 Cl dzz 43 -3.821699 2 C s
109 3.686495 4 C s 62 -3.563849 3 Cl s
84 -3.094804 3 Cl dxx 87 -3.104996 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.838751D+00
MO Center= -2.1D-01, -8.2D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.645370 2 C s 36 -1.546948 2 C px
7 -1.355121 1 C px 80 -1.236550 3 Cl s
40 -1.076750 2 C px 64 0.980421 3 Cl s
39 -0.956491 2 C s 24 -0.923850 1 C dxx
103 0.920753 4 C py 6 -0.906359 1 C s
Vector 170 Occ=0.000000D+00 E= 4.970482D+00
MO Center= 4.7D-02, -9.1D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.777891 2 C s 14 -1.846592 1 C s
103 -1.225973 4 C py 109 -1.148741 4 C s
37 -1.132810 2 C py 56 0.966997 2 C dyy
38 0.958259 2 C pz 101 -0.939465 4 C s
10 0.881200 1 C s 177 -0.869176 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998903D+00
MO Center= 2.1D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.136826 4 C px 102 1.070747 4 C px
137 1.060696 6 H s 46 -0.945103 2 C pz
139 0.870066 6 H px 138 0.752885 6 H s
156 -0.714571 8 H s 9 0.708328 1 C pz
127 -0.694731 5 H s 178 -0.670217 10 H s
Vector 172 Occ=0.000000D+00 E= 5.035587D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.335556 4 C s 166 -1.285740 9 H s
22 1.123875 1 C dyz 126 1.073663 5 H s
8 -1.058055 1 C py 9 -1.059446 1 C pz
64 1.005939 3 Cl s 55 -0.795828 2 C dxz
176 -0.790164 10 H s 57 -0.678736 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050910D+00
MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.639869 2 C s 109 -2.144236 4 C s
146 -1.178911 7 H s 8 1.167792 1 C py
54 1.020752 2 C dxy 9 -0.971995 1 C pz
14 -0.867437 1 C s 39 -0.832329 2 C s
156 0.791810 8 H s 150 0.770118 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711199D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.036234 2 C s 101 5.375363 4 C s
43 -4.217140 2 C s 35 3.902184 2 C s
105 3.454634 4 C s 113 -2.349063 4 C dxx
116 -2.360622 4 C dyy 118 -2.343697 4 C dzz
50 -2.266218 2 C dyy 47 -2.240038 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794774D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.107424 1 C s 6 5.892675 1 C s
39 3.545947 2 C s 105 -3.171528 4 C s
18 -2.820392 1 C dxx 21 -2.815859 1 C dyy
23 -2.823793 1 C dzz 27 -2.275038 1 C dyy
24 -2.218304 1 C dxx 35 2.204699 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840434D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.584456 2 C s 105 -5.058033 4 C s
10 -4.751167 1 C s 101 -3.813213 4 C s
35 3.560133 2 C s 6 -2.887020 1 C s
52 -2.015898 2 C dzz 50 -1.985044 2 C dyy
58 -1.984103 2 C dzz 47 -1.956423 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441551D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.021855 3 Cl s 63 4.806215 3 Cl s
61 -3.153939 3 Cl s 84 -2.579920 3 Cl dxx
87 -2.582741 3 Cl dyy 89 -2.582270 3 Cl dzz
90 -2.008337 3 Cl dxx 93 -1.994312 3 Cl dyy
95 -1.995111 3 Cl dzz 80 -1.474299 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613704D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.575581 3 Cl pz 67 2.553560 3 Cl pz
69 -2.306755 3 Cl py 66 -2.286793 3 Cl py
73 -1.835832 3 Cl pz 43 1.825906 2 C s
72 1.641231 3 Cl py 109 -1.177907 4 C s
76 1.005977 3 Cl pz 75 -0.895832 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615952D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251469 3 Cl px 65 3.224106 3 Cl px
71 -2.318384 3 Cl px 74 1.270461 3 Cl px
69 -0.855303 3 Cl py 66 -0.848156 3 Cl py
70 -0.815293 3 Cl pz 67 -0.808523 3 Cl pz
72 0.611061 3 Cl py 77 -0.593418 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723089D+01
MO Center= 4.8D-01, 9.5D-01, 7.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.504578 3 Cl py 69 2.500981 3 Cl py
67 2.225903 3 Cl pz 70 2.222433 3 Cl pz
39 2.000455 2 C s 72 -1.943204 3 Cl py
73 -1.730146 3 Cl pz 75 1.404602 3 Cl py
43 -1.389268 2 C s 76 1.259336 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463050D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.875422 4 C s 39 5.623854 2 C s
101 5.600632 4 C s 97 -3.949056 4 C s
43 -3.630409 2 C s 116 -2.399992 4 C dyy
118 -2.389989 4 C dzz 113 -2.365258 4 C dxx
14 2.341842 1 C s 96 2.243359 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496846D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.322825 1 C s 6 5.393698 1 C s
2 -4.066789 1 C s 39 4.030003 2 C s
105 -3.300335 4 C s 18 -2.485694 1 C dxx
24 -2.491272 1 C dxx 21 -2.454621 1 C dyy
23 -2.465853 1 C dzz 27 -2.410058 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535837D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.082234 2 C s 10 -5.631702 1 C s
105 -4.779773 4 C s 35 3.912070 2 C s
31 -3.774814 2 C s 43 -3.526012 2 C s
58 -2.910522 2 C dzz 53 -2.773093 2 C dxx
56 -2.781806 2 C dyy 109 2.686840 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764379 3 Cl s
59 -1.555374 3 Cl s 64 1.153160 3 Cl s
63 1.091637 3 Cl s 62 0.778576 3 Cl s
84 -0.619331 3 Cl dxx 87 -0.619878 3 Cl dyy
89 -0.619782 3 Cl dzz 90 -0.455836 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.985 0.986 0.963 0.994 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.907 0.984 0.993 0.989 0.973 0.984 0.772 0.730 0.984 0.888
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.867 0.853 0.849 0.672 0.604 0.593 0.880 0.634 0.951 0.705
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.671 0.937 0.817 0.762 0.993 0.970 0.985 0.990 0.967 0.942
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.957 0.992 0.972 0.974 0.995 0.993 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.984 0.950 0.939 0.922 0.987 0.822 0.814 0.837 0.815 0.734
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.753 0.987 0.976 0.795 0.793 0.971 0.983 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.995 0.984 0.966 0.951 0.993 0.983 0.974 0.990 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 0.993 0.996 0.994 0.985 0.990 0.990 0.996 0.992 0.875 0.875
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 0.998 0.997 0.993 0.998 0.906 0.914 0.936 0.934 0.942
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.928 0.964 0.981 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.993 0.991 0.979 0.825 0.818 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.962 0.963 0.962 0.885 0.906 0.936
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.840 0.915 0.977 0.957 0.943 0.933 0.863 0.887 0.982 0.966
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.970 0.994 0.992 0.986 0.732 0.991 0.758 0.961 0.991 0.941
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.917 0.984 0.979 0.971 0.762 0.762 0.968 0.978 0.977 0.726
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.726 0.939 0.953 0.957 0.934 0.934 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.02087427 y = 0.07217294 z = 0.21217884
moments of inertia (a.u.)
------------------
377.089447472859 -38.965615728995 -86.931726151506
-38.965615728995 305.329973088516 -111.317783608300
-86.931726151506 -111.317783608300 466.671453359340
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.299232 0.961005 1.935344 -3.195581
1 0 1 0 -0.623440 2.283959 -0.230552 -2.676847
1 0 0 1 -0.548095 -2.545330 -2.761671 4.758907
2 2 0 0 -23.803280 -74.239087 -72.485013 122.920820
2 1 1 0 -0.599720 -7.543705 -9.822403 16.766388
2 1 0 1 -0.428204 -23.679387 -23.462937 46.714119
2 0 2 0 -24.800440 -93.045033 -82.707423 150.952017
2 0 1 1 -0.939663 -28.912418 -26.697924 54.670679
2 0 0 2 -24.586513 -45.116574 -43.017236 63.547297
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942748 -0.579684 -1.034824 0.000080 -0.000705 0.000224
2 C -0.083967 -0.565231 -0.964739 -0.000529 0.000022 -0.000166
3 Cl 0.928697 1.841719 1.400575 0.000059 0.000091 -0.000009
4 C 1.055317 -2.986131 -0.257335 0.000411 0.000299 -0.000407
5 H 0.068589 -4.217251 1.038124 -0.000101 -0.000126 0.000075
6 H 3.010967 -3.373188 -0.677756 -0.000164 -0.000181 0.000144
7 H -3.673151 1.288900 -1.484653 0.000115 0.000064 -0.000029
8 H -3.696644 -1.158669 0.791408 -0.000022 0.000308 -0.000036
9 H -3.582311 -1.912330 -2.472209 0.000071 0.000150 -0.000016
10 H 0.717518 0.172749 -2.704387 0.000081 0.000078 0.000221
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.84 |
----------------------------------------
| WALL | 0.06 | 35.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -578.04846330 -1.3D-05 0.00024 0.00008 0.01180 0.03354 5171.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51328 -0.00024
2 Stretch 1 7 1.08803 0.00002
3 Stretch 1 8 1.08948 -0.00011
4 Stretch 1 9 1.09106 -0.00010
5 Stretch 2 3 1.86445 0.00007
6 Stretch 2 4 1.46451 0.00002
7 Stretch 2 10 1.08622 -0.00013
8 Stretch 4 5 1.08029 0.00017
9 Stretch 4 6 1.07816 -0.00015
10 Bend 1 2 3 107.89272 0.00001
11 Bend 1 2 4 114.41719 -0.00004
12 Bend 1 2 10 111.80123 0.00007
13 Bend 2 1 7 110.84853 -0.00014
14 Bend 2 1 8 110.22742 0.00008
15 Bend 2 1 9 109.29612 -0.00000
16 Bend 2 4 5 119.39057 -0.00008
17 Bend 2 4 6 120.56889 0.00017
18 Bend 3 2 4 107.91899 0.00005
19 Bend 3 2 10 102.18848 -0.00006
20 Bend 4 2 10 111.73966 -0.00003
21 Bend 5 4 6 118.70663 -0.00009
22 Bend 7 1 8 108.63640 -0.00002
23 Bend 7 1 9 108.94692 0.00003
24 Bend 8 1 9 108.84669 0.00005
25 Torsion 1 2 4 5 -31.89778 0.00002
26 Torsion 1 2 4 6 161.45738 0.00001
27 Torsion 3 2 1 7 57.24066 -0.00000
28 Torsion 3 2 1 8 -63.07425 0.00005
29 Torsion 3 2 1 9 177.33715 -0.00006
30 Torsion 3 2 4 5 88.19581 0.00004
31 Torsion 3 2 4 6 -78.44903 0.00003
32 Torsion 4 2 1 7 177.34889 0.00004
33 Torsion 4 2 1 8 57.03399 0.00009
34 Torsion 4 2 1 9 -62.55462 -0.00002
35 Torsion 5 4 2 10 -160.22291 -0.00002
36 Torsion 6 4 2 10 33.13224 -0.00003
37 Torsion 7 1 2 10 -54.35710 0.00003
38 Torsion 8 1 2 10 -174.67200 0.00009
39 Torsion 9 1 2 10 65.73940 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5168.9
Time prior to 1st pass: 5168.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484509615 -7.34D+02 2.87D-05 2.02D-05 5191.3
2.84D-05 1.62D-05
d= 0,ls=0.0,diis 2 -578.0484655022 -1.45D-05 7.22D-06 5.70D-07 5213.7
7.23D-06 8.26D-07
d= 0,ls=0.0,diis 3 -578.0484667027 -1.20D-06 4.70D-06 5.32D-08 5236.1
3.73D-06 1.36D-07
d= 0,ls=0.0,diis 4 -578.0484669184 -2.16D-07 1.46D-06 3.37D-08 5258.5
1.53D-06 4.33D-08
Total DFT energy = -578.048466918392
One electron energy = -1102.661652991217
Coulomb energy = 415.179590072042
Exchange-Corr. energy = -46.664347897522
Nuclear repulsion energy = 156.097943898306
Numeric. integr. density = 40.999990773841
Total iterative time = 89.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026533D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061565D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453159 2 C s
39 0.072681 2 C s 43 -0.026888 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056960D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048922 4 C s 101 0.031527 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054758D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453583 1 C s
10 0.052680 1 C s 6 0.030904 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794962D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498408 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521191D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940274 3 Cl py 67 0.764588 3 Cl pz
65 0.254735 3 Cl px 69 0.254915 3 Cl py
70 0.207286 3 Cl pz 68 0.069065 3 Cl px
72 0.034717 3 Cl py 73 0.028504 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513695D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.738507 3 Cl px 66 -0.740643 3 Cl py
67 0.664292 3 Cl pz 68 0.200108 3 Cl px
69 -0.200684 3 Cl py 70 0.179998 3 Cl pz
71 0.026687 3 Cl px 72 -0.026520 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513312D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.961670 3 Cl px 67 -0.713072 3 Cl pz
66 0.319324 3 Cl py 68 0.260570 3 Cl px
70 -0.193207 3 Cl pz 69 0.086525 3 Cl py
71 0.034658 3 Cl px 73 -0.025726 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.650502D-01
MO Center= 8.1D-02, 6.4D-02, 2.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423289 3 Cl s 35 0.312211 2 C s
62 -0.247370 3 Cl s 101 0.169432 4 C s
6 0.149593 1 C s 64 0.136733 3 Cl s
61 -0.128686 3 Cl s 31 -0.109184 2 C s
105 0.091263 4 C s 80 0.088771 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581696D-01
MO Center= -1.4D-03, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500829 3 Cl s 62 -0.291939 3 Cl s
6 -0.215221 1 C s 101 -0.205488 4 C s
64 0.195415 3 Cl s 35 -0.165493 2 C s
61 -0.152172 3 Cl s 105 -0.100382 4 C s
109 -0.098452 4 C s 43 0.090265 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966247D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340992 4 C s 6 0.334351 1 C s
105 -0.166885 4 C s 10 0.129368 1 C s
2 -0.118575 1 C s 97 0.118687 4 C s
36 -0.098425 2 C px 1 -0.077434 1 C s
96 0.076669 4 C s 146 0.069636 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740907D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336468 2 C s 101 -0.207406 4 C s
6 -0.159029 1 C s 63 -0.156890 3 Cl s
176 0.116665 10 H s 105 -0.112239 4 C s
175 0.111412 10 H s 31 -0.102453 2 C s
64 -0.097117 3 Cl s 103 0.096347 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646824D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194608 2 C s 102 0.184983 4 C px
136 0.156155 6 H s 38 -0.148491 2 C pz
98 0.128440 4 C px 135 0.115484 6 H s
42 -0.108788 2 C pz 9 -0.100093 1 C pz
34 -0.097314 2 C pz 176 0.096192 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233967D-01
MO Center= -6.6D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178761 1 C py 37 0.155188 2 C py
166 -0.153212 9 H s 64 -0.149379 3 Cl s
76 -0.137478 3 Cl pz 75 -0.124393 3 Cl py
4 0.122211 1 C py 74 -0.116859 3 Cl px
165 -0.115050 9 H s 12 0.113381 1 C py
Vector 15 Occ=1.000000D+00 E=-5.110567D-01
MO Center= -2.5D-01, -9.3D-01, -9.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186775 4 C py 126 -0.165076 5 H s
36 0.142670 2 C px 156 0.135886 8 H s
99 0.126513 4 C py 7 -0.123002 1 C px
75 -0.121869 3 Cl py 125 -0.122470 5 H s
9 0.111351 1 C pz 38 0.109552 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.567605D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181988 2 C px 7 0.169453 1 C px
75 0.155695 3 Cl py 40 -0.141885 2 C px
102 0.124553 4 C px 104 -0.123559 4 C pz
9 0.121401 1 C pz 76 0.120924 3 Cl pz
136 0.117829 6 H s 32 -0.116983 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471548D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169854 1 C py 156 -0.164937 8 H s
43 -0.160178 2 C s 76 0.151206 3 Cl pz
146 0.143186 7 H s 12 0.139779 1 C py
9 -0.136179 1 C pz 37 -0.135688 2 C py
103 0.122272 4 C py 155 -0.122454 8 H s
Vector 18 Occ=1.000000D+00 E=-4.365332D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214842 3 Cl py 166 -0.147681 9 H s
66 -0.137787 3 Cl py 8 0.135702 1 C py
102 -0.134718 4 C px 9 0.132523 1 C pz
38 -0.117467 2 C pz 76 0.115497 3 Cl pz
42 -0.110995 2 C pz 78 0.111078 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654580D-01
MO Center= 3.9D-01, 6.9D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.312962 3 Cl px 76 0.311624 3 Cl pz
75 -0.280259 3 Cl py 77 0.211896 3 Cl px
78 -0.203815 3 Cl py 79 0.204001 3 Cl pz
65 -0.192536 3 Cl px 67 -0.192313 3 Cl pz
66 0.172284 3 Cl py 43 -0.148755 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583419D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.419162 3 Cl px 76 -0.296691 3 Cl pz
77 0.289301 3 Cl px 65 -0.257640 3 Cl px
79 -0.208996 3 Cl pz 71 0.196462 3 Cl px
67 0.181709 3 Cl pz 75 0.139932 3 Cl py
73 -0.138393 3 Cl pz 176 -0.133304 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862947D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.332238 4 C pz 104 0.302562 4 C pz
75 0.274685 3 Cl py 43 0.247344 2 C s
107 0.206175 4 C py 80 -0.198625 3 Cl s
100 0.197733 4 C pz 78 0.194455 3 Cl py
103 0.187073 4 C py 66 -0.162881 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.172613D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.027533 1 C s 109 3.023309 4 C s
43 -1.859744 2 C s 178 -1.608991 10 H s
168 -1.544365 9 H s 128 -1.181213 5 H s
138 -1.109683 6 H s 44 0.993878 2 C px
148 -0.861502 7 H s 46 -0.835424 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.335341D-02
MO Center= -4.7D-01, -1.1D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.194537 2 C s 14 -4.330851 1 C s
178 -3.246909 10 H s 128 2.178096 5 H s
158 1.477394 8 H s 109 -1.360920 4 C s
138 -1.096272 6 H s 110 0.829229 4 C px
80 -0.753557 3 Cl s 45 0.736626 2 C py
Vector 24 Occ=0.000000D+00 E= 1.560840D-02
MO Center= 1.6D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.201851 1 C s 109 -2.979906 4 C s
138 2.971405 6 H s 148 -1.924241 7 H s
128 1.491541 5 H s 110 -1.018599 4 C px
178 -0.907361 10 H s 168 -0.827000 9 H s
43 -0.765218 2 C s 158 -0.753201 8 H s
Vector 25 Occ=0.000000D+00 E= 3.112363D-02
MO Center= -2.1D+00, -8.4D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.616994 9 H s 148 -2.384667 7 H s
158 -2.312148 8 H s 43 1.935112 2 C s
14 -1.295292 1 C s 16 1.212358 1 C py
17 1.175214 1 C pz 80 -0.739572 3 Cl s
15 -0.486508 1 C px 44 -0.462245 2 C px
Vector 26 Occ=0.000000D+00 E= 3.896312D-02
MO Center= -5.0D-02, -8.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.516593 2 C s 14 -4.631364 1 C s
138 4.650782 6 H s 128 -3.923284 5 H s
178 -3.815319 10 H s 109 -3.350174 4 C s
110 -2.160256 4 C px 148 2.101228 7 H s
80 -1.606511 3 Cl s 112 1.597140 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.801621D-02
MO Center= -4.0D-01, 8.1D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.671936 2 C s 128 3.936594 5 H s
80 -3.905400 3 Cl s 138 -3.550557 6 H s
158 -3.325934 8 H s 46 3.003759 2 C pz
109 -2.713304 4 C s 148 2.713627 7 H s
110 2.631120 4 C px 14 1.888618 1 C s
Vector 28 Occ=0.000000D+00 E= 4.903180D-02
MO Center= -3.0D-01, 3.1D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.089256 2 C s 109 -7.104453 4 C s
148 3.445135 7 H s 158 -3.392528 8 H s
14 -2.980868 1 C s 80 2.867745 3 Cl s
45 -2.375409 2 C py 128 2.309964 5 H s
110 1.881056 4 C px 44 -1.369689 2 C px
Vector 29 Occ=0.000000D+00 E= 7.378112D-02
MO Center= 3.0D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.855732 2 C s 109 -10.155359 4 C s
14 -8.305098 1 C s 168 -3.907304 9 H s
178 3.880137 10 H s 46 3.419625 2 C pz
15 -3.194971 1 C px 45 -3.051007 2 C py
111 -2.726762 4 C py 44 -2.412631 2 C px
Vector 30 Occ=0.000000D+00 E= 8.728681D-02
MO Center= -5.6D-01, -3.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.256834 4 C s 45 4.657978 2 C py
43 -3.939719 2 C s 80 -2.660580 3 Cl s
111 2.667078 4 C py 158 -2.660827 8 H s
16 -2.311603 1 C py 128 1.405460 5 H s
14 1.244380 1 C s 15 -1.173630 1 C px
Vector 31 Occ=0.000000D+00 E= 8.986288D-02
MO Center= -5.8D-01, -5.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.622740 2 C s 14 -11.776328 1 C s
109 -6.608426 4 C s 44 -4.998727 2 C px
15 -4.595226 1 C px 178 2.392915 10 H s
80 -2.028113 3 Cl s 110 2.012012 4 C px
148 -1.956635 7 H s 45 -1.813323 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055170D-01
MO Center= -2.0D-01, 1.7D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.085016 2 C s 109 -11.467703 4 C s
14 -5.636708 1 C s 45 -4.846910 2 C py
111 -3.793046 4 C py 168 3.177753 9 H s
17 2.623842 1 C pz 15 -2.511997 1 C px
138 -2.474745 6 H s 158 -2.416296 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105965D-01
MO Center= 2.2D-01, -3.4D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.625024 2 C s 14 -4.033622 1 C s
128 -3.480665 5 H s 111 -2.551134 4 C py
158 2.556705 8 H s 44 -2.414981 2 C px
80 -2.136638 3 Cl s 45 1.543021 2 C py
46 1.303023 2 C pz 110 1.265769 4 C px
Vector 34 Occ=0.000000D+00 E= 1.255142D-01
MO Center= -3.8D-01, -1.1D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.353841 4 C s 14 -12.779310 1 C s
43 -11.479174 2 C s 44 -8.695910 2 C px
46 -7.479998 2 C pz 45 6.958298 2 C py
111 5.220039 4 C py 80 5.172463 3 Cl s
15 -4.900510 1 C px 158 -4.861731 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289595D-01
MO Center= 7.2D-01, -3.8D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.813838 1 C s 44 9.275141 2 C px
109 -7.183145 4 C s 111 -3.976430 4 C py
112 3.387653 4 C pz 128 -3.296952 5 H s
15 3.220331 1 C px 178 -2.543884 10 H s
81 -1.991263 3 Cl px 43 1.785648 2 C s
Vector 36 Occ=0.000000D+00 E= 1.296240D-01
MO Center= -3.8D-01, -1.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.863959 1 C s 43 -11.806187 2 C s
44 5.161389 2 C px 80 4.309616 3 Cl s
15 3.574571 1 C px 46 -3.275983 2 C pz
111 -3.004141 4 C py 128 -2.897790 5 H s
45 -2.091408 2 C py 82 -1.690186 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323102D-01
MO Center= 1.0D-01, -1.7D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.996566 2 C s 80 -10.541296 3 Cl s
14 -6.625623 1 C s 46 5.754136 2 C pz
109 -4.723991 4 C s 45 4.275234 2 C py
15 -3.509972 1 C px 83 3.265737 3 Cl pz
17 -2.638833 1 C pz 111 -2.033183 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368146D-01
MO Center= -3.9D-01, -6.9D-02, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.676644 2 C px 109 -3.875931 4 C s
168 3.846366 9 H s 111 -3.476271 4 C py
128 -3.489378 5 H s 15 3.228465 1 C px
43 -2.757880 2 C s 105 2.086483 4 C s
110 -1.720204 4 C px 82 -1.655494 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.488640D-01
MO Center= -3.3D-01, -6.3D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.382400 2 C s 14 -9.966159 1 C s
110 5.408374 4 C px 138 -5.082566 6 H s
178 -4.313722 10 H s 148 4.106430 7 H s
109 -3.338807 4 C s 158 3.058874 8 H s
128 2.634902 5 H s 16 -2.375685 1 C py
Vector 40 Occ=0.000000D+00 E= 1.515845D-01
MO Center= -2.0D-01, -5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.254856 1 C s 109 -6.515449 4 C s
46 5.010568 2 C pz 138 -4.947861 6 H s
148 4.881324 7 H s 178 4.732125 10 H s
110 4.673878 4 C px 16 -4.437340 1 C py
111 -4.117240 4 C py 15 3.321749 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619679D-01
MO Center= 5.7D-01, -9.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.458624 4 C s 14 -13.990435 1 C s
44 -7.801553 2 C px 46 5.159787 2 C pz
178 5.024485 10 H s 138 -4.609603 6 H s
15 -3.828347 1 C px 112 -3.182100 4 C pz
111 3.153486 4 C py 105 -3.061667 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692279D-01
MO Center= -5.5D-01, -1.0D+00, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.949112 2 C s 14 -24.602225 1 C s
138 8.048479 6 H s 128 -7.655646 5 H s
109 -6.834096 4 C s 110 -6.745002 4 C px
15 -5.141869 1 C px 112 4.934115 4 C pz
178 -4.707410 10 H s 111 -2.729971 4 C py
Vector 43 Occ=0.000000D+00 E= 1.836722D-01
MO Center= -1.1D+00, -7.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.855234 2 C s 109 -25.680379 4 C s
14 -7.782789 1 C s 110 6.899656 4 C px
45 -6.682834 2 C py 148 6.416898 7 H s
46 5.970450 2 C pz 16 -4.959690 1 C py
168 -4.817926 9 H s 111 -4.586262 4 C py
Vector 44 Occ=0.000000D+00 E= 1.844739D-01
MO Center= -7.8D-01, -7.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.755561 2 C s 109 -17.192906 4 C s
14 -16.681621 1 C s 80 -10.373033 3 Cl s
44 -6.896426 2 C px 158 -6.166856 8 H s
168 5.576458 9 H s 110 5.509942 4 C px
46 5.073133 2 C pz 17 4.803687 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.160981D-01
MO Center= -8.5D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.480927 4 C s 43 -7.890816 2 C s
45 5.833765 2 C py 178 -4.159996 10 H s
46 -3.694162 2 C pz 14 3.534646 1 C s
111 3.100499 4 C py 147 -2.581361 7 H s
158 -2.205233 8 H s 177 -2.102426 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305302D-01
MO Center= -7.8D-01, -8.8D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.627978 2 C s 14 -15.358874 1 C s
44 -7.890443 2 C px 15 -3.922981 1 C px
80 -3.642200 3 Cl s 110 3.270726 4 C px
127 3.146905 5 H s 109 -2.943604 4 C s
128 2.555203 5 H s 112 -2.329295 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.383265D-01
MO Center= -6.4D-01, -1.5D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.805445 4 C s 43 -17.398126 2 C s
80 -11.924338 3 Cl s 45 9.058489 2 C py
14 6.948891 1 C s 110 -5.395266 4 C px
111 4.403774 4 C py 16 3.052236 1 C py
64 2.957932 3 Cl s 147 -2.897431 7 H s
Vector 48 Occ=0.000000D+00 E= 2.497575D-01
MO Center= 1.7D-01, -3.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.106305 2 C s 80 -19.184466 3 Cl s
14 -9.252833 1 C s 46 7.927361 2 C pz
82 4.269226 3 Cl py 137 -3.702589 6 H s
110 3.589560 4 C px 138 -3.561892 6 H s
83 3.345831 3 Cl pz 10 -2.996036 1 C s
Vector 49 Occ=0.000000D+00 E= 2.839134D-01
MO Center= 2.5D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.694735 2 C s 109 -9.545991 4 C s
14 -8.365028 1 C s 44 5.062198 2 C px
110 -4.912594 4 C px 177 -4.091384 10 H s
112 3.993150 4 C pz 138 3.685239 6 H s
128 -3.655935 5 H s 111 -3.568428 4 C py
Vector 50 Occ=0.000000D+00 E= 2.988957D-01
MO Center= -8.3D-01, -2.6D-01, -4.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.967158 1 C s 43 -19.756705 2 C s
10 9.519742 1 C s 109 8.772604 4 C s
39 -8.270320 2 C s 178 4.402553 10 H s
147 -4.056009 7 H s 148 -3.899549 7 H s
157 -3.653035 8 H s 105 3.158985 4 C s
Vector 51 Occ=0.000000D+00 E= 3.042563D-01
MO Center= -3.4D-03, -7.2D-01, -2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.721556 1 C s 43 -7.898129 2 C s
109 -6.858941 4 C s 110 6.621830 4 C px
46 5.050219 2 C pz 15 4.779223 1 C px
138 -4.802094 6 H s 45 -3.869920 2 C py
39 -3.703106 2 C s 178 3.663417 10 H s
Vector 52 Occ=0.000000D+00 E= 3.375180D-01
MO Center= -7.0D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.173615 2 C s 109 -24.686502 4 C s
80 -18.491253 3 Cl s 46 7.922391 2 C pz
157 -5.769900 8 H s 177 -5.452878 10 H s
14 5.211593 1 C s 111 -5.175291 4 C py
110 4.655704 4 C px 167 -3.950110 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155502D-01
MO Center= -5.8D-01, -4.6D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.153935 4 C s 10 -5.729875 1 C s
14 -3.507894 1 C s 167 2.493800 9 H s
101 -2.460707 4 C s 44 -2.185019 2 C px
6 2.045721 1 C s 16 1.686239 1 C py
168 1.675006 9 H s 39 -1.598560 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216668D-01
MO Center= 1.6D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.126705 2 C s 109 -6.547343 4 C s
14 -6.159000 1 C s 105 -5.440347 4 C s
10 -4.738428 1 C s 80 -4.685757 3 Cl s
39 -2.614637 2 C s 46 2.608420 2 C pz
45 -2.423089 2 C py 82 2.077674 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.409221D-01
MO Center= -4.8D-01, 2.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.832872 2 C s 109 -6.313783 4 C s
46 5.056882 2 C pz 105 -3.973072 4 C s
10 -3.874060 1 C s 178 3.642151 10 H s
110 3.458101 4 C px 39 3.351924 2 C s
44 -3.342258 2 C px 64 -2.890430 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.474939D-01
MO Center= -3.2D-01, -8.1D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.306064 1 C s 43 4.722917 2 C s
128 4.225928 5 H s 80 -3.882045 3 Cl s
110 3.900113 4 C px 138 -3.595184 6 H s
147 -3.003211 7 H s 112 -2.744559 4 C pz
137 -2.309133 6 H s 14 2.288066 1 C s
Vector 57 Occ=0.000000D+00 E= 4.543091D-01
MO Center= 3.3D-01, -2.6D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.209843 4 C s 43 -9.236258 2 C s
105 -4.490541 4 C s 39 3.951995 2 C s
64 -3.103201 3 Cl s 45 2.955742 2 C py
14 2.383736 1 C s 111 2.078286 4 C py
148 -2.050890 7 H s 10 1.944638 1 C s
Vector 58 Occ=0.000000D+00 E= 4.779230D-01
MO Center= -1.3D-01, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.237576 4 C s 39 -6.022944 2 C s
10 5.746187 1 C s 43 -3.896762 2 C s
64 2.848666 3 Cl s 14 -2.748544 1 C s
109 -2.418649 4 C s 17 -2.094331 1 C pz
46 2.055069 2 C pz 101 -1.935390 4 C s
Vector 59 Occ=0.000000D+00 E= 4.921657D-01
MO Center= 7.4D-02, 1.2D-01, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.887099 4 C s 10 6.245031 1 C s
43 -4.045463 2 C s 80 3.079421 3 Cl s
14 -2.903895 1 C s 39 -2.606815 2 C s
6 -1.791227 1 C s 137 -1.788190 6 H s
44 -1.763046 2 C px 16 -1.671110 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960566D-01
MO Center= 2.3D-01, 8.1D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.499956 2 C s 10 4.456461 1 C s
14 -4.242397 1 C s 44 -2.728309 2 C px
43 1.996029 2 C s 15 -1.837820 1 C px
77 1.776641 3 Cl px 138 1.378815 6 H s
6 -1.311673 1 C s 35 1.280008 2 C s
Vector 61 Occ=0.000000D+00 E= 5.070010D-01
MO Center= -2.3D-01, 1.3D-01, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.958658 2 C s 14 -10.168347 1 C s
39 -8.200995 2 C s 10 7.923855 1 C s
109 -7.456972 4 C s 46 7.215649 2 C pz
80 -5.140010 3 Cl s 44 -4.181718 2 C px
178 4.039365 10 H s 45 -2.619290 2 C py
Vector 62 Occ=0.000000D+00 E= 5.197939D-01
MO Center= 3.0D-02, -2.9D-01, -4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.988205 2 C s 14 -12.719087 1 C s
80 -6.404009 3 Cl s 105 -4.422714 4 C s
44 -3.070146 2 C px 15 -2.619359 1 C px
177 -2.047608 10 H s 10 1.993048 1 C s
40 1.889478 2 C px 64 1.792128 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.279792D-01
MO Center= 2.6D-01, -4.8D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.488268 2 C s 43 -9.112606 2 C s
109 6.283647 4 C s 14 -3.895370 1 C s
105 -3.501499 4 C s 45 2.841018 2 C py
46 -2.767862 2 C pz 111 2.714093 4 C py
35 -2.509036 2 C s 44 -2.450606 2 C px
Vector 64 Occ=0.000000D+00 E= 5.463452D-01
MO Center= 2.6D-02, -8.8D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.008319 4 C s 109 -3.931874 4 C s
43 2.987650 2 C s 138 2.810355 6 H s
46 -1.920961 2 C pz 101 -1.874731 4 C s
110 -1.831692 4 C px 168 1.825303 9 H s
112 1.684166 4 C pz 14 -1.667800 1 C s
Vector 65 Occ=0.000000D+00 E= 5.542732D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.450632 2 C s 10 -7.381111 1 C s
14 3.644116 1 C s 177 -3.277087 10 H s
35 -3.117785 2 C s 6 2.111356 1 C s
158 -2.059018 8 H s 80 -2.035269 3 Cl s
53 -1.883835 2 C dxx 56 -1.872403 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.682162D-01
MO Center= -3.0D-01, -6.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.496078 4 C s 80 6.246002 3 Cl s
14 -5.710079 1 C s 10 -5.341895 1 C s
127 3.021575 5 H s 64 -2.985546 3 Cl s
167 2.403326 9 H s 46 -2.247792 2 C pz
137 2.145789 6 H s 15 -1.936448 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762033D-01
MO Center= -7.2D-01, -8.3D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.876735 2 C s 39 -7.161838 2 C s
14 -6.003257 1 C s 80 -3.693558 3 Cl s
105 3.536914 4 C s 109 -3.235965 4 C s
167 2.681797 9 H s 10 -2.408918 1 C s
110 2.420043 4 C px 46 1.996519 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.844747D-01
MO Center= -1.9D-01, -7.7D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.809686 1 C s 43 3.755601 2 C s
105 -3.624398 4 C s 137 2.274281 6 H s
128 -2.256432 5 H s 147 -2.156321 7 H s
6 -2.009272 1 C s 14 -2.014963 1 C s
168 2.007461 9 H s 112 1.819230 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.954087D-01
MO Center= -8.2D-01, -1.5D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.293712 2 C s 14 -6.324037 1 C s
105 -3.943395 4 C s 10 -3.228540 1 C s
147 3.148598 7 H s 12 -2.609385 1 C py
148 -2.584831 7 H s 44 -2.286685 2 C px
15 -2.186107 1 C px 40 1.977006 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115222D-01
MO Center= -6.6D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.228537 2 C s 80 -6.146675 3 Cl s
14 5.969561 1 C s 44 3.843421 2 C px
157 -2.581317 8 H s 11 -2.534452 1 C px
15 2.525979 1 C px 13 2.498614 1 C pz
158 2.498952 8 H s 109 2.445093 4 C s
Vector 71 Occ=0.000000D+00 E= 6.167530D-01
MO Center= -8.1D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350234 2 C s 105 -4.731475 4 C s
43 3.222204 2 C s 109 -3.229642 4 C s
157 -2.369016 8 H s 11 -2.338117 1 C px
12 -1.761646 1 C py 127 1.623162 5 H s
41 -1.571752 2 C py 110 1.578978 4 C px
Vector 72 Occ=0.000000D+00 E= 6.189948D-01
MO Center= -2.9D-01, -3.8D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.387879 2 C s 109 -9.148696 4 C s
64 -3.697375 3 Cl s 10 -3.486568 1 C s
39 3.485810 2 C s 110 2.629379 4 C px
14 -2.604406 1 C s 167 -2.495638 9 H s
46 2.225981 2 C pz 137 -1.928321 6 H s
Vector 73 Occ=0.000000D+00 E= 6.359576D-01
MO Center= 6.3D-02, -5.0D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.180301 2 C s 14 -15.879747 1 C s
39 12.384005 2 C s 109 -10.219944 4 C s
10 -6.815563 1 C s 177 -6.032097 10 H s
64 -5.355835 3 Cl s 105 -4.107273 4 C s
15 -2.817213 1 C px 178 -2.678906 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620044D-01
MO Center= 2.7D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.938225 2 C s 109 -10.113890 4 C s
10 6.316001 1 C s 110 5.140426 4 C px
46 4.784688 2 C pz 137 -4.031623 6 H s
64 -3.699948 3 Cl s 80 -3.682924 3 Cl s
44 -3.541972 2 C px 106 3.511770 4 C px
Vector 75 Occ=0.000000D+00 E= 6.703418D-01
MO Center= -4.6D-01, -4.6D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.974383 4 C s 14 -8.438699 1 C s
43 -8.007872 2 C s 10 -7.626210 1 C s
64 7.085388 3 Cl s 157 3.994267 8 H s
167 3.260996 9 H s 45 3.123229 2 C py
177 2.789968 10 H s 63 -2.508460 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.965322D-01
MO Center= 3.4D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.402976 4 C s 39 9.495695 2 C s
80 -9.446365 3 Cl s 109 8.725395 4 C s
10 5.009521 1 C s 45 4.748504 2 C py
107 -4.615875 4 C py 41 -4.431500 2 C py
43 4.036870 2 C s 40 2.981287 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331433D-01
MO Center= -2.4D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.935284 2 C s 109 -12.732496 4 C s
39 -10.849937 2 C s 80 -10.061079 3 Cl s
105 5.351540 4 C s 46 4.486174 2 C pz
64 4.269582 3 Cl s 14 3.851575 1 C s
35 3.838585 2 C s 111 -3.193849 4 C py
Vector 78 Occ=0.000000D+00 E= 7.416151D-01
MO Center= -5.4D-01, -5.7D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.081790 2 C s 39 -14.919959 2 C s
14 -11.469263 1 C s 10 11.050009 1 C s
109 -7.002859 4 C s 40 4.620238 2 C px
35 3.889956 2 C s 11 3.397096 1 C px
44 -2.700426 2 C px 105 2.593530 4 C s
Vector 79 Occ=0.000000D+00 E= 7.945744D-01
MO Center= -1.5D-01, -4.4D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.743355 2 C s 39 10.847344 2 C s
14 8.704975 1 C s 10 -5.158830 1 C s
105 -3.842796 4 C s 35 -3.034999 2 C s
80 2.629070 3 Cl s 109 2.080790 4 C s
11 -2.042358 1 C px 15 1.887661 1 C px
Vector 80 Occ=0.000000D+00 E= 8.111240D-01
MO Center= -3.5D-01, -6.5D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.450435 1 C s 39 3.253271 2 C s
106 -2.366584 4 C px 109 2.321298 4 C s
105 -2.208314 4 C s 12 2.054450 1 C py
43 -2.026385 2 C s 136 1.864043 6 H s
147 -1.652170 7 H s 40 1.572681 2 C px
Vector 81 Occ=0.000000D+00 E= 8.512381D-01
MO Center= -4.1D-01, -3.5D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.497795 1 C s 14 -4.603781 1 C s
39 -4.289103 2 C s 105 -2.907901 4 C s
43 2.476389 2 C s 64 2.044061 3 Cl s
6 -1.748726 1 C s 109 1.663736 4 C s
11 1.481268 1 C px 110 -1.407555 4 C px
Vector 82 Occ=0.000000D+00 E= 8.710538D-01
MO Center= 1.6D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.847169 2 C s 64 7.618845 3 Cl s
39 -5.854879 2 C s 80 -4.883066 3 Cl s
63 -2.845101 3 Cl s 105 -2.531415 4 C s
10 1.956331 1 C s 90 -1.786537 3 Cl dxx
93 -1.510072 3 Cl dyy 35 1.494470 2 C s
Vector 83 Occ=0.000000D+00 E= 9.115246D-01
MO Center= -4.3D-01, -6.8D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.486042 2 C s 80 -1.878050 3 Cl s
109 -1.682445 4 C s 40 -1.513130 2 C px
106 1.486884 4 C px 136 -1.441415 6 H s
44 1.366401 2 C px 41 1.236142 2 C py
42 -1.106774 2 C pz 128 -1.015555 5 H s
Vector 84 Occ=0.000000D+00 E= 9.604794D-01
MO Center= -1.9D-01, -1.2D+00, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.592430 4 C px 39 2.226297 2 C s
40 -1.673203 2 C px 42 1.308154 2 C pz
136 -1.285493 6 H s 14 1.169935 1 C s
108 -1.080774 4 C pz 10 -1.030568 1 C s
110 -1.021847 4 C px 44 0.982586 2 C px
Vector 85 Occ=0.000000D+00 E= 9.728617D-01
MO Center= 2.0D-01, -1.0D+00, 7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.882928 2 C s 109 -6.255353 4 C s
10 -5.020730 1 C s 105 3.972568 4 C s
64 3.583240 3 Cl s 39 -3.165895 2 C s
42 -2.590836 2 C pz 80 -2.362197 3 Cl s
40 -1.722766 2 C px 6 1.598849 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011173D+00
MO Center= -5.0D-01, -4.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.485609 2 C s 42 4.372758 2 C pz
40 -3.160499 2 C px 41 -3.128948 2 C py
105 -3.143860 4 C s 176 2.540242 10 H s
106 2.201229 4 C px 43 -2.154555 2 C s
177 2.063611 10 H s 13 -1.757929 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042134D+00
MO Center= -4.1D-01, -7.5D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.772688 2 C s 43 -3.785660 2 C s
10 -3.042209 1 C s 105 -3.043813 4 C s
14 2.568463 1 C s 46 -2.306020 2 C pz
64 2.244228 3 Cl s 109 1.820488 4 C s
41 -1.808970 2 C py 110 -1.646792 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059451D+00
MO Center= 4.7D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.101995 3 Cl s 39 -5.046009 2 C s
14 -2.596749 1 C s 63 -2.033887 3 Cl s
35 1.960609 2 C s 41 -1.574326 2 C py
58 1.422761 2 C dzz 177 1.395244 10 H s
10 -1.369128 1 C s 78 -1.324285 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088751D+00
MO Center= -7.1D-01, -4.8D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845880 2 C s 105 -5.322931 4 C s
39 4.762126 2 C s 109 -2.164259 4 C s
12 -2.094081 1 C py 64 -1.795009 3 Cl s
80 -1.701905 3 Cl s 101 1.694449 4 C s
107 -1.597016 4 C py 146 1.372399 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108981D+00
MO Center= -2.6D-01, -1.0D+00, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.742465 1 C s 43 -2.546705 2 C s
105 2.286749 4 C s 41 2.176643 2 C py
64 2.158346 3 Cl s 109 -2.044443 4 C s
39 -1.955467 2 C s 40 -1.737447 2 C px
12 -1.660050 1 C py 146 1.345330 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158568D+00
MO Center= -9.3D-01, -4.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.054613 2 C pz 13 3.997104 1 C pz
10 3.571663 1 C s 39 -2.542334 2 C s
43 -2.034409 2 C s 64 1.758673 3 Cl s
166 1.741813 9 H s 6 -1.645896 1 C s
41 -1.624662 2 C py 35 1.557342 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186532D+00
MO Center= -9.5D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.743072 2 C s 39 7.117421 2 C s
14 -4.809393 1 C s 10 -4.323946 1 C s
64 -3.801588 3 Cl s 105 -3.251303 4 C s
109 -2.473855 4 C s 44 -2.437457 2 C px
27 2.088476 1 C dyy 41 -2.067075 2 C py
Vector 93 Occ=0.000000D+00 E= 1.197912D+00
MO Center= -5.2D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.085951 2 C s 109 -4.427438 4 C s
41 4.040188 2 C py 10 -3.258630 1 C s
64 -3.013325 3 Cl s 46 2.849592 2 C pz
105 -2.728194 4 C s 101 2.685237 4 C s
119 2.436228 4 C dxx 45 -2.387634 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214651D+00
MO Center= -2.7D-01, -7.6D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.419938 2 C s 43 -4.183569 2 C s
14 3.375388 1 C s 42 2.454229 2 C pz
109 2.121715 4 C s 10 -2.049797 1 C s
41 -1.997434 2 C py 64 -1.886299 3 Cl s
35 -1.774906 2 C s 12 1.423484 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237191D+00
MO Center= -4.7D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.702383 4 C s 43 -4.165760 2 C s
101 -3.832349 4 C s 10 -2.779076 1 C s
119 -2.755361 4 C dxx 46 -2.669681 2 C pz
124 -2.626283 4 C dzz 109 1.783748 4 C s
122 -1.679450 4 C dyy 6 1.660255 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268927D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.694920 2 C s 105 -10.467593 4 C s
39 9.488925 2 C s 14 -4.877881 1 C s
107 -4.099790 4 C py 10 -3.651132 1 C s
80 -2.712218 3 Cl s 101 2.721854 4 C s
124 2.343589 4 C dzz 106 2.320484 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282769D+00
MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.714824 1 C s 105 -4.114566 4 C s
11 3.543448 1 C px 6 -3.302847 1 C s
29 -3.030959 1 C dzz 109 2.666759 4 C s
40 2.521790 2 C px 27 -2.352978 1 C dyy
157 -1.876241 8 H s 35 -1.585487 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316469D+00
MO Center= -9.6D-03, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.280858 2 C px 43 -4.185501 2 C s
10 3.542999 1 C s 109 3.043264 4 C s
11 2.403901 1 C px 105 -2.002102 4 C s
107 -1.989835 4 C py 24 1.885087 1 C dxx
127 -1.759946 5 H s 110 -1.663199 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338153D+00
MO Center= -8.9D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.605451 4 C s 41 3.461815 2 C py
10 -3.124015 1 C s 64 -2.729337 3 Cl s
107 2.695027 4 C py 14 2.471780 1 C s
80 2.437189 3 Cl s 109 -2.397295 4 C s
44 2.163705 2 C px 40 -2.128570 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341261D+00
MO Center= -5.8D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.993097 2 C s 39 7.385560 2 C s
109 5.899762 4 C s 105 -3.758145 4 C s
14 3.166125 1 C s 35 -2.901361 2 C s
58 -2.860456 2 C dzz 10 2.368096 1 C s
11 1.827391 1 C px 41 -1.825916 2 C py
Vector 101 Occ=0.000000D+00 E= 1.385431D+00
MO Center= -8.2D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.732778 1 C s 40 -2.610222 2 C px
43 -2.584762 2 C s 39 -2.538684 2 C s
119 2.209171 4 C dxx 136 -2.104081 6 H s
101 1.887669 4 C s 11 1.856410 1 C px
10 -1.556378 1 C s 122 1.539063 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402375D+00
MO Center= -3.4D-01, -5.0D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.340359 1 C s 39 -3.221221 2 C s
6 3.178673 1 C s 43 2.870887 2 C s
24 2.770917 1 C dxx 40 2.482979 2 C px
27 2.140750 1 C dyy 146 -2.061158 7 H s
29 1.734640 1 C dzz 57 1.689301 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431411D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.532831 2 C s 146 -2.801342 7 H s
10 -2.607259 1 C s 39 -2.576805 2 C s
101 2.553253 4 C s 119 2.390163 4 C dxx
41 2.295541 2 C py 14 -2.261657 1 C s
80 -2.194632 3 Cl s 27 2.180296 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.452720D+00
MO Center= -1.6D-01, -1.1D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.211452 2 C s 39 -5.705434 2 C s
109 -3.352069 4 C s 40 3.243290 2 C px
14 -3.126587 1 C s 6 2.967269 1 C s
29 2.759544 1 C dzz 24 2.668299 1 C dxx
56 2.603522 2 C dyy 35 2.394912 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479310D+00
MO Center= -4.6D-01, -1.5D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.427538 2 C s 109 -6.889863 4 C s
39 6.012595 2 C s 177 -3.767430 10 H s
14 -3.594916 1 C s 80 -2.887229 3 Cl s
28 -1.935738 1 C dyz 10 -1.810481 1 C s
40 -1.583808 2 C px 26 1.447822 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484996D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.111389 2 C s 43 -5.499117 2 C s
10 -3.665492 1 C s 109 3.409038 4 C s
137 -2.823718 6 H s 106 2.287094 4 C px
35 -2.179721 2 C s 56 -2.045336 2 C dyy
126 1.950357 5 H s 120 -1.901736 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498862D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.652766 4 C s 109 -5.271894 4 C s
43 3.797855 2 C s 39 -3.317068 2 C s
156 3.232481 8 H s 166 -3.035240 9 H s
28 2.750106 1 C dyz 13 -2.668296 1 C pz
35 2.663018 2 C s 101 -2.596925 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510307D+00
MO Center= -3.7D-01, -7.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.673251 1 C s 43 -7.120394 2 C s
6 -3.958157 1 C s 109 3.945798 4 C s
29 -3.868944 1 C dzz 14 -2.927545 1 C s
166 2.808614 9 H s 24 -2.592109 1 C dxx
27 -2.592554 1 C dyy 80 2.432870 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527963D+00
MO Center= -4.4D-01, -9.9D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.246755 1 C s 43 8.809377 2 C s
39 -7.147431 2 C s 6 -4.598874 1 C s
14 -3.647040 1 C s 29 -3.553624 1 C dzz
35 3.499887 2 C s 105 3.318208 4 C s
58 3.018158 2 C dzz 156 2.952233 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577595D+00
MO Center= -3.2D-01, -6.6D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.814178 4 C s 109 -5.204742 4 C s
43 3.095883 2 C s 14 2.830093 1 C s
26 -2.664683 1 C dxz 39 -2.572897 2 C s
57 2.549582 2 C dyz 124 -2.517742 4 C dzz
166 2.368091 9 H s 122 -2.304929 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596341D+00
MO Center= -6.5D-01, -5.3D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.538956 2 C s 10 -10.077603 1 C s
43 -10.038434 2 C s 109 6.397263 4 C s
35 -4.747982 2 C s 58 -4.235918 2 C dzz
56 -4.095138 2 C dyy 53 -3.842869 2 C dxx
105 -3.096609 4 C s 157 2.629038 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620153D+00
MO Center= -6.5D-01, -3.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.429954 2 C s 105 -5.955857 4 C s
10 4.780643 1 C s 14 -4.116886 1 C s
176 -3.831993 10 H s 55 -3.529939 2 C dxz
26 -3.055984 1 C dxz 177 -2.829537 10 H s
80 -2.278245 3 Cl s 57 -2.214399 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632355D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.644402 2 C s 14 9.551221 1 C s
43 -6.466441 2 C s 105 -5.895887 4 C s
35 -5.300445 2 C s 58 -4.417045 2 C dzz
6 3.641449 1 C s 176 3.520424 10 H s
56 -3.342797 2 C dyy 11 -3.202173 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729507D+00
MO Center= -2.7D-01, -7.5D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.812222 3 Cl s 136 -5.283708 6 H s
109 4.618179 4 C s 119 4.477661 4 C dxx
10 4.259014 1 C s 43 -3.326591 2 C s
6 -3.290900 1 C s 27 -3.251621 1 C dyy
101 3.193910 4 C s 176 3.056224 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760570D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.937128 2 C s 14 4.627591 1 C s
80 -4.535323 3 Cl s 126 -4.353750 5 H s
6 3.615104 1 C s 54 3.495337 2 C dxy
64 3.195111 3 Cl s 101 3.170561 4 C s
123 -3.136687 4 C dyz 53 -2.888455 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829297D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.640287 3 Cl s 39 -5.937303 2 C s
80 -5.479627 3 Cl s 90 -4.433067 3 Cl dxx
93 -4.435154 3 Cl dyy 95 -4.453459 3 Cl dzz
35 3.134502 2 C s 53 2.809043 2 C dxx
58 2.520180 2 C dzz 136 2.485473 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353027D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.111942 4 C s 74 -1.582751 3 Cl px
14 -1.532192 1 C s 43 -1.428061 2 C s
71 1.422573 3 Cl px 75 1.281885 3 Cl py
72 -1.148797 3 Cl py 77 0.935564 3 Cl px
78 -0.817063 3 Cl py 146 -0.703357 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370492D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.579035 2 C s 39 -2.727206 2 C s
76 1.570962 3 Cl pz 73 -1.413076 3 Cl pz
80 -1.289273 3 Cl s 74 -1.243157 3 Cl px
109 -1.203433 4 C s 14 -1.166888 1 C s
71 1.100814 3 Cl px 10 1.090087 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454314D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.545200 2 C s 39 3.045306 2 C s
14 -2.188010 1 C s 105 -1.901268 4 C s
10 -1.866173 1 C s 109 -1.476831 4 C s
85 1.154360 3 Cl dxy 6 0.847626 1 C s
46 0.780005 2 C pz 176 -0.755904 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474809D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.150664 2 C s 105 -1.994996 4 C s
109 -1.819264 4 C s 10 1.645613 1 C s
14 1.260487 1 C s 80 -0.989539 3 Cl s
107 -0.942416 4 C py 46 0.837119 2 C pz
40 0.815073 2 C px 86 -0.815007 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485043D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.024649 3 Cl s 75 1.491832 3 Cl py
109 -1.363203 4 C s 42 1.275457 2 C pz
76 1.252751 3 Cl pz 39 1.159462 2 C s
45 -1.108447 2 C py 72 -1.113150 3 Cl py
73 -0.919985 3 Cl pz 43 -0.820738 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534597D+00
MO Center= 1.2D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.653476 2 C s 40 -1.504514 2 C px
10 -1.410096 1 C s 86 1.141833 3 Cl dxz
101 1.097943 4 C s 126 -1.062633 5 H s
156 1.067530 8 H s 136 -1.055218 6 H s
43 0.947947 2 C s 92 -0.923027 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581733D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.049254 2 C s 14 2.934999 1 C s
43 -2.919229 2 C s 109 1.694897 4 C s
46 1.200568 2 C pz 41 -1.193084 2 C py
105 -1.018936 4 C s 80 -0.999367 3 Cl s
177 0.915599 10 H s 126 0.874523 5 H s
Vector 124 Occ=0.000000D+00 E= 2.644410D+00
MO Center= -9.9D-01, -2.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.899652 2 C s 176 2.691966 10 H s
146 -2.641973 7 H s 39 -2.549556 2 C s
109 -2.454499 4 C s 156 2.219592 8 H s
13 -1.853618 1 C pz 42 1.717014 2 C pz
136 -1.420644 6 H s 166 -1.238325 9 H s
Vector 125 Occ=0.000000D+00 E= 2.732367D+00
MO Center= 1.2D-01, 4.3D-02, 5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.877479 3 Cl s 43 3.569581 2 C s
39 2.850836 2 C s 14 -2.141420 1 C s
136 2.101872 6 H s 166 -1.670550 9 H s
42 1.327351 2 C pz 94 -1.322729 3 Cl dyz
90 1.195817 3 Cl dxx 88 1.068110 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.747872D+00
MO Center= -1.3D-01, -3.5D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.016508 3 Cl s 109 4.160016 4 C s
43 -2.822402 2 C s 166 -2.685938 9 H s
136 2.477241 6 H s 39 -2.089267 2 C s
41 -1.652163 2 C py 63 -1.533368 3 Cl s
45 1.442618 2 C py 90 -1.382411 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772333D+00
MO Center= 2.0D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.721367 5 H s 109 2.020656 4 C s
14 1.487156 1 C s 128 -1.450074 5 H s
43 -1.352575 2 C s 108 -1.350552 4 C pz
101 -1.293480 4 C s 125 -1.229306 5 H s
110 -1.066737 4 C px 44 1.038327 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843220D+00
MO Center= -2.4D-01, -6.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.283587 7 H s 10 2.260028 1 C s
14 -2.044838 1 C s 136 2.051698 6 H s
43 1.362135 2 C s 101 -1.331556 4 C s
39 -1.276696 2 C s 12 1.246240 1 C py
156 -0.978038 8 H s 119 -0.912188 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.867599D+00
MO Center= 2.8D-01, -9.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.609753 2 C s 176 2.390231 10 H s
136 2.259247 6 H s 126 -2.051250 5 H s
106 -1.813956 4 C px 146 -1.727424 7 H s
110 1.495646 4 C px 12 1.455864 1 C py
166 1.429536 9 H s 109 -1.275750 4 C s
Vector 130 Occ=0.000000D+00 E= 2.929871D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.531373 10 H s 42 2.105094 2 C pz
156 -1.751568 8 H s 136 -1.715585 6 H s
41 -1.581923 2 C py 35 -1.499941 2 C s
178 -1.453279 10 H s 106 1.430460 4 C px
46 -1.386670 2 C pz 146 1.340429 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972781D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.610014 1 C s 43 -5.357129 2 C s
166 3.026573 9 H s 156 2.682470 8 H s
136 2.225659 6 H s 10 -2.109268 1 C s
101 -2.032964 4 C s 6 -1.829159 1 C s
109 1.714457 4 C s 126 1.665195 5 H s
Vector 132 Occ=0.000000D+00 E= 3.037051D+00
MO Center= -4.3D-01, -7.4D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.608119 8 H s 10 2.446160 1 C s
126 2.089993 5 H s 105 -1.501133 4 C s
166 -1.259096 9 H s 106 1.159184 4 C px
123 0.975298 4 C dyz 36 0.875733 2 C px
43 0.862577 2 C s 164 0.862645 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139085D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.487361 7 H s 136 1.896336 6 H s
105 -1.674280 4 C s 43 -1.479922 2 C s
109 1.476441 4 C s 12 -1.282768 1 C py
10 -1.047729 1 C s 120 0.806009 4 C dxy
176 -0.804392 10 H s 126 0.795495 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201677D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.097334 9 H s 43 1.998423 2 C s
176 1.433841 10 H s 28 1.230094 1 C dyz
42 1.227849 2 C pz 13 -1.152290 1 C pz
156 1.074070 8 H s 40 -0.943385 2 C px
80 -0.901464 3 Cl s 26 0.858507 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238752D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.604027 2 C s 109 -1.910806 4 C s
156 1.738456 8 H s 39 -1.701293 2 C s
14 -1.541447 1 C s 146 -1.296210 7 H s
26 1.120347 1 C dxz 176 -0.859138 10 H s
40 0.849320 2 C px 20 -0.818049 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272685D+00
MO Center= 2.1D-01, -1.4D+00, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.169879 5 H s 105 -1.915126 4 C s
43 1.386175 2 C s 121 1.275582 4 C dxz
123 1.113419 4 C dyz 166 1.059688 9 H s
156 1.034796 8 H s 10 -1.018401 1 C s
115 -0.968753 4 C dxz 146 0.926100 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290578D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.596743 1 C s 39 -1.774828 2 C s
40 1.559824 2 C px 120 -1.506321 4 C dxy
109 1.493878 4 C s 166 -1.297465 9 H s
114 1.008790 4 C dxy 106 -0.905491 4 C px
53 0.848845 2 C dxx 177 -0.841084 10 H s
Vector 138 Occ=0.000000D+00 E= 3.346808D+00
MO Center= 2.4D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.287889 2 C s 109 -1.876364 4 C s
42 -1.644190 2 C pz 35 1.604038 2 C s
39 -1.605888 2 C s 80 -1.499455 3 Cl s
64 1.453992 3 Cl s 41 -1.421927 2 C py
156 1.406372 8 H s 123 1.244217 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399671D+00
MO Center= -1.1D-01, -1.1D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.041871 4 C s 10 -3.089556 1 C s
41 1.463892 2 C py 6 1.326719 1 C s
137 1.280303 6 H s 120 -1.233458 4 C dxy
29 1.188402 1 C dzz 106 -1.154836 4 C px
39 -1.114096 2 C s 109 -1.110412 4 C s
Vector 140 Occ=0.000000D+00 E= 3.419127D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.386841 1 C s 39 -3.121407 2 C s
43 -3.098308 2 C s 11 2.503881 1 C px
126 -2.206954 5 H s 40 2.118315 2 C px
109 2.040862 4 C s 6 -1.745884 1 C s
101 1.650958 4 C s 146 1.582575 7 H s
Vector 141 Occ=0.000000D+00 E= 3.450850D+00
MO Center= 1.4D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.713593 2 C s 6 1.593664 1 C s
156 -1.565151 8 H s 35 -1.546077 2 C s
146 -1.430032 7 H s 109 1.372400 4 C s
53 -1.316650 2 C dxx 57 1.241492 2 C dyz
27 1.207369 1 C dyy 39 1.104320 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508072D+00
MO Center= -6.8D-01, -5.7D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.809256 2 C s 109 -2.154223 4 C s
136 -1.993683 6 H s 42 -1.849457 2 C pz
101 1.854196 4 C s 41 1.796249 2 C py
176 -1.481419 10 H s 119 1.328779 4 C dxx
126 -1.253492 5 H s 40 -1.184791 2 C px
Vector 143 Occ=0.000000D+00 E= 3.523243D+00
MO Center= -3.6D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.352150 2 C s 10 -2.611470 1 C s
40 -2.445261 2 C px 105 -1.870658 4 C s
11 -1.802714 1 C px 101 1.688153 4 C s
43 -1.536201 2 C s 14 1.381278 1 C s
126 -1.323410 5 H s 42 1.292153 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.535456D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.822299 1 C s 41 1.758274 2 C py
43 1.676825 2 C s 25 -1.492632 1 C dxy
39 -1.468888 2 C s 12 -1.397121 1 C py
11 1.272645 1 C px 28 1.273462 1 C dyz
42 1.246350 2 C pz 13 -1.135252 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.557051D+00
MO Center= -6.4D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.680216 4 C s 109 -2.022641 4 C s
156 -1.838746 8 H s 57 -1.779373 2 C dyz
176 -1.787865 10 H s 40 -1.758019 2 C px
10 -1.673056 1 C s 39 -1.512997 2 C s
107 1.514878 4 C py 9 1.461170 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.586645D+00
MO Center= -3.9D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.978418 2 C s 109 2.749539 4 C s
105 -2.369589 4 C s 43 -2.273134 2 C s
42 1.830528 2 C pz 41 -1.708658 2 C py
106 1.524150 4 C px 176 1.520026 10 H s
45 1.255533 2 C py 58 -1.248666 2 C dzz
Vector 147 Occ=0.000000D+00 E= 3.631318D+00
MO Center= -5.2D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.097058 4 C s 39 2.983350 2 C s
54 -2.472877 2 C dxy 43 2.245585 2 C s
55 2.218325 2 C dxz 107 -2.144874 4 C py
25 -1.423895 1 C dxy 103 -1.322092 4 C py
80 -1.274134 3 Cl s 14 -1.206514 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660432D+00
MO Center= -4.1D-01, -3.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.592965 2 C s 176 -3.473846 10 H s
6 3.133390 1 C s 156 -2.810994 8 H s
14 -2.461398 1 C s 166 -2.375298 9 H s
35 2.157509 2 C s 29 2.089610 1 C dzz
40 1.975535 2 C px 56 1.832942 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689643D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.059632 8 H s 9 2.919607 1 C pz
166 2.626520 9 H s 13 2.316561 1 C pz
28 -2.255938 1 C dyz 43 2.195384 2 C s
57 2.024547 2 C dyz 176 1.990193 10 H s
146 1.779814 7 H s 27 -1.656024 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.709463D+00
MO Center= -6.4D-01, -4.7D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.775496 2 C s 126 -2.825192 5 H s
146 2.706046 7 H s 8 -2.381830 1 C py
166 -2.278158 9 H s 109 -2.163627 4 C s
101 1.829522 4 C s 25 1.650239 1 C dxy
136 -1.562400 6 H s 12 -1.544835 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726624D+00
MO Center= -4.5D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109325 2 C s 14 -3.116556 1 C s
109 -2.897122 4 C s 136 -2.603301 6 H s
101 2.526179 4 C s 119 2.248179 4 C dxx
176 -2.236834 10 H s 58 1.961700 2 C dzz
146 -1.934177 7 H s 39 -1.727528 2 C s
Vector 152 Occ=0.000000D+00 E= 3.801675D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.694246 7 H s 120 -1.541544 4 C dxy
136 -1.505171 6 H s 54 -1.490070 2 C dxy
102 1.379445 4 C px 126 1.134559 5 H s
123 1.094080 4 C dyz 119 1.069455 4 C dxx
8 -1.000912 1 C py 27 -0.817734 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.838805D+00
MO Center= -6.4D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.366430 6 H s 102 2.238450 4 C px
120 -1.957499 4 C dxy 146 1.723171 7 H s
39 -1.635412 2 C s 123 1.626764 4 C dyz
126 1.552958 5 H s 119 1.414503 4 C dxx
109 -1.295338 4 C s 54 -1.095496 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.934095D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.948787 2 C s 109 -0.824099 4 C s
25 -0.778748 1 C dxy 176 -0.772092 10 H s
129 0.577958 5 H px 136 0.542219 6 H s
8 0.538168 1 C py 102 -0.536347 4 C px
132 -0.513577 5 H px 106 0.504527 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964223D+00
MO Center= 4.0D-01, -1.5D+00, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.748551 1 C s 43 -2.680255 2 C s
15 0.868237 1 C px 105 0.847533 4 C s
44 0.809433 2 C px 136 -0.650020 6 H s
11 -0.642691 1 C px 140 0.622121 6 H py
57 0.587519 2 C dyz 143 -0.581856 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974908D+00
MO Center= 8.1D-01, -1.8D+00, -2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.085076 2 C s 39 1.660016 2 C s
10 -0.991521 1 C s 80 -0.976511 3 Cl s
141 0.888488 6 H pz 109 -0.867851 4 C s
64 -0.824866 3 Cl s 144 -0.790790 6 H pz
108 0.727687 4 C pz 127 -0.620646 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983558D+00
MO Center= -6.1D-01, -9.3D-01, -5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.765596 1 C s 109 -1.596973 4 C s
43 1.557389 2 C s 46 1.365792 2 C pz
11 -1.315462 1 C px 136 -1.285089 6 H s
80 -1.238531 3 Cl s 39 -1.210840 2 C s
110 1.126828 4 C px 176 1.090007 10 H s
Vector 158 Occ=0.000000D+00 E= 4.039384D+00
MO Center= -1.1D+00, -3.1D-01, -4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.251785 6 H s 39 1.220530 2 C s
42 1.196284 2 C pz 176 1.049823 10 H s
105 -0.903078 4 C s 119 -0.903381 4 C dxx
64 -0.864803 3 Cl s 35 -0.845970 2 C s
177 0.839688 10 H s 40 -0.732127 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058246D+00
MO Center= -1.1D+00, -5.2D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.383490 1 C s 43 -1.953288 2 C s
11 -1.263097 1 C px 44 0.992859 2 C px
39 -0.959346 2 C s 105 0.912736 4 C s
126 -0.893188 5 H s 147 -0.891836 7 H s
6 0.870417 1 C s 64 0.834275 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096687D+00
MO Center= -2.6D-01, -2.6D-01, -9.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.207077 2 C s 43 -1.733031 2 C s
105 -1.702089 4 C s 41 -1.459418 2 C py
14 1.158688 1 C s 40 -1.045509 2 C px
64 0.901558 3 Cl s 35 -0.752078 2 C s
106 0.680744 4 C px 136 0.682095 6 H s
Vector 161 Occ=0.000000D+00 E= 4.104726D+00
MO Center= -3.5D-01, -8.4D-01, -5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.971961 2 C s 105 -1.432954 4 C s
107 -1.178497 4 C py 101 1.031187 4 C s
13 0.902920 1 C pz 119 0.802483 4 C dxx
157 -0.694207 8 H s 14 0.640338 1 C s
136 -0.632634 6 H s 35 -0.623294 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135922D+00
MO Center= -3.1D-01, -1.2D-01, -9.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.041003 4 C s 41 1.341321 2 C py
42 -1.126323 2 C pz 10 -0.919598 1 C s
182 0.920086 10 H px 39 -0.900489 2 C s
107 0.903357 4 C py 179 -0.891834 10 H px
40 -0.839338 2 C px 43 -0.822016 2 C s
Vector 163 Occ=0.000000D+00 E= 4.148489D+00
MO Center= -1.4D+00, -2.4D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.949744 2 C py 10 0.936942 1 C s
12 0.931358 1 C py 13 0.917631 1 C pz
28 0.802654 1 C dyz 40 0.794328 2 C px
160 0.767244 8 H py 163 -0.768870 8 H py
151 0.663959 7 H pz 154 -0.658718 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.179394D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.155713 2 C s 105 -1.801117 4 C s
107 -1.359597 4 C py 10 -1.350130 1 C s
12 1.095883 1 C py 106 1.009720 4 C px
136 -0.907394 6 H s 41 -0.864457 2 C py
119 0.847864 4 C dxx 43 0.715059 2 C s
Vector 165 Occ=0.000000D+00 E= 4.258374D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.848176 2 C s 105 -3.027172 4 C s
136 1.914521 6 H s 126 1.864044 5 H s
121 1.728719 4 C dxz 43 1.581767 2 C s
103 1.474021 4 C py 10 -1.285738 1 C s
11 -1.190041 1 C px 37 1.104691 2 C py
Vector 166 Occ=0.000000D+00 E= 4.290746D+00
MO Center= -1.5D+00, -4.4D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.493393 2 C s 10 2.025047 1 C s
64 -1.807659 3 Cl s 109 -1.769063 4 C s
14 1.742431 1 C s 136 1.354704 6 H s
40 -1.252164 2 C px 119 -1.140882 4 C dxx
156 -1.105154 8 H s 7 -1.097196 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533499D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.414306 2 C s 80 -3.035348 3 Cl s
14 2.177996 1 C s 109 -1.609727 4 C s
177 -1.302156 10 H s 64 1.218834 3 Cl s
6 0.974752 1 C s 46 0.974372 2 C pz
157 -0.903716 8 H s 137 -0.840762 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604959D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.291059 3 Cl s 63 6.879692 3 Cl s
90 -4.370465 3 Cl dxx 93 -4.328481 3 Cl dyy
95 -4.305324 3 Cl dzz 62 -3.724222 3 Cl s
109 3.459541 4 C s 84 -3.236862 3 Cl dxx
87 -3.238753 3 Cl dyy 89 -3.248201 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804549D+00
MO Center= -2.2D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.555665 2 C px 7 1.335101 1 C px
43 -1.340186 2 C s 103 -1.217023 4 C py
40 1.147715 2 C px 64 -1.065631 3 Cl s
37 -0.952068 2 C py 80 0.945868 3 Cl s
6 0.899423 1 C s 24 0.898143 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918708D+00
MO Center= 4.8D-01, -1.7D+00, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.279251 2 C s 110 1.017559 4 C px
127 1.016769 5 H s 137 -0.981161 6 H s
102 -0.973638 4 C px 114 0.900795 4 C dxy
14 -0.885525 1 C s 104 0.818743 4 C pz
109 -0.802799 4 C s 139 -0.736844 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961830D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.635206 2 C s 14 -1.795219 1 C s
177 -1.197922 10 H s 37 -1.037364 2 C py
56 0.993943 2 C dyy 38 0.925091 2 C pz
109 -0.922906 4 C s 103 -0.898377 4 C py
178 -0.896933 10 H s 101 -0.870300 4 C s
Vector 172 Occ=0.000000D+00 E= 5.030201D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.389129 1 C pz 166 1.301300 9 H s
22 -1.198469 1 C dyz 64 -1.008273 3 Cl s
55 0.953059 2 C dxz 126 -0.937583 5 H s
176 0.845583 10 H s 80 0.835881 3 Cl s
20 -0.804179 1 C dxz 8 0.760258 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046441D+00
MO Center= -1.6D+00, -3.5D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822498 2 C s 109 -2.441548 4 C s
8 1.394775 1 C py 146 -1.258638 7 H s
54 1.074557 2 C dxy 39 -1.019595 2 C s
150 0.900627 7 H py 19 -0.835521 1 C dxy
14 -0.813532 1 C s 9 -0.780598 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662487D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354683 4 C s 105 5.086484 4 C s
39 4.566918 2 C s 43 -3.372401 2 C s
113 -2.888601 4 C dxx 116 -2.891579 4 C dyy
118 -2.884588 4 C dzz 35 2.524877 2 C s
119 -2.107699 4 C dxx 124 -2.075961 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785670D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.747825 2 C s 6 4.807207 1 C s
10 4.070703 1 C s 35 3.929326 2 C s
105 -3.530809 4 C s 43 -3.165753 2 C s
18 -2.228134 1 C dxx 47 -2.224299 2 C dxx
21 -2.193129 1 C dyy 23 -2.198463 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822311D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.601755 1 C s 39 -6.248768 2 C s
6 4.482068 1 C s 35 -3.304713 2 C s
105 3.129912 4 C s 21 -2.374960 1 C dyy
23 -2.374229 1 C dzz 18 -2.302756 1 C dxx
29 -2.111919 1 C dzz 27 -2.093452 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441422D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024389 3 Cl s 63 4.806867 3 Cl s
61 -3.154021 3 Cl s 84 -2.580377 3 Cl dxx
87 -2.582821 3 Cl dyy 89 -2.582539 3 Cl dzz
90 -2.009395 3 Cl dxx 93 -1.995481 3 Cl dyy
95 -1.996347 3 Cl dzz 80 -1.476661 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613409D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.558048 3 Cl pz 67 2.536127 3 Cl pz
69 -2.324953 3 Cl py 66 -2.304942 3 Cl py
43 1.838290 2 C s 73 -1.822951 3 Cl pz
72 1.654839 3 Cl py 109 -1.189040 4 C s
76 0.998014 3 Cl pz 75 -0.904505 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615574D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.247656 3 Cl px 65 3.220309 3 Cl px
71 -2.315539 3 Cl px 74 1.268623 3 Cl px
70 -0.859848 3 Cl pz 67 -0.852756 3 Cl pz
69 -0.825689 3 Cl py 66 -0.818892 3 Cl py
73 0.615012 3 Cl pz 72 0.590560 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722172D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.497932 3 Cl py 69 2.494220 3 Cl py
67 2.229334 3 Cl pz 70 2.225874 3 Cl pz
39 1.992217 2 C s 72 -1.938794 3 Cl py
73 -1.732758 3 Cl pz 43 -1.400666 2 C s
75 1.402908 3 Cl py 76 1.261163 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457196D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.167217 4 C s 101 5.681156 4 C s
39 5.074140 2 C s 97 -4.054964 4 C s
43 -3.411448 2 C s 116 -2.457575 4 C dyy
118 -2.451628 4 C dzz 113 -2.424592 4 C dxx
96 2.305931 4 C s 14 2.252224 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496189D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234963 1 C s 6 5.423667 1 C s
39 4.375641 2 C s 2 -4.066806 1 C s
105 -3.073677 4 C s 18 -2.488143 1 C dxx
24 -2.481738 1 C dxx 21 -2.454582 1 C dyy
23 -2.464559 1 C dzz 27 -2.385923 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535399D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.239629 2 C s 10 -5.715628 1 C s
105 -4.519501 4 C s 35 3.963037 2 C s
31 -3.830412 2 C s 43 -3.646687 2 C s
58 -2.955875 2 C dzz 56 -2.837380 2 C dyy
53 -2.819979 2 C dxx 109 2.650799 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214153D+02
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764396 3 Cl s
59 -1.555375 3 Cl s 64 1.153442 3 Cl s
63 1.091620 3 Cl s 62 0.778571 3 Cl s
84 -0.619349 3 Cl dxx 87 -0.619901 3 Cl dyy
89 -0.619800 3 Cl dzz 90 -0.455900 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061627D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453221 2 C s
39 0.072339 2 C s 43 -0.026638 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056303D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052651 4 C s 101 0.034189 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054746D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453584 1 C s
10 0.052716 1 C s 6 0.030912 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794235D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025676 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517463D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900114 3 Cl pz 66 0.731662 3 Cl py
65 0.432794 3 Cl px 70 0.243990 3 Cl pz
69 0.198338 3 Cl py 68 0.117316 3 Cl px
73 0.033626 3 Cl pz 72 0.027705 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512686D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933365 3 Cl px 67 -0.734929 3 Cl pz
66 0.352048 3 Cl py 68 0.252904 3 Cl px
70 -0.199132 3 Cl pz 69 0.095393 3 Cl py
71 0.033659 3 Cl px 73 -0.026531 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512392D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935159 3 Cl py 65 -0.690368 3 Cl px
67 -0.428797 3 Cl pz 69 0.253388 3 Cl py
68 -0.187056 3 Cl px 70 -0.116180 3 Cl pz
72 0.034088 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564129D-01
MO Center= 4.2D-02, 1.3D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428156 3 Cl s 35 0.320984 2 C s
62 -0.250662 3 Cl s 6 0.160986 1 C s
64 0.143732 3 Cl s 61 -0.130757 3 Cl s
101 0.129000 4 C s 31 -0.110956 2 C s
80 0.095208 3 Cl s 105 0.074150 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472889D-01
MO Center= -2.4D-01, 1.6D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486822 3 Cl s 62 -0.284829 3 Cl s
6 -0.271354 1 C s 64 0.200866 3 Cl s
35 -0.173637 2 C s 61 -0.148609 3 Cl s
101 -0.124263 4 C s 2 0.095949 1 C s
80 0.087317 3 Cl s 10 -0.078521 1 C s
Vector 11 Occ=1.000000D+00 E=-7.744862D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321164 4 C s 6 0.299032 1 C s
105 -0.152291 4 C s 35 -0.122657 2 C s
10 0.119349 1 C s 97 0.117737 4 C s
63 0.110314 3 Cl s 2 -0.105748 1 C s
36 -0.098247 2 C px 96 0.077683 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626673D-01
MO Center= 8.0D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306255 2 C s 101 -0.233795 4 C s
63 -0.142432 3 Cl s 6 -0.131283 1 C s
105 -0.119918 4 C s 176 0.115336 10 H s
126 -0.110665 5 H s 175 0.109799 10 H s
31 -0.094301 2 C s 125 -0.093197 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567755D-01
MO Center= -5.4D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220726 2 C s 136 0.166268 6 H s
102 0.163832 4 C px 38 -0.150392 2 C pz
98 0.119122 4 C px 135 0.116432 6 H s
9 -0.109020 1 C pz 42 -0.107727 2 C pz
176 0.099621 10 H s 34 -0.098386 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174477D-01
MO Center= -7.9D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192485 1 C py 166 -0.167626 9 H s
37 0.157254 2 C py 4 0.131570 1 C py
64 -0.124808 3 Cl s 74 -0.123870 3 Cl px
165 -0.124120 9 H s 76 -0.121496 3 Cl pz
12 0.120422 1 C py 9 0.108175 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.015187D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176448 5 H s 156 -0.149675 8 H s
36 -0.146872 2 C px 103 -0.146197 4 C py
9 -0.139390 1 C pz 7 0.125136 1 C px
125 0.125064 5 H s 75 0.118305 3 Cl py
38 -0.104572 2 C pz 155 -0.105092 8 H s
Vector 16 Occ=1.000000D+00 E=-4.484931D-01
MO Center= -2.0D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200248 2 C px 7 0.185494 1 C px
40 -0.159170 2 C px 102 0.157033 4 C px
136 0.153183 6 H s 32 -0.128957 2 C px
106 0.126392 4 C px 3 0.123737 1 C px
146 -0.119248 7 H s 75 0.115505 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.443804D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168205 8 H s 43 -0.155799 2 C s
8 0.154291 1 C py 9 -0.145520 1 C pz
37 -0.137362 2 C py 76 0.136423 3 Cl pz
146 0.136970 7 H s 12 0.124498 1 C py
155 -0.124474 8 H s 176 -0.118893 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251139D-01
MO Center= -4.1D-01, 1.4D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245666 3 Cl py 76 0.197794 3 Cl pz
66 -0.156984 3 Cl py 166 -0.156069 9 H s
38 -0.143910 2 C pz 64 0.133513 3 Cl s
42 -0.131579 2 C pz 37 -0.129907 2 C py
9 0.127775 1 C pz 67 -0.126523 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587881D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.334903 3 Cl py 74 0.310638 3 Cl px
76 0.277596 3 Cl pz 78 -0.236445 3 Cl py
77 0.216997 3 Cl px 66 0.205229 3 Cl py
43 -0.203600 2 C s 65 -0.190615 3 Cl px
79 0.190670 3 Cl pz 67 -0.170745 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556433D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.418359 3 Cl px 76 -0.298282 3 Cl pz
77 0.291590 3 Cl px 65 -0.256864 3 Cl px
79 -0.211852 3 Cl pz 71 0.195398 3 Cl px
67 0.182710 3 Cl pz 73 -0.138874 3 Cl pz
75 0.138000 3 Cl py 176 -0.131115 10 H s
Vector 21 Occ=0.000000D+00 E=-5.743942D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.797030 2 C s 109 -0.758515 4 C s
80 -0.701975 3 Cl s 105 -0.567788 4 C s
46 0.443253 2 C pz 110 0.337510 4 C px
108 0.329228 4 C pz 39 0.324759 2 C s
112 0.219120 4 C pz 127 0.218860 5 H s
Vector 22 Occ=0.000000D+00 E=-9.403256D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.813656 1 C s 43 -2.157464 2 C s
109 1.831348 4 C s 178 -1.339524 10 H s
168 -1.258366 9 H s 148 -1.039836 7 H s
44 0.854810 2 C px 138 -0.811338 6 H s
158 -0.802812 8 H s 46 -0.767665 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.613360D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.270141 2 C s 14 -4.288830 1 C s
178 -3.130051 10 H s 158 1.710809 8 H s
128 1.529498 5 H s 138 -1.020515 6 H s
45 0.736584 2 C py 46 -0.682632 2 C pz
168 0.685521 9 H s 109 -0.599618 4 C s
Vector 24 Occ=0.000000D+00 E= 1.872464D-02
MO Center= 7.1D-02, -1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.294897 1 C s 138 2.512255 6 H s
148 -2.134195 7 H s 43 -1.922740 2 C s
128 1.430094 5 H s 109 -1.290941 4 C s
178 -1.019815 10 H s 110 -0.983131 4 C px
46 -0.865484 2 C pz 16 0.628471 1 C py
Vector 25 Occ=0.000000D+00 E= 3.302020D-02
MO Center= -1.7D+00, -8.6D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.987604 9 H s 43 2.163103 2 C s
158 -2.127839 8 H s 148 -2.108519 7 H s
80 -1.523290 3 Cl s 109 1.164629 4 C s
17 1.001308 1 C pz 16 0.961842 1 C py
45 0.687316 2 C py 14 -0.424361 1 C s
Vector 26 Occ=0.000000D+00 E= 4.237814D-02
MO Center= -9.3D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.119888 2 C s 138 4.487517 6 H s
14 -4.291694 1 C s 109 -4.126289 4 C s
178 -3.756775 10 H s 128 -3.438184 5 H s
148 2.527170 7 H s 110 -1.901812 4 C px
112 1.565596 4 C pz 111 -1.547033 4 C py
Vector 27 Occ=0.000000D+00 E= 5.078882D-02
MO Center= -1.2D+00, -9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.510024 5 H s 43 4.418873 2 C s
158 -4.419271 8 H s 109 -4.337688 4 C s
148 4.031026 7 H s 138 -3.565908 6 H s
110 3.084384 4 C px 16 -2.053516 1 C py
46 1.485827 2 C pz 168 -1.196138 9 H s
Vector 28 Occ=0.000000D+00 E= 5.269799D-02
MO Center= 4.0D-01, 8.7D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.367697 1 C s 109 4.248402 4 C s
43 -4.021561 2 C s 80 -3.689211 3 Cl s
45 2.177147 2 C py 46 1.992380 2 C pz
82 1.579052 3 Cl py 44 1.544131 2 C px
83 1.357109 3 Cl pz 168 -1.362855 9 H s
Vector 29 Occ=0.000000D+00 E= 7.345998D-02
MO Center= 2.9D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.559488 2 C s 109 -12.025507 4 C s
14 -8.490995 1 C s 46 3.869879 2 C pz
178 3.776379 10 H s 168 -3.475512 9 H s
15 -3.228190 1 C px 45 -2.745249 2 C py
111 -2.663618 4 C py 44 -2.452663 2 C px
Vector 30 Occ=0.000000D+00 E= 8.314225D-02
MO Center= -3.0D-01, -4.5D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.211300 3 Cl s 45 -3.684350 2 C py
158 2.579103 8 H s 128 -1.824677 5 H s
109 -1.781093 4 C s 46 -1.649527 2 C pz
111 -1.588333 4 C py 16 1.471122 1 C py
15 1.144249 1 C px 43 -1.098010 2 C s
Vector 31 Occ=0.000000D+00 E= 8.941247D-02
MO Center= -2.5D-01, -5.6D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.841383 2 C s 14 -12.757163 1 C s
109 -11.025088 4 C s 44 -4.114636 2 C px
15 -3.976391 1 C px 45 -3.509259 2 C py
178 3.190711 10 H s 46 3.100149 2 C pz
110 3.083851 4 C px 80 -2.808268 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.082737D-01
MO Center= -4.0D-01, -3.4D-02, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.449597 2 C s 109 -9.929153 4 C s
45 -5.014226 2 C py 158 -3.516515 8 H s
168 3.136894 9 H s 17 2.918287 1 C pz
44 2.440886 2 C px 138 -2.289098 6 H s
128 2.083073 5 H s 16 1.759771 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102502D-01
MO Center= 3.1D-01, -4.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.499111 2 C s 128 -4.228118 5 H s
14 -3.227954 1 C s 111 -3.137990 4 C py
112 1.913680 4 C pz 109 1.903829 4 C s
148 -1.517093 7 H s 44 -1.471439 2 C px
138 -1.398447 6 H s 168 1.384983 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146807D-01
MO Center= -5.8D-01, -8.2D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.646260 4 C s 43 -7.650611 2 C s
14 -7.555365 1 C s 44 -7.131717 2 C px
46 -4.900984 2 C pz 15 -4.723244 1 C px
80 4.179890 3 Cl s 111 4.177352 4 C py
45 3.638880 2 C py 168 -2.973010 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279549D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.827906 4 C s 14 -9.665921 1 C s
45 6.421983 2 C py 16 -3.214502 1 C py
158 -3.217339 8 H s 44 -3.128182 2 C px
46 -3.104806 2 C pz 15 -3.019686 1 C px
111 2.675619 4 C py 17 2.210323 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306855D-01
MO Center= 2.8D-01, -2.9D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.636101 1 C s 44 12.005651 2 C px
43 -10.282838 2 C s 111 -5.784399 4 C py
128 -5.773884 5 H s 109 -5.596854 4 C s
15 5.523867 1 C px 112 3.065817 4 C pz
110 -2.694867 4 C px 148 -1.513967 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361897D-01
MO Center= -3.1D-01, 1.6D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.250301 2 C s 80 -9.452998 3 Cl s
14 -6.502954 1 C s 46 5.221771 2 C pz
109 -5.076508 4 C s 15 -4.410424 1 C px
17 -3.153412 1 C pz 148 -3.166287 7 H s
45 2.695893 2 C py 178 -2.701244 10 H s
Vector 38 Occ=0.000000D+00 E= 1.386884D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.918750 1 C s 43 -9.543186 2 C s
44 5.298711 2 C px 109 -4.263917 4 C s
46 -3.582227 2 C pz 80 3.377545 3 Cl s
45 -3.308923 2 C py 168 -2.916512 9 H s
112 2.582494 4 C pz 15 2.548252 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481653D-01
MO Center= 1.1D-02, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132358 2 C s 110 5.623313 4 C px
109 -5.336291 4 C s 138 -5.352053 6 H s
178 -4.858754 10 H s 148 3.710585 7 H s
15 3.432261 1 C px 158 2.889812 8 H s
44 2.488018 2 C px 16 -2.436226 1 C py
Vector 40 Occ=0.000000D+00 E= 1.512416D-01
MO Center= 3.3D-01, -9.9D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.328831 2 C pz 178 5.594689 10 H s
138 -5.166768 6 H s 17 -4.101321 1 C pz
109 3.893512 4 C s 158 3.494925 8 H s
80 -3.341470 3 Cl s 110 3.065336 4 C px
168 -2.715921 9 H s 105 -2.698905 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599322D-01
MO Center= -4.8D-01, -2.5D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.854640 4 C s 43 -15.959950 2 C s
14 -7.485779 1 C s 148 -6.079746 7 H s
111 5.444757 4 C py 16 4.699242 1 C py
44 -4.114150 2 C px 45 3.290788 2 C py
110 -3.255350 4 C px 80 3.063027 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.664010D-01
MO Center= -1.1D-01, -9.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.880365 2 C s 14 -18.369556 1 C s
138 9.348630 6 H s 109 -8.655194 4 C s
128 -8.384450 5 H s 110 -7.887386 4 C px
112 5.950271 4 C pz 178 -5.836094 10 H s
158 3.891327 8 H s 46 -3.671318 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.829444D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.460463 2 C s 109 -26.857072 4 C s
14 -24.266129 1 C s 44 -8.473696 2 C px
46 7.864530 2 C pz 110 7.739194 4 C px
80 -6.714333 3 Cl s 45 -5.496567 2 C py
148 4.897622 7 H s 158 -4.736375 8 H s
Vector 44 Occ=0.000000D+00 E= 1.871260D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.212647 4 C s 80 -7.632716 3 Cl s
168 7.352343 9 H s 14 -6.930313 1 C s
43 4.608601 2 C s 16 4.017217 1 C py
45 4.026212 2 C py 148 -3.711173 7 H s
17 3.538582 1 C pz 105 -3.513606 4 C s
Vector 45 Occ=0.000000D+00 E= 2.174218D-01
MO Center= -9.5D-01, -2.8D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.868656 4 C s 43 -6.814764 2 C s
45 5.355077 2 C py 178 -4.461894 10 H s
46 -3.965737 2 C pz 14 3.483441 1 C s
111 2.738082 4 C py 147 -2.619401 7 H s
158 -2.382216 8 H s 177 -2.168160 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325062D-01
MO Center= -7.0D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.009372 1 C s 43 -13.929089 2 C s
44 7.797963 2 C px 15 4.206799 1 C px
127 -3.543580 5 H s 110 -2.782241 4 C px
105 2.512399 4 C s 112 1.956120 4 C pz
109 1.845545 4 C s 167 -1.699712 9 H s
Vector 47 Occ=0.000000D+00 E= 2.395258D-01
MO Center= -6.6D-01, -5.5D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.612322 4 C s 43 -14.006755 2 C s
80 -12.455862 3 Cl s 45 9.291405 2 C py
14 4.613561 1 C s 111 4.583259 4 C py
110 -4.452542 4 C px 64 3.080390 3 Cl s
167 2.965081 9 H s 147 -2.947876 7 H s
Vector 48 Occ=0.000000D+00 E= 2.504820D-01
MO Center= 1.6D-01, -3.3D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.256765 2 C s 80 -19.985899 3 Cl s
14 -10.012928 1 C s 46 8.110218 2 C pz
82 4.358143 3 Cl py 109 -4.299081 4 C s
110 3.721027 4 C px 137 -3.653146 6 H s
83 3.573611 3 Cl pz 138 -3.190463 6 H s
Vector 49 Occ=0.000000D+00 E= 2.891411D-01
MO Center= 2.9D-01, -6.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.239911 2 C s 14 -12.628120 1 C s
109 -12.252055 4 C s 177 -5.160140 10 H s
44 5.104592 2 C px 110 -4.727107 4 C px
178 -4.722643 10 H s 111 -4.056452 4 C py
112 4.047054 4 C pz 138 3.833128 6 H s
Vector 50 Occ=0.000000D+00 E= 3.000834D-01
MO Center= -8.0D-01, -5.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.419155 1 C s 10 8.943789 1 C s
43 -8.230108 2 C s 39 -7.699184 2 C s
109 4.729274 4 C s 147 -4.100339 7 H s
148 -3.940664 7 H s 80 -3.232130 3 Cl s
127 -3.213446 5 H s 157 -3.220570 8 H s
Vector 51 Occ=0.000000D+00 E= 3.121757D-01
MO Center= 3.4D-02, -6.8D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.605184 1 C s 109 -8.452058 4 C s
110 6.126613 4 C px 39 -6.028588 2 C s
46 5.849663 2 C pz 105 5.014518 4 C s
15 4.493448 1 C px 138 -4.451125 6 H s
45 -4.217722 2 C py 178 3.876939 10 H s
Vector 52 Occ=0.000000D+00 E= 3.354048D-01
MO Center= -6.9D-01, -4.2D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.335081 2 C s 109 -24.779374 4 C s
80 -18.619337 3 Cl s 46 8.100623 2 C pz
157 -5.648698 8 H s 177 -5.401169 10 H s
110 5.145069 4 C px 111 -5.078148 4 C py
14 4.858827 1 C s 167 -3.816259 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155337D-01
MO Center= -6.4D-01, -3.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088613 1 C s 105 -6.540052 4 C s
14 4.671502 1 C s 6 -2.518167 1 C s
167 -2.486831 9 H s 44 2.447269 2 C px
43 -2.236098 2 C s 101 2.227193 4 C s
39 2.092667 2 C s 157 -1.813877 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241938D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.918204 2 C s 105 -6.876927 4 C s
109 -6.318705 4 C s 14 -5.410392 1 C s
80 -4.215785 3 Cl s 10 -3.389152 1 C s
45 -2.618152 2 C py 101 2.555896 4 C s
46 2.466408 2 C pz 39 -2.420308 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418693D-01
MO Center= -5.7D-01, 1.8D-01, 8.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.874085 2 C s 109 -5.939657 4 C s
46 5.332166 2 C pz 105 -4.251714 4 C s
110 3.916274 4 C px 178 3.636698 10 H s
10 -3.580396 1 C s 44 -3.571121 2 C px
80 -3.582824 3 Cl s 39 3.229736 2 C s
Vector 56 Occ=0.000000D+00 E= 4.509949D-01
MO Center= -2.7D-01, -7.6D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.131099 1 C s 43 4.394055 2 C s
128 4.250791 5 H s 110 3.663811 4 C px
80 -3.305670 3 Cl s 138 -3.274864 6 H s
147 -2.871678 7 H s 112 -2.595438 4 C pz
39 -2.413596 2 C s 14 2.266216 1 C s
Vector 57 Occ=0.000000D+00 E= 4.621361D-01
MO Center= 2.8D-01, -7.0D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.500411 4 C s 43 -7.867356 2 C s
105 -5.706179 4 C s 39 4.872724 2 C s
45 3.347832 2 C py 64 -2.981325 3 Cl s
80 -2.310478 3 Cl s 111 2.208891 4 C py
101 2.095329 4 C s 148 -2.097859 7 H s
Vector 58 Occ=0.000000D+00 E= 4.803891D-01
MO Center= -1.6D-01, -2.8D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.421614 4 C s 39 -5.396554 2 C s
10 5.094603 1 C s 43 -3.134278 2 C s
109 -2.957443 4 C s 64 2.551835 3 Cl s
46 2.243552 2 C pz 17 -2.118871 1 C pz
128 2.038037 5 H s 101 -1.925899 4 C s
Vector 59 Occ=0.000000D+00 E= 4.941349D-01
MO Center= 5.7D-02, 1.5D-01, 5.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.302681 4 C s 10 6.394793 1 C s
43 -5.255015 2 C s 14 -3.485028 1 C s
80 3.384833 3 Cl s 39 -2.581629 2 C s
44 -2.079690 2 C px 6 -1.805172 1 C s
46 -1.798667 2 C pz 45 1.661981 2 C py
Vector 60 Occ=0.000000D+00 E= 4.992147D-01
MO Center= 2.9D-01, 8.0D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.694550 2 C s 10 4.361489 1 C s
14 -3.846319 1 C s 44 -2.452206 2 C px
105 1.971204 4 C s 77 1.801570 3 Cl px
15 -1.759580 1 C px 138 1.700189 6 H s
35 1.346485 2 C s 43 1.304629 2 C s
Vector 61 Occ=0.000000D+00 E= 5.093723D-01
MO Center= -2.3D-01, 9.8D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.008143 2 C s 14 -11.626709 1 C s
10 8.971556 1 C s 39 -8.660383 2 C s
46 6.761186 2 C pz 109 -5.421001 4 C s
80 -5.297149 3 Cl s 44 -4.676201 2 C px
178 3.616215 10 H s 105 -2.724059 4 C s
Vector 62 Occ=0.000000D+00 E= 5.254740D-01
MO Center= -6.9D-02, -4.8D-02, -8.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.648277 2 C s 14 -11.875956 1 C s
80 -5.463130 3 Cl s 105 -2.742245 4 C s
44 -2.616079 2 C px 64 2.366291 3 Cl s
168 2.266327 9 H s 177 -2.225447 10 H s
15 -2.191404 1 C px 178 -2.141586 10 H s
Vector 63 Occ=0.000000D+00 E= 5.350865D-01
MO Center= 2.6D-01, -5.3D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.992013 2 C s 39 -9.644121 2 C s
109 -4.557226 4 C s 35 2.593814 2 C s
111 -2.404273 4 C py 45 -2.033273 2 C py
46 2.014226 2 C pz 107 1.936378 4 C py
44 1.391655 2 C px 58 1.340252 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.463662D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.722234 4 C s 109 -6.468992 4 C s
43 4.578930 2 C s 39 -3.738037 2 C s
64 -2.430550 3 Cl s 101 -2.344501 4 C s
45 -2.135210 2 C py 138 2.027236 6 H s
122 -1.415352 4 C dyy 127 -1.417662 5 H s
Vector 65 Occ=0.000000D+00 E= 5.544364D-01
MO Center= -3.4D-01, -3.1D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.209800 2 C s 10 -7.177011 1 C s
43 3.921662 2 C s 177 -3.240279 10 H s
14 3.131606 1 C s 35 -2.792558 2 C s
80 -2.659146 3 Cl s 6 2.079812 1 C s
158 -2.072058 8 H s 109 -1.971205 4 C s
Vector 66 Occ=0.000000D+00 E= 5.708746D-01
MO Center= -3.6D-01, -7.6D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.097598 2 C s 43 -8.410596 2 C s
105 -6.942939 4 C s 80 5.056231 3 Cl s
109 3.716526 4 C s 110 -3.305292 4 C px
46 -3.166871 2 C pz 10 -2.954447 1 C s
35 -2.543492 2 C s 148 -2.377585 7 H s
Vector 67 Occ=0.000000D+00 E= 5.761198D-01
MO Center= -9.8D-01, -7.3D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.420770 1 C s 14 7.444804 1 C s
167 -3.816768 9 H s 43 -3.450113 2 C s
80 -3.097621 3 Cl s 105 3.083099 4 C s
13 -2.547654 1 C pz 6 -2.523446 1 C s
44 2.345435 2 C px 39 2.226097 2 C s
Vector 68 Occ=0.000000D+00 E= 5.911728D-01
MO Center= -1.1D+00, -1.3D-01, -5.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.989918 1 C s 147 -3.393247 7 H s
44 2.525716 2 C px 11 -2.381222 1 C px
12 2.267233 1 C py 128 -2.129172 5 H s
137 2.000968 6 H s 148 1.947007 7 H s
6 -1.931593 1 C s 110 -1.932645 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042473D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.420464 2 C s 14 -5.930647 1 C s
80 -4.327596 3 Cl s 105 -3.980033 4 C s
177 -2.456483 10 H s 39 2.041514 2 C s
41 1.878204 2 C py 148 -1.732381 7 H s
12 -1.485840 1 C py 109 -1.451551 4 C s
Vector 70 Occ=0.000000D+00 E= 6.151509D-01
MO Center= -1.2D+00, -5.6D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.601188 2 C s 80 -4.917097 3 Cl s
11 -3.710228 1 C px 105 -3.168180 4 C s
43 3.110063 2 C s 157 -3.089594 8 H s
14 2.921282 1 C s 35 -2.797944 2 C s
44 2.526735 2 C px 15 2.453314 1 C px
Vector 71 Occ=0.000000D+00 E= 6.199922D-01
MO Center= -5.5D-02, -2.8D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.216751 1 C s 105 4.307520 4 C s
80 -3.613092 3 Cl s 44 3.044256 2 C px
109 2.942626 4 C s 43 -2.759328 2 C s
41 2.099545 2 C py 137 -1.825394 6 H s
64 1.713282 3 Cl s 127 -1.576550 5 H s
Vector 72 Occ=0.000000D+00 E= 6.225043D-01
MO Center= -2.7D-01, -3.0D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.141679 2 C s 109 -10.437842 4 C s
10 -4.485134 1 C s 64 -4.233950 3 Cl s
39 4.203753 2 C s 14 -3.553140 1 C s
110 2.792446 4 C px 45 -2.427676 2 C py
167 -2.240823 9 H s 46 2.109617 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.408306D-01
MO Center= 2.0D-01, -6.9D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.019607 2 C s 14 -16.086312 1 C s
39 9.954602 2 C s 109 -8.549555 4 C s
10 -6.371852 1 C s 177 -5.343389 10 H s
64 -5.122076 3 Cl s 105 -3.334298 4 C s
15 -3.194277 1 C px 178 -2.540189 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661783D-01
MO Center= -4.1D-01, -3.3D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.106151 2 C s 109 -15.490380 4 C s
10 8.771242 1 C s 64 -7.550569 3 Cl s
157 -4.963699 8 H s 110 3.986955 4 C px
45 -3.438338 2 C py 46 3.264290 2 C pz
167 -3.265269 9 H s 63 2.741361 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.777888D-01
MO Center= 2.1D-01, -1.1D+00, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.537040 1 C s 43 -6.146855 2 C s
80 4.327916 3 Cl s 137 3.900522 6 H s
44 3.591887 2 C px 46 -3.363597 2 C pz
64 -3.230133 3 Cl s 110 -3.030594 4 C px
127 -3.041585 5 H s 106 -2.906246 4 C px
Vector 76 Occ=0.000000D+00 E= 6.954463D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.257420 2 C s 105 -10.514494 4 C s
109 8.726447 4 C s 80 -7.951188 3 Cl s
10 5.392485 1 C s 107 -5.222410 4 C py
41 -4.404393 2 C py 45 4.267765 2 C py
40 3.447374 2 C px 43 2.853017 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321176D-01
MO Center= -2.8D-01, -3.9D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.195618 2 C s 80 -11.217120 3 Cl s
109 -10.698642 4 C s 39 -8.521944 2 C s
64 4.810710 3 Cl s 46 4.678970 2 C pz
14 4.034748 1 C s 35 3.357881 2 C s
105 3.368385 4 C s 157 -3.280451 8 H s
Vector 78 Occ=0.000000D+00 E= 7.421237D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.093277 2 C s 39 -15.274954 2 C s
14 -10.906446 1 C s 10 10.670513 1 C s
109 -7.907372 4 C s 40 4.323765 2 C px
35 4.031304 2 C s 11 3.180093 1 C px
105 3.077078 4 C s 44 -2.480778 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950338D-01
MO Center= -1.3D-01, -8.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.563695 2 C s 39 -10.397987 2 C s
14 -8.858210 1 C s 10 4.869028 1 C s
105 3.793701 4 C s 35 2.881481 2 C s
80 -2.342648 3 Cl s 109 -2.262373 4 C s
110 -2.154767 4 C px 11 1.989898 1 C px
Vector 80 Occ=0.000000D+00 E= 8.057747D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.728596 1 C s 106 -2.461919 4 C px
109 2.286068 4 C s 12 2.180647 1 C py
39 2.110055 2 C s 136 1.936319 6 H s
40 1.699560 2 C px 43 -1.637501 2 C s
105 -1.612295 4 C s 147 -1.603358 7 H s
Vector 81 Occ=0.000000D+00 E= 8.567722D-01
MO Center= -4.7D-01, -4.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.119555 1 C s 39 -4.717422 2 C s
14 -4.586853 1 C s 105 -3.354605 4 C s
64 2.437571 3 Cl s 109 2.346320 4 C s
43 2.079089 2 C s 6 -1.867539 1 C s
11 1.652913 1 C px 110 -1.399200 4 C px
Vector 82 Occ=0.000000D+00 E= 8.736739D-01
MO Center= 1.3D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.145893 2 C s 64 7.545429 3 Cl s
39 -5.522276 2 C s 80 -5.075826 3 Cl s
63 -2.823550 3 Cl s 105 -2.104640 4 C s
90 -1.752793 3 Cl dxx 93 -1.508375 3 Cl dyy
82 1.456342 3 Cl py 35 1.437922 2 C s
Vector 83 Occ=0.000000D+00 E= 9.127697D-01
MO Center= -1.9D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.035368 2 C s 106 1.738304 4 C px
136 -1.471331 6 H s 80 -1.430025 3 Cl s
40 -1.406113 2 C px 44 1.377971 2 C px
110 -1.296138 4 C px 128 -1.169931 5 H s
108 -1.161995 4 C pz 138 1.092701 6 H s
Vector 84 Occ=0.000000D+00 E= 9.567517D-01
MO Center= -4.9D-01, -9.8D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.245689 1 C s 106 -2.105164 4 C px
40 1.950494 2 C px 109 1.912307 4 C s
39 -1.792945 2 C s 43 -1.380058 2 C s
136 1.148850 6 H s 14 -1.071283 1 C s
44 -1.042824 2 C px 42 -0.901732 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.702252D-01
MO Center= 3.2D-01, -1.2D+00, -3.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.905865 2 C s 109 -6.151025 4 C s
10 -4.054557 1 C s 105 3.871250 4 C s
42 -3.222861 2 C pz 39 -3.172400 2 C s
64 2.769621 3 Cl s 80 -2.733631 3 Cl s
46 1.557272 2 C pz 41 1.496960 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011960D+00
MO Center= -5.1D-01, -4.0D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.196838 2 C pz 39 3.949231 2 C s
40 -3.228173 2 C px 41 -2.885194 2 C py
105 -2.678410 4 C s 176 2.468626 10 H s
177 2.057512 10 H s 106 1.931532 4 C px
10 -1.748776 1 C s 11 -1.739328 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044395D+00
MO Center= -4.0D-01, -7.2D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.840156 2 C s 43 -3.613748 2 C s
10 -3.354971 1 C s 64 3.329480 3 Cl s
105 -2.895526 4 C s 14 2.199818 1 C s
46 -2.179562 2 C pz 41 -2.104240 2 C py
110 -1.751178 4 C px 6 1.521096 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058251D+00
MO Center= 4.5D-02, -5.9D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.502916 2 C s 64 -6.187107 3 Cl s
14 2.798744 1 C s 35 -2.235729 2 C s
63 2.058874 3 Cl s 109 1.754776 4 C s
58 -1.634335 2 C dzz 43 -1.456428 2 C s
177 -1.462158 10 H s 78 1.387233 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.087591D+00
MO Center= -7.5D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.455263 2 C s 105 -5.455252 4 C s
39 4.132723 2 C s 109 -1.985298 4 C s
12 -1.909604 1 C py 107 -1.796436 4 C py
101 1.632261 4 C s 80 -1.573155 3 Cl s
14 -1.499854 1 C s 146 1.326047 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109093D+00
MO Center= -2.8D-01, -9.5D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.620888 4 C s 41 2.497491 2 C py
14 2.431841 1 C s 64 1.905215 3 Cl s
12 -1.880133 1 C py 105 1.870583 4 C s
40 -1.809261 2 C px 39 -1.639919 2 C s
146 1.358545 7 H s 10 -1.311248 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159235D+00
MO Center= -9.2D-01, -3.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.836432 1 C pz 42 -3.754519 2 C pz
10 3.589127 1 C s 43 -2.474185 2 C s
41 -2.145739 2 C py 39 -2.046869 2 C s
166 1.698025 9 H s 6 -1.632213 1 C s
12 1.631635 1 C py 64 1.600684 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186597D+00
MO Center= -9.7D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.932750 2 C s 39 7.029317 2 C s
14 -4.591277 1 C s 10 -4.391341 1 C s
64 -3.654286 3 Cl s 105 -2.908067 4 C s
44 -2.473603 2 C px 109 -2.322258 4 C s
41 -2.146929 2 C py 27 2.111973 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.198668D+00
MO Center= -5.4D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.654123 2 C s 109 -4.290686 4 C s
41 3.762617 2 C py 105 -3.295894 4 C s
64 -3.269921 3 Cl s 10 -3.018491 1 C s
46 2.980642 2 C pz 101 2.816128 4 C s
119 2.488719 4 C dxx 80 -2.462911 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.216971D+00
MO Center= -2.0D-01, -7.9D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.005706 2 C s 14 -3.991699 1 C s
39 -3.257690 2 C s 42 -2.311524 2 C pz
109 -2.250463 4 C s 10 2.194244 1 C s
105 -2.145731 4 C s 101 2.016573 4 C s
35 1.653086 2 C s 41 1.591333 2 C py
Vector 95 Occ=0.000000D+00 E= 1.237544D+00
MO Center= -4.8D-01, -7.3D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.896989 4 C s 101 -3.803519 4 C s
43 -3.382977 2 C s 10 -2.927826 1 C s
119 -2.757606 4 C dxx 124 -2.674070 4 C dzz
46 -2.573068 2 C pz 122 -1.665435 4 C dyy
12 -1.630174 1 C py 6 1.620833 1 C s
Vector 96 Occ=0.000000D+00 E= 1.267166D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.779466 2 C s 105 -10.034011 4 C s
39 9.855427 2 C s 14 -4.333029 1 C s
107 -4.033229 4 C py 10 -3.713936 1 C s
64 -2.589711 3 Cl s 101 2.528578 4 C s
80 -2.403515 3 Cl s 42 2.317717 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285227D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.092918 1 C s 11 3.771437 1 C px
105 -3.666366 4 C s 109 3.384136 4 C s
6 -3.279077 1 C s 29 -3.055245 1 C dzz
40 2.798766 2 C px 27 -2.414911 1 C dyy
43 -1.813743 2 C s 157 -1.804434 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319386D+00
MO Center= -3.4D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.669776 2 C s 40 4.304909 2 C px
109 3.270247 4 C s 10 3.218808 1 C s
11 2.482933 1 C px 24 2.034061 1 C dxx
107 -1.775288 4 C py 127 -1.772355 5 H s
110 -1.735278 4 C px 105 -1.560062 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340831D+00
MO Center= -8.9D-01, -5.2D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.378288 4 C s 109 -4.980867 4 C s
39 -4.094565 2 C s 41 3.858757 2 C py
10 -3.355700 1 C s 107 2.403457 4 C py
43 2.333190 2 C s 106 -2.303001 4 C px
45 -2.167218 2 C py 64 -1.995629 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345277D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.498998 2 C s 39 -6.094197 2 C s
14 -4.253534 1 C s 109 -4.068236 4 C s
35 3.220897 2 C s 58 2.964846 2 C dzz
80 -2.304106 3 Cl s 40 2.224174 2 C px
44 -2.173696 2 C px 46 2.022964 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388342D+00
MO Center= -7.9D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.780708 1 C s 40 -2.733696 2 C px
39 -2.522648 2 C s 43 -2.396075 2 C s
119 2.269688 4 C dxx 136 -2.150141 6 H s
101 1.983035 4 C s 10 -1.962277 1 C s
11 1.652800 1 C px 122 1.595997 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402865D+00
MO Center= -3.4D-01, -5.1D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.518511 1 C s 39 -3.367890 2 C s
6 3.227322 1 C s 24 2.774158 1 C dxx
43 2.571750 2 C s 40 2.352933 2 C px
27 2.137175 1 C dyy 146 -2.098995 7 H s
29 1.814318 1 C dzz 57 1.729088 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432894D+00
MO Center= -7.4D-01, -4.8D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.058222 2 C s 146 -2.930941 7 H s
10 -2.912284 1 C s 101 2.434864 4 C s
27 2.313786 1 C dyy 41 2.275860 2 C py
119 2.276318 4 C dxx 39 -2.260527 2 C s
80 -2.242484 3 Cl s 14 -2.148511 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456814D+00
MO Center= -1.5D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.360423 2 C s 39 -6.307889 2 C s
109 -3.454413 4 C s 40 3.116093 2 C px
56 2.830613 2 C dyy 14 -2.806147 1 C s
6 2.785466 1 C s 29 2.654559 1 C dzz
24 2.604147 1 C dxx 35 2.504018 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478638D+00
MO Center= -4.2D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.150672 2 C s 109 -7.281757 4 C s
39 5.824160 2 C s 177 -3.879740 10 H s
14 -3.656885 1 C s 80 -3.040005 3 Cl s
10 -2.011774 1 C s 28 -1.805944 1 C dyz
26 1.479379 1 C dxz 40 -1.439144 2 C px
Vector 106 Occ=0.000000D+00 E= 1.494162D+00
MO Center= -2.2D-02, -1.2D+00, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.288098 2 C s 43 -7.529550 2 C s
109 5.826419 4 C s 10 -3.682627 1 C s
105 -3.269305 4 C s 35 -3.192177 2 C s
137 -2.434881 6 H s 53 -2.208343 2 C dxx
106 2.081442 4 C px 167 2.048337 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499919D+00
MO Center= -6.5D-01, -8.3D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.240619 4 C s 156 3.465407 8 H s
109 -3.146773 4 C s 166 -2.872140 9 H s
13 -2.846466 1 C pz 126 2.750183 5 H s
28 2.672876 1 C dyz 176 -2.507711 10 H s
122 -2.240181 4 C dyy 101 -1.943601 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514973D+00
MO Center= -7.2D-01, -3.7D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.283635 1 C s 6 -5.290716 1 C s
29 -4.855007 1 C dzz 14 -3.867720 1 C s
39 -3.684811 2 C s 166 3.439681 9 H s
27 -3.378881 1 C dyy 24 -3.318016 1 C dxx
156 2.742168 8 H s 43 -2.503789 2 C s
Vector 109 Occ=0.000000D+00 E= 1.535926D+00
MO Center= -7.7D-02, -1.3D+00, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.821247 2 C s 39 -7.773379 2 C s
10 6.773244 1 C s 35 3.503209 2 C s
6 -3.389507 1 C s 80 -3.196319 3 Cl s
105 3.059638 4 C s 14 -3.028314 1 C s
58 3.026287 2 C dzz 56 2.909659 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584143D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.070686 4 C s 109 -6.968957 4 C s
39 -6.845606 2 C s 43 6.486707 2 C s
10 4.291457 1 C s 14 2.630644 1 C s
124 -2.605911 4 C dzz 53 2.513512 2 C dxx
157 -2.506290 8 H s 26 -2.413552 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.599861D+00
MO Center= -5.5D-01, -6.2D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.608378 2 C s 10 -7.263574 1 C s
43 -5.136481 2 C s 109 3.852218 4 C s
56 -3.300976 2 C dyy 35 -3.143688 2 C s
58 -3.008614 2 C dzz 53 -2.618534 2 C dxx
167 2.103788 9 H s 64 1.927717 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622373D+00
MO Center= -7.6D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.159194 2 C s 105 -7.034009 4 C s
10 5.888199 1 C s 176 -3.264831 10 H s
55 -2.923889 2 C dxz 26 -2.564407 1 C dxz
177 -2.573301 10 H s 80 -2.540677 3 Cl s
39 2.526201 2 C s 14 -2.284263 1 C s
Vector 113 Occ=0.000000D+00 E= 1.633170D+00
MO Center= -1.1D+00, -3.3D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.230831 2 C s 14 10.080936 1 C s
43 -8.281121 2 C s 35 -5.599418 2 C s
58 -4.615572 2 C dzz 105 -4.252542 4 C s
176 4.163722 10 H s 6 3.639553 1 C s
56 -3.505397 2 C dyy 53 -3.086342 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734840D+00
MO Center= -3.1D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.757181 3 Cl s 136 -5.121930 6 H s
109 4.476486 4 C s 10 4.363946 1 C s
119 4.215111 4 C dxx 6 -3.670373 1 C s
27 -3.439014 1 C dyy 43 -3.126788 2 C s
176 2.945668 10 H s 146 2.923611 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763116D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.025882 3 Cl s 43 -4.839033 2 C s
14 -4.549886 1 C s 126 4.345203 5 H s
64 -4.268450 3 Cl s 101 -3.369904 4 C s
54 -3.261326 2 C dxy 6 -3.234376 1 C s
123 3.014936 4 C dyz 53 2.722301 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832523D+00
MO Center= 2.7D-01, 3.5D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.420350 3 Cl s 39 -5.878460 2 C s
80 -5.224132 3 Cl s 90 -4.359279 3 Cl dxx
93 -4.351451 3 Cl dyy 95 -4.369498 3 Cl dzz
35 3.103866 2 C s 53 2.854255 2 C dxx
136 2.673996 6 H s 58 2.499628 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357212D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.089081 4 C s 74 -1.631375 3 Cl px
14 -1.620945 1 C s 71 1.462789 3 Cl px
43 -1.263139 2 C s 75 1.225831 3 Cl py
72 -1.107791 3 Cl py 77 0.958265 3 Cl px
78 -0.794318 3 Cl py 146 -0.715835 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372941D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.602538 2 C s 39 -2.689135 2 C s
76 1.592219 3 Cl pz 73 -1.431596 3 Cl pz
80 -1.282487 3 Cl s 109 -1.258072 4 C s
74 -1.200531 3 Cl px 14 -1.124418 1 C s
10 1.077009 1 C s 71 1.063651 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458270D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.459800 2 C s 39 2.980739 2 C s
14 -2.134813 1 C s 10 -1.838685 1 C s
105 -1.841318 4 C s 109 -1.555751 4 C s
85 1.152156 3 Cl dxy 6 0.828880 1 C s
86 -0.783690 3 Cl dxz 176 -0.768603 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478552D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.192089 2 C s 105 -1.988332 4 C s
109 -1.766680 4 C s 10 1.657402 1 C s
14 1.283527 1 C s 80 -1.090070 3 Cl s
107 -0.924048 4 C py 46 0.892661 2 C pz
40 0.819110 2 C px 86 -0.811957 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492953D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.060549 3 Cl s 75 1.560476 3 Cl py
109 -1.349358 4 C s 42 1.332118 2 C pz
76 1.272593 3 Cl pz 72 -1.174403 3 Cl py
45 -1.095320 2 C py 39 1.060946 2 C s
73 -0.937571 3 Cl pz 43 -0.876904 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542616D+00
MO Center= 7.7D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.828039 2 C s 40 -1.531460 2 C px
10 -1.489997 1 C s 156 1.117897 8 H s
86 1.110185 3 Cl dxz 101 1.093205 4 C s
126 -1.042342 5 H s 136 -1.045968 6 H s
43 1.012165 2 C s 92 -0.906172 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589691D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.116878 2 C s 14 2.951575 1 C s
39 2.945224 2 C s 109 1.793998 4 C s
41 -1.208120 2 C py 46 1.187530 2 C pz
105 -0.978312 4 C s 80 -0.945022 3 Cl s
177 0.932282 10 H s 126 0.876821 5 H s
Vector 124 Occ=0.000000D+00 E= 2.647242D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.886281 2 C s 176 2.701420 10 H s
146 -2.663910 7 H s 39 -2.519680 2 C s
109 -2.341199 4 C s 156 2.203104 8 H s
13 -1.880630 1 C pz 42 1.700378 2 C pz
136 -1.330728 6 H s 14 -1.312243 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739576D+00
MO Center= 1.6D-01, 1.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.357021 3 Cl s 43 -3.808577 2 C s
39 -3.134950 2 C s 14 2.141451 1 C s
136 -1.903238 6 H s 166 1.489511 9 H s
94 1.379609 3 Cl dyz 42 -1.307270 2 C pz
90 -1.312661 3 Cl dxx 88 -1.133074 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754523D+00
MO Center= -2.3D-01, -4.2D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.582712 3 Cl s 109 4.115322 4 C s
166 -2.898103 9 H s 136 2.607177 6 H s
43 -2.549135 2 C s 39 -1.628949 2 C s
41 -1.583670 2 C py 45 1.441388 2 C py
63 -1.441454 3 Cl s 90 -1.234015 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791234D+00
MO Center= 1.5D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.112372 5 H s 109 2.532821 4 C s
101 -1.667998 4 C s 128 -1.461570 5 H s
43 -1.360469 2 C s 125 -1.302168 5 H s
136 1.263366 6 H s 108 -1.238505 4 C pz
119 -1.124044 4 C dxx 14 1.097900 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859295D+00
MO Center= -3.1D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.012718 7 H s 43 -2.963648 2 C s
136 -2.776664 6 H s 14 2.703530 1 C s
12 -1.756985 1 C py 106 1.675198 4 C px
39 1.619997 2 C s 10 -1.438329 1 C s
156 1.164768 8 H s 110 -1.116830 4 C px
Vector 129 Occ=0.000000D+00 E= 2.892771D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.012750 10 H s 10 -2.286337 1 C s
166 1.606265 9 H s 14 1.565200 1 C s
126 -1.368009 5 H s 104 1.184883 4 C pz
40 -1.165236 2 C px 136 0.968820 6 H s
57 0.921318 2 C dyz 184 0.896776 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939948D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.314511 10 H s 156 -2.307232 8 H s
136 -2.149635 6 H s 42 2.063641 2 C pz
35 -1.656767 2 C s 106 1.641128 4 C px
41 -1.560932 2 C py 178 -1.447304 10 H s
105 -1.364046 4 C s 46 -1.323550 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991912D+00
MO Center= -3.9D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.188598 1 C s 43 -5.115079 2 C s
166 2.731660 9 H s 156 2.038714 8 H s
101 -1.939125 4 C s 126 1.935966 5 H s
109 1.907809 4 C s 136 1.886497 6 H s
6 -1.811021 1 C s 146 1.611940 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048905D+00
MO Center= -5.2D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.826056 8 H s 10 2.719283 1 C s
126 1.915502 5 H s 166 -1.606439 9 H s
105 -1.348732 4 C s 106 1.033023 4 C px
43 0.968433 2 C s 164 0.932260 8 H pz
123 0.887205 4 C dyz 6 0.879932 1 C s
Vector 133 Occ=0.000000D+00 E= 3.155287D+00
MO Center= -5.4D-01, -5.5D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.530719 7 H s 136 1.688969 6 H s
10 -1.501171 1 C s 43 -1.450067 2 C s
12 -1.237316 1 C py 109 1.112866 4 C s
105 -1.077915 4 C s 25 0.773908 1 C dxy
120 0.774392 4 C dxy 58 0.732181 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210881D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.523337 2 C s 166 -2.283864 9 H s
156 1.394361 8 H s 28 1.340632 1 C dyz
13 -1.274285 1 C pz 176 1.107514 10 H s
26 1.101777 1 C dxz 80 -0.963998 3 Cl s
17 0.884793 1 C pz 42 0.851126 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250767D+00
MO Center= -9.9D-01, -4.1D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.562942 2 C s 109 -1.847231 4 C s
156 1.605683 8 H s 14 -1.413298 1 C s
39 -1.354798 2 C s 146 -1.129083 7 H s
26 0.979553 1 C dxz 126 0.973508 5 H s
58 0.871289 2 C dzz 176 -0.809787 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333709D+00
MO Center= 1.8D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.801093 2 C s 126 -1.768611 5 H s
10 1.752425 1 C s 121 -1.144557 4 C dxz
146 -1.079084 7 H s 115 0.966923 4 C dxz
120 0.965851 4 C dxy 105 0.885228 4 C s
123 -0.861047 4 C dyz 166 -0.863305 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352193D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.599349 1 C s 39 -1.963265 2 C s
120 -1.594730 4 C dxy 40 1.420564 2 C px
114 1.086385 4 C dxy 109 1.054097 4 C s
106 -1.000525 4 C px 42 -0.953789 2 C pz
176 -0.941107 10 H s 53 0.918610 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.384348D+00
MO Center= 2.2D-02, -3.9D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.941327 2 C s 109 -2.337501 4 C s
35 1.832388 2 C s 41 -1.804717 2 C py
53 1.634975 2 C dxx 64 1.598278 3 Cl s
40 -1.560318 2 C px 10 -1.447461 1 C s
101 -1.452046 4 C s 80 -1.429024 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.422879D+00
MO Center= -7.4D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.957730 1 C s 39 -3.551753 2 C s
11 2.560551 1 C px 6 -2.396908 1 C s
43 -2.089992 2 C s 40 2.028652 2 C px
146 1.943715 7 H s 109 1.847431 4 C s
27 -1.817797 1 C dyy 29 -1.790845 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.445528D+00
MO Center= 7.2D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.245552 4 C s 10 -2.130767 1 C s
39 -1.501581 2 C s 42 -1.396086 2 C pz
109 -1.337467 4 C s 137 1.291071 6 H s
126 -1.160263 5 H s 110 -0.997920 4 C px
136 -0.951490 6 H s 138 0.866448 6 H s
Vector 141 Occ=0.000000D+00 E= 3.494407D+00
MO Center= -1.2D-01, -9.0D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.442736 4 C s 6 1.201850 1 C s
53 -1.134938 2 C dxx 27 1.091602 1 C dyy
43 -1.058120 2 C s 146 -1.031112 7 H s
35 -0.910702 2 C s 24 0.889638 1 C dxx
156 -0.884123 8 H s 105 0.760531 4 C s
Vector 142 Occ=0.000000D+00 E= 3.516770D+00
MO Center= -4.7D-01, -6.6D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.210590 2 C pz 43 -2.099647 2 C s
109 1.787220 4 C s 101 -1.669137 4 C s
176 1.609619 10 H s 40 1.543310 2 C px
136 1.513838 6 H s 41 -1.431815 2 C py
11 1.401024 1 C px 10 1.353667 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530239D+00
MO Center= -5.0D-01, -5.2D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.837814 2 C s 10 -2.927935 1 C s
40 -2.651708 2 C px 43 -1.944819 2 C s
11 -1.891681 1 C px 14 1.530536 1 C s
26 -1.420913 1 C dxz 101 1.264064 4 C s
105 -1.256214 4 C s 42 1.216567 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.539575D+00
MO Center= -8.2D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.258534 2 C s 41 2.057971 2 C py
25 -1.596413 1 C dxy 10 1.489995 1 C s
39 -1.389734 2 C s 12 -1.330880 1 C py
136 -1.299479 6 H s 57 1.282355 2 C dyz
109 -1.086474 4 C s 28 1.066965 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.566849D+00
MO Center= -7.9D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.107493 8 H s 57 1.845640 2 C dyz
105 -1.782586 4 C s 9 -1.743594 1 C pz
10 1.416083 1 C s 176 1.350915 10 H s
109 1.190609 4 C s 126 -1.061254 5 H s
11 1.052912 1 C px 40 1.048374 2 C px
Vector 146 Occ=0.000000D+00 E= 3.595020D+00
MO Center= -2.3D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.283804 2 C s 109 3.055305 4 C s
43 -2.966988 2 C s 105 -2.024661 4 C s
176 1.935863 10 H s 42 1.688163 2 C pz
41 -1.619166 2 C py 58 -1.598841 2 C dzz
106 1.354914 4 C px 54 1.339237 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647378D+00
MO Center= -1.8D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.953461 2 C s 105 -2.838514 4 C s
55 2.743406 2 C dxz 176 2.573934 10 H s
156 2.197780 8 H s 109 2.003133 4 C s
54 -1.827599 2 C dxy 6 -1.662219 1 C s
107 -1.668123 4 C py 166 1.449250 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669306D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.806535 2 C s 105 -3.298144 4 C s
39 2.854251 2 C s 6 2.581600 1 C s
14 -2.512884 1 C s 176 -2.473174 10 H s
107 -2.386592 4 C py 40 2.278413 2 C px
146 -1.918121 7 H s 166 -1.920483 9 H s
Vector 149 Occ=0.000000D+00 E= 3.693042D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.987845 8 H s 9 2.878120 1 C pz
166 2.783519 9 H s 28 -2.336841 1 C dyz
13 2.258517 1 C pz 176 2.114692 10 H s
57 2.022770 2 C dyz 39 1.901422 2 C s
43 1.842104 2 C s 105 -1.679288 4 C s
Vector 150 Occ=0.000000D+00 E= 3.712036D+00
MO Center= -8.0D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.136057 7 H s 43 2.798761 2 C s
8 -2.703146 1 C py 126 -2.610329 5 H s
166 -2.364955 9 H s 12 -1.946965 1 C py
55 1.625434 2 C dxz 25 1.557229 1 C dxy
109 -1.541943 4 C s 121 -1.374243 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736746D+00
MO Center= -2.7D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.973078 2 C s 14 -3.503904 1 C s
109 -3.063286 4 C s 101 2.947290 4 C s
136 -2.831904 6 H s 119 2.531818 4 C dxx
126 -2.163560 5 H s 176 -2.113885 10 H s
58 1.861240 2 C dzz 54 1.687561 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.806452D+00
MO Center= -1.3D+00, -5.7D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.435477 7 H s 120 -1.338694 4 C dxy
136 -1.330578 6 H s 54 -1.279355 2 C dxy
102 1.214045 4 C px 126 0.988165 5 H s
119 0.981481 4 C dxx 123 0.911778 4 C dyz
8 -0.831727 1 C py 27 -0.707308 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.850769D+00
MO Center= -5.6D-01, -1.0D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.605924 6 H s 102 2.376813 4 C px
120 -2.041482 4 C dxy 146 1.758283 7 H s
123 1.703867 4 C dyz 119 1.591748 4 C dxx
126 1.596741 5 H s 39 -1.540848 2 C s
109 -1.452244 4 C s 104 -1.148326 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949259D+00
MO Center= -5.3D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.627441 2 C s 136 0.897657 6 H s
25 -0.839856 1 C dxy 176 -0.826192 10 H s
39 0.734817 2 C s 102 -0.737239 4 C px
119 -0.687239 4 C dxx 8 0.630049 1 C py
109 -0.556247 4 C s 132 -0.546098 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979121D+00
MO Center= -7.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.891018 1 C s 109 -1.595596 4 C s
11 -1.501691 1 C px 136 -1.253797 6 H s
105 1.225540 4 C s 157 -1.149978 8 H s
57 1.128683 2 C dyz 40 -1.113576 2 C px
176 1.102078 10 H s 46 1.064275 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006863D+00
MO Center= 7.2D-01, -1.8D+00, -1.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.000402 2 C s 39 1.542575 2 C s
10 -0.974791 1 C s 109 -0.977753 4 C s
80 -0.971342 3 Cl s 64 -0.886870 3 Cl s
141 0.836045 6 H pz 144 -0.739382 6 H pz
108 0.645625 4 C pz 127 -0.631170 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020572D+00
MO Center= 2.7D-01, -1.6D+00, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.710830 2 C s 14 -1.229120 1 C s
39 -0.973859 2 C s 80 -0.904646 3 Cl s
121 -0.884859 4 C dxz 44 -0.722565 2 C px
120 -0.606226 4 C dxy 136 -0.606434 6 H s
109 -0.551450 4 C s 131 0.550473 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.043455D+00
MO Center= -6.9D-01, -6.2D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.193541 2 C pz 136 1.098611 6 H s
176 1.068330 10 H s 14 -0.913430 1 C s
105 -0.895782 4 C s 46 0.855992 2 C pz
39 0.843328 2 C s 177 0.842075 10 H s
64 -0.830941 3 Cl s 119 -0.825712 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.060993D+00
MO Center= -9.8D-01, -5.9D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.253677 1 C s 43 -2.157892 2 C s
11 -1.160547 1 C px 44 0.988473 2 C px
39 -0.874055 2 C s 126 -0.848247 5 H s
147 -0.851835 7 H s 105 0.818846 4 C s
6 0.805781 1 C s 64 0.800773 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098860D+00
MO Center= -3.1D-01, -6.8D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.745070 2 C s 41 1.520389 2 C py
39 -1.478268 2 C s 105 1.215247 4 C s
40 1.057934 2 C px 14 -0.959835 1 C s
136 -0.934925 6 H s 166 0.831700 9 H s
64 -0.797806 3 Cl s 119 0.780504 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117253D+00
MO Center= -7.2D-01, -7.4D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.890599 2 C s 105 -1.280775 4 C s
43 -1.072318 2 C s 13 0.962668 1 C pz
14 0.948746 1 C s 107 -0.877432 4 C py
101 0.730062 4 C s 151 0.698777 7 H pz
154 -0.689560 7 H pz 35 -0.679168 2 C s
Vector 162 Occ=0.000000D+00 E= 4.136788D+00
MO Center= -1.8D-01, -1.2D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.139300 4 C s 41 1.366732 2 C py
42 -1.039970 2 C pz 10 -1.026104 1 C s
39 -0.977448 2 C s 182 0.977543 10 H px
179 -0.932084 10 H px 40 -0.907672 2 C px
107 0.911335 4 C py 36 0.776576 2 C px
Vector 163 Occ=0.000000D+00 E= 4.150874D+00
MO Center= -1.4D+00, -3.7D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.121420 1 C py 41 -0.922767 2 C py
163 -0.830398 8 H py 160 0.817739 8 H py
28 0.777959 1 C dyz 43 0.758700 2 C s
13 0.729195 1 C pz 10 0.683444 1 C s
14 -0.677370 1 C s 40 0.664694 2 C px
Vector 164 Occ=0.000000D+00 E= 4.194234D+00
MO Center= -4.6D-01, -1.3D+00, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.998875 2 C s 105 -2.357023 4 C s
107 -1.508038 4 C py 10 -1.413464 1 C s
106 1.116842 4 C px 35 -0.938760 2 C s
12 0.923248 1 C py 41 -0.879471 2 C py
40 -0.741613 2 C px 101 0.739540 4 C s
Vector 165 Occ=0.000000D+00 E= 4.284908D+00
MO Center= -1.0D+00, -7.1D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.286403 1 C s 39 -2.133716 2 C s
105 2.052744 4 C s 11 1.437728 1 C px
126 -1.159915 5 H s 121 -1.068789 4 C dxz
40 -0.986715 2 C px 103 -0.868577 4 C py
64 -0.839620 3 Cl s 14 0.812188 1 C s
Vector 166 Occ=0.000000D+00 E= 4.304222D+00
MO Center= -7.1D-01, -6.4D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.683154 2 C s 39 2.979157 2 C s
136 2.204889 6 H s 109 -2.031511 4 C s
105 -2.011387 4 C s 64 -1.712100 3 Cl s
14 1.653871 1 C s 119 -1.448899 4 C dxx
126 1.286909 5 H s 121 1.231839 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568193D+00
MO Center= -2.7D-01, -6.9D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.292216 2 C s 64 3.497427 3 Cl s
80 -3.437257 3 Cl s 14 2.376157 1 C s
63 2.053763 3 Cl s 93 -1.403404 3 Cl dyy
95 -1.370469 3 Cl dzz 90 -1.327055 3 Cl dxx
62 -1.136491 3 Cl s 177 -1.084604 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607907D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.811396 3 Cl s 63 6.607596 3 Cl s
90 -4.187116 3 Cl dxx 93 -4.122087 3 Cl dyy
95 -4.109901 3 Cl dzz 43 -3.779689 2 C s
109 3.678726 4 C s 62 -3.568842 3 Cl s
84 -3.099259 3 Cl dxx 87 -3.109499 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837851D+00
MO Center= -2.1D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.684639 2 C s 36 -1.543052 2 C px
7 -1.349675 1 C px 80 -1.238816 3 Cl s
40 -1.068383 2 C px 64 0.967925 3 Cl s
39 -0.962227 2 C s 14 -0.931412 1 C s
24 -0.920804 1 C dxx 103 0.915862 4 C py
Vector 170 Occ=0.000000D+00 E= 4.970878D+00
MO Center= 5.4D-02, -9.1D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.755918 2 C s 14 -1.829774 1 C s
103 -1.228416 4 C py 109 -1.145796 4 C s
37 -1.135518 2 C py 38 0.964157 2 C pz
56 0.968356 2 C dyy 101 -0.932858 4 C s
10 0.884109 1 C s 177 -0.871537 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998628D+00
MO Center= 2.0D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.131308 4 C px 102 1.068591 4 C px
137 1.059405 6 H s 46 -0.952606 2 C pz
139 0.867769 6 H px 138 0.751548 6 H s
9 0.714612 1 C pz 156 -0.716180 8 H s
127 -0.695749 5 H s 178 -0.671902 10 H s
Vector 172 Occ=0.000000D+00 E= 5.035160D+00
MO Center= -1.4D+00, -6.2D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.371404 4 C s 166 -1.285153 9 H s
22 1.120506 1 C dyz 126 1.072835 5 H s
8 -1.062828 1 C py 9 -1.049693 1 C pz
64 1.009558 3 Cl s 55 -0.786052 2 C dxz
176 -0.776347 10 H s 19 0.675499 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050763D+00
MO Center= -1.3D+00, -3.1D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.650866 2 C s 109 -2.126796 4 C s
146 -1.174746 7 H s 8 1.165587 1 C py
54 1.015917 2 C dxy 9 -0.976689 1 C pz
14 -0.874406 1 C s 39 -0.841983 2 C s
156 0.797501 8 H s 150 0.767519 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711386D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.033908 2 C s 101 5.377841 4 C s
43 -4.214023 2 C s 35 3.898817 2 C s
105 3.459219 4 C s 113 -2.350453 4 C dxx
116 -2.362081 4 C dyy 118 -2.345357 4 C dzz
50 -2.264646 2 C dyy 47 -2.238328 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794720D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.108837 1 C s 6 5.898860 1 C s
39 3.548963 2 C s 105 -3.162221 4 C s
18 -2.823278 1 C dxx 21 -2.818646 1 C dyy
23 -2.826472 1 C dzz 27 -2.276371 1 C dyy
24 -2.220059 1 C dxx 35 2.201629 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840056D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.585000 2 C s 105 -5.057495 4 C s
10 -4.731341 1 C s 101 -3.816075 4 C s
35 3.565361 2 C s 6 -2.878534 1 C s
52 -2.018136 2 C dzz 50 -1.987158 2 C dyy
58 -1.985646 2 C dzz 47 -1.958809 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441541D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022696 3 Cl s 63 4.805929 3 Cl s
61 -3.153941 3 Cl s 84 -2.579887 3 Cl dxx
87 -2.582734 3 Cl dyy 89 -2.582243 3 Cl dzz
90 -2.008455 3 Cl dxx 93 -1.994351 3 Cl dyy
95 -1.995215 3 Cl dzz 80 -1.476698 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613710D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.587062 3 Cl pz 67 2.564946 3 Cl pz
69 -2.294221 3 Cl py 66 -2.274370 3 Cl py
43 1.839132 2 C s 73 -1.844033 3 Cl pz
72 1.632324 3 Cl py 109 -1.177228 4 C s
76 1.010493 3 Cl pz 39 -0.893031 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615932D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.252048 3 Cl px 65 3.224677 3 Cl px
71 -2.318791 3 Cl px 74 1.270709 3 Cl px
69 -0.885406 3 Cl py 66 -0.878003 3 Cl py
70 -0.780008 3 Cl pz 67 -0.773531 3 Cl pz
72 0.632494 3 Cl py 77 -0.593774 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723094D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.505733 3 Cl py 69 2.502130 3 Cl py
67 2.225203 3 Cl pz 70 2.221729 3 Cl pz
39 1.993530 2 C s 72 -1.944147 3 Cl py
73 -1.729656 3 Cl pz 43 -1.402637 2 C s
75 1.405493 3 Cl py 76 1.259229 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463025D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.864874 4 C s 39 5.636628 2 C s
101 5.597005 4 C s 97 -3.946124 4 C s
43 -3.627905 2 C s 116 -2.398424 4 C dyy
118 -2.387938 4 C dzz 113 -2.363706 4 C dxx
14 2.322779 1 C s 96 2.241691 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496624D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316825 1 C s 6 5.389862 1 C s
2 -4.064955 1 C s 39 4.014001 2 C s
105 -3.328479 4 C s 18 -2.484406 1 C dxx
24 -2.490206 1 C dxx 21 -2.453408 1 C dyy
23 -2.464667 1 C dzz 27 -2.409124 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535739D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.085355 2 C s 10 -5.623724 1 C s
105 -4.767551 4 C s 35 3.914481 2 C s
31 -3.777233 2 C s 43 -3.542139 2 C s
58 -2.912368 2 C dzz 53 -2.775098 2 C dxx
56 -2.784073 2 C dyy 109 2.694710 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764378 3 Cl s
59 -1.555374 3 Cl s 64 1.153369 3 Cl s
63 1.091577 3 Cl s 62 0.778578 3 Cl s
84 -0.619326 3 Cl dxx 87 -0.619879 3 Cl dyy
89 -0.619779 3 Cl dzz 90 -0.455869 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.963 0.994 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.785 0.745 0.984 0.890
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.872 0.846 0.839 0.674 0.607 0.586 0.880 0.636 0.951 0.706
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.675 0.935 0.782 0.723 0.993 0.969 0.984 0.990 0.965 0.950
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.966 0.991 0.974 0.976 0.995 0.993 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.983 0.952 0.940 0.921 0.988 0.809 0.800 0.841 0.819 0.722
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.737 0.986 0.976 0.803 0.801 0.971 0.983 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.995 0.983 0.960 0.948 0.994 0.984 0.975 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.857 0.857
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 0.998 0.997 0.993 0.998 0.900 0.908 0.935 0.932 0.945
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.929 0.963 0.981 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.994 0.992 0.980 0.830 0.824 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.963 0.964 0.962 0.885 0.907 0.937
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.839 0.910 0.978 0.959 0.944 0.934 0.861 0.885 0.982 0.963
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.968 0.994 0.992 0.986 0.734 0.991 0.762 0.958 0.990 0.948
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.924 0.983 0.979 0.971 0.747 0.747 0.968 0.979 0.977 0.721
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.722 0.939 0.953 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.02062521 y = 0.07242424 z = 0.21129911
moments of inertia (a.u.)
------------------
377.048389946072 -38.940838632213 -86.923674679081
-38.940838632213 305.170710540184 -111.127720422478
-86.923674679081 -111.127720422478 466.625508246304
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298280 0.967157 1.939188 -3.204625
1 0 1 0 -0.622264 2.281216 -0.235721 -2.667759
1 0 0 1 -0.547086 -2.529325 -2.744735 4.726973
2 2 0 0 -23.807332 -74.218149 -72.461335 122.872152
2 1 1 0 -0.604104 -7.539556 -9.810838 16.746290
2 1 0 1 -0.429067 -23.682121 -23.459808 46.712862
2 0 2 0 -24.807085 -93.055399 -82.703879 150.952193
2 0 1 1 -0.939623 -28.859070 -26.647565 54.567012
2 0 0 2 -24.576884 -45.093571 -43.007288 63.523975
Line search:
step= 1.00 grad=-5.0D-06 hess= 1.3D-06 energy= -578.048467 mode=accept
new step= 1.00 predicted energy= -578.048467
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55716538 -0.30662595 -0.54836986
2 C 6.0000 -0.04408675 -0.29903224 -0.51084522
3 Cl 17.0000 0.49113963 0.97486775 0.74008416
4 C 6.0000 0.55805319 -1.58030626 -0.13504578
5 H 1.0000 0.03808753 -2.22728066 0.55628936
6 H 1.0000 1.59191175 -1.78739153 -0.36101148
7 H 1.0000 -1.94434703 0.68326944 -0.78053921
8 H 1.0000 -1.95575622 -0.61964852 0.41613748
9 H 1.0000 -1.89552040 -1.00765340 -1.31300081
10 H 1.0000 0.37962953 0.09002210 -1.43233424
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.0979438983
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.2046253260 -2.6677592632 4.7269730830
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5261.0
Time prior to 1st pass: 5261.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484669482 -7.34D+02 6.55D-07 2.37D-09 5283.4
6.10D-07 4.46D-09
d= 0,ls=0.0,diis 2 -578.0484669521 -3.87D-09 5.09D-07 2.13D-09 5305.8
4.89D-07 2.88D-09
Total DFT energy = -578.048466952108
One electron energy = -1102.661510896277
Coulomb energy = 415.179456307752
Exchange-Corr. energy = -46.664356261889
Nuclear repulsion energy = 156.097943898306
Numeric. integr. density = 40.999990772067
Total iterative time = 44.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026533D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061564D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566538 2 C s 31 0.453159 2 C s
39 0.072681 2 C s 43 -0.026888 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056960D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566435 4 C s 97 0.453599 4 C s
105 0.048922 4 C s 101 0.031527 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054758D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453583 1 C s
10 0.052680 1 C s 6 0.030904 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794967D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615727 3 Cl s 61 0.498408 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521196D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940300 3 Cl py 67 0.764556 3 Cl pz
65 0.254731 3 Cl px 69 0.254922 3 Cl py
70 0.207277 3 Cl pz 68 0.069064 3 Cl px
72 0.034718 3 Cl py 73 0.028503 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513700D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.738526 3 Cl px 66 -0.740613 3 Cl py
67 0.664305 3 Cl pz 68 0.200113 3 Cl px
69 -0.200676 3 Cl py 70 0.180001 3 Cl pz
71 0.026688 3 Cl px 72 -0.026519 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513317D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.961657 3 Cl px 67 -0.713094 3 Cl pz
66 0.319316 3 Cl py 68 0.260566 3 Cl px
70 -0.193213 3 Cl pz 69 0.086522 3 Cl py
71 0.034657 3 Cl px 73 -0.025727 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.650484D-01
MO Center= 8.1D-02, 6.4D-02, 2.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423300 3 Cl s 35 0.312206 2 C s
62 -0.247376 3 Cl s 101 0.169429 4 C s
6 0.149590 1 C s 64 0.136738 3 Cl s
61 -0.128689 3 Cl s 31 -0.109182 2 C s
105 0.091262 4 C s 80 0.088773 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581692D-01
MO Center= -1.4D-03, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500822 3 Cl s 62 -0.291935 3 Cl s
6 -0.215225 1 C s 101 -0.205490 4 C s
64 0.195413 3 Cl s 35 -0.165499 2 C s
61 -0.152170 3 Cl s 105 -0.100385 4 C s
109 -0.098451 4 C s 43 0.090267 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966229D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340992 4 C s 6 0.334351 1 C s
105 -0.166886 4 C s 10 0.129364 1 C s
2 -0.118574 1 C s 97 0.118687 4 C s
36 -0.098424 2 C px 1 -0.077433 1 C s
96 0.076669 4 C s 146 0.069636 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740880D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336467 2 C s 101 -0.207407 4 C s
6 -0.159028 1 C s 63 -0.156889 3 Cl s
176 0.116663 10 H s 105 -0.112244 4 C s
175 0.111410 10 H s 31 -0.102454 2 C s
64 -0.097120 3 Cl s 103 0.096351 4 C py
Vector 13 Occ=1.000000D+00 E=-5.646799D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194610 2 C s 102 0.184987 4 C px
136 0.156161 6 H s 38 -0.148490 2 C pz
98 0.128442 4 C px 135 0.115484 6 H s
42 -0.108786 2 C pz 9 -0.100094 1 C pz
34 -0.097313 2 C pz 176 0.096189 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233955D-01
MO Center= -6.6D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178757 1 C py 37 0.155176 2 C py
166 -0.153214 9 H s 64 -0.149383 3 Cl s
76 -0.137477 3 Cl pz 75 -0.124406 3 Cl py
4 0.122208 1 C py 74 -0.116859 3 Cl px
165 -0.115052 9 H s 12 0.113379 1 C py
Vector 15 Occ=1.000000D+00 E=-5.110556D-01
MO Center= -2.5D-01, -9.3D-01, -9.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186788 4 C py 126 -0.165073 5 H s
36 0.142671 2 C px 156 0.135882 8 H s
99 0.126521 4 C py 7 -0.123004 1 C px
125 -0.122470 5 H s 75 -0.121861 3 Cl py
9 0.111338 1 C pz 38 0.109544 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.567575D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181980 2 C px 7 0.169447 1 C px
75 0.155700 3 Cl py 40 -0.141878 2 C px
102 0.124558 4 C px 104 -0.123547 4 C pz
9 0.121411 1 C pz 76 0.120917 3 Cl pz
136 0.117836 6 H s 32 -0.116978 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471526D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.169849 1 C py 156 -0.164928 8 H s
43 -0.160179 2 C s 76 0.151227 3 Cl pz
146 0.143181 7 H s 12 0.139777 1 C py
9 -0.136168 1 C pz 37 -0.135694 2 C py
103 0.122274 4 C py 155 -0.122448 8 H s
Vector 18 Occ=1.000000D+00 E=-4.365326D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214842 3 Cl py 166 -0.147682 9 H s
66 -0.137786 3 Cl py 8 0.135700 1 C py
102 -0.134718 4 C px 9 0.132526 1 C pz
38 -0.117466 2 C pz 76 0.115489 3 Cl pz
42 -0.110996 2 C pz 78 0.111078 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654592D-01
MO Center= 3.9D-01, 6.9D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.312989 3 Cl px 76 0.311603 3 Cl pz
75 -0.280252 3 Cl py 77 0.211915 3 Cl px
78 -0.203810 3 Cl py 79 0.203985 3 Cl pz
65 -0.192553 3 Cl px 67 -0.192300 3 Cl pz
66 0.172279 3 Cl py 43 -0.148758 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583429D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.419140 3 Cl px 76 -0.296708 3 Cl pz
77 0.289287 3 Cl px 65 -0.257627 3 Cl px
79 -0.209007 3 Cl pz 71 0.196452 3 Cl px
67 0.181720 3 Cl pz 75 0.139952 3 Cl py
73 -0.138401 3 Cl pz 176 -0.133308 10 H s
Vector 21 Occ=1.000000D+00 E=-2.862942D-01
MO Center= 4.9D-01, -1.1D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.332224 4 C pz 104 0.302565 4 C pz
75 0.274677 3 Cl py 43 0.247375 2 C s
107 0.206183 4 C py 80 -0.198618 3 Cl s
100 0.197737 4 C pz 78 0.194449 3 Cl py
103 0.187073 4 C py 66 -0.162876 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.172456D-03
MO Center= -5.5D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.027368 1 C s 109 3.023252 4 C s
43 -1.859492 2 C s 178 -1.608961 10 H s
168 -1.544358 9 H s 128 -1.181212 5 H s
138 -1.109706 6 H s 44 0.993823 2 C px
148 -0.861506 7 H s 46 -0.835374 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.335369D-02
MO Center= -4.7D-01, -1.1D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.194507 2 C s 14 -4.331194 1 C s
178 -3.246794 10 H s 128 2.177899 5 H s
158 1.477483 8 H s 109 -1.360549 4 C s
138 -1.096672 6 H s 110 0.829359 4 C px
80 -0.753574 3 Cl s 45 0.736627 2 C py
Vector 24 Occ=0.000000D+00 E= 1.560853D-02
MO Center= 1.6D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.201416 1 C s 109 -2.979999 4 C s
138 2.971212 6 H s 148 -1.924222 7 H s
128 1.491871 5 H s 110 -1.018476 4 C px
178 -0.907798 10 H s 168 -0.826897 9 H s
43 -0.764611 2 C s 158 -0.753020 8 H s
Vector 25 Occ=0.000000D+00 E= 3.112386D-02
MO Center= -2.1D+00, -8.4D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.616965 9 H s 148 -2.384748 7 H s
158 -2.312189 8 H s 43 1.934744 2 C s
14 -1.295104 1 C s 16 1.212361 1 C py
17 1.175199 1 C pz 80 -0.739540 3 Cl s
15 -0.486480 1 C px 44 -0.462315 2 C px
Vector 26 Occ=0.000000D+00 E= 3.896338D-02
MO Center= -5.0D-02, -8.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.516819 2 C s 14 -4.631396 1 C s
138 4.650767 6 H s 128 -3.923314 5 H s
178 -3.815329 10 H s 109 -3.350030 4 C s
110 -2.160286 4 C px 148 2.101016 7 H s
80 -1.606749 3 Cl s 112 1.597149 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.801647D-02
MO Center= -4.0D-01, 8.1D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.672226 2 C s 128 3.936789 5 H s
80 -3.905236 3 Cl s 138 -3.550625 6 H s
158 -3.326187 8 H s 46 3.003683 2 C pz
109 -2.713647 4 C s 148 2.713797 7 H s
110 2.631229 4 C px 14 1.888554 1 C s
Vector 28 Occ=0.000000D+00 E= 4.903168D-02
MO Center= -3.0D-01, 3.1D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.089187 2 C s 109 -7.104458 4 C s
148 3.445059 7 H s 158 -3.392300 8 H s
14 -2.981068 1 C s 80 2.867982 3 Cl s
45 -2.375486 2 C py 128 2.309597 5 H s
110 1.880812 4 C px 44 -1.369629 2 C px
Vector 29 Occ=0.000000D+00 E= 7.378120D-02
MO Center= 3.0D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.856189 2 C s 109 -10.155453 4 C s
14 -8.305336 1 C s 168 -3.907254 9 H s
178 3.880170 10 H s 46 3.419716 2 C pz
15 -3.195034 1 C px 45 -3.051022 2 C py
111 -2.726790 4 C py 44 -2.412615 2 C px
Vector 30 Occ=0.000000D+00 E= 8.728661D-02
MO Center= -5.6D-01, -3.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.257066 4 C s 45 4.658030 2 C py
43 -3.940596 2 C s 80 -2.660484 3 Cl s
111 2.667083 4 C py 158 -2.660817 8 H s
16 -2.311680 1 C py 128 1.405425 5 H s
14 1.245023 1 C s 15 -1.173407 1 C px
Vector 31 Occ=0.000000D+00 E= 8.986271D-02
MO Center= -5.8D-01, -5.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.622709 2 C s 14 -11.776547 1 C s
109 -6.608156 4 C s 44 -4.999003 2 C px
15 -4.595289 1 C px 178 2.392906 10 H s
80 -2.028289 3 Cl s 110 2.012180 4 C px
148 -1.956514 7 H s 45 -1.813058 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055173D-01
MO Center= -2.0D-01, 1.7D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.085522 2 C s 109 -11.467906 4 C s
14 -5.636893 1 C s 45 -4.846980 2 C py
111 -3.793062 4 C py 168 3.177772 9 H s
17 2.623831 1 C pz 15 -2.512100 1 C px
138 -2.474641 6 H s 158 -2.416333 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105965D-01
MO Center= 2.2D-01, -3.4D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.625274 2 C s 14 -4.033470 1 C s
128 -3.480919 5 H s 111 -2.551300 4 C py
158 2.556831 8 H s 44 -2.414747 2 C px
80 -2.136615 3 Cl s 45 1.542796 2 C py
46 1.303069 2 C pz 110 1.265645 4 C px
Vector 34 Occ=0.000000D+00 E= 1.255143D-01
MO Center= -3.8D-01, -1.1D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.353196 4 C s 14 -12.778732 1 C s
43 -11.478366 2 C s 44 -8.695516 2 C px
46 -7.479976 2 C pz 45 6.958220 2 C py
111 5.219747 4 C py 80 5.172224 3 Cl s
15 -4.900456 1 C px 158 -4.861856 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289599D-01
MO Center= 7.2D-01, -3.8D-01, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.806154 1 C s 44 9.273583 2 C px
109 -7.184953 4 C s 111 -3.975688 4 C py
112 3.386751 4 C pz 128 -3.295460 5 H s
15 3.218844 1 C px 178 -2.543250 10 H s
81 -1.991576 3 Cl px 43 1.793687 2 C s
Vector 36 Occ=0.000000D+00 E= 1.296238D-01
MO Center= -3.8D-01, -1.6D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.870551 1 C s 43 -11.804825 2 C s
44 5.165506 2 C px 80 4.308587 3 Cl s
15 3.575916 1 C px 46 -3.276388 2 C pz
111 -3.006134 4 C py 128 -2.899598 5 H s
45 -2.091468 2 C py 82 -1.690194 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323106D-01
MO Center= 1.0D-01, -1.7D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.996099 2 C s 80 -10.541275 3 Cl s
14 -6.627885 1 C s 46 5.754338 2 C pz
109 -4.723104 4 C s 45 4.275517 2 C py
15 -3.510289 1 C px 83 3.265723 3 Cl pz
17 -2.638907 1 C pz 111 -2.032875 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368148D-01
MO Center= -3.9D-01, -6.9D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.676096 2 C px 109 -3.875689 4 C s
168 3.846605 9 H s 111 -3.475956 4 C py
128 -3.489165 5 H s 15 3.228339 1 C px
43 -2.757755 2 C s 105 2.086511 4 C s
110 -1.719967 4 C px 82 -1.655445 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.488647D-01
MO Center= -3.3D-01, -6.3D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.384077 2 C s 14 -9.967800 1 C s
110 5.408514 4 C px 138 -5.082908 6 H s
178 -4.313583 10 H s 148 4.106178 7 H s
109 -3.337824 4 C s 158 3.058758 8 H s
128 2.635086 5 H s 16 -2.375609 1 C py
Vector 40 Occ=0.000000D+00 E= 1.515844D-01
MO Center= -2.0D-01, -5.3D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.254699 1 C s 109 -6.516237 4 C s
46 5.010328 2 C pz 138 -4.947515 6 H s
148 4.881513 7 H s 178 4.731907 10 H s
110 4.673709 4 C px 16 -4.437380 1 C py
111 -4.117360 4 C py 15 3.321813 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619689D-01
MO Center= 5.7D-01, -9.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.459687 4 C s 14 -13.986180 1 C s
44 -7.801282 2 C px 46 5.160330 2 C pz
178 5.025540 10 H s 138 -4.610532 6 H s
15 -3.827641 1 C px 112 -3.182696 4 C pz
111 3.153797 4 C py 105 -3.061350 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692292D-01
MO Center= -5.5D-01, -1.0D+00, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.946132 2 C s 14 -24.603013 1 C s
138 8.048204 6 H s 128 -7.655618 5 H s
109 -6.831193 4 C s 110 -6.745201 4 C px
15 -5.142250 1 C px 112 4.933875 4 C pz
178 -4.706883 10 H s 111 -2.729292 4 C py
Vector 43 Occ=0.000000D+00 E= 1.836730D-01
MO Center= -1.1D+00, -7.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.847405 2 C s 109 -25.676882 4 C s
14 -7.779562 1 C s 110 6.898547 4 C px
45 -6.682447 2 C py 148 6.416544 7 H s
46 5.969426 2 C pz 16 -4.959715 1 C py
168 -4.819101 9 H s 111 -4.585866 4 C py
Vector 44 Occ=0.000000D+00 E= 1.844743D-01
MO Center= -7.8D-01, -7.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.763098 2 C s 109 -17.198416 4 C s
14 -16.684427 1 C s 80 -10.373038 3 Cl s
44 -6.897088 2 C px 158 -6.167145 8 H s
168 5.575504 9 H s 110 5.511055 4 C px
46 5.074485 2 C pz 17 4.803374 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.160990D-01
MO Center= -8.5D-01, -3.7D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.481214 4 C s 43 -7.891477 2 C s
45 5.833793 2 C py 178 -4.160086 10 H s
46 -3.694272 2 C pz 14 3.535159 1 C s
111 3.100540 4 C py 147 -2.581410 7 H s
158 -2.205273 8 H s 177 -2.102425 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305310D-01
MO Center= -7.8D-01, -8.8D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.627291 2 C s 14 -15.358588 1 C s
44 -7.890281 2 C px 15 -3.922890 1 C px
80 -3.642493 3 Cl s 110 3.270599 4 C px
127 3.146930 5 H s 109 -2.942743 4 C s
128 2.555136 5 H s 112 -2.329311 4 C pz
Vector 47 Occ=0.000000D+00 E= 2.383269D-01
MO Center= -6.4D-01, -1.5D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.805426 4 C s 43 -17.398106 2 C s
80 -11.924399 3 Cl s 45 9.058402 2 C py
14 6.948992 1 C s 110 -5.395297 4 C px
111 4.403751 4 C py 16 3.052249 1 C py
64 2.957928 3 Cl s 147 -2.897408 7 H s
Vector 48 Occ=0.000000D+00 E= 2.497576D-01
MO Center= 1.7D-01, -3.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.106318 2 C s 80 -19.184318 3 Cl s
14 -9.252942 1 C s 46 7.927323 2 C pz
82 4.269190 3 Cl py 137 -3.702639 6 H s
110 3.589583 4 C px 138 -3.561884 6 H s
83 3.345804 3 Cl pz 10 -2.996032 1 C s
Vector 49 Occ=0.000000D+00 E= 2.839146D-01
MO Center= 2.5D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.694436 2 C s 109 -9.545562 4 C s
14 -8.365064 1 C s 44 5.062156 2 C px
110 -4.912658 4 C px 177 -4.091386 10 H s
112 3.993127 4 C pz 138 3.685226 6 H s
128 -3.655915 5 H s 111 -3.568344 4 C py
Vector 50 Occ=0.000000D+00 E= 2.988960D-01
MO Center= -8.3D-01, -2.6D-01, -4.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.966043 1 C s 43 -19.755531 2 C s
10 9.519779 1 C s 109 8.772813 4 C s
39 -8.270136 2 C s 178 4.402368 10 H s
147 -4.056022 7 H s 148 -3.899566 7 H s
157 -3.652971 8 H s 105 3.158764 4 C s
Vector 51 Occ=0.000000D+00 E= 3.042578D-01
MO Center= -3.4D-03, -7.2D-01, -2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.722569 1 C s 43 -7.898746 2 C s
109 -6.858494 4 C s 110 6.621724 4 C px
46 5.050415 2 C pz 15 4.779227 1 C px
138 -4.802099 6 H s 45 -3.869930 2 C py
39 -3.703699 2 C s 178 3.663628 10 H s
Vector 52 Occ=0.000000D+00 E= 3.375191D-01
MO Center= -7.0D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.174165 2 C s 109 -24.686681 4 C s
80 -18.491318 3 Cl s 46 7.922387 2 C pz
157 -5.769890 8 H s 177 -5.452963 10 H s
14 5.211275 1 C s 111 -5.175331 4 C py
110 4.655674 4 C px 167 -3.950090 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155504D-01
MO Center= -5.8D-01, -4.6D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.153985 4 C s 10 -5.729758 1 C s
14 -3.507850 1 C s 167 2.493794 9 H s
101 -2.460734 4 C s 44 -2.185059 2 C px
6 2.045672 1 C s 16 1.686211 1 C py
168 1.675039 9 H s 39 -1.598506 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216673D-01
MO Center= 1.6D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.126308 2 C s 109 -6.547279 4 C s
14 -6.158820 1 C s 105 -5.440114 4 C s
10 -4.738511 1 C s 80 -4.685579 3 Cl s
39 -2.614623 2 C s 46 2.608235 2 C pz
45 -2.423035 2 C py 82 2.077639 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.409227D-01
MO Center= -4.8D-01, 2.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.832652 2 C s 109 -6.313462 4 C s
46 5.056788 2 C pz 105 -3.973218 4 C s
10 -3.874083 1 C s 178 3.642067 10 H s
110 3.458091 4 C px 39 3.352073 2 C s
44 -3.342203 2 C px 64 -2.890421 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.474948D-01
MO Center= -3.2D-01, -8.1D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.306336 1 C s 43 4.721707 2 C s
128 4.225827 5 H s 80 -3.881781 3 Cl s
110 3.899938 4 C px 138 -3.595134 6 H s
147 -3.003255 7 H s 112 -2.744514 4 C pz
137 -2.309150 6 H s 14 2.288499 1 C s
Vector 57 Occ=0.000000D+00 E= 4.543092D-01
MO Center= 3.3D-01, -2.6D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.210038 4 C s 43 -9.236963 2 C s
105 -4.490367 4 C s 39 3.952116 2 C s
64 -3.103074 3 Cl s 45 2.955759 2 C py
14 2.383852 1 C s 111 2.078301 4 C py
148 -2.050887 7 H s 10 1.944385 1 C s
Vector 58 Occ=0.000000D+00 E= 4.779232D-01
MO Center= -1.3D-01, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.237497 4 C s 39 -6.022999 2 C s
10 5.746286 1 C s 43 -3.896560 2 C s
64 2.848647 3 Cl s 14 -2.748763 1 C s
109 -2.418607 4 C s 17 -2.094272 1 C pz
46 2.055025 2 C pz 101 -1.935379 4 C s
Vector 59 Occ=0.000000D+00 E= 4.921657D-01
MO Center= 7.4D-02, 1.2D-01, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.887047 4 C s 10 6.244930 1 C s
43 -4.045468 2 C s 80 3.079584 3 Cl s
14 -2.903878 1 C s 39 -2.606786 2 C s
6 -1.791197 1 C s 137 -1.788171 6 H s
44 -1.763032 2 C px 16 -1.671125 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960560D-01
MO Center= 2.3D-01, 8.1D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.499158 2 C s 10 4.455927 1 C s
14 -4.242083 1 C s 44 -2.728196 2 C px
43 1.995006 2 C s 15 -1.837743 1 C px
77 1.776678 3 Cl px 138 1.378905 6 H s
6 -1.311514 1 C s 35 1.279789 2 C s
Vector 61 Occ=0.000000D+00 E= 5.070025D-01
MO Center= -2.3D-01, 1.3D-01, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.957886 2 C s 14 -10.168199 1 C s
39 -8.200756 2 C s 10 7.923906 1 C s
109 -7.456758 4 C s 46 7.215620 2 C pz
80 -5.139851 3 Cl s 44 -4.181808 2 C px
178 4.039444 10 H s 45 -2.619245 2 C py
Vector 62 Occ=0.000000D+00 E= 5.197933D-01
MO Center= 3.0D-02, -2.9D-01, -4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.988651 2 C s 14 -12.718990 1 C s
80 -6.404243 3 Cl s 105 -4.422799 4 C s
44 -3.070162 2 C px 15 -2.619385 1 C px
177 -2.047604 10 H s 10 1.993130 1 C s
40 1.889447 2 C px 64 1.792039 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.279798D-01
MO Center= 2.6D-01, -4.8D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.488163 2 C s 43 -9.112888 2 C s
109 6.284009 4 C s 14 -3.895263 1 C s
105 -3.501384 4 C s 45 2.841090 2 C py
46 -2.768073 2 C pz 111 2.714123 4 C py
35 -2.509024 2 C s 44 -2.450427 2 C px
Vector 64 Occ=0.000000D+00 E= 5.463467D-01
MO Center= 2.6D-02, -8.8D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.008639 4 C s 109 -3.931529 4 C s
43 2.986987 2 C s 138 2.810448 6 H s
46 -1.921184 2 C pz 101 -1.874842 4 C s
110 -1.831896 4 C px 168 1.825459 9 H s
112 1.684212 4 C pz 14 -1.668022 1 C s
Vector 65 Occ=0.000000D+00 E= 5.542745D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.451064 2 C s 10 -7.381016 1 C s
14 3.644461 1 C s 177 -3.277038 10 H s
35 -3.117890 2 C s 6 2.111336 1 C s
158 -2.059149 8 H s 80 -2.035153 3 Cl s
53 -1.883904 2 C dxx 56 -1.872428 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.682166D-01
MO Center= -3.0D-01, -6.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.495985 4 C s 80 6.246392 3 Cl s
14 -5.709142 1 C s 10 -5.342202 1 C s
127 3.021627 5 H s 64 -2.985716 3 Cl s
167 2.403236 9 H s 46 -2.248114 2 C pz
137 2.145768 6 H s 15 -1.936336 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762033D-01
MO Center= -7.2D-01, -8.3D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.877590 2 C s 39 -7.161873 2 C s
14 -6.004355 1 C s 80 -3.693156 3 Cl s
105 3.535739 4 C s 109 -3.235941 4 C s
167 2.681964 9 H s 10 -2.409180 1 C s
110 2.419803 4 C px 46 1.996232 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.844755D-01
MO Center= -1.9D-01, -7.7D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.809779 1 C s 43 3.754103 2 C s
105 -3.624832 4 C s 137 2.274584 6 H s
128 -2.256650 5 H s 147 -2.156697 7 H s
6 -2.009328 1 C s 14 -2.014451 1 C s
168 2.007446 9 H s 112 1.819346 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.954104D-01
MO Center= -8.2D-01, -1.5D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.293827 2 C s 14 -6.324395 1 C s
105 -3.944122 4 C s 10 -3.228197 1 C s
147 3.148388 7 H s 12 -2.609275 1 C py
148 -2.584812 7 H s 44 -2.286565 2 C px
15 -2.186187 1 C px 40 1.977019 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115227D-01
MO Center= -6.6D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.227865 2 C s 80 -6.146788 3 Cl s
14 5.970052 1 C s 44 3.843385 2 C px
157 -2.581396 8 H s 11 -2.534296 1 C px
15 2.526067 1 C px 13 2.498645 1 C pz
158 2.498921 8 H s 109 2.445622 4 C s
Vector 71 Occ=0.000000D+00 E= 6.167535D-01
MO Center= -8.1D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350467 2 C s 105 -4.731573 4 C s
43 3.222373 2 C s 109 -3.229679 4 C s
157 -2.369037 8 H s 11 -2.338161 1 C px
12 -1.761721 1 C py 127 1.623130 5 H s
41 -1.571749 2 C py 110 1.578971 4 C px
Vector 72 Occ=0.000000D+00 E= 6.189955D-01
MO Center= -2.9D-01, -3.8D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.387163 2 C s 109 -9.148304 4 C s
64 -3.697289 3 Cl s 10 -3.486709 1 C s
39 3.486211 2 C s 110 2.629109 4 C px
14 -2.603907 1 C s 167 -2.495566 9 H s
46 2.225799 2 C pz 137 -1.928216 6 H s
Vector 73 Occ=0.000000D+00 E= 6.359590D-01
MO Center= 6.3D-02, -5.0D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.180380 2 C s 14 -15.879587 1 C s
39 12.384248 2 C s 109 -10.220090 4 C s
10 -6.815588 1 C s 177 -6.032075 10 H s
64 -5.355911 3 Cl s 105 -4.107379 4 C s
15 -2.817119 1 C px 178 -2.678822 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620054D-01
MO Center= 2.7D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.939149 2 C s 109 -10.114903 4 C s
10 6.316993 1 C s 110 5.140495 4 C px
46 4.784680 2 C pz 137 -4.031427 6 H s
64 -3.700641 3 Cl s 80 -3.682663 3 Cl s
44 -3.541965 2 C px 106 3.511672 4 C px
Vector 75 Occ=0.000000D+00 E= 6.703430D-01
MO Center= -4.6D-01, -4.6D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.973090 4 C s 14 -8.439027 1 C s
43 -8.005633 2 C s 10 -7.625481 1 C s
64 7.085004 3 Cl s 157 3.993931 8 H s
167 3.260754 9 H s 45 3.122989 2 C py
177 2.789991 10 H s 63 -2.508313 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.965329D-01
MO Center= 3.4D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.403005 4 C s 39 9.495572 2 C s
80 -9.446357 3 Cl s 109 8.725213 4 C s
10 5.009499 1 C s 45 4.748494 2 C py
107 -4.615898 4 C py 41 -4.431518 2 C py
43 4.037407 2 C s 40 2.981333 2 C px
Vector 77 Occ=0.000000D+00 E= 7.331444D-01
MO Center= -2.4D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.933826 2 C s 109 -12.732081 4 C s
39 -10.848560 2 C s 80 -10.060934 3 Cl s
105 5.351333 4 C s 46 4.486170 2 C pz
64 4.269468 3 Cl s 14 3.852597 1 C s
35 3.838230 2 C s 111 -3.193793 4 C py
Vector 78 Occ=0.000000D+00 E= 7.416167D-01
MO Center= -5.4D-01, -5.7D-01, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.083728 2 C s 39 -14.920901 2 C s
14 -11.468789 1 C s 10 11.049847 1 C s
109 -7.004063 4 C s 40 4.620027 2 C px
35 3.890278 2 C s 11 3.396929 1 C px
44 -2.700228 2 C px 105 2.594200 4 C s
Vector 79 Occ=0.000000D+00 E= 7.945755D-01
MO Center= -1.5D-01, -4.4D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.743634 2 C s 39 10.847386 2 C s
14 8.705066 1 C s 10 -5.158888 1 C s
105 -3.842756 4 C s 35 -3.035014 2 C s
80 2.629101 3 Cl s 109 2.080881 4 C s
11 -2.042367 1 C px 15 1.887688 1 C px
Vector 80 Occ=0.000000D+00 E= 8.111254D-01
MO Center= -3.5D-01, -6.5D-01, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.450394 1 C s 39 3.253254 2 C s
106 -2.366585 4 C px 109 2.321474 4 C s
105 -2.208447 4 C s 12 2.054450 1 C py
43 -2.026644 2 C s 136 1.864036 6 H s
147 -1.652154 7 H s 40 1.572719 2 C px
Vector 81 Occ=0.000000D+00 E= 8.512383D-01
MO Center= -4.1D-01, -3.5D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.497782 1 C s 14 -4.603921 1 C s
39 -4.289259 2 C s 105 -2.907847 4 C s
43 2.476784 2 C s 64 2.044124 3 Cl s
6 -1.748733 1 C s 109 1.663534 4 C s
11 1.481258 1 C px 110 -1.407570 4 C px
Vector 82 Occ=0.000000D+00 E= 8.710539D-01
MO Center= 1.6D-01, 2.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.847299 2 C s 64 7.618907 3 Cl s
39 -5.854979 2 C s 80 -4.883094 3 Cl s
63 -2.845120 3 Cl s 105 -2.531343 4 C s
10 1.956271 1 C s 90 -1.786545 3 Cl dxx
93 -1.510082 3 Cl dyy 35 1.494500 2 C s
Vector 83 Occ=0.000000D+00 E= 9.115251D-01
MO Center= -4.3D-01, -6.8D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.486199 2 C s 80 -1.878101 3 Cl s
109 -1.682533 4 C s 40 -1.513150 2 C px
106 1.486904 4 C px 136 -1.441435 6 H s
44 1.366382 2 C px 41 1.236165 2 C py
42 -1.106774 2 C pz 128 -1.015554 5 H s
Vector 84 Occ=0.000000D+00 E= 9.604808D-01
MO Center= -1.9D-01, -1.2D+00, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.592403 4 C px 39 2.226276 2 C s
40 -1.673224 2 C px 42 1.308100 2 C pz
136 -1.285488 6 H s 14 1.169926 1 C s
108 -1.080746 4 C pz 10 -1.030700 1 C s
110 -1.021826 4 C px 44 0.982603 2 C px
Vector 85 Occ=0.000000D+00 E= 9.728624D-01
MO Center= 2.0D-01, -1.0D+00, 7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.882892 2 C s 109 -6.255360 4 C s
10 -5.020760 1 C s 105 3.972582 4 C s
64 3.583226 3 Cl s 39 -3.165868 2 C s
42 -2.590862 2 C pz 80 -2.362175 3 Cl s
40 -1.722739 2 C px 6 1.598865 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011174D+00
MO Center= -5.0D-01, -4.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.485702 2 C s 42 4.372796 2 C pz
40 -3.160515 2 C px 41 -3.128952 2 C py
105 -3.143913 4 C s 176 2.540254 10 H s
106 2.201252 4 C px 43 -2.154619 2 C s
177 2.063623 10 H s 13 -1.757934 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042135D+00
MO Center= -4.1D-01, -7.5D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.772717 2 C s 43 -3.785637 2 C s
10 -3.042222 1 C s 105 -3.043910 4 C s
14 2.568433 1 C s 46 -2.305998 2 C pz
64 2.244239 3 Cl s 109 1.820476 4 C s
41 -1.809027 2 C py 110 -1.646807 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059452D+00
MO Center= 4.7D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.101943 3 Cl s 39 -5.046028 2 C s
14 -2.596739 1 C s 63 -2.033870 3 Cl s
35 1.960598 2 C s 41 -1.574291 2 C py
58 1.422749 2 C dzz 177 1.395264 10 H s
10 -1.369104 1 C s 78 -1.324280 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088751D+00
MO Center= -7.1D-01, -4.8D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845921 2 C s 105 -5.322866 4 C s
39 4.762004 2 C s 109 -2.164322 4 C s
12 -2.094118 1 C py 64 -1.794944 3 Cl s
80 -1.701909 3 Cl s 101 1.694442 4 C s
107 -1.597008 4 C py 146 1.372425 7 H s
Vector 90 Occ=0.000000D+00 E= 1.108983D+00
MO Center= -2.6D-01, -1.0D+00, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.742495 1 C s 43 -2.546759 2 C s
105 2.286811 4 C s 41 2.176667 2 C py
64 2.158335 3 Cl s 109 -2.044402 4 C s
39 -1.955543 2 C s 40 -1.737426 2 C px
12 -1.660027 1 C py 146 1.345315 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158569D+00
MO Center= -9.3D-01, -4.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.054596 2 C pz 13 3.997109 1 C pz
10 3.571718 1 C s 39 -2.542301 2 C s
43 -2.034300 2 C s 64 1.758653 3 Cl s
166 1.741825 9 H s 6 -1.645916 1 C s
41 -1.624682 2 C py 35 1.557336 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186534D+00
MO Center= -9.5D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.743066 2 C s 39 7.117491 2 C s
14 -4.809362 1 C s 10 -4.324004 1 C s
64 -3.801617 3 Cl s 105 -3.251341 4 C s
109 -2.473854 4 C s 44 -2.437442 2 C px
27 2.088487 1 C dyy 41 -2.067057 2 C py
Vector 93 Occ=0.000000D+00 E= 1.197914D+00
MO Center= -5.2D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.086037 2 C s 109 -4.427413 4 C s
41 4.040141 2 C py 10 -3.258564 1 C s
64 -3.013305 3 Cl s 46 2.849600 2 C pz
105 -2.728317 4 C s 101 2.685270 4 C s
119 2.436247 4 C dxx 45 -2.387614 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214653D+00
MO Center= -2.7D-01, -7.6D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.419770 2 C s 43 -4.183577 2 C s
14 3.375390 1 C s 42 2.454207 2 C pz
109 2.121664 4 C s 10 -2.049771 1 C s
41 -1.997414 2 C py 64 -1.886237 3 Cl s
35 -1.774860 2 C s 12 1.423500 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237193D+00
MO Center= -4.7D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.702345 4 C s 43 -4.165694 2 C s
101 -3.832332 4 C s 10 -2.779004 1 C s
119 -2.755360 4 C dxx 46 -2.669660 2 C pz
124 -2.626268 4 C dzz 109 1.783755 4 C s
122 -1.679431 4 C dyy 6 1.660234 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268929D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.694720 2 C s 105 -10.467374 4 C s
39 9.488896 2 C s 14 -4.877826 1 C s
107 -4.099771 4 C py 10 -3.651408 1 C s
80 -2.712131 3 Cl s 101 2.721770 4 C s
124 2.343520 4 C dzz 106 2.320452 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282770D+00
MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.714698 1 C s 105 -4.114959 4 C s
11 3.543419 1 C px 6 -3.302815 1 C s
29 -3.030948 1 C dzz 109 2.666775 4 C s
40 2.521776 2 C px 27 -2.352933 1 C dyy
157 -1.876231 8 H s 35 -1.585546 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316470D+00
MO Center= -9.6D-03, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.280841 2 C px 43 -4.185584 2 C s
10 3.542934 1 C s 109 3.043240 4 C s
11 2.403879 1 C px 105 -2.001986 4 C s
107 -1.989786 4 C py 24 1.885101 1 C dxx
127 -1.759951 5 H s 110 -1.663211 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338155D+00
MO Center= -8.9D-01, -5.1D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.605164 4 C s 41 3.461680 2 C py
10 -3.123868 1 C s 64 -2.729360 3 Cl s
107 2.695007 4 C py 14 2.472051 1 C s
80 2.437257 3 Cl s 109 -2.396832 4 C s
44 2.163805 2 C px 40 -2.128673 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341262D+00
MO Center= -5.8D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.993017 2 C s 39 7.385555 2 C s
109 5.899989 4 C s 105 -3.758676 4 C s
14 3.166022 1 C s 35 -2.901264 2 C s
58 -2.860379 2 C dzz 10 2.368256 1 C s
11 1.827434 1 C px 41 -1.826191 2 C py
Vector 101 Occ=0.000000D+00 E= 1.385433D+00
MO Center= -8.2D-01, -3.4D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.732747 1 C s 40 -2.610218 2 C px
43 -2.584702 2 C s 39 -2.538747 2 C s
119 2.209187 4 C dxx 136 -2.104087 6 H s
101 1.887672 4 C s 11 1.856367 1 C px
10 -1.556474 1 C s 122 1.539060 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402378D+00
MO Center= -3.4D-01, -5.0D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.340524 1 C s 39 -3.221166 2 C s
6 3.178755 1 C s 43 2.870939 2 C s
24 2.770972 1 C dxx 40 2.482989 2 C px
27 2.140799 1 C dyy 146 -2.061170 7 H s
29 1.734712 1 C dzz 57 1.689297 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431412D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.532646 2 C s 146 -2.801370 7 H s
10 -2.607275 1 C s 39 -2.576688 2 C s
101 2.553285 4 C s 119 2.390180 4 C dxx
41 2.295532 2 C py 14 -2.261647 1 C s
80 -2.194600 3 Cl s 27 2.180306 1 C dyy
Vector 104 Occ=0.000000D+00 E= 1.452722D+00
MO Center= -1.6D-01, -1.1D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.211370 2 C s 39 -5.705448 2 C s
109 -3.351945 4 C s 40 3.243312 2 C px
14 -3.126608 1 C s 6 2.967275 1 C s
29 2.759520 1 C dzz 24 2.668301 1 C dxx
56 2.603524 2 C dyy 35 2.394904 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479312D+00
MO Center= -4.6D-01, -1.5D-01, -9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.427665 2 C s 109 -6.889809 4 C s
39 6.012490 2 C s 177 -3.767426 10 H s
14 -3.594988 1 C s 80 -2.887288 3 Cl s
28 -1.935792 1 C dyz 10 -1.810514 1 C s
40 -1.583754 2 C px 26 1.447818 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484998D+00
MO Center= 4.5D-01, -1.3D+00, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.111519 2 C s 43 -5.499246 2 C s
10 -3.665634 1 C s 109 3.409184 4 C s
137 -2.823768 6 H s 106 2.287110 4 C px
35 -2.179836 2 C s 56 -2.045353 2 C dyy
126 1.950211 5 H s 120 -1.901714 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498864D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.652859 4 C s 109 -5.271935 4 C s
43 3.798062 2 C s 39 -3.316833 2 C s
156 3.232533 8 H s 166 -3.035244 9 H s
28 2.750106 1 C dyz 13 -2.668326 1 C pz
35 2.662987 2 C s 101 -2.596860 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510309D+00
MO Center= -3.7D-01, -7.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.673301 1 C s 43 -7.120432 2 C s
6 -3.958210 1 C s 109 3.945818 4 C s
29 -3.869013 1 C dzz 14 -2.927561 1 C s
166 2.808589 9 H s 24 -2.592150 1 C dxx
27 -2.592555 1 C dyy 80 2.432831 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527964D+00
MO Center= -4.4D-01, -9.9D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.246600 1 C s 43 8.808997 2 C s
39 -7.147319 2 C s 6 -4.598782 1 C s
14 -3.646853 1 C s 29 -3.553544 1 C dzz
35 3.499785 2 C s 105 3.318126 4 C s
58 3.018082 2 C dzz 156 2.952153 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577597D+00
MO Center= -3.2D-01, -6.6D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.814159 4 C s 109 -5.204808 4 C s
43 3.096064 2 C s 14 2.830063 1 C s
26 -2.664696 1 C dxz 39 -2.572895 2 C s
57 2.549579 2 C dyz 124 -2.517734 4 C dzz
166 2.368082 9 H s 122 -2.304916 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596343D+00
MO Center= -6.5D-01, -5.3D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.538730 2 C s 10 -10.077584 1 C s
43 -10.038321 2 C s 109 6.397244 4 C s
35 -4.747885 2 C s 58 -4.235855 2 C dzz
56 -4.095089 2 C dyy 53 -3.842802 2 C dxx
105 -3.096568 4 C s 157 2.629068 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620154D+00
MO Center= -6.5D-01, -3.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.430069 2 C s 105 -5.955903 4 C s
10 4.780714 1 C s 14 -4.116888 1 C s
176 -3.831980 10 H s 55 -3.529908 2 C dxz
26 -3.055951 1 C dxz 177 -2.829535 10 H s
80 -2.278254 3 Cl s 57 -2.214401 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632356D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.644684 2 C s 14 9.551237 1 C s
43 -6.466607 2 C s 105 -5.895907 4 C s
35 -5.300542 2 C s 58 -4.417129 2 C dzz
6 3.641518 1 C s 176 3.520465 10 H s
56 -3.342874 2 C dyy 11 -3.202177 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729508D+00
MO Center= -2.7D-01, -7.5D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.812422 3 Cl s 136 -5.283692 6 H s
109 4.618200 4 C s 119 4.477656 4 C dxx
10 4.259030 1 C s 43 -3.326547 2 C s
6 -3.290846 1 C s 27 -3.251590 1 C dyy
101 3.193929 4 C s 176 3.056194 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760572D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.937314 2 C s 14 4.627545 1 C s
80 -4.535376 3 Cl s 126 -4.353728 5 H s
6 3.615133 1 C s 54 3.495360 2 C dxy
64 3.195213 3 Cl s 101 3.170494 4 C s
123 -3.136700 4 C dyz 53 -2.888406 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829297D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.640200 3 Cl s 39 -5.937389 2 C s
80 -5.479559 3 Cl s 90 -4.433031 3 Cl dxx
93 -4.435117 3 Cl dyy 95 -4.453420 3 Cl dzz
35 3.134546 2 C s 53 2.809097 2 C dxx
58 2.520215 2 C dzz 136 2.485538 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353025D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.111945 4 C s 74 -1.582745 3 Cl px
14 -1.532178 1 C s 43 -1.428091 2 C s
71 1.422568 3 Cl px 75 1.281897 3 Cl py
72 -1.148806 3 Cl py 77 0.935564 3 Cl px
78 -0.817071 3 Cl py 146 -0.703347 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370489D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.579050 2 C s 39 -2.727202 2 C s
76 1.570958 3 Cl pz 73 -1.413071 3 Cl pz
80 -1.289283 3 Cl s 74 -1.243168 3 Cl px
109 -1.203440 4 C s 14 -1.166878 1 C s
71 1.100823 3 Cl px 10 1.090095 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454312D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.545241 2 C s 39 3.045356 2 C s
14 -2.188025 1 C s 105 -1.901293 4 C s
10 -1.866185 1 C s 109 -1.476887 4 C s
85 1.154375 3 Cl dxy 6 0.847625 1 C s
46 0.779991 2 C pz 176 -0.755878 10 H s
Vector 120 Occ=0.000000D+00 E= 2.474806D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.150609 2 C s 105 -1.994990 4 C s
109 -1.819222 4 C s 10 1.645636 1 C s
14 1.260514 1 C s 80 -0.989546 3 Cl s
107 -0.942406 4 C py 46 0.837117 2 C pz
40 0.815075 2 C px 86 -0.814995 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485042D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.024642 3 Cl s 75 1.491850 3 Cl py
109 -1.363163 4 C s 42 1.275473 2 C pz
76 1.252765 3 Cl pz 39 1.159371 2 C s
45 -1.108436 2 C py 72 -1.113162 3 Cl py
73 -0.919996 3 Cl pz 43 -0.820833 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534596D+00
MO Center= 1.2D-01, 5.6D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.653472 2 C s 40 -1.504522 2 C px
10 -1.410080 1 C s 86 1.141834 3 Cl dxz
101 1.097948 4 C s 126 -1.062638 5 H s
156 1.067521 8 H s 136 -1.055215 6 H s
43 0.947869 2 C s 92 -0.923030 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581732D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.049269 2 C s 14 2.934986 1 C s
43 -2.919202 2 C s 109 1.694870 4 C s
46 1.200555 2 C pz 41 -1.193099 2 C py
105 -1.018951 4 C s 80 -0.999354 3 Cl s
177 0.915605 10 H s 126 0.874517 5 H s
Vector 124 Occ=0.000000D+00 E= 2.644412D+00
MO Center= -9.9D-01, -2.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.899657 2 C s 176 2.691968 10 H s
146 -2.641994 7 H s 39 -2.549570 2 C s
109 -2.454516 4 C s 156 2.219592 8 H s
13 -1.853624 1 C pz 42 1.717001 2 C pz
136 -1.420674 6 H s 166 -1.238352 9 H s
Vector 125 Occ=0.000000D+00 E= 2.732367D+00
MO Center= 1.2D-01, 4.3D-02, 5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.877625 3 Cl s 43 3.569607 2 C s
39 2.850893 2 C s 14 -2.141366 1 C s
136 2.101811 6 H s 166 -1.670475 9 H s
42 1.327372 2 C pz 94 -1.322759 3 Cl dyz
90 1.195845 3 Cl dxx 88 1.068128 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.747873D+00
MO Center= -1.3D-01, -3.5D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.016382 3 Cl s 109 4.159945 4 C s
43 -2.822240 2 C s 166 -2.686018 9 H s
136 2.477299 6 H s 39 -2.089180 2 C s
41 -1.652155 2 C py 63 -1.533342 3 Cl s
45 1.442615 2 C py 90 -1.382366 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772334D+00
MO Center= 2.0D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.721387 5 H s 109 2.020786 4 C s
14 1.487127 1 C s 128 -1.450070 5 H s
43 -1.352649 2 C s 108 -1.350554 4 C pz
101 -1.293495 4 C s 125 -1.229305 5 H s
110 -1.066734 4 C px 44 1.038320 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843221D+00
MO Center= -2.4D-01, -6.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.283746 7 H s 10 2.259909 1 C s
14 -2.044861 1 C s 136 2.051967 6 H s
43 1.362352 2 C s 101 -1.331580 4 C s
39 -1.276781 2 C s 12 1.246394 1 C py
156 -0.978047 8 H s 119 -0.912186 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.867602D+00
MO Center= 2.8D-01, -9.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.609623 2 C s 176 2.390236 10 H s
136 2.259103 6 H s 126 -2.051278 5 H s
106 -1.813910 4 C px 146 -1.727216 7 H s
110 1.495657 4 C px 12 1.455755 1 C py
166 1.429478 9 H s 109 -1.275767 4 C s
Vector 130 Occ=0.000000D+00 E= 2.929873D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.531408 10 H s 42 2.105076 2 C pz
156 -1.751571 8 H s 136 -1.715561 6 H s
41 -1.581908 2 C py 35 -1.499944 2 C s
178 -1.453285 10 H s 106 1.430400 4 C px
46 -1.386670 2 C pz 146 1.340354 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972783D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.610078 1 C s 43 -5.357255 2 C s
166 3.026599 9 H s 156 2.682530 8 H s
136 2.225604 6 H s 10 -2.109324 1 C s
101 -2.032940 4 C s 6 -1.829185 1 C s
109 1.714496 4 C s 126 1.665165 5 H s
Vector 132 Occ=0.000000D+00 E= 3.037052D+00
MO Center= -4.3D-01, -7.4D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.608080 8 H s 10 2.446090 1 C s
126 2.090017 5 H s 105 -1.501143 4 C s
166 -1.259030 9 H s 106 1.159212 4 C px
123 0.975286 4 C dyz 36 0.875733 2 C px
43 0.862549 2 C s 164 0.862632 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.139089D+00
MO Center= -4.5D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.487430 7 H s 136 1.896277 6 H s
105 -1.674280 4 C s 43 -1.479884 2 C s
109 1.476432 4 C s 12 -1.282788 1 C py
10 -1.047844 1 C s 120 0.806038 4 C dxy
176 -0.804291 10 H s 126 0.795492 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201680D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.097323 9 H s 43 1.998521 2 C s
176 1.433850 10 H s 28 1.230094 1 C dyz
42 1.227830 2 C pz 13 -1.152306 1 C pz
156 1.074118 8 H s 40 -0.943365 2 C px
80 -0.901471 3 Cl s 26 0.858539 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238753D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.603881 2 C s 109 -1.910757 4 C s
156 1.738434 8 H s 39 -1.701302 2 C s
14 -1.541427 1 C s 146 -1.296167 7 H s
26 1.120319 1 C dxz 176 -0.859164 10 H s
40 0.849337 2 C px 20 -0.818036 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.272687D+00
MO Center= 2.1D-01, -1.4D+00, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.169847 5 H s 105 -1.915156 4 C s
43 1.386188 2 C s 121 1.275601 4 C dxz
123 1.113335 4 C dyz 166 1.059829 9 H s
156 1.034810 8 H s 10 -1.018705 1 C s
115 -0.968796 4 C dxz 146 0.926143 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290579D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.596651 1 C s 39 -1.774854 2 C s
40 1.559879 2 C px 120 -1.506452 4 C dxy
109 1.494009 4 C s 166 -1.297386 9 H s
114 1.008836 4 C dxy 106 -0.905521 4 C px
53 0.848824 2 C dxx 177 -0.841038 10 H s
Vector 138 Occ=0.000000D+00 E= 3.346811D+00
MO Center= 2.4D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.287899 2 C s 109 -1.876261 4 C s
42 -1.644171 2 C pz 35 1.604053 2 C s
39 -1.605843 2 C s 80 -1.499484 3 Cl s
64 1.453972 3 Cl s 41 -1.421975 2 C py
156 1.406346 8 H s 123 1.244273 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399674D+00
MO Center= -1.1D-01, -1.1D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.041867 4 C s 10 -3.089879 1 C s
41 1.463769 2 C py 6 1.326671 1 C s
137 1.280304 6 H s 120 -1.233405 4 C dxy
29 1.188411 1 C dzz 106 -1.154775 4 C px
39 -1.114042 2 C s 109 -1.110696 4 C s
Vector 140 Occ=0.000000D+00 E= 3.419130D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.386708 1 C s 39 -3.121470 2 C s
43 -3.098327 2 C s 11 2.503848 1 C px
126 -2.206965 5 H s 40 2.118294 2 C px
109 2.040829 4 C s 6 -1.745834 1 C s
101 1.650922 4 C s 146 1.582557 7 H s
Vector 141 Occ=0.000000D+00 E= 3.450851D+00
MO Center= 1.4D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.713625 2 C s 6 1.593744 1 C s
156 -1.565193 8 H s 35 -1.546077 2 C s
146 -1.430081 7 H s 109 1.372355 4 C s
53 -1.316652 2 C dxx 57 1.241511 2 C dyz
27 1.207408 1 C dyy 39 1.104302 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508075D+00
MO Center= -6.8D-01, -5.7D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.809304 2 C s 109 -2.154186 4 C s
136 -1.993596 6 H s 42 -1.849550 2 C pz
101 1.854062 4 C s 41 1.796273 2 C py
176 -1.481502 10 H s 119 1.328699 4 C dxx
126 -1.253385 5 H s 40 -1.184622 2 C px
Vector 143 Occ=0.000000D+00 E= 3.523246D+00
MO Center= -3.6D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.352236 2 C s 10 -2.611531 1 C s
40 -2.445308 2 C px 105 -1.870680 4 C s
11 -1.802800 1 C px 101 1.688285 4 C s
43 -1.535995 2 C s 14 1.381264 1 C s
126 -1.323501 5 H s 42 1.292021 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.535458D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.822211 1 C s 41 1.758327 2 C py
43 1.676753 2 C s 25 -1.492647 1 C dxy
39 -1.468901 2 C s 12 -1.397152 1 C py
11 1.272583 1 C px 28 1.273483 1 C dyz
42 1.246340 2 C pz 13 -1.135232 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.557054D+00
MO Center= -6.4D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.680147 4 C s 109 -2.022566 4 C s
156 -1.838808 8 H s 57 -1.779415 2 C dyz
176 -1.787839 10 H s 40 -1.758038 2 C px
10 -1.673118 1 C s 39 -1.512864 2 C s
107 1.514842 4 C py 9 1.461222 1 C pz
Vector 146 Occ=0.000000D+00 E= 3.586648D+00
MO Center= -3.9D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.978376 2 C s 109 2.749555 4 C s
105 -2.369603 4 C s 43 -2.273082 2 C s
42 1.830520 2 C pz 41 -1.708665 2 C py
106 1.524144 4 C px 176 1.520016 10 H s
45 1.255548 2 C py 58 -1.248656 2 C dzz
Vector 147 Occ=0.000000D+00 E= 3.631321D+00
MO Center= -5.2D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.097090 4 C s 39 2.983348 2 C s
54 -2.472864 2 C dxy 43 2.245637 2 C s
55 2.218319 2 C dxz 107 -2.144898 4 C py
25 -1.423894 1 C dxy 103 -1.322101 4 C py
80 -1.274145 3 Cl s 14 -1.206544 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660435D+00
MO Center= -4.1D-01, -3.8D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.592894 2 C s 176 -3.473853 10 H s
6 3.133390 1 C s 156 -2.810981 8 H s
14 -2.461361 1 C s 166 -2.375340 9 H s
35 2.157508 2 C s 29 2.089612 1 C dzz
40 1.975542 2 C px 56 1.832952 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689645D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.059634 8 H s 9 2.919588 1 C pz
166 2.626456 9 H s 13 2.316551 1 C pz
28 -2.255908 1 C dyz 43 2.195589 2 C s
57 2.024553 2 C dyz 176 1.990154 10 H s
146 1.779856 7 H s 27 -1.656026 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.709466D+00
MO Center= -6.4D-01, -4.7D-01, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.775144 2 C s 126 -2.825111 5 H s
146 2.706092 7 H s 8 -2.381878 1 C py
166 -2.278270 9 H s 109 -2.163485 4 C s
101 1.829407 4 C s 25 1.650251 1 C dxy
136 -1.562306 6 H s 12 -1.544887 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726627D+00
MO Center= -4.5D-01, -5.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109498 2 C s 14 -3.116592 1 C s
109 -2.897242 4 C s 136 -2.603355 6 H s
101 2.526230 4 C s 119 2.248218 4 C dxx
176 -2.236917 10 H s 58 1.961750 2 C dzz
146 -1.934081 7 H s 39 -1.727598 2 C s
Vector 152 Occ=0.000000D+00 E= 3.801675D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.694229 7 H s 120 -1.541532 4 C dxy
136 -1.505136 6 H s 54 -1.490083 2 C dxy
102 1.379426 4 C px 126 1.134568 5 H s
123 1.094078 4 C dyz 119 1.069426 4 C dxx
8 -1.000895 1 C py 27 -0.817725 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.838806D+00
MO Center= -6.4D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.366419 6 H s 102 2.238446 4 C px
120 -1.957507 4 C dxy 146 1.723179 7 H s
39 -1.635402 2 C s 123 1.626772 4 C dyz
126 1.552975 5 H s 119 1.414489 4 C dxx
109 -1.295301 4 C s 54 -1.095512 2 C dxy
Vector 154 Occ=0.000000D+00 E= 3.934096D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.948787 2 C s 109 -0.824118 4 C s
25 -0.778748 1 C dxy 176 -0.772095 10 H s
129 0.577956 5 H px 136 0.542214 6 H s
8 0.538170 1 C py 102 -0.536343 4 C px
132 -0.513575 5 H px 106 0.504532 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964225D+00
MO Center= 4.0D-01, -1.5D+00, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.748464 1 C s 43 -2.679855 2 C s
15 0.868229 1 C px 105 0.847638 4 C s
44 0.809469 2 C px 136 -0.650044 6 H s
11 -0.642736 1 C px 140 0.622139 6 H py
57 0.587441 2 C dyz 143 -0.581870 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974911D+00
MO Center= 8.1D-01, -1.8D+00, -2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.085247 2 C s 39 1.660218 2 C s
10 -0.991418 1 C s 80 -0.976398 3 Cl s
141 0.888480 6 H pz 109 -0.867580 4 C s
64 -0.824817 3 Cl s 144 -0.790765 6 H pz
108 0.727752 4 C pz 127 -0.620726 5 H s
Vector 157 Occ=0.000000D+00 E= 3.983559D+00
MO Center= -6.1D-01, -9.3D-01, -5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.765533 1 C s 109 -1.597084 4 C s
43 1.557749 2 C s 46 1.365836 2 C pz
11 -1.315519 1 C px 136 -1.285103 6 H s
80 -1.238642 3 Cl s 39 -1.210623 2 C s
110 1.126807 4 C px 176 1.089998 10 H s
Vector 158 Occ=0.000000D+00 E= 4.039386D+00
MO Center= -1.1D+00, -3.1D-01, -4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.251796 6 H s 39 1.220571 2 C s
42 1.196286 2 C pz 176 1.049831 10 H s
105 -0.903114 4 C s 119 -0.903386 4 C dxx
64 -0.864785 3 Cl s 35 -0.845978 2 C s
177 0.839689 10 H s 40 -0.732131 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058248D+00
MO Center= -1.1D+00, -5.2D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.383537 1 C s 43 -1.953315 2 C s
11 -1.263107 1 C px 44 0.992873 2 C px
39 -0.959309 2 C s 105 0.912715 4 C s
126 -0.893200 5 H s 147 -0.891836 7 H s
6 0.870426 1 C s 64 0.834298 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096688D+00
MO Center= -2.6D-01, -2.6D-01, -9.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.207213 2 C s 43 -1.733045 2 C s
105 -1.702198 4 C s 41 -1.459391 2 C py
14 1.158709 1 C s 40 -1.045483 2 C px
64 0.901567 3 Cl s 35 -0.752126 2 C s
106 0.680770 4 C px 136 0.682032 6 H s
Vector 161 Occ=0.000000D+00 E= 4.104727D+00
MO Center= -3.5D-01, -8.4D-01, -5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.971770 2 C s 105 -1.432789 4 C s
107 -1.178439 4 C py 101 1.031161 4 C s
13 0.902945 1 C pz 119 0.802516 4 C dxx
157 -0.694204 8 H s 14 0.640269 1 C s
136 -0.632683 6 H s 35 -0.623230 2 C s
Vector 162 Occ=0.000000D+00 E= 4.135924D+00
MO Center= -3.1D-01, -1.2D-01, -9.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.041006 4 C s 41 1.341286 2 C py
42 -1.126332 2 C pz 10 -0.919568 1 C s
182 0.920080 10 H px 39 -0.900515 2 C s
107 0.903362 4 C py 179 -0.891830 10 H px
40 -0.839319 2 C px 43 -0.822017 2 C s
Vector 163 Occ=0.000000D+00 E= 4.148490D+00
MO Center= -1.4D+00, -2.4D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.949779 2 C py 10 0.936976 1 C s
12 0.931346 1 C py 13 0.917625 1 C pz
28 0.802645 1 C dyz 40 0.794357 2 C px
160 0.767239 8 H py 163 -0.768865 8 H py
151 0.663946 7 H pz 154 -0.658708 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.179396D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.155748 2 C s 105 -1.801142 4 C s
107 -1.359600 4 C py 10 -1.350135 1 C s
12 1.095888 1 C py 106 1.009729 4 C px
136 -0.907386 6 H s 41 -0.864472 2 C py
119 0.847859 4 C dxx 43 0.715055 2 C s
Vector 165 Occ=0.000000D+00 E= 4.258376D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.848143 2 C s 105 -3.027163 4 C s
136 1.914516 6 H s 126 1.864038 5 H s
121 1.728715 4 C dxz 43 1.581731 2 C s
103 1.474014 4 C py 10 -1.285738 1 C s
11 -1.190039 1 C px 37 1.104688 2 C py
Vector 166 Occ=0.000000D+00 E= 4.290747D+00
MO Center= -1.5D+00, -4.4D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.493426 2 C s 10 2.025038 1 C s
64 -1.807675 3 Cl s 109 -1.769085 4 C s
14 1.742430 1 C s 136 1.354725 6 H s
40 -1.252163 2 C px 119 -1.140895 4 C dxx
156 -1.105157 8 H s 7 -1.097196 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533501D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.414301 2 C s 80 -3.035372 3 Cl s
14 2.177982 1 C s 109 -1.609703 4 C s
177 -1.302150 10 H s 64 1.218908 3 Cl s
6 0.974755 1 C s 46 0.974380 2 C pz
157 -0.903713 8 H s 137 -0.840764 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604956D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.291058 3 Cl s 63 6.879685 3 Cl s
90 -4.370463 3 Cl dxx 93 -4.328478 3 Cl dyy
95 -4.305320 3 Cl dzz 62 -3.724219 3 Cl s
109 3.459551 4 C s 84 -3.236859 3 Cl dxx
87 -3.238750 3 Cl dyy 89 -3.248198 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804552D+00
MO Center= -2.2D-01, -9.2D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.555668 2 C px 7 1.335102 1 C px
43 -1.340213 2 C s 103 -1.217026 4 C py
40 1.147715 2 C px 64 -1.065610 3 Cl s
37 -0.952071 2 C py 80 0.945868 3 Cl s
6 0.899423 1 C s 24 0.898144 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918710D+00
MO Center= 4.8D-01, -1.7D+00, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.279167 2 C s 110 1.017566 4 C px
127 1.016773 5 H s 137 -0.981165 6 H s
102 -0.973644 4 C px 114 0.900792 4 C dxy
14 -0.885488 1 C s 104 0.818745 4 C pz
109 -0.802777 4 C s 139 -0.736852 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961833D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.635215 2 C s 14 -1.795220 1 C s
177 -1.197923 10 H s 37 -1.037367 2 C py
56 0.993945 2 C dyy 38 0.925095 2 C pz
109 -0.922900 4 C s 103 -0.898383 4 C py
178 -0.896933 10 H s 101 -0.870306 4 C s
Vector 172 Occ=0.000000D+00 E= 5.030202D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.389107 1 C pz 166 1.301303 9 H s
22 -1.198473 1 C dyz 64 -1.008269 3 Cl s
55 0.953046 2 C dxz 126 -0.937591 5 H s
176 0.845575 10 H s 80 0.835866 3 Cl s
20 -0.804165 1 C dxz 8 0.760297 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046441D+00
MO Center= -1.6D+00, -3.5D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822538 2 C s 109 -2.441536 4 C s
8 1.394751 1 C py 146 -1.258628 7 H s
54 1.074548 2 C dxy 39 -1.019590 2 C s
150 0.900616 7 H py 19 -0.835506 1 C dxy
14 -0.813552 1 C s 9 -0.780636 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662490D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354704 4 C s 105 5.086525 4 C s
39 4.566835 2 C s 43 -3.372367 2 C s
113 -2.888613 4 C dxx 116 -2.891591 4 C dyy
118 -2.884602 4 C dzz 35 2.524832 2 C s
119 -2.107713 4 C dxx 124 -2.075972 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785674D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.747551 2 C s 6 4.807431 1 C s
10 4.071020 1 C s 35 3.929182 2 C s
105 -3.530612 4 C s 43 -3.165709 2 C s
18 -2.228248 1 C dxx 47 -2.224221 2 C dxx
21 -2.193247 1 C dyy 23 -2.198580 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.822314D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.601559 1 C s 39 -6.249127 2 C s
6 4.481829 1 C s 35 -3.304921 2 C s
105 3.130063 4 C s 21 -2.374851 1 C dyy
23 -2.374120 1 C dzz 18 -2.302646 1 C dxx
29 -2.111842 1 C dzz 27 -2.093370 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441421D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024389 3 Cl s 63 4.806867 3 Cl s
61 -3.154021 3 Cl s 84 -2.580378 3 Cl dxx
87 -2.582821 3 Cl dyy 89 -2.582539 3 Cl dzz
90 -2.009395 3 Cl dxx 93 -1.995481 3 Cl dyy
95 -1.996348 3 Cl dzz 80 -1.476661 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613409D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.558036 3 Cl pz 67 2.536115 3 Cl pz
69 -2.324965 3 Cl py 66 -2.304954 3 Cl py
43 1.838289 2 C s 73 -1.822942 3 Cl pz
72 1.654848 3 Cl py 109 -1.189045 4 C s
76 0.998009 3 Cl pz 75 -0.904510 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615574D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.247655 3 Cl px 65 3.220308 3 Cl px
71 -2.315538 3 Cl px 74 1.268623 3 Cl px
70 -0.859880 3 Cl pz 67 -0.852788 3 Cl pz
69 -0.825659 3 Cl py 66 -0.818862 3 Cl py
73 0.615035 3 Cl pz 72 0.590538 3 Cl py
Vector 180 Occ=0.000000D+00 E= 2.722172D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.497931 3 Cl py 69 2.494219 3 Cl py
67 2.229336 3 Cl pz 70 2.225876 3 Cl pz
39 1.992216 2 C s 72 -1.938793 3 Cl py
73 -1.732759 3 Cl pz 43 -1.400664 2 C s
75 1.402908 3 Cl py 76 1.261164 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457196D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.167228 4 C s 101 5.681160 4 C s
39 5.074117 2 C s 97 -4.054968 4 C s
43 -3.411440 2 C s 116 -2.457577 4 C dyy
118 -2.451630 4 C dzz 113 -2.424594 4 C dxx
96 2.305933 4 C s 14 2.252222 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496190D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234983 1 C s 6 5.423674 1 C s
39 4.375609 2 C s 2 -4.066814 1 C s
105 -3.073653 4 C s 18 -2.488147 1 C dxx
24 -2.481743 1 C dxx 21 -2.454587 1 C dyy
23 -2.464563 1 C dzz 27 -2.385929 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535400D+01
MO Center= -2.5D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.239652 2 C s 10 -5.715602 1 C s
105 -4.519502 4 C s 35 3.963046 2 C s
31 -3.830421 2 C s 43 -3.646699 2 C s
58 -2.955881 2 C dzz 56 -2.837386 2 C dyy
53 -2.819986 2 C dxx 109 2.650803 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214153D+02
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764396 3 Cl s
59 -1.555375 3 Cl s 64 1.153442 3 Cl s
63 1.091620 3 Cl s 62 0.778571 3 Cl s
84 -0.619349 3 Cl dxx 87 -0.619901 3 Cl dyy
89 -0.619800 3 Cl dzz 90 -0.455900 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061626D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566549 2 C s 31 0.453221 2 C s
39 0.072339 2 C s 43 -0.026638 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056303D+01
MO Center= 5.6D-01, -1.6D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052651 4 C s 101 0.034189 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054745D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453584 1 C s
10 0.052716 1 C s 6 0.030912 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794240D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498197 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025676 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517469D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900134 3 Cl pz 66 0.731653 3 Cl py
65 0.432768 3 Cl px 70 0.243995 3 Cl pz
69 0.198336 3 Cl py 68 0.117309 3 Cl px
73 0.033627 3 Cl pz 72 0.027705 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512691D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933466 3 Cl px 67 -0.734849 3 Cl pz
66 0.351947 3 Cl py 68 0.252931 3 Cl px
70 -0.199111 3 Cl pz 69 0.095365 3 Cl py
71 0.033662 3 Cl px 73 -0.026528 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512397D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935204 3 Cl py 65 -0.690248 3 Cl px
67 -0.428893 3 Cl pz 69 0.253400 3 Cl py
68 -0.187023 3 Cl px 70 -0.116206 3 Cl pz
72 0.034089 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564113D-01
MO Center= 4.2D-02, 1.3D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428171 3 Cl s 35 0.320975 2 C s
62 -0.250670 3 Cl s 6 0.160980 1 C s
64 0.143738 3 Cl s 61 -0.130762 3 Cl s
101 0.128996 4 C s 31 -0.110953 2 C s
80 0.095210 3 Cl s 105 0.074151 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472884D-01
MO Center= -2.4D-01, 1.6D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486812 3 Cl s 62 -0.284824 3 Cl s
6 -0.271358 1 C s 64 0.200862 3 Cl s
35 -0.173646 2 C s 61 -0.148606 3 Cl s
101 -0.124264 4 C s 2 0.095950 1 C s
80 0.087316 3 Cl s 10 -0.078523 1 C s
Vector 11 Occ=1.000000D+00 E=-7.744838D-01
MO Center= -3.6D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321163 4 C s 6 0.299030 1 C s
105 -0.152290 4 C s 35 -0.122658 2 C s
10 0.119353 1 C s 97 0.117737 4 C s
63 0.110312 3 Cl s 2 -0.105748 1 C s
36 -0.098246 2 C px 96 0.077683 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626654D-01
MO Center= 8.0D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306254 2 C s 101 -0.233791 4 C s
63 -0.142427 3 Cl s 6 -0.131285 1 C s
105 -0.119924 4 C s 176 0.115338 10 H s
126 -0.110664 5 H s 175 0.109800 10 H s
31 -0.094300 2 C s 125 -0.093197 5 H s
Vector 13 Occ=1.000000D+00 E=-5.567740D-01
MO Center= -5.4D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220714 2 C s 136 0.166270 6 H s
102 0.163826 4 C px 38 -0.150394 2 C pz
98 0.119119 4 C px 135 0.116432 6 H s
9 -0.109022 1 C pz 42 -0.107727 2 C pz
176 0.099620 10 H s 34 -0.098387 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174469D-01
MO Center= -7.9D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192489 1 C py 166 -0.167622 9 H s
37 0.157259 2 C py 4 0.131572 1 C py
64 -0.124804 3 Cl s 74 -0.123870 3 Cl px
165 -0.124116 9 H s 76 -0.121500 3 Cl pz
12 0.120425 1 C py 9 0.108163 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.015130D-01
MO Center= -3.8D-01, -9.1D-01, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176442 5 H s 156 -0.149682 8 H s
36 -0.146870 2 C px 103 -0.146175 4 C py
9 -0.139404 1 C pz 7 0.125137 1 C px
125 0.125062 5 H s 75 0.118309 3 Cl py
155 -0.105098 8 H s 38 -0.104566 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.484941D-01
MO Center= -2.0D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200255 2 C px 7 0.185498 1 C px
40 -0.159175 2 C px 102 0.157011 4 C px
136 0.153174 6 H s 32 -0.128961 2 C px
106 0.126370 4 C px 3 0.123740 1 C px
146 -0.119222 7 H s 75 0.115517 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.443782D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168194 8 H s 43 -0.155793 2 C s
8 0.154310 1 C py 9 -0.145513 1 C pz
37 -0.137373 2 C py 76 0.136426 3 Cl pz
146 0.136994 7 H s 12 0.124514 1 C py
155 -0.124467 8 H s 176 -0.118884 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251120D-01
MO Center= -4.1D-01, 1.4D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245663 3 Cl py 76 0.197778 3 Cl pz
66 -0.156982 3 Cl py 166 -0.156064 9 H s
38 -0.143915 2 C pz 64 0.133501 3 Cl s
42 -0.131586 2 C pz 37 -0.129891 2 C py
9 0.127775 1 C pz 67 -0.126513 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587895D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.334900 3 Cl py 74 0.310635 3 Cl px
76 0.277598 3 Cl pz 78 -0.236442 3 Cl py
77 0.216996 3 Cl px 66 0.205228 3 Cl py
43 -0.203633 2 C s 65 -0.190613 3 Cl px
79 0.190671 3 Cl pz 67 -0.170746 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556448D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.418357 3 Cl px 76 -0.298284 3 Cl pz
77 0.291589 3 Cl px 65 -0.256863 3 Cl px
79 -0.211853 3 Cl pz 71 0.195397 3 Cl px
67 0.182711 3 Cl pz 73 -0.138875 3 Cl pz
75 0.137994 3 Cl py 176 -0.131117 10 H s
Vector 21 Occ=0.000000D+00 E=-5.743861D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.797597 2 C s 109 -0.758803 4 C s
80 -0.702011 3 Cl s 105 -0.567924 4 C s
46 0.443384 2 C pz 110 0.337721 4 C px
108 0.329171 4 C pz 39 0.324868 2 C s
112 0.219030 4 C pz 127 0.218941 5 H s
Vector 22 Occ=0.000000D+00 E=-9.394604D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.813379 1 C s 43 -2.157245 2 C s
109 1.831341 4 C s 178 -1.339519 10 H s
168 -1.258357 9 H s 148 -1.039891 7 H s
44 0.854667 2 C px 138 -0.811441 6 H s
158 -0.802795 8 H s 46 -0.767664 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.613389D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.270487 2 C s 14 -4.289251 1 C s
178 -3.129968 10 H s 158 1.710843 8 H s
128 1.529332 5 H s 138 -1.020746 6 H s
45 0.736598 2 C py 46 -0.682522 2 C pz
168 0.685630 9 H s 109 -0.599496 4 C s
Vector 24 Occ=0.000000D+00 E= 1.872493D-02
MO Center= 7.1D-02, -1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.294693 1 C s 138 2.512343 6 H s
148 -2.134156 7 H s 43 -1.922383 2 C s
128 1.430063 5 H s 109 -1.290978 4 C s
178 -1.020268 10 H s 110 -0.983218 4 C px
46 -0.865604 2 C pz 16 0.628478 1 C py
Vector 25 Occ=0.000000D+00 E= 3.302046D-02
MO Center= -1.7D+00, -8.6D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.987593 9 H s 43 2.162925 2 C s
158 -2.127867 8 H s 148 -2.108464 7 H s
80 -1.523351 3 Cl s 109 1.164833 4 C s
17 1.001306 1 C pz 16 0.961836 1 C py
45 0.687353 2 C py 14 -0.424238 1 C s
Vector 26 Occ=0.000000D+00 E= 4.237882D-02
MO Center= -9.4D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.119824 2 C s 138 4.487490 6 H s
14 -4.291770 1 C s 109 -4.126225 4 C s
178 -3.756881 10 H s 128 -3.438226 5 H s
148 2.527293 7 H s 110 -1.901807 4 C px
112 1.565643 4 C pz 111 -1.547031 4 C py
Vector 27 Occ=0.000000D+00 E= 5.078903D-02
MO Center= -1.2D+00, -9.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.509941 5 H s 43 4.416743 2 C s
158 -4.418709 8 H s 109 -4.335681 4 C s
148 4.030877 7 H s 138 -3.566386 6 H s
110 3.084153 4 C px 16 -2.053658 1 C py
46 1.486777 2 C pz 168 -1.196830 9 H s
Vector 28 Occ=0.000000D+00 E= 5.269785D-02
MO Center= 4.0D-01, 8.7D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.367712 1 C s 109 4.250995 4 C s
43 -4.024086 2 C s 80 -3.688829 3 Cl s
45 2.177481 2 C py 46 1.991420 2 C pz
82 1.579037 3 Cl py 44 1.544953 2 C px
83 1.357077 3 Cl pz 168 -1.362173 9 H s
Vector 29 Occ=0.000000D+00 E= 7.345994D-02
MO Center= 2.9D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.560521 2 C s 109 -12.025642 4 C s
14 -8.491598 1 C s 46 3.870186 2 C pz
178 3.776562 10 H s 168 -3.475443 9 H s
15 -3.228362 1 C px 45 -2.745158 2 C py
111 -2.663660 4 C py 44 -2.452817 2 C px
Vector 30 Occ=0.000000D+00 E= 8.314290D-02
MO Center= -3.0D-01, -4.5D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.211463 3 Cl s 45 -3.684203 2 C py
158 2.579171 8 H s 128 -1.824750 5 H s
109 -1.780917 4 C s 46 -1.649635 2 C pz
111 -1.588346 4 C py 16 1.471029 1 C py
15 1.144648 1 C px 43 -1.099737 2 C s
Vector 31 Occ=0.000000D+00 E= 8.941241D-02
MO Center= -2.5D-01, -5.6D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.841982 2 C s 14 -12.757108 1 C s
109 -11.025831 4 C s 44 -4.114410 2 C px
15 -3.976206 1 C px 45 -3.509494 2 C py
178 3.190540 10 H s 46 3.100194 2 C pz
110 3.083843 4 C px 80 -2.808354 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.082740D-01
MO Center= -4.0D-01, -3.4D-02, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.450200 2 C s 109 -9.931586 4 C s
45 -5.014636 2 C py 158 -3.516330 8 H s
168 3.137208 9 H s 17 2.918133 1 C pz
44 2.441792 2 C px 138 -2.288965 6 H s
128 2.083291 5 H s 16 1.759904 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102504D-01
MO Center= 3.1D-01, -4.9D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.498800 2 C s 128 -4.227954 5 H s
14 -3.228565 1 C s 111 -3.137736 4 C py
109 1.904662 4 C s 112 1.913645 4 C pz
148 -1.517067 7 H s 44 -1.471920 2 C px
138 -1.398666 6 H s 168 1.384864 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146813D-01
MO Center= -5.8D-01, -8.2D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.643677 4 C s 43 -7.650718 2 C s
14 -7.553021 1 C s 44 -7.130215 2 C px
46 -4.901201 2 C pz 15 -4.722841 1 C px
80 4.180423 3 Cl s 111 4.176648 4 C py
45 3.637663 2 C py 168 -2.972770 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279548D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.828849 4 C s 14 -9.668566 1 C s
45 6.422262 2 C py 16 -3.214715 1 C py
158 -3.217580 8 H s 44 -3.129609 2 C px
46 -3.104758 2 C pz 15 -3.020496 1 C px
111 2.676244 4 C py 17 2.210340 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306854D-01
MO Center= 2.8D-01, -2.9D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.635461 1 C s 44 12.005937 2 C px
43 -10.282087 2 C s 111 -5.784513 4 C py
128 -5.774080 5 H s 109 -5.597112 4 C s
15 5.523883 1 C px 112 3.065923 4 C pz
110 -2.694883 4 C px 148 -1.513967 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361905D-01
MO Center= -3.1D-01, 1.6D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.248733 2 C s 80 -9.452469 3 Cl s
14 -6.501097 1 C s 46 5.221316 2 C pz
109 -5.076288 4 C s 15 -4.410123 1 C px
17 -3.153385 1 C pz 148 -3.166338 7 H s
45 2.695764 2 C py 178 -2.701475 10 H s
Vector 38 Occ=0.000000D+00 E= 1.386885D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.919020 1 C s 43 -9.544795 2 C s
44 5.298809 2 C px 109 -4.263654 4 C s
46 -3.582188 2 C pz 80 3.377984 3 Cl s
45 -3.309313 2 C py 168 -2.916481 9 H s
112 2.582777 4 C pz 15 2.548337 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481664D-01
MO Center= 1.1D-02, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132065 2 C s 110 5.623904 4 C px
109 -5.337285 4 C s 138 -5.352625 6 H s
178 -4.858277 10 H s 148 3.711168 7 H s
15 3.432829 1 C px 158 2.889778 8 H s
44 2.488672 2 C px 16 -2.436886 1 C py
Vector 40 Occ=0.000000D+00 E= 1.512425D-01
MO Center= 3.3D-01, -9.9D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.328904 2 C pz 178 5.595057 10 H s
138 -5.166188 6 H s 17 -4.101417 1 C pz
109 3.894157 4 C s 158 3.494748 8 H s
80 -3.341290 3 Cl s 110 3.064727 4 C px
168 -2.716038 9 H s 105 -2.698923 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599333D-01
MO Center= -4.8D-01, -2.6D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.854797 4 C s 43 -15.958676 2 C s
14 -7.487415 1 C s 148 -6.079401 7 H s
111 5.444677 4 C py 16 4.699097 1 C py
44 -4.113937 2 C px 45 3.290825 2 C py
110 -3.255452 4 C px 80 3.063122 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.664004D-01
MO Center= -1.1D-01, -9.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.881838 2 C s 14 -18.369396 1 C s
138 9.348621 6 H s 109 -8.656629 4 C s
128 -8.384392 5 H s 110 -7.887222 4 C px
112 5.950348 4 C pz 178 -5.836262 10 H s
158 3.891176 8 H s 46 -3.671307 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.829453D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.460725 2 C s 109 -26.855830 4 C s
14 -24.267086 1 C s 44 -8.473954 2 C px
46 7.864440 2 C pz 110 7.738936 4 C px
80 -6.714738 3 Cl s 45 -5.496219 2 C py
148 4.897278 7 H s 158 -4.736256 8 H s
Vector 44 Occ=0.000000D+00 E= 1.871262D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.214471 4 C s 80 -7.632366 3 Cl s
168 7.352227 9 H s 14 -6.929133 1 C s
43 4.605687 2 C s 16 4.017387 1 C py
45 4.026569 2 C py 148 -3.711475 7 H s
17 3.538365 1 C pz 105 -3.513641 4 C s
Vector 45 Occ=0.000000D+00 E= 2.174226D-01
MO Center= -9.5D-01, -2.8D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.869392 4 C s 43 -6.815830 2 C s
45 5.355251 2 C py 178 -4.461925 10 H s
46 -3.965925 2 C pz 14 3.483502 1 C s
111 2.738273 4 C py 147 -2.619462 7 H s
158 -2.382210 8 H s 177 -2.168129 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325071D-01
MO Center= -7.0D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.009076 1 C s 43 -13.928190 2 C s
44 7.797705 2 C px 15 4.206726 1 C px
127 -3.543641 5 H s 110 -2.782062 4 C px
105 2.512540 4 C s 112 1.955928 4 C pz
109 1.845942 4 C s 167 -1.699579 9 H s
Vector 47 Occ=0.000000D+00 E= 2.395264D-01
MO Center= -6.6D-01, -5.5D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.611670 4 C s 43 -14.003644 2 C s
80 -12.457105 3 Cl s 45 9.291488 2 C py
14 4.612395 1 C s 111 4.583070 4 C py
110 -4.452292 4 C px 64 3.080519 3 Cl s
167 2.965224 9 H s 147 -2.947765 7 H s
Vector 48 Occ=0.000000D+00 E= 2.504825D-01
MO Center= 1.6D-01, -3.3D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.258069 2 C s 80 -19.985170 3 Cl s
14 -10.013878 1 C s 46 8.109990 2 C pz
82 4.357985 3 Cl py 109 -4.300006 4 C s
110 3.721287 4 C px 137 -3.653105 6 H s
83 3.573453 3 Cl pz 138 -3.190582 6 H s
Vector 49 Occ=0.000000D+00 E= 2.891422D-01
MO Center= 2.9D-01, -6.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.239647 2 C s 14 -12.627835 1 C s
109 -12.251824 4 C s 177 -5.160229 10 H s
44 5.104453 2 C px 110 -4.727474 4 C px
178 -4.722613 10 H s 111 -4.056308 4 C py
112 4.047176 4 C pz 138 3.833404 6 H s
Vector 50 Occ=0.000000D+00 E= 3.000834D-01
MO Center= -8.0D-01, -5.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.418954 1 C s 10 8.943972 1 C s
43 -8.229395 2 C s 39 -7.699206 2 C s
109 4.728841 4 C s 147 -4.100441 7 H s
148 -3.940558 7 H s 80 -3.232237 3 Cl s
127 -3.213346 5 H s 157 -3.220695 8 H s
Vector 51 Occ=0.000000D+00 E= 3.121769D-01
MO Center= 3.4D-02, -6.8D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.605032 1 C s 109 -8.451509 4 C s
110 6.126140 4 C px 39 -6.028892 2 C s
46 5.849433 2 C pz 105 5.014546 4 C s
15 4.493301 1 C px 138 -4.450928 6 H s
45 -4.217713 2 C py 178 3.876841 10 H s
Vector 52 Occ=0.000000D+00 E= 3.354060D-01
MO Center= -6.9D-01, -4.2D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.335331 2 C s 109 -24.779574 4 C s
80 -18.619313 3 Cl s 46 8.100790 2 C pz
157 -5.648696 8 H s 177 -5.401116 10 H s
110 5.145373 4 C px 111 -5.078175 4 C py
14 4.858560 1 C s 167 -3.816266 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155346D-01
MO Center= -6.4D-01, -3.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088551 1 C s 105 -6.540024 4 C s
14 4.671614 1 C s 6 -2.518135 1 C s
167 -2.486842 9 H s 44 2.447437 2 C px
43 -2.236716 2 C s 101 2.227192 4 C s
39 2.092587 2 C s 157 -1.813777 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241940D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.917603 2 C s 105 -6.876825 4 C s
109 -6.318490 4 C s 14 -5.410249 1 C s
80 -4.215571 3 Cl s 10 -3.389268 1 C s
45 -2.618106 2 C py 101 2.555842 4 C s
46 2.466299 2 C pz 39 -2.420249 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418696D-01
MO Center= -5.7D-01, 1.8D-01, 8.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.873105 2 C s 109 -5.938989 4 C s
46 5.332061 2 C pz 105 -4.252096 4 C s
110 3.915854 4 C px 178 3.636729 10 H s
10 -3.580622 1 C s 44 -3.570936 2 C px
80 -3.582626 3 Cl s 39 3.230182 2 C s
Vector 56 Occ=0.000000D+00 E= 4.509953D-01
MO Center= -2.7D-01, -7.6D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.130851 1 C s 43 4.395317 2 C s
128 4.251130 5 H s 110 3.664218 4 C px
80 -3.305543 3 Cl s 138 -3.274952 6 H s
147 -2.871512 7 H s 112 -2.595514 4 C pz
39 -2.413791 2 C s 14 2.265921 1 C s
Vector 57 Occ=0.000000D+00 E= 4.621365D-01
MO Center= 2.8D-01, -7.0D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.500671 4 C s 43 -7.867310 2 C s
105 -5.706025 4 C s 39 4.872408 2 C s
45 3.348088 2 C py 64 -2.981188 3 Cl s
80 -2.310720 3 Cl s 111 2.209047 4 C py
101 2.095311 4 C s 148 -2.098003 7 H s
Vector 58 Occ=0.000000D+00 E= 4.803896D-01
MO Center= -1.6D-01, -2.8D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.421738 4 C s 39 -5.396360 2 C s
10 5.094275 1 C s 43 -3.134145 2 C s
109 -2.957624 4 C s 64 2.551870 3 Cl s
46 2.243449 2 C pz 17 -2.118794 1 C pz
128 2.038109 5 H s 101 -1.925951 4 C s
Vector 59 Occ=0.000000D+00 E= 4.941352D-01
MO Center= 5.7D-02, 1.5D-01, 5.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.302820 4 C s 10 6.394726 1 C s
43 -5.255387 2 C s 14 -3.484765 1 C s
80 3.384994 3 Cl s 39 -2.581489 2 C s
44 -2.079512 2 C px 6 -1.805158 1 C s
46 -1.798856 2 C pz 45 1.662004 2 C py
Vector 60 Occ=0.000000D+00 E= 4.992139D-01
MO Center= 2.9D-01, 8.0D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.694100 2 C s 10 4.361072 1 C s
14 -3.846203 1 C s 44 -2.452187 2 C px
105 1.971259 4 C s 77 1.801573 3 Cl px
15 -1.759521 1 C px 138 1.700182 6 H s
35 1.346357 2 C s 43 1.303953 2 C s
Vector 61 Occ=0.000000D+00 E= 5.093726D-01
MO Center= -2.3D-01, 9.8D-02, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.008518 2 C s 14 -11.626991 1 C s
10 8.971831 1 C s 39 -8.660511 2 C s
46 6.761197 2 C pz 109 -5.420948 4 C s
80 -5.297332 3 Cl s 44 -4.676264 2 C px
178 3.616172 10 H s 105 -2.723971 4 C s
Vector 62 Occ=0.000000D+00 E= 5.254745D-01
MO Center= -6.9D-02, -4.8D-02, -8.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.647818 2 C s 14 -11.875103 1 C s
80 -5.463093 3 Cl s 105 -2.742063 4 C s
44 -2.615626 2 C px 64 2.366308 3 Cl s
168 2.266344 9 H s 177 -2.225605 10 H s
15 -2.191264 1 C px 178 -2.141786 10 H s
Vector 63 Occ=0.000000D+00 E= 5.350853D-01
MO Center= 2.6D-01, -5.3D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.990345 2 C s 39 -9.642542 2 C s
109 -4.556677 4 C s 35 2.593389 2 C s
111 -2.404216 4 C py 45 -2.033023 2 C py
46 2.014060 2 C pz 107 1.936390 4 C py
44 1.392074 2 C px 58 1.340029 2 C dzz
Vector 64 Occ=0.000000D+00 E= 5.463688D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.722539 4 C s 109 -6.469419 4 C s
43 4.580123 2 C s 39 -3.740057 2 C s
64 -2.430612 3 Cl s 101 -2.344572 4 C s
45 -2.135476 2 C py 138 2.026977 6 H s
122 -1.415359 4 C dyy 127 -1.417947 5 H s
Vector 65 Occ=0.000000D+00 E= 5.544378D-01
MO Center= -3.4D-01, -3.1D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.209470 2 C s 10 -7.177112 1 C s
43 3.921570 2 C s 177 -3.240074 10 H s
14 3.131666 1 C s 35 -2.792440 2 C s
80 -2.658996 3 Cl s 6 2.079874 1 C s
158 -2.072187 8 H s 109 -1.971930 4 C s
Vector 66 Occ=0.000000D+00 E= 5.708728D-01
MO Center= -3.6D-01, -7.6D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.098987 2 C s 43 -8.412954 2 C s
105 -6.941462 4 C s 80 5.056099 3 Cl s
109 3.716716 4 C s 110 -3.305456 4 C px
46 -3.167045 2 C pz 10 -2.954324 1 C s
35 -2.543876 2 C s 148 -2.377481 7 H s
Vector 67 Occ=0.000000D+00 E= 5.761204D-01
MO Center= -9.8D-01, -7.3D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.421078 1 C s 14 7.444885 1 C s
167 -3.816713 9 H s 43 -3.449840 2 C s
80 -3.097948 3 Cl s 105 3.083806 4 C s
13 -2.547594 1 C pz 6 -2.523517 1 C s
44 2.345379 2 C px 39 2.225337 2 C s
Vector 68 Occ=0.000000D+00 E= 5.911739D-01
MO Center= -1.1D+00, -1.3D-01, -5.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.989629 1 C s 147 -3.393311 7 H s
44 2.525654 2 C px 11 -2.381249 1 C px
12 2.267295 1 C py 128 -2.129123 5 H s
137 2.001099 6 H s 148 1.947037 7 H s
6 -1.931484 1 C s 110 -1.932800 4 C px
Vector 69 Occ=0.000000D+00 E= 6.042494D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.420823 2 C s 14 -5.931414 1 C s
80 -4.327051 3 Cl s 105 -3.980818 4 C s
177 -2.456705 10 H s 39 2.042052 2 C s
41 1.878143 2 C py 148 -1.732324 7 H s
12 -1.485813 1 C py 109 -1.451721 4 C s
Vector 70 Occ=0.000000D+00 E= 6.151517D-01
MO Center= -1.2D+00, -5.6D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.600573 2 C s 80 -4.917388 3 Cl s
11 -3.710106 1 C px 105 -3.167774 4 C s
43 3.108540 2 C s 157 -3.089824 8 H s
14 2.922402 1 C s 35 -2.797830 2 C s
44 2.526846 2 C px 15 2.453538 1 C px
Vector 71 Occ=0.000000D+00 E= 6.199925D-01
MO Center= -5.5D-02, -2.8D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.217346 1 C s 105 4.307885 4 C s
80 -3.613436 3 Cl s 44 3.044175 2 C px
109 2.944315 4 C s 43 -2.761599 2 C s
41 2.099612 2 C py 137 -1.825185 6 H s
64 1.714171 3 Cl s 127 -1.576728 5 H s
Vector 72 Occ=0.000000D+00 E= 6.225051D-01
MO Center= -2.7D-01, -3.0D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.141970 2 C s 109 -10.437568 4 C s
10 -4.485670 1 C s 64 -4.233907 3 Cl s
39 4.205084 2 C s 14 -3.552729 1 C s
110 2.792071 4 C px 45 -2.427594 2 C py
167 -2.240585 9 H s 46 2.109530 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.408327D-01
MO Center= 2.0D-01, -6.9D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.018650 2 C s 14 -16.085648 1 C s
39 9.954753 2 C s 109 -8.549365 4 C s
10 -6.371826 1 C s 177 -5.343346 10 H s
64 -5.121993 3 Cl s 105 -3.334383 4 C s
15 -3.194121 1 C px 178 -2.540137 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661790D-01
MO Center= -4.1D-01, -3.3D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.105812 2 C s 109 -15.489778 4 C s
10 8.771543 1 C s 64 -7.550516 3 Cl s
157 -4.963745 8 H s 110 3.986883 4 C px
45 -3.438144 2 C py 46 3.264307 2 C pz
167 -3.265284 9 H s 63 2.741336 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.777900D-01
MO Center= 2.1D-01, -1.1D+00, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.537309 1 C s 43 -6.147183 2 C s
80 4.328285 3 Cl s 137 3.900516 6 H s
44 3.592034 2 C px 46 -3.363577 2 C pz
64 -3.230045 3 Cl s 110 -3.030400 4 C px
127 -3.041431 5 H s 106 -2.906400 4 C px
Vector 76 Occ=0.000000D+00 E= 6.954472D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.257833 2 C s 105 -10.514449 4 C s
109 8.726734 4 C s 80 -7.950776 3 Cl s
10 5.392025 1 C s 107 -5.222450 4 C py
41 -4.404309 2 C py 45 4.267738 2 C py
40 3.447350 2 C px 43 2.852173 2 C s
Vector 77 Occ=0.000000D+00 E= 7.321186D-01
MO Center= -2.8D-01, -3.9D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.195644 2 C s 80 -11.217016 3 Cl s
109 -10.698919 4 C s 39 -8.521941 2 C s
64 4.810572 3 Cl s 46 4.679082 2 C pz
14 4.034869 1 C s 35 3.357887 2 C s
105 3.368512 4 C s 157 -3.280495 8 H s
Vector 78 Occ=0.000000D+00 E= 7.421256D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.093727 2 C s 39 -15.274771 2 C s
14 -10.906412 1 C s 10 10.670626 1 C s
109 -7.907356 4 C s 40 4.323797 2 C px
35 4.031280 2 C s 11 3.180081 1 C px
105 3.076852 4 C s 44 -2.480769 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950343D-01
MO Center= -1.3D-01, -8.8D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.564169 2 C s 39 -10.398240 2 C s
14 -8.858453 1 C s 10 4.869080 1 C s
105 3.793874 4 C s 35 2.881541 2 C s
80 -2.342668 3 Cl s 109 -2.262645 4 C s
110 -2.154760 4 C px 11 1.989915 1 C px
Vector 80 Occ=0.000000D+00 E= 8.057750D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.728187 1 C s 106 -2.461870 4 C px
109 2.286562 4 C s 12 2.180661 1 C py
39 2.110050 2 C s 136 1.936304 6 H s
40 1.699723 2 C px 43 -1.637614 2 C s
105 -1.612774 4 C s 147 -1.603338 7 H s
Vector 81 Occ=0.000000D+00 E= 8.567738D-01
MO Center= -4.7D-01, -4.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.119512 1 C s 39 -4.717464 2 C s
14 -4.586837 1 C s 105 -3.354525 4 C s
64 2.437604 3 Cl s 109 2.346254 4 C s
43 2.079127 2 C s 6 -1.867537 1 C s
11 1.652905 1 C px 110 -1.399150 4 C px
Vector 82 Occ=0.000000D+00 E= 8.736742D-01
MO Center= 1.3D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.145944 2 C s 64 7.545475 3 Cl s
39 -5.522253 2 C s 80 -5.075850 3 Cl s
63 -2.823566 3 Cl s 105 -2.104602 4 C s
90 -1.752799 3 Cl dxx 93 -1.508382 3 Cl dyy
82 1.456352 3 Cl py 35 1.437917 2 C s
Vector 83 Occ=0.000000D+00 E= 9.127721D-01
MO Center= -1.9D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.035723 2 C s 106 1.738276 4 C px
136 -1.471332 6 H s 80 -1.430088 3 Cl s
40 -1.406196 2 C px 44 1.378045 2 C px
110 -1.296115 4 C px 128 -1.169952 5 H s
108 -1.162025 4 C pz 138 1.092714 6 H s
Vector 84 Occ=0.000000D+00 E= 9.567499D-01
MO Center= -4.9D-01, -9.8D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.245937 1 C s 106 -2.104974 4 C px
40 1.950527 2 C px 109 1.912756 4 C s
39 -1.792726 2 C s 43 -1.380699 2 C s
136 1.148780 6 H s 14 -1.071228 1 C s
44 -1.042834 2 C px 42 -0.901588 2 C pz
Vector 85 Occ=0.000000D+00 E= 9.702286D-01
MO Center= 3.2D-01, -1.2D+00, -3.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.905651 2 C s 109 -6.150857 4 C s
10 -4.054417 1 C s 105 3.871295 4 C s
42 -3.222857 2 C pz 39 -3.172549 2 C s
64 2.769656 3 Cl s 80 -2.733556 3 Cl s
46 1.557251 2 C pz 41 1.496895 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011961D+00
MO Center= -5.1D-01, -4.0D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.196916 2 C pz 39 3.949314 2 C s
40 -3.228148 2 C px 41 -2.885196 2 C py
105 -2.678472 4 C s 176 2.468653 10 H s
177 2.057542 10 H s 106 1.931534 4 C px
10 -1.748608 1 C s 11 -1.739299 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044396D+00
MO Center= -4.0D-01, -7.2D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.840059 2 C s 43 -3.613793 2 C s
10 -3.355032 1 C s 64 3.329617 3 Cl s
105 -2.895612 4 C s 14 2.199787 1 C s
46 -2.179527 2 C pz 41 -2.104299 2 C py
110 -1.751199 4 C px 6 1.521096 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058252D+00
MO Center= 4.5D-02, -5.9D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.502914 2 C s 64 -6.187037 3 Cl s
14 2.798707 1 C s 35 -2.235747 2 C s
63 2.058849 3 Cl s 109 1.754896 4 C s
58 -1.634348 2 C dzz 43 -1.456418 2 C s
177 -1.462221 10 H s 78 1.387225 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.087592D+00
MO Center= -7.5D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.455302 2 C s 105 -5.455232 4 C s
39 4.132775 2 C s 109 -1.985206 4 C s
12 -1.909564 1 C py 107 -1.796422 4 C py
101 1.632218 4 C s 80 -1.573161 3 Cl s
14 -1.499923 1 C s 146 1.326004 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109093D+00
MO Center= -2.8D-01, -9.5D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.620895 4 C s 41 2.497516 2 C py
14 2.431877 1 C s 64 1.905066 3 Cl s
12 -1.880235 1 C py 105 1.870338 4 C s
40 -1.809337 2 C px 39 -1.639692 2 C s
146 1.358604 7 H s 10 -1.311243 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159237D+00
MO Center= -9.2D-01, -3.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.836432 1 C pz 42 -3.754534 2 C pz
10 3.589171 1 C s 43 -2.474025 2 C s
41 -2.145732 2 C py 39 -2.046751 2 C s
166 1.698010 9 H s 6 -1.632216 1 C s
12 1.631640 1 C py 64 1.600601 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186598D+00
MO Center= -9.7D-01, -3.5D-01, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.932699 2 C s 39 7.029288 2 C s
14 -4.591278 1 C s 10 -4.391344 1 C s
64 -3.654224 3 Cl s 105 -2.908043 4 C s
44 -2.473605 2 C px 109 -2.322261 4 C s
41 -2.146905 2 C py 27 2.111979 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.198670D+00
MO Center= -5.4D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.654113 2 C s 109 -4.290606 4 C s
41 3.762498 2 C py 105 -3.296069 4 C s
64 -3.269998 3 Cl s 10 -3.018554 1 C s
46 2.980652 2 C pz 101 2.816134 4 C s
119 2.488727 4 C dxx 80 -2.462937 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.216971D+00
MO Center= -2.0D-01, -7.9D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.005948 2 C s 14 -3.991687 1 C s
39 -3.257515 2 C s 42 -2.311478 2 C pz
109 -2.250500 4 C s 10 2.194181 1 C s
105 -2.145945 4 C s 101 2.016682 4 C s
35 1.653047 2 C s 41 1.591434 2 C py
Vector 95 Occ=0.000000D+00 E= 1.237546D+00
MO Center= -4.8D-01, -7.3D-01, -4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.897154 4 C s 101 -3.803561 4 C s
43 -3.383061 2 C s 10 -2.927648 1 C s
119 -2.757646 4 C dxx 124 -2.674101 4 C dzz
46 -2.573029 2 C pz 122 -1.665453 4 C dyy
12 -1.630186 1 C py 6 1.620782 1 C s
Vector 96 Occ=0.000000D+00 E= 1.267167D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.779219 2 C s 105 -10.033746 4 C s
39 9.855364 2 C s 14 -4.332915 1 C s
107 -4.033167 4 C py 10 -3.713914 1 C s
64 -2.589708 3 Cl s 101 2.528465 4 C s
80 -2.403427 3 Cl s 42 2.317761 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285229D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.092987 1 C s 11 3.771481 1 C px
105 -3.666235 4 C s 109 3.384197 4 C s
6 -3.279088 1 C s 29 -3.055263 1 C dzz
40 2.798798 2 C px 27 -2.414932 1 C dyy
43 -1.814039 2 C s 157 -1.804430 8 H s
Vector 98 Occ=0.000000D+00 E= 1.319388D+00
MO Center= -3.4D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.669671 2 C s 40 4.304874 2 C px
109 3.270124 4 C s 10 3.218628 1 C s
11 2.482866 1 C px 24 2.034090 1 C dxx
107 -1.775260 4 C py 127 -1.772359 5 H s
110 -1.735284 4 C px 105 -1.559990 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340832D+00
MO Center= -8.9D-01, -5.2D-01, -3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.378239 4 C s 109 -4.981172 4 C s
39 -4.094989 2 C s 41 3.858712 2 C py
10 -3.355591 1 C s 107 2.403398 4 C py
43 2.333894 2 C s 106 -2.303002 4 C px
45 -2.167269 2 C py 64 -1.995503 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345278D+00
MO Center= -6.2D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.498929 2 C s 39 -6.093916 2 C s
14 -4.253678 1 C s 109 -4.067978 4 C s
35 3.220907 2 C s 58 2.964803 2 C dzz
80 -2.304189 3 Cl s 40 2.224246 2 C px
44 -2.173784 2 C px 46 2.023017 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388343D+00
MO Center= -7.9D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.780708 1 C s 40 -2.733597 2 C px
39 -2.522772 2 C s 43 -2.396124 2 C s
119 2.269712 4 C dxx 136 -2.150147 6 H s
101 1.983044 4 C s 10 -1.962303 1 C s
11 1.652816 1 C px 122 1.596009 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402868D+00
MO Center= -3.4D-01, -5.1D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.518734 1 C s 39 -3.367760 2 C s
6 3.227478 1 C s 24 2.774249 1 C dxx
43 2.571806 2 C s 40 2.353046 2 C px
27 2.137260 1 C dyy 146 -2.099040 7 H s
29 1.814449 1 C dzz 57 1.729111 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432897D+00
MO Center= -7.4D-01, -4.8D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.057754 2 C s 146 -2.930953 7 H s
10 -2.912061 1 C s 101 2.434850 4 C s
27 2.313725 1 C dyy 41 2.275894 2 C py
119 2.276278 4 C dxx 39 -2.260636 2 C s
80 -2.242402 3 Cl s 14 -2.148319 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456816D+00
MO Center= -1.5D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.360216 2 C s 39 -6.307971 2 C s
109 -3.454243 4 C s 40 3.116069 2 C px
56 2.830621 2 C dyy 14 -2.806117 1 C s
6 2.785443 1 C s 29 2.654503 1 C dzz
24 2.604132 1 C dxx 35 2.504006 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478640D+00
MO Center= -4.2D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.150820 2 C s 109 -7.281716 4 C s
39 5.823959 2 C s 177 -3.879714 10 H s
14 -3.656958 1 C s 80 -3.040084 3 Cl s
10 -2.011850 1 C s 28 -1.806010 1 C dyz
26 1.479407 1 C dxz 40 -1.439088 2 C px
Vector 106 Occ=0.000000D+00 E= 1.494163D+00
MO Center= -2.2D-02, -1.2D+00, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.288068 2 C s 43 -7.530097 2 C s
109 5.826516 4 C s 10 -3.682658 1 C s
105 -3.269095 4 C s 35 -3.192223 2 C s
137 -2.434923 6 H s 53 -2.208325 2 C dxx
106 2.081435 4 C px 167 2.048276 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499921D+00
MO Center= -6.5D-01, -8.3D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.240790 4 C s 156 3.465397 8 H s
109 -3.146935 4 C s 166 -2.872181 9 H s
13 -2.846470 1 C pz 126 2.750145 5 H s
28 2.672901 1 C dyz 176 -2.507719 10 H s
122 -2.240209 4 C dyy 101 -1.943619 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514974D+00
MO Center= -7.2D-01, -3.7D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.283459 1 C s 6 -5.290648 1 C s
29 -4.854980 1 C dzz 14 -3.867630 1 C s
39 -3.684357 2 C s 166 3.439647 9 H s
27 -3.378823 1 C dyy 24 -3.317976 1 C dxx
156 2.742183 8 H s 43 -2.504351 2 C s
Vector 109 Occ=0.000000D+00 E= 1.535928D+00
MO Center= -7.7D-02, -1.3D+00, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.820720 2 C s 39 -7.773444 2 C s
10 6.773467 1 C s 35 3.503175 2 C s
6 -3.389613 1 C s 80 -3.196178 3 Cl s
105 3.059645 4 C s 14 -3.028209 1 C s
58 3.026289 2 C dzz 56 2.909659 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.584146D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.070703 4 C s 109 -6.969001 4 C s
39 -6.845436 2 C s 43 6.486666 2 C s
10 4.291334 1 C s 14 2.630720 1 C s
124 -2.605931 4 C dzz 53 2.513462 2 C dxx
157 -2.506289 8 H s 26 -2.413552 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.599864D+00
MO Center= -5.5D-01, -6.2D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.608004 2 C s 10 -7.263490 1 C s
43 -5.136000 2 C s 109 3.852119 4 C s
56 -3.300879 2 C dyy 35 -3.143501 2 C s
58 -3.008481 2 C dzz 53 -2.618421 2 C dxx
167 2.103828 9 H s 64 1.927763 3 Cl s
Vector 112 Occ=0.000000D+00 E= 1.622375D+00
MO Center= -7.6D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.158750 2 C s 105 -7.034340 4 C s
10 5.888229 1 C s 176 -3.264503 10 H s
55 -2.923663 2 C dxz 26 -2.564274 1 C dxz
177 -2.573264 10 H s 80 -2.540771 3 Cl s
39 2.527311 2 C s 14 -2.283482 1 C s
Vector 113 Occ=0.000000D+00 E= 1.633172D+00
MO Center= -1.1D+00, -3.3D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.231047 2 C s 14 10.081060 1 C s
43 -8.282182 2 C s 35 -5.599672 2 C s
58 -4.615761 2 C dzz 105 -4.252057 4 C s
176 4.164011 10 H s 6 3.639643 1 C s
56 -3.505560 2 C dyy 53 -3.086505 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734842D+00
MO Center= -3.1D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.757444 3 Cl s 136 -5.121925 6 H s
109 4.476513 4 C s 10 4.363960 1 C s
119 4.215112 4 C dxx 6 -3.670296 1 C s
27 -3.438967 1 C dyy 43 -3.126719 2 C s
176 2.945631 10 H s 146 2.923577 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763117D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.025982 3 Cl s 43 -4.839325 2 C s
14 -4.549850 1 C s 126 4.345161 5 H s
64 -4.268570 3 Cl s 101 -3.369839 4 C s
54 -3.261348 2 C dxy 6 -3.234442 1 C s
123 3.014943 4 C dyz 53 2.722263 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832522D+00
MO Center= 2.7D-01, 3.5D-01, 3.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.420215 3 Cl s 39 -5.878522 2 C s
80 -5.224037 3 Cl s 90 -4.359226 3 Cl dxx
93 -4.351394 3 Cl dyy 95 -4.369440 3 Cl dzz
35 3.103914 2 C s 53 2.854314 2 C dxx
136 2.674093 6 H s 58 2.499667 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357210D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.089083 4 C s 74 -1.631379 3 Cl px
14 -1.620925 1 C s 71 1.462791 3 Cl px
43 -1.263159 2 C s 75 1.225836 3 Cl py
72 -1.107794 3 Cl py 77 0.958270 3 Cl px
78 -0.794322 3 Cl py 146 -0.715824 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372939D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.602547 2 C s 39 -2.689125 2 C s
76 1.592228 3 Cl pz 73 -1.431601 3 Cl pz
80 -1.282488 3 Cl s 109 -1.258095 4 C s
74 -1.200529 3 Cl px 14 -1.124390 1 C s
10 1.077018 1 C s 71 1.063649 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458267D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.459840 2 C s 39 2.980751 2 C s
14 -2.134842 1 C s 10 -1.838691 1 C s
105 -1.841324 4 C s 109 -1.555759 4 C s
85 1.152162 3 Cl dxy 6 0.828884 1 C s
86 -0.783682 3 Cl dxz 176 -0.768594 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478549D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.192035 2 C s 105 -1.988333 4 C s
109 -1.766659 4 C s 10 1.657413 1 C s
14 1.283541 1 C s 80 -1.090054 3 Cl s
107 -0.924046 4 C py 46 0.892655 2 C pz
40 0.819117 2 C px 86 -0.811959 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492950D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.060549 3 Cl s 75 1.560479 3 Cl py
109 -1.349310 4 C s 42 1.332110 2 C pz
76 1.272580 3 Cl pz 72 -1.174405 3 Cl py
45 -1.095310 2 C py 39 1.060918 2 C s
73 -0.937558 3 Cl pz 43 -0.876978 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542613D+00
MO Center= 7.7D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.828055 2 C s 40 -1.531466 2 C px
10 -1.489985 1 C s 156 1.117876 8 H s
86 1.110179 3 Cl dxz 101 1.093207 4 C s
126 -1.042349 5 H s 136 -1.045957 6 H s
43 1.012104 2 C s 92 -0.906172 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589689D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.116876 2 C s 14 2.951587 1 C s
39 2.945201 2 C s 109 1.793969 4 C s
41 -1.208140 2 C py 46 1.187508 2 C pz
105 -0.978306 4 C s 80 -0.945005 3 Cl s
177 0.932292 10 H s 126 0.876831 5 H s
Vector 124 Occ=0.000000D+00 E= 2.647244D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.886276 2 C s 176 2.701455 10 H s
146 -2.663922 7 H s 39 -2.519698 2 C s
109 -2.341209 4 C s 156 2.203109 8 H s
13 -1.880640 1 C pz 42 1.700390 2 C pz
136 -1.330742 6 H s 14 -1.312276 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739576D+00
MO Center= 1.6D-01, 1.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.357361 3 Cl s 43 -3.808659 2 C s
39 -3.135102 2 C s 14 2.141322 1 C s
136 -1.903065 6 H s 166 1.489333 9 H s
94 1.379667 3 Cl dyz 42 -1.307311 2 C pz
90 -1.312732 3 Cl dxx 88 -1.133112 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754524D+00
MO Center= -2.3D-01, -4.2D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.582443 3 Cl s 109 4.115269 4 C s
166 -2.898232 9 H s 136 2.607237 6 H s
43 -2.548896 2 C s 39 -1.628758 2 C s
41 -1.583632 2 C py 45 1.441393 2 C py
63 -1.441388 3 Cl s 90 -1.233926 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791236D+00
MO Center= 1.5D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.112423 5 H s 109 2.532958 4 C s
101 -1.668059 4 C s 128 -1.461579 5 H s
43 -1.360699 2 C s 125 -1.302177 5 H s
136 1.263470 6 H s 108 -1.238498 4 C pz
119 -1.124090 4 C dxx 14 1.097963 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859297D+00
MO Center= -3.1D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.012728 7 H s 43 -2.963786 2 C s
136 -2.776734 6 H s 14 2.703557 1 C s
12 -1.757002 1 C py 106 1.675269 4 C px
39 1.619987 2 C s 10 -1.438241 1 C s
156 1.164794 8 H s 110 -1.116895 4 C px
Vector 129 Occ=0.000000D+00 E= 2.892772D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.012657 10 H s 10 -2.286415 1 C s
166 1.606221 9 H s 14 1.565331 1 C s
126 -1.367937 5 H s 104 1.184903 4 C pz
40 -1.165238 2 C px 136 0.968683 6 H s
57 0.921317 2 C dyz 184 0.896748 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.939951D+00
MO Center= -1.8D-01, -3.9D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.314573 10 H s 156 -2.307241 8 H s
136 -2.149590 6 H s 42 2.063677 2 C pz
35 -1.656769 2 C s 106 1.641143 4 C px
41 -1.560946 2 C py 178 -1.447317 10 H s
105 -1.364074 4 C s 46 -1.323546 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991914D+00
MO Center= -3.9D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.188608 1 C s 43 -5.115151 2 C s
166 2.731656 9 H s 156 2.038715 8 H s
101 -1.939148 4 C s 126 1.935942 5 H s
109 1.907829 4 C s 136 1.886592 6 H s
6 -1.811004 1 C s 146 1.611893 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048909D+00
MO Center= -5.2D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.826045 8 H s 10 2.719305 1 C s
126 1.915461 5 H s 166 -1.606446 9 H s
105 -1.348660 4 C s 106 1.032976 4 C px
43 0.968491 2 C s 164 0.932258 8 H pz
123 0.887200 4 C dyz 6 0.879953 1 C s
Vector 133 Occ=0.000000D+00 E= 3.155289D+00
MO Center= -5.4D-01, -5.5D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.530685 7 H s 136 1.688979 6 H s
10 -1.501042 1 C s 43 -1.450047 2 C s
12 -1.237327 1 C py 109 1.112887 4 C s
105 -1.077958 4 C s 25 0.773919 1 C dxy
120 0.774366 4 C dxy 58 0.732174 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210882D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.523196 2 C s 166 -2.283850 9 H s
156 1.394352 8 H s 28 1.340631 1 C dyz
13 -1.274279 1 C pz 176 1.107512 10 H s
26 1.101771 1 C dxz 80 -0.963971 3 Cl s
17 0.884787 1 C pz 42 0.851137 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250769D+00
MO Center= -9.9D-01, -4.1D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.562949 2 C s 109 -1.847224 4 C s
156 1.605685 8 H s 14 -1.413290 1 C s
39 -1.354828 2 C s 146 -1.129081 7 H s
26 0.979562 1 C dxz 126 0.973514 5 H s
58 0.871297 2 C dzz 176 -0.809802 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333715D+00
MO Center= 1.8D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.801097 2 C s 126 -1.768581 5 H s
10 1.752459 1 C s 121 -1.144544 4 C dxz
146 -1.079100 7 H s 115 0.966919 4 C dxz
120 0.965848 4 C dxy 105 0.885123 4 C s
123 -0.861014 4 C dyz 166 -0.863334 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352195D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.599219 1 C s 39 -1.963150 2 C s
120 -1.594703 4 C dxy 40 1.420460 2 C px
114 1.086357 4 C dxy 109 1.053924 4 C s
106 -1.000421 4 C px 42 -0.953771 2 C pz
176 -0.941028 10 H s 53 0.918687 2 C dxx
Vector 138 Occ=0.000000D+00 E= 3.384352D+00
MO Center= 2.2D-02, -3.9D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.941324 2 C s 109 -2.337566 4 C s
35 1.832337 2 C s 41 -1.804726 2 C py
53 1.634914 2 C dxx 64 1.598223 3 Cl s
40 -1.560439 2 C px 10 -1.447655 1 C s
101 -1.452002 4 C s 80 -1.429011 3 Cl s
Vector 139 Occ=0.000000D+00 E= 3.422881D+00
MO Center= -7.4D-01, -5.1D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.957782 1 C s 39 -3.551799 2 C s
11 2.560587 1 C px 6 -2.396894 1 C s
43 -2.090098 2 C s 40 2.028713 2 C px
146 1.943694 7 H s 109 1.847483 4 C s
27 -1.817800 1 C dyy 29 -1.790839 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.445528D+00
MO Center= 7.2D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.245666 4 C s 10 -2.130844 1 C s
39 -1.501503 2 C s 42 -1.396068 2 C pz
109 -1.337441 4 C s 137 1.291085 6 H s
126 -1.160286 5 H s 110 -0.997953 4 C px
136 -0.951514 6 H s 138 0.866462 6 H s
Vector 141 Occ=0.000000D+00 E= 3.494411D+00
MO Center= -1.2D-01, -9.0D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.442708 4 C s 6 1.201787 1 C s
53 -1.134881 2 C dxx 27 1.091586 1 C dyy
43 -1.058144 2 C s 146 -1.031067 7 H s
35 -0.910703 2 C s 24 0.889582 1 C dxx
156 -0.884131 8 H s 105 0.760474 4 C s
Vector 142 Occ=0.000000D+00 E= 3.516773D+00
MO Center= -4.7D-01, -6.6D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.210688 2 C pz 43 -2.099790 2 C s
109 1.787186 4 C s 101 -1.669051 4 C s
176 1.609708 10 H s 40 1.543109 2 C px
136 1.513756 6 H s 41 -1.431782 2 C py
11 1.400905 1 C px 10 1.353416 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530243D+00
MO Center= -5.0D-01, -5.2D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.837836 2 C s 10 -2.927978 1 C s
40 -2.651805 2 C px 43 -1.944660 2 C s
11 -1.891778 1 C px 14 1.530588 1 C s
26 -1.420843 1 C dxz 101 1.264211 4 C s
105 -1.256220 4 C s 42 1.216410 2 C pz
Vector 144 Occ=0.000000D+00 E= 3.539578D+00
MO Center= -8.2D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.258447 2 C s 41 2.057994 2 C py
25 -1.596426 1 C dxy 10 1.489908 1 C s
39 -1.389620 2 C s 12 -1.330895 1 C py
136 -1.299523 6 H s 57 1.282328 2 C dyz
109 -1.086462 4 C s 28 1.066956 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.566852D+00
MO Center= -7.9D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.107587 8 H s 57 1.845661 2 C dyz
105 -1.782500 4 C s 9 -1.743666 1 C pz
10 1.416070 1 C s 176 1.350907 10 H s
109 1.190468 4 C s 126 -1.061261 5 H s
11 1.052912 1 C px 40 1.048342 2 C px
Vector 146 Occ=0.000000D+00 E= 3.595025D+00
MO Center= -2.3D-01, -5.6D-01, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.283856 2 C s 109 3.055343 4 C s
43 -2.966946 2 C s 105 -2.024735 4 C s
176 1.935916 10 H s 42 1.688155 2 C pz
41 -1.619212 2 C py 58 -1.598860 2 C dzz
106 1.354910 4 C px 54 1.339211 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647383D+00
MO Center= -1.8D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.953572 2 C s 105 -2.838621 4 C s
55 2.743386 2 C dxz 176 2.573833 10 H s
156 2.197663 8 H s 109 2.003086 4 C s
54 -1.827630 2 C dxy 6 -1.662115 1 C s
107 -1.668190 4 C py 166 1.449251 9 H s
Vector 148 Occ=0.000000D+00 E= 3.669310D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.806650 2 C s 105 -3.298049 4 C s
39 2.854121 2 C s 6 2.581667 1 C s
14 -2.512965 1 C s 176 -2.473275 10 H s
107 -2.386550 4 C py 40 2.278432 2 C px
146 -1.918104 7 H s 166 -1.920615 9 H s
Vector 149 Occ=0.000000D+00 E= 3.693045D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.987920 8 H s 9 2.878094 1 C pz
166 2.783306 9 H s 28 -2.336743 1 C dyz
13 2.258516 1 C pz 176 2.114640 10 H s
57 2.022739 2 C dyz 39 1.901532 2 C s
43 1.842516 2 C s 105 -1.679415 4 C s
Vector 150 Occ=0.000000D+00 E= 3.712040D+00
MO Center= -8.0D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.136038 7 H s 43 2.798381 2 C s
8 -2.703142 1 C py 126 -2.610223 5 H s
166 -2.365112 9 H s 12 -1.946950 1 C py
55 1.625423 2 C dxz 25 1.557262 1 C dxy
109 -1.541817 4 C s 121 -1.374174 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736750D+00
MO Center= -2.7D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.973164 2 C s 14 -3.503920 1 C s
109 -3.063357 4 C s 101 2.947285 4 C s
136 -2.831895 6 H s 119 2.531811 4 C dxx
126 -2.163575 5 H s 176 -2.113931 10 H s
58 1.861260 2 C dzz 54 1.687592 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.806453D+00
MO Center= -1.3D+00, -5.7D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.435398 7 H s 120 -1.338642 4 C dxy
136 -1.330489 6 H s 54 -1.279340 2 C dxy
102 1.213978 4 C px 126 0.988153 5 H s
119 0.981425 4 C dxx 123 0.911741 4 C dyz
8 -0.831664 1 C py 27 -0.707276 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.850771D+00
MO Center= -5.6D-01, -1.0D+00, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.605954 6 H s 102 2.376854 4 C px
120 -2.041523 4 C dxy 146 1.758297 7 H s
123 1.703899 4 C dyz 119 1.591769 4 C dxx
126 1.596792 5 H s 39 -1.540799 2 C s
109 -1.452247 4 C s 104 -1.148344 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949262D+00
MO Center= -5.3D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.627284 2 C s 136 0.897718 6 H s
25 -0.839876 1 C dxy 176 -0.826200 10 H s
39 0.734753 2 C s 102 -0.737288 4 C px
119 -0.687282 4 C dxx 8 0.630058 1 C py
109 -0.556193 4 C s 132 -0.546093 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979123D+00
MO Center= -7.6D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.891038 1 C s 109 -1.595578 4 C s
11 -1.501665 1 C px 136 -1.253774 6 H s
105 1.225535 4 C s 157 -1.149972 8 H s
57 1.128671 2 C dyz 40 -1.113549 2 C px
176 1.102059 10 H s 46 1.064259 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006862D+00
MO Center= 7.2D-01, -1.8D+00, -1.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.000214 2 C s 39 1.542663 2 C s
10 -0.974810 1 C s 109 -0.977690 4 C s
80 -0.971304 3 Cl s 64 -0.886864 3 Cl s
141 0.836080 6 H pz 144 -0.739402 6 H pz
108 0.645620 4 C pz 127 -0.631158 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020575D+00
MO Center= 2.7D-01, -1.6D+00, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.710982 2 C s 14 -1.228999 1 C s
39 -0.973757 2 C s 80 -0.904709 3 Cl s
121 -0.884818 4 C dxz 44 -0.722545 2 C px
120 -0.606246 4 C dxy 136 -0.606410 6 H s
109 -0.551624 4 C s 131 0.550513 5 H pz
Vector 158 Occ=0.000000D+00 E= 4.043456D+00
MO Center= -6.9D-01, -6.2D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.193553 2 C pz 136 1.098641 6 H s
176 1.068362 10 H s 14 -0.913460 1 C s
105 -0.895874 4 C s 46 0.856013 2 C pz
39 0.843520 2 C s 177 0.842090 10 H s
64 -0.830966 3 Cl s 119 -0.825737 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.060996D+00
MO Center= -9.8D-01, -5.9D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.253665 1 C s 43 -2.157884 2 C s
11 -1.160553 1 C px 44 0.988453 2 C px
39 -0.873989 2 C s 126 -0.848222 5 H s
147 -0.851832 7 H s 105 0.818747 4 C s
6 0.805800 1 C s 64 0.800764 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098863D+00
MO Center= -3.1D-01, -6.8D-02, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.745105 2 C s 41 1.520408 2 C py
39 -1.478363 2 C s 105 1.215329 4 C s
40 1.057899 2 C px 14 -0.959873 1 C s
136 -0.934862 6 H s 166 0.831677 9 H s
64 -0.797821 3 Cl s 119 0.780453 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117254D+00
MO Center= -7.2D-01, -7.4D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.890523 2 C s 105 -1.280763 4 C s
43 -1.072309 2 C s 13 0.962710 1 C pz
14 0.948759 1 C s 107 -0.877441 4 C py
101 0.730075 4 C s 151 0.698794 7 H pz
154 -0.689574 7 H pz 35 -0.679143 2 C s
Vector 162 Occ=0.000000D+00 E= 4.136791D+00
MO Center= -1.8D-01, -1.2D-01, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.139250 4 C s 41 1.366657 2 C py
42 -1.039979 2 C pz 10 -1.026097 1 C s
39 -0.977416 2 C s 182 0.977542 10 H px
179 -0.932091 10 H px 40 -0.907677 2 C px
107 0.911319 4 C py 36 0.776583 2 C px
Vector 163 Occ=0.000000D+00 E= 4.150876D+00
MO Center= -1.4D+00, -3.7D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.121403 1 C py 41 -0.922848 2 C py
163 -0.830389 8 H py 160 0.817729 8 H py
28 0.777940 1 C dyz 43 0.758737 2 C s
13 0.729176 1 C pz 10 0.683495 1 C s
14 -0.677389 1 C s 40 0.664727 2 C px
Vector 164 Occ=0.000000D+00 E= 4.194236D+00
MO Center= -4.6D-01, -1.3D+00, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.998865 2 C s 105 -2.357004 4 C s
107 -1.508024 4 C py 10 -1.413457 1 C s
106 1.116841 4 C px 35 -0.938754 2 C s
12 0.923249 1 C py 41 -0.879464 2 C py
40 -0.741622 2 C px 101 0.739530 4 C s
Vector 165 Occ=0.000000D+00 E= 4.284910D+00
MO Center= -1.0D+00, -7.1D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.286459 1 C s 39 -2.133529 2 C s
105 2.052618 4 C s 11 1.437706 1 C px
126 -1.159831 5 H s 121 -1.068711 4 C dxz
40 -0.986768 2 C px 103 -0.868503 4 C py
64 -0.839736 3 Cl s 14 0.812297 1 C s
Vector 166 Occ=0.000000D+00 E= 4.304225D+00
MO Center= -7.1D-01, -6.4D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.683162 2 C s 39 2.979298 2 C s
136 2.204916 6 H s 109 -2.031490 4 C s
105 -2.011507 4 C s 64 -1.712067 3 Cl s
14 1.653815 1 C s 119 -1.448895 4 C dxx
126 1.286989 5 H s 121 1.231913 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568196D+00
MO Center= -2.7D-01, -6.9D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.292035 2 C s 64 3.497860 3 Cl s
80 -3.437350 3 Cl s 14 2.376197 1 C s
63 2.054024 3 Cl s 93 -1.403567 3 Cl dyy
95 -1.370632 3 Cl dzz 90 -1.327221 3 Cl dxx
62 -1.136633 3 Cl s 177 -1.084581 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607905D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.811259 3 Cl s 63 6.607513 3 Cl s
90 -4.187063 3 Cl dxx 93 -4.122031 3 Cl dyy
95 -4.109845 3 Cl dzz 43 -3.779841 2 C s
109 3.678749 4 C s 62 -3.568797 3 Cl s
84 -3.099219 3 Cl dxx 87 -3.109459 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837855D+00
MO Center= -2.1D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.684622 2 C s 36 -1.543052 2 C px
7 -1.349670 1 C px 80 -1.238811 3 Cl s
40 -1.068379 2 C px 64 0.967906 3 Cl s
39 -0.962226 2 C s 14 -0.931387 1 C s
24 -0.920802 1 C dxx 103 0.915869 4 C py
Vector 170 Occ=0.000000D+00 E= 4.970883D+00
MO Center= 5.4D-02, -9.1D-01, -4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.755930 2 C s 14 -1.829769 1 C s
103 -1.228397 4 C py 109 -1.145778 4 C s
37 -1.135490 2 C py 38 0.964139 2 C pz
56 0.968335 2 C dyy 101 -0.932848 4 C s
10 0.884090 1 C s 177 -0.871519 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998630D+00
MO Center= 2.0D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.131300 4 C px 102 1.068581 4 C px
137 1.059391 6 H s 46 -0.952610 2 C pz
139 0.867758 6 H px 138 0.751548 6 H s
9 0.714603 1 C pz 156 -0.716191 8 H s
127 -0.695730 5 H s 178 -0.671920 10 H s
Vector 172 Occ=0.000000D+00 E= 5.035162D+00
MO Center= -1.4D+00, -6.2D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.371499 4 C s 166 -1.285143 9 H s
22 1.120503 1 C dyz 126 1.072833 5 H s
8 -1.062863 1 C py 9 -1.049663 1 C pz
64 1.009545 3 Cl s 55 -0.786036 2 C dxz
176 -0.776341 10 H s 19 0.675518 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050765D+00
MO Center= -1.3D+00, -3.1D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.650877 2 C s 109 -2.126754 4 C s
146 -1.174724 7 H s 8 1.165546 1 C py
54 1.015900 2 C dxy 9 -0.976721 1 C pz
14 -0.874425 1 C s 39 -0.841972 2 C s
156 0.797508 8 H s 150 0.767497 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711391D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.033710 2 C s 101 5.377952 4 C s
43 -4.213949 2 C s 35 3.898707 2 C s
105 3.459379 4 C s 113 -2.350510 4 C dxx
116 -2.362138 4 C dyy 118 -2.345415 4 C dzz
50 -2.264585 2 C dyy 47 -2.238266 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794723D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.108972 1 C s 6 5.898964 1 C s
39 3.548866 2 C s 105 -3.161988 4 C s
18 -2.823330 1 C dxx 21 -2.818700 1 C dyy
23 -2.826525 1 C dzz 27 -2.276413 1 C dyy
24 -2.220102 1 C dxx 35 2.201577 2 C s
Vector 176 Occ=0.000000D+00 E= 8.840060D+00
MO Center= -1.9D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.585264 2 C s 105 -5.057531 4 C s
10 -4.731164 1 C s 101 -3.816030 4 C s
35 3.565514 2 C s 6 -2.878327 1 C s
52 -2.018222 2 C dzz 50 -1.987244 2 C dyy
58 -1.985730 2 C dzz 47 -1.958897 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441541D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022697 3 Cl s 63 4.805930 3 Cl s
61 -3.153941 3 Cl s 84 -2.579887 3 Cl dxx
87 -2.582735 3 Cl dyy 89 -2.582243 3 Cl dzz
90 -2.008456 3 Cl dxx 93 -1.994351 3 Cl dyy
95 -1.995216 3 Cl dzz 80 -1.476698 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613710D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.587065 3 Cl pz 67 2.564948 3 Cl pz
69 -2.294218 3 Cl py 66 -2.274367 3 Cl py
43 1.839131 2 C s 73 -1.844035 3 Cl pz
72 1.632322 3 Cl py 109 -1.177227 4 C s
76 1.010494 3 Cl pz 39 -0.893031 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615932D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.252048 3 Cl px 65 3.224677 3 Cl px
71 -2.318791 3 Cl px 74 1.270709 3 Cl px
69 -0.885411 3 Cl py 66 -0.878008 3 Cl py
70 -0.780004 3 Cl pz 67 -0.773526 3 Cl pz
72 0.632498 3 Cl py 77 -0.593774 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723093D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.505733 3 Cl py 69 2.502130 3 Cl py
67 2.225202 3 Cl pz 70 2.221728 3 Cl pz
39 1.993530 2 C s 72 -1.944148 3 Cl py
73 -1.729655 3 Cl pz 43 -1.402637 2 C s
75 1.405493 3 Cl py 76 1.259229 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463025D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.864904 4 C s 39 5.636574 2 C s
101 5.597015 4 C s 97 -3.946135 4 C s
43 -3.627883 2 C s 116 -2.398430 4 C dyy
118 -2.387945 4 C dzz 113 -2.363712 4 C dxx
14 2.322773 1 C s 96 2.241697 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496624D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316853 1 C s 6 5.389875 1 C s
2 -4.064967 1 C s 39 4.013967 2 C s
105 -3.328435 4 C s 18 -2.484413 1 C dxx
24 -2.490214 1 C dxx 21 -2.453415 1 C dyy
23 -2.464674 1 C dzz 27 -2.409132 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535740D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.085398 2 C s 10 -5.623687 1 C s
105 -4.767545 4 C s 35 3.914498 2 C s
31 -3.777249 2 C s 43 -3.542162 2 C s
58 -2.912380 2 C dzz 53 -2.775111 2 C dxx
56 -2.784085 2 C dyy 109 2.694716 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764378 3 Cl s
59 -1.555374 3 Cl s 64 1.153369 3 Cl s
63 1.091577 3 Cl s 62 0.778578 3 Cl s
84 -0.619326 3 Cl dxx 87 -0.619879 3 Cl dyy
89 -0.619779 3 Cl dzz 90 -0.455869 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.970 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.963 0.994 0.952 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.785 0.745 0.984 0.890
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.872 0.846 0.839 0.674 0.607 0.586 0.880 0.636 0.951 0.706
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.675 0.935 0.782 0.724 0.993 0.969 0.984 0.990 0.965 0.950
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.966 0.991 0.974 0.976 0.995 0.993 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.983 0.952 0.940 0.921 0.988 0.809 0.800 0.841 0.819 0.722
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.737 0.986 0.976 0.803 0.801 0.971 0.983 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.995 0.983 0.960 0.948 0.994 0.984 0.975 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.857 0.857
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 0.998 0.997 0.993 0.998 0.901 0.908 0.935 0.932 0.945
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.929 0.963 0.981 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.994 0.992 0.980 0.830 0.824 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.971 0.963 0.964 0.962 0.885 0.907 0.937
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.839 0.910 0.978 0.959 0.944 0.934 0.861 0.885 0.982 0.963
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.968 0.994 0.992 0.986 0.734 0.991 0.762 0.958 0.990 0.948
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.924 0.983 0.979 0.971 0.747 0.746 0.968 0.979 0.977 0.721
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.722 0.939 0.953 0.957 0.934 0.933 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
center of mass
--------------
x = 0.02062521 y = 0.07242424 z = 0.21129911
moments of inertia (a.u.)
------------------
377.048389946072 -38.940838632213 -86.923674679081
-38.940838632213 305.170710540184 -111.127720422478
-86.923674679081 -111.127720422478 466.625508246304
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298304 0.967160 1.939161 -3.204625
1 0 1 0 -0.622287 2.281231 -0.235759 -2.667759
1 0 0 1 -0.547107 -2.529321 -2.744759 4.726973
2 2 0 0 -23.807348 -74.218209 -72.461291 122.872152
2 1 1 0 -0.604065 -7.539547 -9.810808 16.746290
2 1 0 1 -0.429059 -23.682144 -23.459777 46.712862
2 0 2 0 -24.807144 -93.055487 -82.703850 150.952193
2 0 1 1 -0.939613 -28.859103 -26.647522 54.567012
2 0 0 2 -24.577058 -45.093553 -43.007480 63.523975
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942616 -0.579439 -1.036269 0.000026 -0.000508 0.000161
2 C -0.083312 -0.565089 -0.965357 -0.000310 0.000125 -0.000021
3 Cl 0.928119 1.842233 1.398556 0.000003 0.000042 -0.000029
4 C 1.054568 -2.986346 -0.255200 0.000283 0.000147 -0.000312
5 H 0.071975 -4.208950 1.051234 -0.000091 -0.000061 0.000076
6 H 3.008277 -3.377680 -0.682213 -0.000050 -0.000172 0.000100
7 H -3.674283 1.291192 -1.475005 0.000083 0.000048 -0.000025
8 H -3.695843 -1.170966 0.786386 0.000005 0.000199 -0.000026
9 H -3.582014 -1.904189 -2.481212 0.000020 0.000125 -0.000035
10 H 0.717396 0.170117 -2.706719 0.000030 0.000056 0.000111
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.80 |
----------------------------------------
| WALL | 0.06 | 35.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -578.04846695 -3.7D-06 0.00016 0.00006 0.00500 0.01309 5385.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51356 -0.00013
2 Stretch 1 7 1.08798 0.00002
3 Stretch 1 8 1.08956 -0.00008
4 Stretch 1 9 1.09114 -0.00006
5 Stretch 2 3 1.86390 0.00001
6 Stretch 2 4 1.46474 0.00010
7 Stretch 2 10 1.08630 -0.00006
8 Stretch 4 5 1.08022 0.00013
9 Stretch 4 6 1.07834 -0.00004
10 Bend 1 2 3 107.88639 -0.00001
11 Bend 1 2 4 114.38908 -0.00004
12 Bend 1 2 10 111.75860 0.00004
13 Bend 2 1 7 110.88437 -0.00010
14 Bend 2 1 8 110.19438 0.00004
15 Bend 2 1 9 109.30466 0.00002
16 Bend 2 4 5 119.35561 -0.00009
17 Bend 2 4 6 120.55456 0.00016
18 Bend 3 2 4 107.91574 0.00005
19 Bend 3 2 10 102.27060 -0.00004
20 Bend 4 2 10 111.75134 -0.00000
21 Bend 5 4 6 118.72380 -0.00006
22 Bend 7 1 8 108.66946 -0.00000
23 Bend 7 1 9 108.94489 0.00001
24 Bend 8 1 9 108.80314 0.00004
25 Torsion 1 2 4 5 -32.32932 0.00001
26 Torsion 1 2 4 6 161.18081 0.00001
27 Torsion 3 2 1 7 56.87232 -0.00001
28 Torsion 3 2 1 8 -63.48555 0.00003
29 Torsion 3 2 1 9 176.99424 -0.00005
30 Torsion 3 2 4 5 87.73603 0.00001
31 Torsion 3 2 4 6 -78.75383 0.00000
32 Torsion 4 2 1 7 176.95405 0.00002
33 Torsion 4 2 1 8 56.59618 0.00006
34 Torsion 4 2 1 9 -62.92403 -0.00002
35 Torsion 5 4 2 10 -160.58091 -0.00000
36 Torsion 6 4 2 10 32.92923 -0.00001
37 Torsion 7 1 2 10 -54.79804 0.00002
38 Torsion 8 1 2 10 -175.15591 0.00006
39 Torsion 9 1 2 10 65.32387 -0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5383.0
Time prior to 1st pass: 5383.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484585077 -7.34D+02 2.39D-05 1.34D-05 5405.5
2.33D-05 1.12D-05
d= 0,ls=0.0,diis 2 -578.0484681525 -9.64D-06 5.60D-06 3.84D-07 5427.9
5.31D-06 5.14D-07
d= 0,ls=0.0,diis 3 -578.0484688760 -7.23D-07 3.63D-06 4.12D-08 5450.3
3.21D-06 8.41D-08
Total DFT energy = -578.048468875963
One electron energy = -1102.674865541304
Coulomb energy = 415.186011089914
Exchange-Corr. energy = -46.664283531018
Nuclear repulsion energy = 156.104669106446
Numeric. integr. density = 40.999991024906
Total iterative time = 67.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026533D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061576D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453159 2 C s
39 0.072696 2 C s 43 -0.026943 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056968D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453599 4 C s
105 0.048906 4 C s 101 0.031533 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054753D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453584 1 C s
10 0.052626 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794938D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521164D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940634 3 Cl py 67 0.764106 3 Cl pz
65 0.254848 3 Cl px 69 0.255013 3 Cl py
70 0.207155 3 Cl pz 68 0.069096 3 Cl px
72 0.034731 3 Cl py 73 0.028488 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513670D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.740882 3 Cl py 65 0.736937 3 Cl px
67 0.665767 3 Cl pz 69 -0.200749 3 Cl py
68 0.199682 3 Cl px 70 0.180397 3 Cl pz
71 0.026631 3 Cl px 72 -0.026529 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513287D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962843 3 Cl px 67 -0.712211 3 Cl pz
66 0.317704 3 Cl py 68 0.260888 3 Cl px
70 -0.192974 3 Cl pz 69 0.086086 3 Cl py
71 0.034701 3 Cl px 73 -0.025696 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651000D-01
MO Center= 8.2D-02, 6.4D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423395 3 Cl s 35 0.312193 2 C s
62 -0.247433 3 Cl s 101 0.169530 4 C s
6 0.149384 1 C s 64 0.136766 3 Cl s
61 -0.128717 3 Cl s 31 -0.109176 2 C s
105 0.091270 4 C s 80 0.088904 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581451D-01
MO Center= -6.3D-04, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500737 3 Cl s 62 -0.291887 3 Cl s
6 -0.215063 1 C s 101 -0.205753 4 C s
64 0.195405 3 Cl s 35 -0.165593 2 C s
61 -0.152142 3 Cl s 105 -0.100488 4 C s
109 -0.098432 4 C s 43 0.089669 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966189D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340812 4 C s 6 0.334525 1 C s
105 -0.166791 4 C s 10 0.129342 1 C s
2 -0.118638 1 C s 97 0.118619 4 C s
36 -0.098400 2 C px 1 -0.077474 1 C s
96 0.076625 4 C s 146 0.069651 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740848D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336459 2 C s 101 -0.207360 4 C s
6 -0.159053 1 C s 63 -0.156785 3 Cl s
176 0.116705 10 H s 105 -0.112344 4 C s
175 0.111407 10 H s 31 -0.102455 2 C s
64 -0.097013 3 Cl s 103 0.096206 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647246D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194574 2 C s 102 0.184770 4 C px
136 0.156016 6 H s 38 -0.148690 2 C pz
98 0.128280 4 C px 135 0.115495 6 H s
42 -0.108874 2 C pz 9 -0.100178 1 C pz
34 -0.097444 2 C pz 176 0.096176 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233311D-01
MO Center= -6.5D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179301 1 C py 37 0.156052 2 C py
166 -0.152622 9 H s 64 -0.148933 3 Cl s
76 -0.137759 3 Cl pz 75 -0.123707 3 Cl py
4 0.122595 1 C py 74 -0.116947 3 Cl px
165 -0.114606 9 H s 12 0.113757 1 C py
Vector 15 Occ=1.000000D+00 E=-5.110131D-01
MO Center= -2.5D-01, -9.3D-01, -9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186127 4 C py 126 -0.164837 5 H s
36 0.142273 2 C px 156 0.135840 8 H s
99 0.126074 4 C py 7 -0.122759 1 C px
75 -0.122825 3 Cl py 125 -0.122318 5 H s
9 0.112048 1 C pz 38 0.110502 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568950D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181992 2 C px 7 0.169287 1 C px
75 0.155722 3 Cl py 40 -0.141793 2 C px
102 0.123882 4 C px 104 -0.123928 4 C pz
9 0.121904 1 C pz 76 0.120429 3 Cl pz
136 0.117806 6 H s 32 -0.116981 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471682D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170349 1 C py 156 -0.165433 8 H s
43 -0.159838 2 C s 76 0.151577 3 Cl pz
146 0.142988 7 H s 12 0.140146 1 C py
9 -0.135846 1 C pz 37 -0.135972 2 C py
155 -0.122726 8 H s 103 0.122009 4 C py
Vector 18 Occ=1.000000D+00 E=-4.364584D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214689 3 Cl py 166 -0.147525 9 H s
66 -0.137687 3 Cl py 8 0.135099 1 C py
102 -0.134913 4 C px 9 0.132898 1 C pz
38 -0.117586 2 C pz 76 0.114583 3 Cl pz
42 -0.111161 2 C pz 78 0.111039 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654873D-01
MO Center= 3.9D-01, 6.8D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.313772 3 Cl pz 74 0.310023 3 Cl px
75 -0.280930 3 Cl py 77 0.209908 3 Cl px
79 0.205466 3 Cl pz 78 -0.204286 3 Cl py
67 -0.193627 3 Cl pz 65 -0.190727 3 Cl px
66 0.172705 3 Cl py 43 -0.148790 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583351D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421187 3 Cl px 76 -0.294781 3 Cl pz
77 0.290682 3 Cl px 65 -0.258874 3 Cl px
79 -0.207683 3 Cl pz 71 0.197396 3 Cl px
67 0.180524 3 Cl pz 73 -0.137488 3 Cl pz
75 0.137591 3 Cl py 176 -0.132848 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863093D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.331082 4 C pz 104 0.301476 4 C pz
75 0.275111 3 Cl py 43 0.246998 2 C s
107 0.207074 4 C py 80 -0.198671 3 Cl s
100 0.197042 4 C pz 78 0.194753 3 Cl py
103 0.188010 4 C py 66 -0.163122 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.173470D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.007471 1 C s 109 3.010623 4 C s
43 -1.837320 2 C s 178 -1.608165 10 H s
168 -1.543465 9 H s 128 -1.176617 5 H s
138 -1.111842 6 H s 44 0.988470 2 C px
148 -0.861572 7 H s 46 -0.835892 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.334196D-02
MO Center= -4.7D-01, -1.1D+00, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189930 2 C s 14 -4.333709 1 C s
178 -3.236663 10 H s 128 2.172932 5 H s
158 1.485547 8 H s 109 -1.358644 4 C s
138 -1.112185 6 H s 110 0.836591 4 C px
80 -0.756315 3 Cl s 45 0.732877 2 C py
Vector 24 Occ=0.000000D+00 E= 1.561354D-02
MO Center= 1.5D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.199733 1 C s 109 -2.992554 4 C s
138 2.962084 6 H s 148 -1.913832 7 H s
128 1.505032 5 H s 110 -1.008779 4 C px
178 -0.927652 10 H s 168 -0.829145 9 H s
43 -0.754658 2 C s 158 -0.750180 8 H s
Vector 25 Occ=0.000000D+00 E= 3.115024D-02
MO Center= -2.1D+00, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.628984 9 H s 148 -2.407704 7 H s
158 -2.281148 8 H s 43 1.869228 2 C s
14 -1.306837 1 C s 16 1.220865 1 C py
17 1.178729 1 C pz 80 -0.715739 3 Cl s
15 -0.489497 1 C px 44 -0.445494 2 C px
Vector 26 Occ=0.000000D+00 E= 3.896169D-02
MO Center= -5.3D-02, -8.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.547600 2 C s 14 -4.651551 1 C s
138 4.649899 6 H s 128 -3.915697 5 H s
178 -3.818896 10 H s 109 -3.363444 4 C s
110 -2.149637 4 C px 148 2.114159 7 H s
112 1.610129 4 C pz 80 -1.598893 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.800387D-02
MO Center= -3.9D-01, 8.7D-02, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.684484 2 C s 80 -3.954095 3 Cl s
128 3.945619 5 H s 138 -3.559231 6 H s
158 -3.343666 8 H s 46 3.030704 2 C pz
109 -2.689647 4 C s 148 2.688137 7 H s
110 2.631393 4 C px 14 1.892211 1 C s
Vector 28 Occ=0.000000D+00 E= 4.909019D-02
MO Center= -3.0D-01, 3.0D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.070358 4 C s 43 7.027789 2 C s
148 3.435412 7 H s 158 -3.412114 8 H s
14 -2.937058 1 C s 80 2.843583 3 Cl s
45 -2.356408 2 C py 128 2.336535 5 H s
110 1.884488 4 C px 44 -1.370813 2 C px
Vector 29 Occ=0.000000D+00 E= 7.376209D-02
MO Center= 3.1D-01, -3.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.830159 2 C s 109 -10.184752 4 C s
14 -8.251907 1 C s 168 -3.920724 9 H s
178 3.887525 10 H s 46 3.437234 2 C pz
15 -3.175056 1 C px 45 -3.051606 2 C py
111 -2.745325 4 C py 44 -2.391547 2 C px
Vector 30 Occ=0.000000D+00 E= 8.738930D-02
MO Center= -5.7D-01, -3.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.090187 4 C s 45 4.619229 2 C py
43 -3.486378 2 C s 80 -2.726430 3 Cl s
111 2.625019 4 C py 158 -2.633666 8 H s
16 -2.304663 1 C py 128 1.422029 5 H s
15 -1.255900 1 C px 44 -1.227100 2 C px
Vector 31 Occ=0.000000D+00 E= 8.982438D-02
MO Center= -5.8D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.738694 2 C s 14 -11.786083 1 C s
109 -6.785616 4 C s 44 -4.969436 2 C px
15 -4.573967 1 C px 178 2.409318 10 H s
110 2.025801 4 C px 80 -1.979181 3 Cl s
148 -1.988974 7 H s 45 -1.924124 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055122D-01
MO Center= -2.2D-01, 1.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.958145 2 C s 109 -11.436035 4 C s
14 -5.598516 1 C s 45 -4.845559 2 C py
111 -3.760092 4 C py 168 3.157707 9 H s
17 2.650045 1 C pz 15 -2.516839 1 C px
138 -2.495420 6 H s 158 -2.458337 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105365D-01
MO Center= 2.3D-01, -3.4D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.879351 2 C s 14 -4.095078 1 C s
128 -3.495373 5 H s 111 -2.610024 4 C py
158 2.555894 8 H s 44 -2.395658 2 C px
80 -2.121100 3 Cl s 45 1.443282 2 C py
46 1.304490 2 C pz 110 1.300095 4 C px
Vector 34 Occ=0.000000D+00 E= 1.254874D-01
MO Center= -3.8D-01, -1.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.400578 4 C s 14 -12.684497 1 C s
43 -11.631282 2 C s 44 -8.686417 2 C px
46 -7.475513 2 C pz 45 6.994088 2 C py
111 5.230237 4 C py 80 5.178007 3 Cl s
15 -4.868895 1 C px 158 -4.852010 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289491D-01
MO Center= 7.0D-01, -4.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.189487 1 C s 44 9.353247 2 C px
109 -7.191211 4 C s 111 -4.021313 4 C py
112 3.417368 4 C pz 128 -3.340449 5 H s
15 3.296467 1 C px 178 -2.572999 10 H s
81 -1.969698 3 Cl px 46 -1.698394 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.296204D-01
MO Center= -3.6D-01, -1.4D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.584349 1 C s 43 -11.970381 2 C s
44 5.008729 2 C px 80 4.415619 3 Cl s
15 3.562061 1 C px 46 -3.273954 2 C pz
111 -2.934132 4 C py 128 -2.833204 5 H s
45 -2.141984 2 C py 82 -1.710026 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323234D-01
MO Center= 1.0D-01, -1.7D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.911130 2 C s 80 -10.475970 3 Cl s
14 -6.535833 1 C s 46 5.697917 2 C pz
109 -4.695445 4 C s 45 4.247784 2 C py
15 -3.509571 1 C px 83 3.253417 3 Cl pz
17 -2.620666 1 C pz 111 -2.047831 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368311D-01
MO Center= -4.0D-01, -7.3D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.667264 2 C px 109 -3.928383 4 C s
168 3.831543 9 H s 111 -3.481831 4 C py
128 -3.475254 5 H s 15 3.235207 1 C px
43 -2.678303 2 C s 105 2.090184 4 C s
110 -1.683863 4 C px 82 -1.643953 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.488173D-01
MO Center= -3.4D-01, -6.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.354232 2 C s 14 -9.894446 1 C s
110 5.396079 4 C px 138 -5.064549 6 H s
178 -4.296408 10 H s 148 4.099039 7 H s
109 -3.421624 4 C s 158 3.088106 8 H s
128 2.655961 5 H s 16 -2.369944 1 C py
Vector 40 Occ=0.000000D+00 E= 1.517029D-01
MO Center= -2.0D-01, -5.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.288988 1 C s 109 -6.536149 4 C s
46 5.048943 2 C pz 138 -4.933755 6 H s
148 4.862222 7 H s 178 4.734883 10 H s
110 4.655230 4 C px 16 -4.434878 1 C py
111 -4.108725 4 C py 15 3.326393 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619698D-01
MO Center= 5.8D-01, -9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.392023 4 C s 14 -13.992168 1 C s
44 -7.814250 2 C px 46 5.175852 2 C pz
178 5.031962 10 H s 138 -4.666603 6 H s
15 -3.808731 1 C px 112 -3.209516 4 C pz
111 3.123946 4 C py 105 -3.077584 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692441D-01
MO Center= -5.6D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.159695 2 C s 14 -24.775267 1 C s
138 8.024233 6 H s 128 -7.658231 5 H s
109 -6.794414 4 C s 110 -6.710995 4 C px
15 -5.163093 1 C px 112 4.967896 4 C pz
178 -4.734473 10 H s 46 -2.737632 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.835873D-01
MO Center= -1.1D+00, -8.0D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.004685 2 C s 109 -27.008529 4 C s
14 -9.158207 1 C s 110 7.288368 4 C px
45 -6.779765 2 C py 148 6.536523 7 H s
46 6.460503 2 C pz 16 -4.959645 1 C py
111 -4.750609 4 C py 128 4.583018 5 H s
Vector 44 Occ=0.000000D+00 E= 1.844325D-01
MO Center= -7.7D-01, -7.1D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.892503 2 C s 14 -15.657511 1 C s
109 -14.953054 4 C s 80 -10.457886 3 Cl s
44 -6.616411 2 C px 158 -6.053686 8 H s
168 5.891794 9 H s 110 4.999022 4 C px
17 4.900390 1 C pz 46 4.562802 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.161013D-01
MO Center= -8.5D-01, -3.6D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.404465 4 C s 43 -8.100651 2 C s
45 5.762608 2 C py 178 -4.151088 10 H s
14 3.768957 1 C s 46 -3.713691 2 C pz
111 3.071097 4 C py 147 -2.582111 7 H s
158 -2.221080 8 H s 177 -2.092753 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305715D-01
MO Center= -7.7D-01, -8.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.085552 2 C s 14 -15.097983 1 C s
44 -7.817113 2 C px 15 -3.860143 1 C px
80 -3.751104 3 Cl s 110 3.179925 4 C px
127 3.143773 5 H s 128 2.534856 5 H s
45 2.509892 2 C py 109 -2.460424 4 C s
Vector 47 Occ=0.000000D+00 E= 2.383217D-01
MO Center= -6.5D-01, -1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.072903 4 C s 43 -18.423792 2 C s
80 -11.529064 3 Cl s 45 9.027300 2 C py
14 7.395876 1 C s 110 -5.478962 4 C px
111 4.468970 4 C py 16 3.030284 1 C py
64 2.921809 3 Cl s 147 -2.927176 7 H s
Vector 48 Occ=0.000000D+00 E= 2.498592D-01
MO Center= 1.8D-01, -3.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.141550 2 C s 80 -19.459055 3 Cl s
14 -9.371492 1 C s 46 7.994768 2 C pz
82 4.325428 3 Cl py 137 -3.694048 6 H s
138 -3.518762 6 H s 110 3.490295 4 C px
83 3.396050 3 Cl pz 10 -3.007213 1 C s
Vector 49 Occ=0.000000D+00 E= 2.840599D-01
MO Center= 2.4D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.571154 2 C s 109 -9.496150 4 C s
14 -8.283213 1 C s 44 5.079531 2 C px
110 -4.894286 4 C px 177 -4.078850 10 H s
112 4.018056 4 C pz 128 -3.688667 5 H s
138 3.676028 6 H s 111 -3.566882 4 C py
Vector 50 Occ=0.000000D+00 E= 2.985885D-01
MO Center= -8.4D-01, -2.7D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.421652 1 C s 43 -19.217986 2 C s
10 9.529100 1 C s 109 8.810931 4 C s
39 -8.138695 2 C s 178 4.274686 10 H s
147 -4.061323 7 H s 148 -3.906275 7 H s
157 -3.627426 8 H s 105 3.023294 4 C s
Vector 51 Occ=0.000000D+00 E= 3.045468D-01
MO Center= 1.0D-02, -7.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.254868 1 C s 43 -8.793931 2 C s
110 6.633925 4 C px 109 -6.467871 4 C s
46 5.163629 2 C pz 138 -4.866672 6 H s
15 4.808689 1 C px 39 -3.978669 2 C s
178 3.860639 10 H s 45 -3.838550 2 C py
Vector 52 Occ=0.000000D+00 E= 3.373074D-01
MO Center= -6.9D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.272334 2 C s 109 -24.785548 4 C s
80 -18.484454 3 Cl s 46 7.981041 2 C pz
157 -5.752904 8 H s 177 -5.430519 10 H s
111 -5.170277 4 C py 14 5.111278 1 C s
110 4.734731 4 C px 167 -3.969568 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155069D-01
MO Center= -5.9D-01, -4.5D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.103711 4 C s 10 -5.778269 1 C s
14 -3.474702 1 C s 167 2.497532 9 H s
101 -2.437713 4 C s 44 -2.192482 2 C px
6 2.066225 1 C s 16 1.688602 1 C py
168 1.675217 9 H s 39 -1.622740 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216543D-01
MO Center= 1.7D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.070582 2 C s 109 -6.535517 4 C s
14 -6.110959 1 C s 105 -5.514727 4 C s
10 -4.655753 1 C s 80 -4.671803 3 Cl s
46 2.617515 2 C pz 39 -2.604143 2 C s
45 -2.437069 2 C py 82 2.082296 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.409123D-01
MO Center= -4.9D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.802437 2 C s 109 -6.273199 4 C s
46 5.082305 2 C pz 105 -3.986474 4 C s
10 -3.787412 1 C s 178 3.648430 10 H s
110 3.487316 4 C px 44 -3.353363 2 C px
39 3.306611 2 C s 80 -2.916092 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.473515D-01
MO Center= -3.1D-01, -8.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.359715 1 C s 43 4.641667 2 C s
128 4.234742 5 H s 110 3.878884 4 C px
80 -3.793906 3 Cl s 138 -3.564928 6 H s
147 -2.970383 7 H s 112 -2.751393 4 C pz
14 2.307866 1 C s 137 -2.280972 6 H s
Vector 57 Occ=0.000000D+00 E= 4.543920D-01
MO Center= 3.3D-01, -2.5D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.243232 4 C s 43 -9.228871 2 C s
105 -4.483578 4 C s 39 3.928741 2 C s
64 -3.097105 3 Cl s 45 2.947307 2 C py
14 2.331979 1 C s 111 2.112871 4 C py
148 -2.068833 7 H s 10 2.023258 1 C s
Vector 58 Occ=0.000000D+00 E= 4.779128D-01
MO Center= -1.2D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.242350 4 C s 39 -6.077875 2 C s
10 5.796872 1 C s 43 -3.799444 2 C s
64 2.867303 3 Cl s 14 -2.773895 1 C s
109 -2.511996 4 C s 17 -2.068279 1 C pz
46 2.061391 2 C pz 128 1.954064 5 H s
Vector 59 Occ=0.000000D+00 E= 4.920880D-01
MO Center= 9.6D-02, 1.2D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.877070 4 C s 10 6.117278 1 C s
43 -4.205740 2 C s 80 3.102977 3 Cl s
14 -2.759223 1 C s 39 -2.477207 2 C s
137 -1.806843 6 H s 6 -1.756644 1 C s
16 -1.674685 1 C py 44 -1.665650 2 C px
Vector 60 Occ=0.000000D+00 E= 4.960111D-01
MO Center= 2.0D-01, 8.0D-01, 5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.762205 1 C s 39 -4.661405 2 C s
14 -4.468184 1 C s 44 -2.827334 2 C px
43 1.947166 2 C s 15 -1.876121 1 C px
77 1.737018 3 Cl px 6 -1.400669 1 C s
138 1.342704 6 H s 35 1.325675 2 C s
Vector 61 Occ=0.000000D+00 E= 5.069068D-01
MO Center= -2.3D-01, 1.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.599940 2 C s 14 -10.040163 1 C s
39 -8.056835 2 C s 10 7.816981 1 C s
109 -7.384480 4 C s 46 7.166515 2 C pz
80 -5.026149 3 Cl s 44 -4.127003 2 C px
178 4.035534 10 H s 45 -2.604478 2 C py
Vector 62 Occ=0.000000D+00 E= 5.196670D-01
MO Center= 3.1D-02, -2.8D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.242862 2 C s 14 -12.924397 1 C s
80 -6.489457 3 Cl s 105 -4.519484 4 C s
44 -3.201717 2 C px 15 -2.650255 1 C px
10 2.046682 1 C s 177 -2.028823 10 H s
40 1.919477 2 C px 64 1.796462 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.280317D-01
MO Center= 2.5D-01, -5.0D-01, 4.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.700655 2 C s 39 9.578181 2 C s
109 6.342942 4 C s 14 -3.573271 1 C s
105 -3.409688 4 C s 45 2.844266 2 C py
46 -2.839165 2 C pz 111 2.723313 4 C py
35 -2.530029 2 C s 44 -2.338646 2 C px
Vector 64 Occ=0.000000D+00 E= 5.462674D-01
MO Center= 2.4D-02, -8.8D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.006704 4 C s 109 -3.926388 4 C s
43 3.144533 2 C s 138 2.792733 6 H s
46 -1.924296 2 C pz 101 -1.873779 4 C s
168 1.835473 9 H s 110 -1.803134 4 C px
14 -1.713828 1 C s 112 1.695208 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542981D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.544362 2 C s 10 -7.370601 1 C s
14 3.739823 1 C s 177 -3.284148 10 H s
35 -3.142211 2 C s 6 2.103240 1 C s
158 -2.047545 8 H s 80 -1.990994 3 Cl s
53 -1.896228 2 C dxx 56 -1.886209 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.679161D-01
MO Center= -3.0D-01, -6.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.458290 4 C s 80 6.249711 3 Cl s
14 -5.591317 1 C s 10 -5.310583 1 C s
127 3.007704 5 H s 64 -2.956417 3 Cl s
167 2.394251 9 H s 46 -2.273397 2 C pz
137 2.123929 6 H s 15 -1.916993 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762398D-01
MO Center= -7.3D-01, -8.3D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.746926 2 C s 39 -7.062132 2 C s
14 -5.946649 1 C s 80 -3.677783 3 Cl s
105 3.563645 4 C s 109 -3.185385 4 C s
167 2.688231 9 H s 10 -2.500858 1 C s
110 2.416774 4 C px 46 2.015163 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.843899D-01
MO Center= -1.8D-01, -7.7D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.769163 1 C s 43 3.693528 2 C s
105 -3.610747 4 C s 137 2.276560 6 H s
128 -2.247104 5 H s 147 -2.148834 7 H s
14 -2.069155 1 C s 6 -1.993869 1 C s
168 1.976318 9 H s 112 1.820423 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.955296D-01
MO Center= -8.2D-01, -1.6D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.403475 2 C s 14 -6.419880 1 C s
105 -3.961820 4 C s 10 -3.188388 1 C s
147 3.156024 7 H s 12 -2.606124 1 C py
148 -2.564908 7 H s 44 -2.325269 2 C px
15 -2.199840 1 C px 40 1.996181 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115405D-01
MO Center= -6.4D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.083772 2 C s 80 -6.199701 3 Cl s
14 5.819419 1 C s 44 3.814455 2 C px
157 -2.545723 8 H s 11 -2.501118 1 C px
158 2.488544 8 H s 13 2.474198 1 C pz
15 2.480201 1 C px 109 2.418881 4 C s
Vector 71 Occ=0.000000D+00 E= 6.170768D-01
MO Center= -8.2D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.565166 2 C s 105 -4.731318 4 C s
43 3.332568 2 C s 109 -3.266097 4 C s
11 -2.407327 1 C px 157 -2.383588 8 H s
12 -1.742483 1 C py 127 1.601141 5 H s
110 1.546213 4 C px 41 -1.536548 2 C py
Vector 72 Occ=0.000000D+00 E= 6.189376D-01
MO Center= -3.0D-01, -3.8D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.545513 2 C s 109 -9.225620 4 C s
64 -3.700180 3 Cl s 10 -3.521647 1 C s
39 3.515933 2 C s 14 -2.710123 1 C s
110 2.632069 4 C px 167 -2.505451 9 H s
46 2.258450 2 C pz 45 -1.919061 2 C py
Vector 73 Occ=0.000000D+00 E= 6.360149D-01
MO Center= 6.9D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.307987 2 C s 14 -15.883777 1 C s
39 12.237711 2 C s 109 -10.301530 4 C s
10 -6.672452 1 C s 177 -6.033191 10 H s
64 -5.425393 3 Cl s 105 -4.036178 4 C s
15 -2.831546 1 C px 178 -2.682667 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620640D-01
MO Center= 2.5D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.622225 2 C s 109 -10.168135 4 C s
10 6.472701 1 C s 110 5.176013 4 C px
46 4.825276 2 C pz 137 -4.032143 6 H s
64 -3.733402 3 Cl s 39 -3.607272 2 C s
80 -3.601022 3 Cl s 44 -3.516613 2 C px
Vector 75 Occ=0.000000D+00 E= 6.704127D-01
MO Center= -4.6D-01, -4.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.959182 4 C s 14 -8.490596 1 C s
43 -7.803315 2 C s 10 -7.492355 1 C s
64 7.028936 3 Cl s 157 3.957623 8 H s
167 3.252079 9 H s 45 3.157557 2 C py
177 2.773515 10 H s 63 -2.488146 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.966405D-01
MO Center= 2.9D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.403570 4 C s 39 9.559205 2 C s
80 -9.477314 3 Cl s 109 8.640797 4 C s
10 4.969205 1 C s 45 4.725151 2 C py
107 -4.610457 4 C py 41 -4.424336 2 C py
43 4.141583 2 C s 40 2.947288 2 C px
Vector 77 Occ=0.000000D+00 E= 7.330872D-01
MO Center= -2.3D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.968834 2 C s 109 -12.752117 4 C s
39 -11.030637 2 C s 80 -10.000986 3 Cl s
105 5.414653 4 C s 46 4.473592 2 C pz
64 4.294169 3 Cl s 35 3.880678 2 C s
14 3.659475 1 C s 111 -3.189514 4 C py
Vector 78 Occ=0.000000D+00 E= 7.417723D-01
MO Center= -5.4D-01, -5.7D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.920006 2 C s 39 -14.785680 2 C s
14 -11.389787 1 C s 10 11.089650 1 C s
109 -6.904281 4 C s 40 4.649045 2 C px
35 3.852499 2 C s 11 3.399250 1 C px
44 -2.721261 2 C px 15 -2.546045 1 C px
Vector 79 Occ=0.000000D+00 E= 7.946145D-01
MO Center= -1.5D-01, -4.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.916213 2 C s 39 10.840284 2 C s
14 8.708257 1 C s 10 -5.228680 1 C s
105 -3.817850 4 C s 35 -3.037885 2 C s
80 2.701268 3 Cl s 109 2.102616 4 C s
11 -2.040568 1 C px 15 1.895302 1 C px
Vector 80 Occ=0.000000D+00 E= 8.110832D-01
MO Center= -3.5D-01, -6.5D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.545990 1 C s 39 3.364069 2 C s
106 -2.352919 4 C px 109 2.302832 4 C s
105 -2.250984 4 C s 12 2.042425 1 C py
43 -2.021279 2 C s 136 1.865836 6 H s
147 -1.662165 7 H s 40 1.552051 2 C px
Vector 81 Occ=0.000000D+00 E= 8.507783D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.471942 1 C s 14 -4.598338 1 C s
39 -4.238661 2 C s 105 -2.950404 4 C s
43 2.249876 2 C s 64 2.054164 3 Cl s
109 1.786687 4 C s 6 -1.745379 1 C s
11 1.487101 1 C px 110 -1.434298 4 C px
Vector 82 Occ=0.000000D+00 E= 8.712333D-01
MO Center= 1.6D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.883274 2 C s 64 7.606175 3 Cl s
39 -5.801463 2 C s 80 -4.890621 3 Cl s
63 -2.842155 3 Cl s 105 -2.553417 4 C s
10 1.936224 1 C s 90 -1.785264 3 Cl dxx
93 -1.510859 3 Cl dyy 35 1.478075 2 C s
Vector 83 Occ=0.000000D+00 E= 9.117907D-01
MO Center= -4.3D-01, -6.7D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.737157 2 C s 80 -1.960079 3 Cl s
109 -1.747824 4 C s 40 -1.482745 2 C px
106 1.469476 4 C px 136 -1.439546 6 H s
44 1.344867 2 C px 41 1.239637 2 C py
42 -1.147142 2 C pz 128 -1.006161 5 H s
Vector 84 Occ=0.000000D+00 E= 9.602544D-01
MO Center= -1.4D-01, -1.2D+00, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.638439 4 C px 39 2.227684 2 C s
40 -1.588540 2 C px 43 -1.571945 2 C s
42 1.470587 2 C pz 136 -1.265809 6 H s
14 1.228373 1 C s 108 -1.178577 4 C pz
110 -1.053487 4 C px 126 1.054695 5 H s
Vector 85 Occ=0.000000D+00 E= 9.725704D-01
MO Center= 1.5D-01, -1.0D+00, -6.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.837687 2 C s 109 -6.260497 4 C s
10 -4.987599 1 C s 105 3.973370 4 C s
64 3.558817 3 Cl s 39 -3.170239 2 C s
42 -2.568589 2 C pz 80 -2.344536 3 Cl s
40 -1.774055 2 C px 6 1.578943 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011205D+00
MO Center= -5.0D-01, -4.3D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.528028 2 C s 42 4.336185 2 C pz
40 -3.174509 2 C px 41 -3.107725 2 C py
105 -3.113816 4 C s 176 2.522683 10 H s
106 2.181066 4 C px 177 2.041791 10 H s
43 -2.008909 2 C s 13 -1.749444 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042174D+00
MO Center= -4.1D-01, -7.4D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.829766 2 C s 43 -3.703342 2 C s
105 -3.040549 4 C s 10 -3.017038 1 C s
14 2.565602 1 C s 46 -2.310040 2 C pz
64 2.175014 3 Cl s 109 1.818194 4 C s
41 -1.795851 2 C py 110 -1.635899 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059720D+00
MO Center= 4.4D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.107359 3 Cl s 39 -4.987169 2 C s
14 -2.574650 1 C s 63 -2.036020 3 Cl s
35 1.950921 2 C s 41 -1.578347 2 C py
58 1.416838 2 C dzz 10 -1.401207 1 C s
177 1.379584 10 H s 78 -1.326225 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.089056D+00
MO Center= -7.2D-01, -4.7D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.929272 2 C s 105 -5.297825 4 C s
39 4.775539 2 C s 109 -2.200022 4 C s
12 -2.117405 1 C py 64 -1.826521 3 Cl s
80 -1.734691 3 Cl s 101 1.697585 4 C s
107 -1.578719 4 C py 146 1.386805 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109238D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.815790 1 C s 43 -2.641908 2 C s
105 2.299512 4 C s 41 2.185230 2 C py
64 2.167909 3 Cl s 109 -2.007613 4 C s
39 -1.956022 2 C s 40 -1.730064 2 C px
12 -1.652496 1 C py 146 1.329686 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158618D+00
MO Center= -9.2D-01, -4.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.063780 2 C pz 13 3.987471 1 C pz
10 3.619554 1 C s 39 -2.538906 2 C s
43 -2.004407 2 C s 64 1.775166 3 Cl s
166 1.733666 9 H s 6 -1.665193 1 C s
41 -1.633141 2 C py 35 1.570630 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186556D+00
MO Center= -9.4D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.564254 2 C s 39 7.093062 2 C s
14 -4.778290 1 C s 10 -4.274555 1 C s
64 -3.767245 3 Cl s 105 -3.206647 4 C s
44 -2.437411 2 C px 109 -2.384670 4 C s
41 -2.142450 2 C py 27 2.068299 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197038D+00
MO Center= -5.4D-01, -7.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.017417 2 C s 109 -4.371105 4 C s
41 3.943816 2 C py 10 -3.403267 1 C s
64 -3.116346 3 Cl s 46 2.868088 2 C pz
105 -2.713654 4 C s 101 2.611798 4 C s
119 2.392985 4 C dxx 45 -2.339012 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214510D+00
MO Center= -2.8D-01, -7.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.607537 2 C s 39 4.413058 2 C s
14 3.470880 1 C s 42 2.447610 2 C pz
109 2.328727 4 C s 41 -2.110512 2 C py
10 -1.944670 1 C s 35 -1.773724 2 C s
64 -1.760376 3 Cl s 12 1.481973 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237186D+00
MO Center= -4.6D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.681005 4 C s 43 -4.095638 2 C s
101 -3.839202 4 C s 10 -2.749346 1 C s
119 -2.761770 4 C dxx 46 -2.665056 2 C pz
124 -2.636401 4 C dzz 109 1.763463 4 C s
122 -1.681147 4 C dyy 6 1.654969 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268608D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.785631 2 C s 105 -10.471630 4 C s
39 9.452982 2 C s 14 -4.873558 1 C s
107 -4.090097 4 C py 10 -3.658789 1 C s
80 -2.729194 3 Cl s 101 2.741951 4 C s
124 2.355575 4 C dzz 106 2.313087 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282756D+00
MO Center= -6.9D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.702106 1 C s 105 -4.036510 4 C s
11 3.544179 1 C px 6 -3.288298 1 C s
29 -3.014027 1 C dzz 109 2.559529 4 C s
40 2.530129 2 C px 27 -2.351544 1 C dyy
157 -1.879212 8 H s 35 -1.568873 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316602D+00
MO Center= -9.3D-03, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.253170 2 C px 43 -4.202548 2 C s
10 3.493585 1 C s 109 3.034953 4 C s
11 2.393552 1 C px 105 -1.968784 4 C s
107 -1.975304 4 C py 24 1.889452 1 C dxx
127 -1.757631 5 H s 110 -1.662991 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338401D+00
MO Center= -9.0D-01, -5.2D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.958407 4 C s 41 3.605354 2 C py
10 -3.424308 1 C s 109 -2.875928 4 C s
107 2.752748 4 C py 64 -2.645918 3 Cl s
80 2.332396 3 Cl s 14 2.258007 1 C s
44 2.089902 2 C px 40 -2.075211 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341084D+00
MO Center= -5.6D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.018650 2 C s 39 7.342502 2 C s
109 5.663570 4 C s 14 3.290707 1 C s
105 -3.275468 4 C s 35 -3.004277 2 C s
58 -2.927795 2 C dzz 10 2.186349 1 C s
53 -1.828826 2 C dxx 11 1.808153 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385337D+00
MO Center= -8.2D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.750550 1 C s 43 -2.721328 2 C s
40 -2.637974 2 C px 39 -2.511330 2 C s
119 2.175530 4 C dxx 136 -2.078103 6 H s
11 1.871895 1 C px 101 1.866414 4 C s
122 1.527954 4 C dyy 109 1.459563 4 C s
Vector 102 Occ=0.000000D+00 E= 1.402277D+00
MO Center= -3.4D-01, -5.1D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.413657 1 C s 6 3.222237 1 C s
39 -3.229403 2 C s 43 2.935488 2 C s
24 2.803274 1 C dxx 40 2.469000 2 C px
27 2.192974 1 C dyy 146 -2.101696 7 H s
29 1.751076 1 C dzz 57 1.705750 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431443D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.412301 2 C s 146 -2.759694 7 H s
39 -2.583039 2 C s 101 2.546304 4 C s
10 -2.490872 1 C s 119 2.374697 4 C dxx
41 2.317011 2 C py 14 -2.254352 1 C s
177 -2.169503 10 H s 80 -2.147326 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.452796D+00
MO Center= -1.7D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.341295 2 C s 39 -5.734844 2 C s
109 -3.412499 4 C s 40 3.220052 2 C px
14 -3.133974 1 C s 6 2.977459 1 C s
29 2.763095 1 C dzz 24 2.672911 1 C dxx
56 2.597752 2 C dyy 35 2.407142 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479433D+00
MO Center= -4.6D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.412367 2 C s 109 -6.883508 4 C s
39 5.936356 2 C s 177 -3.781043 10 H s
14 -3.612362 1 C s 80 -2.860906 3 Cl s
28 -1.929906 1 C dyz 10 -1.718024 1 C s
40 -1.569514 2 C px 26 1.454399 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484761D+00
MO Center= 4.6D-01, -1.3D+00, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.091268 2 C s 43 -5.389488 2 C s
10 -3.630330 1 C s 109 3.425908 4 C s
137 -2.841275 6 H s 106 2.298545 4 C px
35 -2.171900 2 C s 56 -2.033889 2 C dyy
126 1.924499 5 H s 120 -1.887524 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498666D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.654336 4 C s 109 -5.258419 4 C s
43 3.773268 2 C s 39 -3.290210 2 C s
156 3.253384 8 H s 166 -3.021431 9 H s
28 2.767911 1 C dyz 13 -2.686608 1 C pz
35 2.655486 2 C s 101 -2.586522 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510562D+00
MO Center= -3.8D-01, -7.5D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.656506 1 C s 43 -7.324848 2 C s
109 4.008102 4 C s 6 -3.948281 1 C s
29 -3.871000 1 C dzz 14 -2.851770 1 C s
166 2.813179 9 H s 24 -2.583901 1 C dxx
27 -2.585350 1 C dyy 80 2.482317 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527810D+00
MO Center= -4.3D-01, -9.9D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.199384 1 C s 43 8.705163 2 C s
39 -7.130977 2 C s 6 -4.566058 1 C s
14 -3.640071 1 C s 29 -3.532248 1 C dzz
35 3.476127 2 C s 105 3.337638 4 C s
58 3.005802 2 C dzz 156 2.934666 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577454D+00
MO Center= -3.2D-01, -6.6D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.818603 4 C s 109 -5.261132 4 C s
43 3.251560 2 C s 39 -2.781687 2 C s
14 2.747023 1 C s 26 -2.666407 1 C dxz
57 2.551843 2 C dyz 124 -2.520222 4 C dzz
166 2.372217 9 H s 122 -2.283640 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596435D+00
MO Center= -6.4D-01, -5.4D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.573426 2 C s 10 -10.115041 1 C s
43 -10.124377 2 C s 109 6.387808 4 C s
35 -4.779390 2 C s 58 -4.258228 2 C dzz
56 -4.117117 2 C dyy 53 -3.846133 2 C dxx
105 -2.961793 4 C s 157 2.613931 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620057D+00
MO Center= -6.5D-01, -3.4D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.409717 2 C s 105 -5.963042 4 C s
10 4.755627 1 C s 14 -4.255605 1 C s
176 -3.860104 10 H s 55 -3.555601 2 C dxz
26 -3.071033 1 C dxz 177 -2.830783 10 H s
80 -2.247456 3 Cl s 57 -2.218934 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632036D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.625219 2 C s 14 9.488881 1 C s
43 -6.243177 2 C s 105 -5.916900 4 C s
35 -5.256120 2 C s 58 -4.385983 2 C dzz
6 3.637317 1 C s 176 3.448972 10 H s
56 -3.322995 2 C dyy 11 -3.224944 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729226D+00
MO Center= -2.8D-01, -7.5D-01, -6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.772128 3 Cl s 136 -5.272237 6 H s
109 4.638845 4 C s 119 4.464762 4 C dxx
10 4.206641 1 C s 43 -3.358257 2 C s
6 -3.288873 1 C s 27 -3.252059 1 C dyy
101 3.182880 4 C s 176 3.077713 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760575D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.944334 2 C s 14 4.563228 1 C s
80 -4.512396 3 Cl s 126 -4.369709 5 H s
6 3.604010 1 C s 54 3.497697 2 C dxy
101 3.196392 4 C s 64 3.172432 3 Cl s
123 -3.150227 4 C dyz 53 -2.891979 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829074D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.666785 3 Cl s 39 -5.957437 2 C s
80 -5.517277 3 Cl s 90 -4.441874 3 Cl dxx
93 -4.443994 3 Cl dyy 95 -4.462095 3 Cl dzz
35 3.142391 2 C s 53 2.803645 2 C dxx
58 2.532027 2 C dzz 136 2.469819 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353011D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.119456 4 C s 74 -1.575940 3 Cl px
14 -1.512525 1 C s 43 -1.448609 2 C s
71 1.416428 3 Cl px 75 1.287085 3 Cl py
72 -1.153437 3 Cl py 77 0.932026 3 Cl px
78 -0.819884 3 Cl py 146 -0.703064 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370487D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.587729 2 C s 39 -2.737385 2 C s
76 1.568795 3 Cl pz 73 -1.411235 3 Cl pz
80 -1.292765 3 Cl s 74 -1.252405 3 Cl px
109 -1.202494 4 C s 14 -1.176662 1 C s
71 1.109082 3 Cl px 10 1.096547 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454381D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.615606 2 C s 39 3.051337 2 C s
14 -2.185050 1 C s 105 -1.903191 4 C s
10 -1.867682 1 C s 109 -1.504088 4 C s
85 1.155625 3 Cl dxy 6 0.849469 1 C s
46 0.787072 2 C pz 80 -0.765032 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474934D+00
MO Center= 4.1D-01, 8.6D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.140681 2 C s 105 -2.003709 4 C s
109 -1.822828 4 C s 10 1.647753 1 C s
14 1.279574 1 C s 80 -0.992573 3 Cl s
107 -0.945946 4 C py 46 0.843855 2 C pz
40 0.816108 2 C px 86 -0.816069 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485111D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.027687 3 Cl s 75 1.492558 3 Cl py
109 -1.359364 4 C s 42 1.277010 2 C pz
76 1.252677 3 Cl pz 39 1.146279 2 C s
45 -1.109432 2 C py 72 -1.113555 3 Cl py
73 -0.919907 3 Cl pz 43 -0.841727 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534520D+00
MO Center= 1.2D-01, 5.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.649623 2 C s 40 -1.494820 2 C px
10 -1.393726 1 C s 86 1.143237 3 Cl dxz
101 1.102152 4 C s 126 -1.067556 5 H s
136 -1.067651 6 H s 156 1.069904 8 H s
43 0.936464 2 C s 92 -0.923806 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581767D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.075945 2 C s 14 2.962428 1 C s
43 -2.944704 2 C s 109 1.694511 4 C s
46 1.208032 2 C pz 41 -1.189861 2 C py
105 -1.032742 4 C s 80 -0.996904 3 Cl s
177 0.919186 10 H s 126 0.873632 5 H s
Vector 124 Occ=0.000000D+00 E= 2.643987D+00
MO Center= -9.9D-01, -2.2D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903333 2 C s 176 2.682400 10 H s
146 -2.643092 7 H s 39 -2.521165 2 C s
109 -2.453224 4 C s 156 2.223357 8 H s
13 -1.837425 1 C pz 42 1.719069 2 C pz
136 -1.434071 6 H s 14 -1.202216 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732283D+00
MO Center= 1.1D-01, 2.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.820188 3 Cl s 43 3.578637 2 C s
39 2.852345 2 C s 14 -2.182085 1 C s
136 2.113538 6 H s 166 -1.716944 9 H s
42 1.326137 2 C pz 94 -1.308084 3 Cl dyz
90 1.184180 3 Cl dxx 88 1.056706 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748130D+00
MO Center= -1.3D-01, -3.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.040892 3 Cl s 109 4.073170 4 C s
43 -2.780502 2 C s 166 -2.699396 9 H s
136 2.421024 6 H s 39 -2.087546 2 C s
41 -1.674993 2 C py 63 -1.538898 3 Cl s
45 1.429088 2 C py 90 -1.384745 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772050D+00
MO Center= 2.1D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.741524 5 H s 109 2.173960 4 C s
128 -1.441788 5 H s 14 1.433935 1 C s
43 -1.423258 2 C s 101 -1.344797 4 C s
108 -1.339301 4 C pz 125 -1.226920 5 H s
110 -1.052457 4 C px 44 1.013879 2 C px
Vector 128 Occ=0.000000D+00 E= 2.842658D+00
MO Center= -2.3D-01, -6.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.270870 7 H s 10 2.259566 1 C s
14 -2.067571 1 C s 136 2.056272 6 H s
43 1.372110 2 C s 101 -1.334204 4 C s
39 -1.273384 2 C s 12 1.229325 1 C py
156 -0.988123 8 H s 119 -0.914823 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.868154D+00
MO Center= 2.7D-01, -9.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.630867 2 C s 176 2.409455 10 H s
136 2.235514 6 H s 126 -2.075331 5 H s
106 -1.803816 4 C px 146 -1.737605 7 H s
110 1.487219 4 C px 12 1.460837 1 C py
166 1.431122 9 H s 109 -1.301461 4 C s
Vector 130 Occ=0.000000D+00 E= 2.930221D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.521372 10 H s 42 2.119331 2 C pz
156 -1.751419 8 H s 136 -1.730766 6 H s
41 -1.566691 2 C py 35 -1.495734 2 C s
106 1.444778 4 C px 178 -1.450547 10 H s
46 -1.385180 2 C pz 146 1.365731 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972720D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.582075 1 C s 43 -5.304610 2 C s
166 3.020436 9 H s 156 2.670309 8 H s
136 2.230455 6 H s 10 -2.102351 1 C s
101 -2.028103 4 C s 6 -1.823084 1 C s
109 1.688923 4 C s 126 1.647682 5 H s
Vector 132 Occ=0.000000D+00 E= 3.037191D+00
MO Center= -4.3D-01, -7.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.615042 8 H s 10 2.449146 1 C s
126 2.104491 5 H s 105 -1.511709 4 C s
166 -1.287506 9 H s 106 1.168624 4 C px
123 0.974437 4 C dyz 36 0.873257 2 C px
43 0.867394 2 C s 164 0.863340 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138774D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.492387 7 H s 136 1.889590 6 H s
105 -1.675993 4 C s 43 -1.474869 2 C s
109 1.470956 4 C s 12 -1.283511 1 C py
10 -1.039666 1 C s 176 -0.825390 10 H s
120 0.804048 4 C dxy 126 0.792664 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201411D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.096873 9 H s 43 1.938534 2 C s
176 1.402903 10 H s 28 1.230385 1 C dyz
42 1.213795 2 C pz 13 -1.151958 1 C pz
156 1.072763 8 H s 40 -0.932023 2 C px
80 -0.894463 3 Cl s 26 0.857328 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238818D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.638803 2 C s 109 -1.915168 4 C s
156 1.740439 8 H s 39 -1.711988 2 C s
14 -1.545491 1 C s 146 -1.292325 7 H s
26 1.122399 1 C dxz 40 0.846731 2 C px
176 -0.845021 10 H s 20 -0.819234 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.273028D+00
MO Center= 2.1D-01, -1.4D+00, -9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.159380 5 H s 105 -1.914585 4 C s
43 1.342513 2 C s 121 1.265979 4 C dxz
123 1.126671 4 C dyz 166 1.044390 9 H s
156 1.037714 8 H s 10 -0.985291 1 C s
115 -0.960013 4 C dxz 146 0.933830 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290737D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.624545 1 C s 39 -1.763617 2 C s
40 1.557554 2 C px 120 -1.491200 4 C dxy
109 1.472792 4 C s 166 -1.309864 9 H s
114 1.006921 4 C dxy 106 -0.901631 4 C px
53 0.842914 2 C dxx 177 -0.842449 10 H s
Vector 138 Occ=0.000000D+00 E= 3.346102D+00
MO Center= 2.5D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.285985 2 C s 109 -1.881685 4 C s
42 -1.650186 2 C pz 39 -1.620063 2 C s
35 1.601728 2 C s 80 -1.504641 3 Cl s
64 1.454751 3 Cl s 41 -1.417034 2 C py
156 1.407682 8 H s 123 1.241116 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399280D+00
MO Center= -1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.047733 4 C s 10 -3.052367 1 C s
41 1.476289 2 C py 6 1.321791 1 C s
137 1.278691 6 H s 120 -1.238427 4 C dxy
29 1.189519 1 C dzz 106 -1.166516 4 C px
39 -1.118510 2 C s 110 -1.098933 4 C px
Vector 140 Occ=0.000000D+00 E= 3.418859D+00
MO Center= -7.1D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.422169 1 C s 39 -3.105484 2 C s
43 -3.116373 2 C s 11 2.522079 1 C px
126 -2.214144 5 H s 40 2.144754 2 C px
109 2.056565 4 C s 6 -1.720902 1 C s
101 1.665770 4 C s 146 1.557385 7 H s
Vector 141 Occ=0.000000D+00 E= 3.452270D+00
MO Center= 1.5D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.662595 2 C s 6 1.595255 1 C s
35 -1.556644 2 C s 156 -1.553576 8 H s
146 -1.437968 7 H s 109 1.349770 4 C s
53 -1.307234 2 C dxx 57 1.261555 2 C dyz
27 1.227986 1 C dyy 39 1.153382 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508315D+00
MO Center= -6.8D-01, -5.8D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.825182 2 C s 109 -2.116368 4 C s
136 -1.973609 6 H s 42 -1.872917 2 C pz
101 1.824094 4 C s 41 1.768962 2 C py
176 -1.495712 10 H s 119 1.306930 4 C dxx
126 -1.223366 5 H s 11 -1.143327 1 C px
Vector 143 Occ=0.000000D+00 E= 3.523506D+00
MO Center= -3.4D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.298875 2 C s 10 -2.623182 1 C s
40 -2.470851 2 C px 11 -1.822303 1 C px
105 -1.815303 4 C s 101 1.731745 4 C s
43 -1.443273 2 C s 14 1.384326 1 C s
126 -1.367012 5 H s 26 -1.244408 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.535670D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.855768 2 C py 43 1.760926 2 C s
10 1.746144 1 C s 39 -1.579834 2 C s
25 -1.524231 1 C dxy 12 -1.428804 1 C py
28 1.292255 1 C dyz 11 1.208485 1 C px
42 1.181277 2 C pz 13 -1.114319 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.556254D+00
MO Center= -6.2D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.674436 4 C s 109 -1.964481 4 C s
156 -1.884049 8 H s 57 -1.819581 2 C dyz
176 -1.823922 10 H s 40 -1.774609 2 C px
10 -1.735111 1 C s 107 1.497351 4 C py
9 1.474014 1 C pz 39 -1.453077 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586398D+00
MO Center= -4.0D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.966808 2 C s 109 2.775913 4 C s
105 -2.374357 4 C s 43 -2.333530 2 C s
42 1.864695 2 C pz 41 -1.698746 2 C py
176 1.560251 10 H s 106 1.526542 4 C px
58 -1.269046 2 C dzz 45 1.256912 2 C py
Vector 147 Occ=0.000000D+00 E= 3.630857D+00
MO Center= -4.9D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.133115 4 C s 39 3.050832 2 C s
54 -2.478814 2 C dxy 43 2.259745 2 C s
55 2.204751 2 C dxz 107 -2.168641 4 C py
25 -1.423866 1 C dxy 103 -1.332281 4 C py
80 -1.282312 3 Cl s 14 -1.248865 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660081D+00
MO Center= -4.1D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.616220 2 C s 176 -3.462118 10 H s
6 3.131397 1 C s 156 -2.837618 8 H s
14 -2.465690 1 C s 166 -2.373162 9 H s
35 2.143981 2 C s 29 2.095389 1 C dzz
40 1.957917 2 C px 56 1.833370 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689491D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.022636 8 H s 9 2.912535 1 C pz
166 2.667046 9 H s 13 2.305997 1 C pz
28 -2.288803 1 C dyz 43 2.159202 2 C s
57 2.049345 2 C dyz 176 2.009697 10 H s
146 1.767731 7 H s 27 -1.653809 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.708796D+00
MO Center= -6.2D-01, -4.7D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.966975 2 C s 126 -2.860808 5 H s
146 2.672763 7 H s 8 -2.343152 1 C py
109 -2.242856 4 C s 166 -2.199524 9 H s
101 1.906406 4 C s 25 1.656261 1 C dxy
136 -1.656980 6 H s 12 -1.492618 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726323D+00
MO Center= -4.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.962202 2 C s 14 -3.079443 1 C s
109 -2.826296 4 C s 136 -2.552781 6 H s
101 2.449967 4 C s 176 -2.233033 10 H s
119 2.197739 4 C dxx 146 -2.025786 7 H s
58 1.962116 2 C dzz 12 1.729388 1 C py
Vector 152 Occ=0.000000D+00 E= 3.800270D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712865 7 H s 120 -1.564988 4 C dxy
54 -1.522188 2 C dxy 136 -1.510855 6 H s
102 1.405890 4 C px 126 1.180164 5 H s
123 1.130853 4 C dyz 119 1.067981 4 C dxx
8 -1.026089 1 C py 27 -0.820175 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.839835D+00
MO Center= -6.6D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.332821 6 H s 102 2.210547 4 C px
120 -1.931287 4 C dxy 146 1.686274 7 H s
39 -1.660549 2 C s 123 1.611807 4 C dyz
126 1.538690 5 H s 119 1.389235 4 C dxx
109 -1.250150 4 C s 104 -1.091407 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.934645D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952967 2 C s 109 -0.831436 4 C s
25 -0.783828 1 C dxy 176 -0.780152 10 H s
129 0.578248 5 H px 136 0.545218 6 H s
102 -0.536837 4 C px 8 0.533446 1 C py
132 -0.513346 5 H px 106 0.504360 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964337D+00
MO Center= 4.1D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.761826 1 C s 43 -2.647778 2 C s
15 0.870721 1 C px 105 0.851695 4 C s
44 0.816173 2 C px 136 -0.653586 6 H s
11 -0.649094 1 C px 140 0.623438 6 H py
57 0.580054 2 C dyz 143 -0.582602 6 H py
Vector 156 Occ=0.000000D+00 E= 3.975088D+00
MO Center= 8.1D-01, -1.8D+00, -3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.123191 2 C s 39 1.688252 2 C s
10 -0.993198 1 C s 80 -0.973911 3 Cl s
141 0.890017 6 H pz 109 -0.843753 4 C s
64 -0.823136 3 Cl s 144 -0.790975 6 H pz
108 0.735595 4 C pz 14 -0.665914 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983457D+00
MO Center= -6.2D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.776923 1 C s 109 -1.582339 4 C s
43 1.528952 2 C s 46 1.354881 2 C pz
11 -1.321739 1 C px 136 -1.303398 6 H s
80 -1.230159 3 Cl s 39 -1.208750 2 C s
110 1.116327 4 C px 176 1.091593 10 H s
Vector 158 Occ=0.000000D+00 E= 4.038577D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.229683 2 C s 136 1.232086 6 H s
42 1.191845 2 C pz 176 1.059779 10 H s
119 -0.897874 4 C dxx 105 -0.890511 4 C s
64 -0.875759 3 Cl s 35 -0.851939 2 C s
177 0.847402 10 H s 40 -0.755052 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058417D+00
MO Center= -1.1D+00, -5.2D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.350932 1 C s 43 -1.927364 2 C s
11 -1.259964 1 C px 44 0.990482 2 C px
39 -0.919505 2 C s 126 -0.897616 5 H s
105 0.888849 4 C s 147 -0.890035 7 H s
6 0.872922 1 C s 64 0.827882 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096873D+00
MO Center= -2.7D-01, -2.0D-01, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.034841 2 C s 43 -1.660360 2 C s
105 -1.582782 4 C s 41 -1.471700 2 C py
14 1.108644 1 C s 40 -1.048836 2 C px
64 0.897120 3 Cl s 136 0.700587 6 H s
166 -0.703466 9 H s 35 -0.686319 2 C s
Vector 161 Occ=0.000000D+00 E= 4.104326D+00
MO Center= -3.6D-01, -8.8D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.095170 2 C s 105 -1.517246 4 C s
107 -1.192425 4 C py 101 1.026659 4 C s
13 0.890925 1 C pz 119 0.758115 4 C dxx
14 0.688313 1 C s 157 -0.676299 8 H s
35 -0.671280 2 C s 151 0.612206 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136140D+00
MO Center= -2.9D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.060445 4 C s 41 1.331324 2 C py
42 -1.117633 2 C pz 39 -0.932588 2 C s
107 0.920900 4 C py 182 0.922998 10 H px
10 -0.915894 1 C s 179 -0.895510 10 H px
43 -0.840363 2 C s 40 -0.835816 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148900D+00
MO Center= -1.4D+00, -2.5D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.951189 1 C py 41 -0.955812 2 C py
13 0.904153 1 C pz 10 0.891841 1 C s
28 0.801257 1 C dyz 160 0.773545 8 H py
163 -0.775262 8 H py 40 0.767756 2 C px
151 0.658706 7 H pz 154 -0.654071 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.178462D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.177152 2 C s 105 -1.830098 4 C s
10 -1.368360 1 C s 107 -1.367811 4 C py
12 1.074587 1 C py 106 1.009655 4 C px
136 -0.893951 6 H s 41 -0.861749 2 C py
119 0.844441 4 C dxx 35 -0.697571 2 C s
Vector 165 Occ=0.000000D+00 E= 4.257817D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.805593 2 C s 105 -3.003712 4 C s
136 1.911905 6 H s 126 1.862290 5 H s
121 1.738000 4 C dxz 43 1.550862 2 C s
103 1.473928 4 C py 10 -1.274633 1 C s
11 -1.194376 1 C px 37 1.105219 2 C py
Vector 166 Occ=0.000000D+00 E= 4.289390D+00
MO Center= -1.5D+00, -4.3D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.552158 2 C s 10 1.987421 1 C s
64 -1.782905 3 Cl s 109 -1.787411 4 C s
14 1.721860 1 C s 136 1.336398 6 H s
40 -1.257280 2 C px 39 1.148784 2 C s
119 -1.123316 4 C dxx 7 -1.099382 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533479D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.433942 2 C s 80 -3.029543 3 Cl s
14 2.142642 1 C s 109 -1.614444 4 C s
177 -1.299568 10 H s 64 1.209262 3 Cl s
6 0.977449 1 C s 46 0.975176 2 C pz
157 -0.899450 8 H s 137 -0.841529 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604709D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.298487 3 Cl s 63 6.880245 3 Cl s
90 -4.372125 3 Cl dxx 93 -4.330224 3 Cl dyy
95 -4.306972 3 Cl dzz 62 -3.725167 3 Cl s
109 3.453377 4 C s 84 -3.237797 3 Cl dxx
87 -3.239697 3 Cl dyy 89 -3.249192 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804052D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553435 2 C px 43 -1.381869 2 C s
7 1.333395 1 C px 103 -1.210167 4 C py
40 1.141787 2 C px 64 -1.065237 3 Cl s
37 -0.948716 2 C py 80 0.953181 3 Cl s
6 0.897819 1 C s 24 0.896958 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918718D+00
MO Center= 4.8D-01, -1.7D+00, -3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.256467 2 C s 110 1.018381 4 C px
127 1.020085 5 H s 137 -0.981138 6 H s
102 -0.971324 4 C px 114 0.898061 4 C dxy
14 -0.871253 1 C s 104 0.826171 4 C pz
109 -0.799509 4 C s 139 -0.735966 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961927D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632626 2 C s 14 -1.793027 1 C s
177 -1.199027 10 H s 37 -1.041639 2 C py
56 0.992912 2 C dyy 38 0.931575 2 C pz
109 -0.933103 4 C s 103 -0.907992 4 C py
178 -0.901305 10 H s 101 -0.861645 4 C s
Vector 172 Occ=0.000000D+00 E= 5.029739D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.386684 1 C pz 166 1.301996 9 H s
22 -1.201707 1 C dyz 64 -1.019668 3 Cl s
55 0.950264 2 C dxz 126 -0.937317 5 H s
80 0.840356 3 Cl s 176 0.836987 10 H s
20 -0.803095 1 C dxz 8 0.758603 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046324D+00
MO Center= -1.6D+00, -3.6D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.834886 2 C s 109 -2.437656 4 C s
8 1.396798 1 C py 146 -1.256170 7 H s
54 1.073139 2 C dxy 39 -1.028203 2 C s
150 0.900888 7 H py 19 -0.838417 1 C dxy
14 -0.816687 1 C s 9 -0.778320 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662460D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.355474 4 C s 105 5.087180 4 C s
39 4.568107 2 C s 43 -3.370323 2 C s
113 -2.888839 4 C dxx 116 -2.891763 4 C dyy
118 -2.885002 4 C dzz 35 2.522618 2 C s
119 -2.107929 4 C dxx 124 -2.075523 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785725D+00
MO Center= -6.8D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.750577 2 C s 6 4.809014 1 C s
10 4.069498 1 C s 35 3.928912 2 C s
105 -3.528643 4 C s 43 -3.176054 2 C s
18 -2.229036 1 C dxx 47 -2.224553 2 C dxx
21 -2.193823 1 C dyy 23 -2.199100 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.821977D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.592614 1 C s 39 -6.245218 2 C s
6 4.482091 1 C s 35 -3.306509 2 C s
105 3.127466 4 C s 21 -2.374225 1 C dyy
23 -2.373354 1 C dzz 18 -2.301903 1 C dxx
29 -2.109943 1 C dzz 27 -2.091701 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441421D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024912 3 Cl s 63 4.806614 3 Cl s
61 -3.154023 3 Cl s 84 -2.580338 3 Cl dxx
87 -2.582796 3 Cl dyy 89 -2.582499 3 Cl dzz
90 -2.009444 3 Cl dxx 93 -1.995486 3 Cl dyy
95 -1.996396 3 Cl dzz 80 -1.478136 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613407D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.567910 3 Cl pz 67 2.545904 3 Cl pz
69 -2.315066 3 Cl py 66 -2.295138 3 Cl py
43 1.844920 2 C s 73 -1.829974 3 Cl pz
72 1.647789 3 Cl py 109 -1.186495 4 C s
76 1.001831 3 Cl pz 75 -0.900656 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615552D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248397 3 Cl px 65 3.221038 3 Cl px
71 -2.316040 3 Cl px 74 1.268883 3 Cl px
69 -0.850219 3 Cl py 66 -0.843213 3 Cl py
70 -0.832613 3 Cl pz 67 -0.825746 3 Cl pz
72 0.608025 3 Cl py 73 0.595544 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.722137D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.498922 3 Cl py 69 2.495216 3 Cl py
67 2.228232 3 Cl pz 70 2.224779 3 Cl pz
39 1.986487 2 C s 72 -1.939529 3 Cl py
73 -1.731883 3 Cl pz 43 -1.413292 2 C s
75 1.403403 3 Cl py 76 1.260551 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457219D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.161680 4 C s 101 5.680681 4 C s
39 5.082270 2 C s 97 -4.053737 4 C s
43 -3.411404 2 C s 116 -2.456948 4 C dyy
118 -2.450664 4 C dzz 113 -2.424013 4 C dxx
96 2.305220 4 C s 14 2.239439 1 C s
Vector 182 Occ=0.000000D+00 E= 3.495995D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234343 1 C s 6 5.423165 1 C s
39 4.358685 2 C s 2 -4.067356 1 C s
105 -3.089030 4 C s 18 -2.488324 1 C dxx
24 -2.481940 1 C dxx 21 -2.454842 1 C dyy
23 -2.464817 1 C dzz 27 -2.385935 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535311D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.245574 2 C s 10 -5.703365 1 C s
105 -4.512622 4 C s 35 3.966241 2 C s
31 -3.833469 2 C s 43 -3.657774 2 C s
58 -2.958039 2 C dzz 56 -2.839911 2 C dyy
53 -2.822745 2 C dxx 109 2.656246 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214153D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764395 3 Cl s
59 -1.555375 3 Cl s 64 1.153582 3 Cl s
63 1.091568 3 Cl s 62 0.778576 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619898 3 Cl dyy
89 -0.619795 3 Cl dzz 90 -0.455918 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061637D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072354 2 C s 43 -0.026692 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056311D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052633 4 C s 101 0.034196 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054740D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566354 1 C s 2 0.453585 1 C s
10 0.052662 1 C s 6 0.030916 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794211D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498196 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025679 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517439D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900092 3 Cl pz 66 0.731690 3 Cl py
65 0.432791 3 Cl px 70 0.243983 3 Cl pz
69 0.198346 3 Cl py 68 0.117315 3 Cl px
73 0.033625 3 Cl pz 72 0.027707 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512660D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933441 3 Cl px 67 -0.734891 3 Cl pz
66 0.351923 3 Cl py 68 0.252925 3 Cl px
70 -0.199122 3 Cl pz 69 0.095359 3 Cl py
71 0.033662 3 Cl px 73 -0.026530 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512365D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935183 3 Cl py 65 -0.690265 3 Cl px
67 -0.428909 3 Cl pz 69 0.253394 3 Cl py
68 -0.187028 3 Cl px 70 -0.116210 3 Cl pz
72 0.034090 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564562D-01
MO Center= 4.3D-02, 1.3D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428294 3 Cl s 35 0.320957 2 C s
62 -0.250745 3 Cl s 6 0.160761 1 C s
64 0.143780 3 Cl s 61 -0.130799 3 Cl s
101 0.129083 4 C s 31 -0.110948 2 C s
80 0.095361 3 Cl s 105 0.074176 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472474D-01
MO Center= -2.4D-01, 1.6D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486699 3 Cl s 62 -0.284759 3 Cl s
6 -0.271286 1 C s 64 0.200840 3 Cl s
35 -0.173834 2 C s 61 -0.148570 3 Cl s
101 -0.124458 4 C s 2 0.095920 1 C s
80 0.087468 3 Cl s 10 -0.078412 1 C s
Vector 11 Occ=1.000000D+00 E=-7.744987D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321076 4 C s 6 0.299177 1 C s
105 -0.152257 4 C s 35 -0.122391 2 C s
10 0.119501 1 C s 97 0.117700 4 C s
63 0.110286 3 Cl s 2 -0.105807 1 C s
36 -0.098218 2 C px 96 0.077659 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626712D-01
MO Center= 7.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306298 2 C s 101 -0.233699 4 C s
63 -0.142302 3 Cl s 6 -0.131334 1 C s
105 -0.120036 4 C s 176 0.115404 10 H s
126 -0.110773 5 H s 175 0.109827 10 H s
31 -0.094304 2 C s 125 -0.093274 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568123D-01
MO Center= -5.4D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221260 2 C s 136 0.166144 6 H s
102 0.163692 4 C px 38 -0.150585 2 C pz
98 0.119005 4 C px 135 0.116448 6 H s
9 -0.109090 1 C pz 42 -0.107836 2 C pz
176 0.099645 10 H s 34 -0.098514 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.173922D-01
MO Center= -7.8D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192847 1 C py 166 -0.166889 9 H s
37 0.157887 2 C py 4 0.131825 1 C py
64 -0.124335 3 Cl s 74 -0.123890 3 Cl px
165 -0.123567 9 H s 76 -0.121711 3 Cl pz
12 0.120732 1 C py 9 0.106814 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.014441D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176309 5 H s 156 -0.149292 8 H s
36 -0.146319 2 C px 103 -0.145491 4 C py
9 -0.139862 1 C pz 7 0.124756 1 C px
125 0.124976 5 H s 75 0.118812 3 Cl py
38 -0.105305 2 C pz 155 -0.104857 8 H s
Vector 16 Occ=1.000000D+00 E=-4.485896D-01
MO Center= -2.1D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200138 2 C px 7 0.185212 1 C px
40 -0.158959 2 C px 102 0.156382 4 C px
136 0.153056 6 H s 32 -0.128869 2 C px
106 0.125859 4 C px 3 0.123560 1 C px
146 -0.119228 7 H s 75 0.116503 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444035D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168911 8 H s 43 -0.155463 2 C s
8 0.154050 1 C py 9 -0.145338 1 C pz
37 -0.137430 2 C py 76 0.137092 3 Cl pz
146 0.135834 7 H s 12 0.124334 1 C py
155 -0.124866 8 H s 176 -0.118919 10 H s
Vector 18 Occ=1.000000D+00 E=-4.250938D-01
MO Center= -4.1D-01, 1.2D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245232 3 Cl py 76 0.197188 3 Cl pz
66 -0.156712 3 Cl py 166 -0.156050 9 H s
38 -0.143643 2 C pz 64 0.133289 3 Cl s
42 -0.131433 2 C pz 37 -0.129882 2 C py
9 0.127789 1 C pz 67 -0.126134 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587958D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.336427 3 Cl py 74 -0.305738 3 Cl px
76 -0.281105 3 Cl pz 78 0.237475 3 Cl py
77 -0.213635 3 Cl px 66 -0.206174 3 Cl py
43 0.203949 2 C s 79 -0.193150 3 Cl pz
65 0.187602 3 Cl px 67 0.172889 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556407D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421806 3 Cl px 76 -0.295154 3 Cl pz
77 0.293987 3 Cl px 65 -0.258970 3 Cl px
79 -0.209659 3 Cl pz 71 0.196993 3 Cl px
67 0.180776 3 Cl pz 73 -0.137398 3 Cl pz
75 0.134029 3 Cl py 176 -0.130390 10 H s
Vector 21 Occ=0.000000D+00 E=-5.746370D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.789794 2 C s 109 -0.760744 4 C s
80 -0.697986 3 Cl s 105 -0.569441 4 C s
46 0.441917 2 C pz 110 0.337420 4 C px
108 0.328279 4 C pz 39 0.325727 2 C s
127 0.219564 5 H s 112 0.218083 4 C pz
Vector 22 Occ=0.000000D+00 E=-9.275620D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.798912 1 C s 43 -2.153572 2 C s
109 1.829942 4 C s 178 -1.343606 10 H s
168 -1.256498 9 H s 148 -1.041679 7 H s
44 0.853203 2 C px 138 -0.809079 6 H s
158 -0.799685 8 H s 46 -0.773097 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.611888D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.264363 2 C s 14 -4.284099 1 C s
178 -3.121439 10 H s 158 1.718179 8 H s
128 1.523572 5 H s 138 -1.029458 6 H s
45 0.732741 2 C py 46 -0.675892 2 C pz
168 0.676446 9 H s 109 -0.602485 4 C s
Vector 24 Occ=0.000000D+00 E= 1.873863D-02
MO Center= 7.1D-02, -1.3D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.296995 1 C s 138 2.504723 6 H s
148 -2.123926 7 H s 43 -1.923305 2 C s
128 1.439479 5 H s 109 -1.299829 4 C s
178 -1.034892 10 H s 110 -0.974657 4 C px
46 -0.876126 2 C pz 16 0.621661 1 C py
Vector 25 Occ=0.000000D+00 E= 3.305470D-02
MO Center= -1.7D+00, -8.5D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.998324 9 H s 43 2.123257 2 C s
148 -2.131141 7 H s 158 -2.105032 8 H s
80 -1.511346 3 Cl s 109 1.219907 4 C s
17 1.005592 1 C pz 16 0.967872 1 C py
45 0.703549 2 C py 178 -0.440739 10 H s
Vector 26 Occ=0.000000D+00 E= 4.237157D-02
MO Center= -9.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.143385 2 C s 138 4.482152 6 H s
14 -4.305200 1 C s 109 -4.127299 4 C s
178 -3.757086 10 H s 128 -3.428631 5 H s
148 2.534253 7 H s 110 -1.891421 4 C px
112 1.576652 4 C pz 111 -1.541631 4 C py
Vector 27 Occ=0.000000D+00 E= 5.080169D-02
MO Center= -1.1D+00, -9.0D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.515881 5 H s 158 -4.410702 8 H s
43 4.262986 2 C s 109 -4.164339 4 C s
148 4.002610 7 H s 138 -3.610363 6 H s
110 3.068288 4 C px 16 -2.063138 1 C py
46 1.563746 2 C pz 168 -1.202337 9 H s
Vector 28 Occ=0.000000D+00 E= 5.271913D-02
MO Center= 4.0D-01, 8.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.326590 1 C s 109 4.347167 4 C s
43 -4.095169 2 C s 80 -3.672535 3 Cl s
45 2.186301 2 C py 46 1.954938 2 C pz
82 1.576602 3 Cl py 44 1.568465 2 C px
83 1.353813 3 Cl pz 168 -1.329963 9 H s
Vector 29 Occ=0.000000D+00 E= 7.346322D-02
MO Center= 3.0D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.542616 2 C s 109 -12.053352 4 C s
14 -8.457225 1 C s 46 3.887244 2 C pz
178 3.788318 10 H s 168 -3.488071 9 H s
15 -3.212885 1 C px 45 -2.753823 2 C py
111 -2.687736 4 C py 44 -2.435720 2 C px
Vector 30 Occ=0.000000D+00 E= 8.321151D-02
MO Center= -3.0D-01, -4.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.260790 3 Cl s 45 -3.647810 2 C py
158 2.545874 8 H s 128 -1.822099 5 H s
46 -1.706884 2 C pz 109 -1.650384 4 C s
111 -1.541561 4 C py 16 1.460739 1 C py
43 -1.406204 2 C s 15 1.190332 1 C px
Vector 31 Occ=0.000000D+00 E= 8.935966D-02
MO Center= -2.5D-01, -5.7D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.815314 2 C s 14 -12.769192 1 C s
109 -11.042842 4 C s 44 -4.103030 2 C px
15 -3.963130 1 C px 45 -3.548415 2 C py
178 3.168677 10 H s 46 3.071927 2 C pz
110 3.075805 4 C px 80 -2.758845 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.082006D-01
MO Center= -4.0D-01, -4.7D-02, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.262980 2 C s 109 -9.863922 4 C s
45 -4.950648 2 C py 158 -3.562448 8 H s
168 3.080122 9 H s 17 2.907554 1 C pz
44 2.423891 2 C px 138 -2.278680 6 H s
128 2.190214 5 H s 16 1.697380 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102359D-01
MO Center= 3.1D-01, -4.9D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.722907 2 C s 128 -4.186743 5 H s
14 -3.349171 1 C s 111 -3.151387 4 C py
112 1.934154 4 C pz 109 1.813152 4 C s
44 -1.489956 2 C px 148 -1.497144 7 H s
138 -1.483490 6 H s 168 1.407069 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146793D-01
MO Center= -5.8D-01, -8.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.608808 4 C s 43 -7.749232 2 C s
14 -7.496880 1 C s 44 -7.123082 2 C px
46 -4.884239 2 C pz 15 -4.701094 1 C px
111 4.201669 4 C py 80 4.173138 3 Cl s
45 3.650148 2 C py 168 -3.010377 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279651D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.844667 4 C s 14 -9.498154 1 C s
45 6.449854 2 C py 16 -3.239255 1 C py
158 -3.214994 8 H s 46 -3.101058 2 C pz
44 -3.069764 2 C px 15 -2.981825 1 C px
111 2.661707 4 C py 17 2.192754 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306564D-01
MO Center= 2.7D-01, -3.2D-02, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.777265 1 C s 44 12.034688 2 C px
43 -10.319631 2 C s 111 -5.800559 4 C py
128 -5.773889 5 H s 109 -5.731893 4 C s
15 5.569940 1 C px 112 3.102119 4 C pz
110 -2.658898 4 C px 148 -1.502809 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361872D-01
MO Center= -3.2D-01, 1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.148096 2 C s 80 -9.401408 3 Cl s
14 -6.456218 1 C s 46 5.166124 2 C pz
109 -5.011659 4 C s 15 -4.414968 1 C px
148 -3.204741 7 H s 17 -3.132429 1 C pz
178 -2.718735 10 H s 45 2.687170 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386919D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.790893 1 C s 43 -9.472744 2 C s
44 5.239911 2 C px 109 -4.284457 4 C s
46 -3.583430 2 C pz 80 3.391335 3 Cl s
45 -3.324925 2 C py 168 -2.918773 9 H s
112 2.576587 4 C pz 15 2.525239 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481260D-01
MO Center= 4.1D-03, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.156167 2 C s 110 5.615788 4 C px
109 -5.391515 4 C s 138 -5.339634 6 H s
178 -4.843719 10 H s 148 3.712275 7 H s
15 3.430959 1 C px 158 2.899768 8 H s
44 2.491749 2 C px 16 -2.441149 1 C py
Vector 40 Occ=0.000000D+00 E= 1.513834D-01
MO Center= 3.4D-01, -1.0D+00, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.339802 2 C pz 178 5.610196 10 H s
138 -5.187899 6 H s 17 -4.124005 1 C pz
109 3.948915 4 C s 158 3.532712 8 H s
80 -3.354415 3 Cl s 110 3.068970 4 C px
43 -2.758805 2 C s 105 -2.707473 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599980D-01
MO Center= -4.8D-01, 7.9D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.997744 4 C s 43 -16.363009 2 C s
14 -7.175691 1 C s 148 -6.081073 7 H s
111 5.487514 4 C py 16 4.683336 1 C py
44 -4.199017 2 C px 45 3.327704 2 C py
80 3.088773 3 Cl s 110 -3.082192 4 C px
Vector 42 Occ=0.000000D+00 E= 1.665585D-01
MO Center= -1.1D-01, -9.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.676185 2 C s 14 -18.608334 1 C s
138 9.355201 6 H s 128 -8.407961 5 H s
109 -8.244270 4 C s 110 -7.930895 4 C px
112 5.976125 4 C pz 178 -5.832826 10 H s
158 3.943975 8 H s 46 -3.703865 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.827641D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.319325 2 C s 109 -26.747929 4 C s
14 -24.167579 1 C s 44 -8.483654 2 C px
46 7.917989 2 C pz 110 7.748300 4 C px
80 -6.798867 3 Cl s 45 -5.392464 2 C py
148 4.951265 7 H s 158 -4.752261 8 H s
Vector 44 Occ=0.000000D+00 E= 1.870608D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.440516 4 C s 80 -7.564951 3 Cl s
168 7.359065 9 H s 14 -6.736882 1 C s
43 4.217357 2 C s 45 4.120641 2 C py
16 3.965616 1 C py 148 -3.665001 7 H s
17 3.613027 1 C pz 105 -3.496679 4 C s
Vector 45 Occ=0.000000D+00 E= 2.174085D-01
MO Center= -9.5D-01, -2.7D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.758310 4 C s 43 -6.992891 2 C s
45 5.280358 2 C py 178 -4.449942 10 H s
46 -3.982934 2 C pz 14 3.704671 1 C s
111 2.706160 4 C py 147 -2.621468 7 H s
158 -2.397209 8 H s 177 -2.161045 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325668D-01
MO Center= -6.9D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.851320 1 C s 43 -13.650664 2 C s
44 7.737295 2 C px 15 4.162633 1 C px
127 -3.548648 5 H s 110 -2.737895 4 C px
105 2.530379 4 C s 112 1.975185 4 C pz
167 -1.705395 9 H s 128 -1.671546 5 H s
Vector 47 Occ=0.000000D+00 E= 2.394794D-01
MO Center= -6.7D-01, -6.4D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.918475 4 C s 43 -14.964373 2 C s
80 -12.114366 3 Cl s 45 9.297971 2 C py
14 4.996888 1 C s 111 4.663150 4 C py
110 -4.525452 4 C px 64 3.054316 3 Cl s
147 -2.978819 7 H s 167 2.925267 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505454D-01
MO Center= 1.6D-01, -3.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.330695 2 C s 80 -20.277465 3 Cl s
14 -10.120422 1 C s 46 8.187123 2 C pz
82 4.417660 3 Cl py 109 -4.000023 4 C s
137 -3.647183 6 H s 83 3.626956 3 Cl pz
110 3.638372 4 C px 10 -3.165492 1 C s
Vector 49 Occ=0.000000D+00 E= 2.893071D-01
MO Center= 2.7D-01, -6.6D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.235728 2 C s 14 -12.649600 1 C s
109 -12.265346 4 C s 44 5.135657 2 C px
177 -5.155198 10 H s 178 -4.754782 10 H s
110 -4.681733 4 C px 111 -4.072517 4 C py
112 4.065110 4 C pz 138 3.813632 6 H s
Vector 50 Occ=0.000000D+00 E= 2.997404D-01
MO Center= -8.0D-01, -5.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.145091 1 C s 10 8.898536 1 C s
39 -7.630705 2 C s 43 -7.502207 2 C s
109 4.397313 4 C s 147 -4.100685 7 H s
148 -3.935302 7 H s 80 -3.283014 3 Cl s
157 -3.244632 8 H s 127 -3.213414 5 H s
Vector 51 Occ=0.000000D+00 E= 3.124884D-01
MO Center= 4.2D-02, -6.8D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.578038 1 C s 109 -8.271860 4 C s
110 6.153848 4 C px 39 -6.082826 2 C s
46 5.872534 2 C pz 105 5.030270 4 C s
15 4.486403 1 C px 138 -4.489901 6 H s
45 -4.196282 2 C py 43 -3.961375 2 C s
Vector 52 Occ=0.000000D+00 E= 3.351299D-01
MO Center= -6.9D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.411183 2 C s 109 -24.888778 4 C s
80 -18.602797 3 Cl s 46 8.168176 2 C pz
157 -5.629274 8 H s 177 -5.370975 10 H s
110 5.238696 4 C px 111 -5.076143 4 C py
14 4.762019 1 C s 167 -3.837576 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154756D-01
MO Center= -6.4D-01, -3.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.099131 1 C s 105 -6.514906 4 C s
14 4.587819 1 C s 6 -2.524332 1 C s
167 -2.490903 9 H s 44 2.439845 2 C px
101 2.213751 4 C s 39 2.102881 2 C s
43 -2.094495 2 C s 157 -1.804320 8 H s
Vector 54 Occ=0.000000D+00 E= 4.242063D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.903357 2 C s 105 -6.907864 4 C s
109 -6.317817 4 C s 14 -5.393713 1 C s
80 -4.217016 3 Cl s 10 -3.337750 1 C s
45 -2.625059 2 C py 101 2.565600 4 C s
46 2.481279 2 C pz 39 -2.416694 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418702D-01
MO Center= -5.7D-01, 1.7D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.833595 2 C s 109 -5.903113 4 C s
46 5.355343 2 C pz 105 -4.257924 4 C s
110 3.945455 4 C px 178 3.643416 10 H s
80 -3.615609 3 Cl s 44 -3.581598 2 C px
10 -3.490396 1 C s 39 3.178380 2 C s
Vector 56 Occ=0.000000D+00 E= 4.508535D-01
MO Center= -2.6D-01, -7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.185819 1 C s 43 4.288085 2 C s
128 4.248265 5 H s 110 3.635761 4 C px
138 -3.243413 6 H s 80 -3.221276 3 Cl s
147 -2.841562 7 H s 112 -2.597263 4 C pz
39 -2.488884 2 C s 14 2.300405 1 C s
Vector 57 Occ=0.000000D+00 E= 4.622354D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.523717 4 C s 43 -7.877661 2 C s
105 -5.696598 4 C s 39 4.860666 2 C s
45 3.336156 2 C py 64 -2.969136 3 Cl s
80 -2.305169 3 Cl s 111 2.234379 4 C py
148 -2.110868 7 H s 101 2.096628 4 C s
Vector 58 Occ=0.000000D+00 E= 4.803800D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.420653 4 C s 39 -5.455768 2 C s
10 5.153399 1 C s 43 -3.047895 2 C s
109 -3.039079 4 C s 64 2.572780 3 Cl s
46 2.250226 2 C pz 17 -2.094125 1 C pz
128 2.049242 5 H s 101 -1.924817 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940756D-01
MO Center= 7.2D-02, 1.5D-01, 1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.298604 4 C s 10 6.294715 1 C s
43 -5.404853 2 C s 80 3.414396 3 Cl s
14 -3.362018 1 C s 39 -2.468015 2 C s
44 -1.999728 2 C px 46 -1.835923 2 C pz
6 -1.778550 1 C s 45 1.655255 2 C py
Vector 60 Occ=0.000000D+00 E= 4.991666D-01
MO Center= 2.7D-01, 8.1D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.847287 2 C s 10 4.653696 1 C s
14 -4.071876 1 C s 44 -2.551034 2 C px
105 1.950950 4 C s 15 -1.802055 1 C px
77 1.771413 3 Cl px 138 1.672213 6 H s
35 1.387719 2 C s 6 -1.378984 1 C s
Vector 61 Occ=0.000000D+00 E= 5.093363D-01
MO Center= -2.2D-01, 1.1D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.778178 2 C s 14 -11.561054 1 C s
10 8.883395 1 C s 39 -8.533137 2 C s
46 6.729669 2 C pz 109 -5.335001 4 C s
80 -5.233491 3 Cl s 44 -4.647554 2 C px
178 3.619163 10 H s 105 -2.753580 4 C s
Vector 62 Occ=0.000000D+00 E= 5.253011D-01
MO Center= -6.8D-02, -4.3D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.877028 2 C s 14 -11.971302 1 C s
80 -5.540606 3 Cl s 105 -2.774574 4 C s
44 -2.693443 2 C px 64 2.369529 3 Cl s
168 2.261870 9 H s 15 -2.205018 1 C px
177 -2.211786 10 H s 178 -2.096851 10 H s
Vector 63 Occ=0.000000D+00 E= 5.351274D-01
MO Center= 2.5D-01, -5.4D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.308306 2 C s 39 -9.708151 2 C s
109 -4.598251 4 C s 35 2.608384 2 C s
111 -2.409102 4 C py 46 2.075001 2 C pz
45 -2.038792 2 C py 107 1.939323 4 C py
58 1.347831 2 C dzz 53 1.321213 2 C dxx
Vector 64 Occ=0.000000D+00 E= 5.462007D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.735171 4 C s 109 -6.493602 4 C s
43 4.820053 2 C s 39 -3.746643 2 C s
64 -2.407597 3 Cl s 101 -2.340469 4 C s
45 -2.126930 2 C py 138 2.013365 6 H s
127 -1.423521 5 H s 112 1.408793 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.544717D-01
MO Center= -3.4D-01, -3.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.373281 2 C s 10 -7.165378 1 C s
43 3.672887 2 C s 177 -3.259256 10 H s
14 3.232056 1 C s 35 -2.835206 2 C s
80 -2.630240 3 Cl s 6 2.069523 1 C s
158 -2.064753 8 H s 12 1.907103 1 C py
Vector 66 Occ=0.000000D+00 E= 5.707580D-01
MO Center= -3.5D-01, -7.5D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.896253 2 C s 43 -8.318003 2 C s
105 -6.994123 4 C s 80 5.146940 3 Cl s
109 3.713252 4 C s 110 -3.300331 4 C px
46 -3.235057 2 C pz 10 -3.090864 1 C s
35 -2.493682 2 C s 148 -2.390118 7 H s
Vector 67 Occ=0.000000D+00 E= 5.759601D-01
MO Center= -1.0D+00, -7.3D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.362635 1 C s 14 7.344948 1 C s
167 -3.824251 9 H s 43 -3.493363 2 C s
80 -2.940863 3 Cl s 105 2.836125 4 C s
13 -2.569861 1 C pz 6 -2.516314 1 C s
39 2.468452 2 C s 44 2.334450 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911376D-01
MO Center= -1.1D+00, -1.3D-01, -5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.949066 1 C s 147 -3.375600 7 H s
44 2.521171 2 C px 11 -2.364394 1 C px
12 2.273223 1 C py 128 -2.143894 5 H s
137 1.999120 6 H s 148 1.943681 7 H s
110 -1.928202 4 C px 6 -1.916561 1 C s
Vector 69 Occ=0.000000D+00 E= 6.043368D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.460630 2 C s 14 -6.078534 1 C s
80 -4.264614 3 Cl s 105 -4.010650 4 C s
177 -2.449641 10 H s 39 1.974178 2 C s
41 1.855179 2 C py 148 -1.726839 7 H s
12 -1.489600 1 C py 109 -1.430559 4 C s
Vector 70 Occ=0.000000D+00 E= 6.153823D-01
MO Center= -1.2D+00, -5.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.663885 2 C s 80 -5.057062 3 Cl s
11 -3.751856 1 C px 43 3.338754 2 C s
157 -3.077802 8 H s 105 -3.038870 4 C s
14 2.955416 1 C s 35 -2.816660 2 C s
44 2.616213 2 C px 40 -2.500413 2 C px
Vector 71 Occ=0.000000D+00 E= 6.200698D-01
MO Center= -4.2D-02, -2.7D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.032449 1 C s 105 4.375962 4 C s
80 -3.523396 3 Cl s 44 2.957062 2 C px
109 2.815307 4 C s 43 -2.517075 2 C s
41 2.133959 2 C py 137 -1.842171 6 H s
64 1.658957 3 Cl s 127 -1.564317 5 H s
Vector 72 Occ=0.000000D+00 E= 6.224677D-01
MO Center= -2.9D-01, -3.0D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.326556 2 C s 109 -10.521752 4 C s
10 -4.490315 1 C s 64 -4.251873 3 Cl s
39 4.154958 2 C s 14 -3.751609 1 C s
110 2.803572 4 C px 45 -2.449236 2 C py
167 -2.256444 9 H s 46 2.134779 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.409967D-01
MO Center= 2.1D-01, -6.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.188031 2 C s 14 -16.057484 1 C s
39 9.839323 2 C s 109 -8.676863 4 C s
10 -6.215119 1 C s 177 -5.361534 10 H s
64 -5.213816 3 Cl s 105 -3.272951 4 C s
15 -3.205739 1 C px 178 -2.547683 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661214D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.742986 2 C s 109 -15.493154 4 C s
10 8.805288 1 C s 64 -7.500085 3 Cl s
157 -4.987421 8 H s 110 4.029176 4 C px
45 -3.463359 2 C py 46 3.315032 2 C pz
167 -3.325644 9 H s 14 2.712028 1 C s
Vector 75 Occ=0.000000D+00 E= 6.779287D-01
MO Center= 2.2D-01, -1.1D+00, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.427010 1 C s 43 -6.001755 2 C s
80 4.362124 3 Cl s 137 3.922496 6 H s
44 3.599562 2 C px 46 -3.392010 2 C pz
64 -3.221674 3 Cl s 110 -3.037028 4 C px
127 -3.034250 5 H s 106 -2.918259 4 C px
Vector 76 Occ=0.000000D+00 E= 6.956021D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.350298 2 C s 105 -10.526276 4 C s
109 8.649136 4 C s 80 -7.970079 3 Cl s
10 5.360756 1 C s 107 -5.219057 4 C py
41 -4.395383 2 C py 45 4.238735 2 C py
40 3.415797 2 C px 43 2.917096 2 C s
Vector 77 Occ=0.000000D+00 E= 7.320116D-01
MO Center= -2.7D-01, -3.9D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.183320 2 C s 80 -11.166515 3 Cl s
109 -10.694175 4 C s 39 -8.642125 2 C s
64 4.840417 3 Cl s 46 4.667274 2 C pz
14 3.884303 1 C s 105 3.415878 4 C s
35 3.385152 2 C s 157 -3.235496 8 H s
Vector 78 Occ=0.000000D+00 E= 7.423011D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.023499 2 C s 39 -15.180700 2 C s
14 -10.823017 1 C s 10 10.710596 1 C s
109 -7.854354 4 C s 40 4.347891 2 C px
35 4.007584 2 C s 11 3.177439 1 C px
105 2.982008 4 C s 44 -2.502286 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950698D-01
MO Center= -1.3D-01, -8.6D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.737130 2 C s 39 -10.394054 2 C s
14 -8.851197 1 C s 10 4.937070 1 C s
105 3.774561 4 C s 35 2.886577 2 C s
80 -2.420857 3 Cl s 109 -2.281169 4 C s
110 -2.124303 4 C px 11 1.987465 1 C px
Vector 80 Occ=0.000000D+00 E= 8.057256D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.862058 1 C s 106 -2.448819 4 C px
39 2.271623 2 C s 109 2.269933 4 C s
12 2.167424 1 C py 136 1.940225 6 H s
40 1.677009 2 C px 105 -1.673044 4 C s
43 -1.662822 2 C s 147 -1.618166 7 H s
Vector 81 Occ=0.000000D+00 E= 8.562804D-01
MO Center= -4.7D-01, -4.0D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.090491 1 C s 39 -4.663200 2 C s
14 -4.580317 1 C s 105 -3.385294 4 C s
109 2.463269 4 C s 64 2.434112 3 Cl s
6 -1.865496 1 C s 43 1.838211 2 C s
11 1.657902 1 C px 110 -1.427283 4 C px
Vector 82 Occ=0.000000D+00 E= 8.738432D-01
MO Center= 1.4D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213075 2 C s 64 7.538956 3 Cl s
39 -5.477318 2 C s 80 -5.094899 3 Cl s
63 -2.822784 3 Cl s 105 -2.130426 4 C s
90 -1.753118 3 Cl dxx 93 -1.508984 3 Cl dyy
82 1.460892 3 Cl py 83 1.433667 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.131498D-01
MO Center= -1.8D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.218770 2 C s 106 1.731625 4 C px
80 -1.489202 3 Cl s 136 -1.472462 6 H s
40 -1.378710 2 C px 44 1.360259 2 C px
110 -1.275406 4 C px 108 -1.162084 4 C pz
128 -1.165713 5 H s 138 1.083154 6 H s
Vector 84 Occ=0.000000D+00 E= 9.567786D-01
MO Center= -4.7D-01, -9.9D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.154632 4 C px 10 -1.905037 1 C s
40 -1.894740 2 C px 39 1.751289 2 C s
109 -1.610190 4 C s 14 1.137151 1 C s
136 -1.137867 6 H s 42 1.058237 2 C pz
44 1.015355 2 C px 43 0.808849 2 C s
Vector 85 Occ=0.000000D+00 E= 9.695303D-01
MO Center= 3.1D-01, -1.2D+00, -5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.022979 2 C s 109 -6.236632 4 C s
10 -4.120488 1 C s 105 3.886680 4 C s
42 -3.228032 2 C pz 39 -3.163193 2 C s
64 2.784359 3 Cl s 80 -2.762626 3 Cl s
46 1.575171 2 C pz 41 1.495829 2 C py
Vector 86 Occ=0.000000D+00 E= 1.012089D+00
MO Center= -5.1D-01, -4.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.164086 2 C pz 39 4.006339 2 C s
40 -3.238755 2 C px 41 -2.867292 2 C py
105 -2.663437 4 C s 176 2.450686 10 H s
177 2.036392 10 H s 106 1.917560 4 C px
10 -1.843832 1 C s 11 -1.763994 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044519D+00
MO Center= -4.1D-01, -7.1D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.958344 2 C s 43 -3.569698 2 C s
10 -3.309240 1 C s 64 3.205711 3 Cl s
105 -2.909746 4 C s 14 2.221973 1 C s
46 -2.198408 2 C pz 41 -2.093374 2 C py
110 -1.745232 4 C px 6 1.508771 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058447D+00
MO Center= 4.7D-02, -5.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.435722 2 C s 64 -6.234560 3 Cl s
14 2.755584 1 C s 35 -2.228368 2 C s
63 2.075778 3 Cl s 109 1.713485 4 C s
58 -1.626003 2 C dzz 177 -1.446834 10 H s
78 1.399116 3 Cl py 43 -1.329061 2 C s
Vector 89 Occ=0.000000D+00 E= 1.087861D+00
MO Center= -7.6D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.542633 2 C s 105 -5.437582 4 C s
39 4.156299 2 C s 109 -2.015029 4 C s
12 -1.932106 1 C py 107 -1.779687 4 C py
101 1.635218 4 C s 80 -1.604735 3 Cl s
14 -1.482927 1 C s 146 1.339147 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109428D+00
MO Center= -2.7D-01, -9.5D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.585914 4 C s 14 2.508022 1 C s
41 2.502262 2 C py 64 1.916597 3 Cl s
12 -1.875382 1 C py 105 1.874803 4 C s
40 -1.802810 2 C px 39 -1.641249 2 C s
146 1.346055 7 H s 10 -1.293818 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159313D+00
MO Center= -9.1D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.823328 1 C pz 42 -3.763402 2 C pz
10 3.636484 1 C s 43 -2.429529 2 C s
41 -2.161173 2 C py 39 -2.034545 2 C s
166 1.688960 9 H s 6 -1.648949 1 C s
12 1.633442 1 C py 64 1.612450 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186593D+00
MO Center= -9.6D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.743073 2 C s 39 6.987016 2 C s
14 -4.552714 1 C s 10 -4.354160 1 C s
64 -3.609744 3 Cl s 105 -2.840927 4 C s
44 -2.471634 2 C px 109 -2.242664 4 C s
41 -2.208094 2 C py 27 2.094684 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197851D+00
MO Center= -5.6D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.541909 2 C s 109 -4.231476 4 C s
41 3.669862 2 C py 64 -3.362223 3 Cl s
105 -3.239962 4 C s 10 -3.157103 1 C s
46 2.996237 2 C pz 101 2.728229 4 C s
80 -2.453083 3 Cl s 119 2.435293 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.216751D+00
MO Center= -2.1D-01, -7.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.441299 2 C s 14 -4.087419 1 C s
39 -3.248393 2 C s 109 -2.453456 4 C s
42 -2.301695 2 C pz 105 -2.244143 4 C s
10 2.089150 1 C s 101 2.097151 4 C s
41 1.706844 2 C py 35 1.651779 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237561D+00
MO Center= -4.7D-01, -7.3D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.872401 4 C s 101 -3.809527 4 C s
43 -3.302936 2 C s 10 -2.894964 1 C s
119 -2.762648 4 C dxx 124 -2.682727 4 C dzz
46 -2.566002 2 C pz 122 -1.667114 4 C dyy
6 1.615358 1 C s 12 -1.622233 1 C py
Vector 96 Occ=0.000000D+00 E= 1.266789D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.857373 2 C s 105 -10.042333 4 C s
39 9.828993 2 C s 14 -4.318510 1 C s
107 -4.023780 4 C py 10 -3.728273 1 C s
64 -2.612022 3 Cl s 101 2.549300 4 C s
80 -2.422586 3 Cl s 42 2.329074 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285210D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.082569 1 C s 11 3.773028 1 C px
105 -3.599227 4 C s 6 -3.266895 1 C s
109 3.275673 4 C s 29 -3.039750 1 C dzz
40 2.806087 2 C px 27 -2.414884 1 C dyy
157 -1.808697 8 H s 43 -1.692863 2 C s
Vector 98 Occ=0.000000D+00 E= 1.319527D+00
MO Center= -3.5D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.691164 2 C s 40 4.282171 2 C px
109 3.284493 4 C s 10 3.187908 1 C s
11 2.477905 1 C px 24 2.034598 1 C dxx
107 -1.773900 4 C py 127 -1.768869 5 H s
110 -1.734945 4 C px 105 -1.566603 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340738D+00
MO Center= -8.7D-01, -5.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.403464 4 C s 109 -5.271334 4 C s
39 -4.529834 2 C s 41 3.844074 2 C py
10 -3.508178 1 C s 43 2.882094 2 C s
106 -2.344844 4 C px 107 2.340482 4 C py
45 -2.228901 2 C py 64 -1.837267 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345419D+00
MO Center= -6.3D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.232590 2 C s 39 -5.772988 2 C s
14 -4.246713 1 C s 109 -3.657308 4 C s
35 3.190028 2 C s 58 2.904617 2 C dzz
80 -2.393236 3 Cl s 40 2.287595 2 C px
44 -2.249965 2 C px 46 2.067229 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388244D+00
MO Center= -7.8D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.793866 1 C s 40 -2.757633 2 C px
43 -2.533558 2 C s 39 -2.498868 2 C s
119 2.236737 4 C dxx 136 -2.123961 6 H s
101 1.961670 4 C s 10 -1.841844 1 C s
11 1.669386 1 C px 122 1.583874 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402716D+00
MO Center= -3.4D-01, -5.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.605295 1 C s 39 3.369479 2 C s
6 -3.276467 1 C s 24 -2.808548 1 C dxx
43 -2.620253 2 C s 40 -2.336597 2 C px
27 -2.192822 1 C dyy 146 2.142704 7 H s
29 -1.834467 1 C dzz 57 -1.746147 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432934D+00
MO Center= -7.4D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.937233 2 C s 146 -2.888905 7 H s
10 -2.789248 1 C s 101 2.429798 4 C s
41 2.297846 2 C py 27 2.259426 1 C dyy
39 -2.268035 2 C s 119 2.262603 4 C dxx
80 -2.198128 3 Cl s 14 -2.141185 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456862D+00
MO Center= -1.6D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.510194 2 C s 39 -6.336786 2 C s
109 -3.525374 4 C s 40 3.094838 2 C px
14 -2.820219 1 C s 56 2.825123 2 C dyy
6 2.796766 1 C s 29 2.658826 1 C dzz
24 2.609452 1 C dxx 35 2.516916 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478757D+00
MO Center= -4.1D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.106093 2 C s 109 -7.255350 4 C s
39 5.790647 2 C s 177 -3.888870 10 H s
14 -3.677144 1 C s 80 -3.013890 3 Cl s
10 -1.941969 1 C s 28 -1.799800 1 C dyz
26 1.490188 1 C dxz 40 -1.428869 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493834D+00
MO Center= -3.5D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.240886 2 C s 43 -7.496893 2 C s
109 5.878148 4 C s 10 -3.693794 1 C s
105 -3.348940 4 C s 35 -3.200423 2 C s
137 -2.434416 6 H s 53 -2.207634 2 C dxx
106 2.066933 4 C px 167 2.060873 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499866D+00
MO Center= -6.3D-01, -8.4D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.178083 4 C s 156 3.474642 8 H s
109 -3.066479 4 C s 13 -2.845049 1 C pz
166 -2.837696 9 H s 126 2.762755 5 H s
28 2.676209 1 C dyz 176 -2.505318 10 H s
122 -2.218665 4 C dyy 101 -1.911620 4 C s
Vector 108 Occ=0.000000D+00 E= 1.515101D+00
MO Center= -7.3D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.263662 1 C s 6 -5.279504 1 C s
29 -4.856352 1 C dzz 14 -3.810589 1 C s
39 -3.642937 2 C s 166 3.451758 9 H s
27 -3.375403 1 C dyy 24 -3.307332 1 C dxx
43 -2.733465 2 C s 156 2.746301 8 H s
Vector 109 Occ=0.000000D+00 E= 1.535877D+00
MO Center= -6.9D-02, -1.3D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.806538 2 C s 39 -7.760848 2 C s
10 6.704640 1 C s 35 3.486944 2 C s
6 -3.350563 1 C s 80 -3.181324 3 Cl s
105 3.072818 4 C s 14 -3.024842 1 C s
58 3.015820 2 C dzz 56 2.905921 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.583923D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.043129 4 C s 39 -6.978920 2 C s
109 -6.986983 4 C s 43 6.585493 2 C s
10 4.315257 1 C s 124 -2.602082 4 C dzz
14 2.525971 1 C s 53 2.535805 2 C dxx
157 -2.498162 8 H s 26 -2.414017 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.600139D+00
MO Center= -5.5D-01, -6.3D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.603783 2 C s 10 -7.279930 1 C s
43 -5.171423 2 C s 109 3.871665 4 C s
56 -3.302655 2 C dyy 35 -3.153669 2 C s
58 -3.013690 2 C dzz 53 -2.616255 2 C dxx
167 2.110721 9 H s 46 -1.915618 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.622267D+00
MO Center= -7.5D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.203771 2 C s 105 -7.049542 4 C s
10 5.914129 1 C s 176 -3.304205 10 H s
55 -2.954082 2 C dxz 26 -2.581890 1 C dxz
177 -2.578463 10 H s 80 -2.525499 3 Cl s
39 2.435520 2 C s 14 -2.406617 1 C s
Vector 113 Occ=0.000000D+00 E= 1.632801D+00
MO Center= -1.1D+00, -3.2D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.231999 2 C s 14 10.049392 1 C s
43 -8.088930 2 C s 35 -5.568446 2 C s
58 -4.594511 2 C dzz 105 -4.252184 4 C s
176 4.106076 10 H s 6 3.653964 1 C s
56 -3.493029 2 C dyy 53 -3.066120 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734523D+00
MO Center= -3.2D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.716530 3 Cl s 136 -5.109246 6 H s
109 4.497595 4 C s 10 4.315340 1 C s
119 4.203638 4 C dxx 6 -3.664529 1 C s
27 -3.437987 1 C dyy 43 -3.158209 2 C s
176 2.966023 10 H s 146 2.932335 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763166D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.001401 3 Cl s 43 -4.852114 2 C s
14 -4.480466 1 C s 126 4.360012 5 H s
64 -4.241931 3 Cl s 101 -3.392441 4 C s
54 -3.264705 2 C dxy 6 -3.226742 1 C s
123 3.027502 4 C dyz 53 2.725215 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832272D+00
MO Center= 2.7D-01, 3.6D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.450030 3 Cl s 39 -5.902124 2 C s
80 -5.263114 3 Cl s 90 -4.369082 3 Cl dxx
93 -4.361186 3 Cl dyy 95 -4.379006 3 Cl dzz
35 3.113311 2 C s 53 2.850585 2 C dxx
136 2.657431 6 H s 58 2.512590 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357199D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.096055 4 C s 74 -1.624446 3 Cl px
14 -1.601795 1 C s 71 1.456531 3 Cl px
43 -1.282173 2 C s 75 1.231427 3 Cl py
72 -1.112820 3 Cl py 77 0.954671 3 Cl px
78 -0.797366 3 Cl py 146 -0.715891 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372935D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611621 2 C s 39 -2.699835 2 C s
76 1.589893 3 Cl pz 73 -1.429656 3 Cl pz
80 -1.286374 3 Cl s 109 -1.256327 4 C s
74 -1.210511 3 Cl px 14 -1.135468 1 C s
10 1.083487 1 C s 71 1.072566 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458342D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.529829 2 C s 39 2.985808 2 C s
14 -2.130385 1 C s 10 -1.839631 1 C s
105 -1.842948 4 C s 109 -1.582850 4 C s
85 1.153509 3 Cl dxy 6 0.830656 1 C s
86 -0.783533 3 Cl dxz 176 -0.765806 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478680D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.182669 2 C s 105 -1.997372 4 C s
109 -1.769417 4 C s 10 1.659272 1 C s
14 1.302365 1 C s 80 -1.094310 3 Cl s
107 -0.927500 4 C py 46 0.900115 2 C pz
40 0.819905 2 C px 86 -0.812477 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.493010D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.063506 3 Cl s 75 1.561062 3 Cl py
109 -1.345043 4 C s 42 1.333677 2 C pz
76 1.272221 3 Cl pz 72 -1.174691 3 Cl py
45 -1.096097 2 C py 39 1.048278 2 C s
73 -0.937241 3 Cl pz 43 -0.899773 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542522D+00
MO Center= 7.9D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824880 2 C s 40 -1.521946 2 C px
10 -1.474140 1 C s 156 1.120707 8 H s
86 1.111458 3 Cl dxz 101 1.097695 4 C s
136 -1.058868 6 H s 126 -1.047573 5 H s
43 1.001858 2 C s 92 -0.906865 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589708D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.144002 2 C s 14 2.980485 1 C s
39 2.972681 2 C s 109 1.794268 4 C s
41 -1.204181 2 C py 46 1.195021 2 C pz
105 -0.991591 4 C s 80 -0.942351 3 Cl s
177 0.935654 10 H s 126 0.875471 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646826D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.887515 2 C s 176 2.691134 10 H s
146 -2.665280 7 H s 39 -2.488306 2 C s
109 -2.339848 4 C s 156 2.207872 8 H s
13 -1.864432 1 C pz 42 1.702732 2 C pz
136 -1.344435 6 H s 14 -1.282429 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739485D+00
MO Center= 1.5D-01, 1.0D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.256526 3 Cl s 43 -3.792343 2 C s
39 -3.122384 2 C s 14 2.187196 1 C s
136 -1.937205 6 H s 166 1.557777 9 H s
94 1.359567 3 Cl dyz 42 -1.303800 2 C pz
90 -1.291283 3 Cl dxx 88 -1.116964 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754570D+00
MO Center= -2.3D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.651020 3 Cl s 109 4.037872 4 C s
166 -2.889286 9 H s 43 -2.550139 2 C s
136 2.527080 6 H s 39 -1.665271 2 C s
41 -1.610940 2 C py 63 -1.458315 3 Cl s
45 1.427048 2 C py 90 -1.250691 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791112D+00
MO Center= 1.6D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.113288 5 H s 109 2.647684 4 C s
101 -1.702572 4 C s 128 -1.448401 5 H s
43 -1.401552 2 C s 136 1.373145 6 H s
125 -1.295266 5 H s 108 -1.225557 4 C pz
119 -1.147330 4 C dxx 14 1.048908 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859150D+00
MO Center= -3.2D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.012936 7 H s 43 -2.981083 2 C s
14 2.750446 1 C s 136 -2.744092 6 H s
12 -1.741548 1 C py 106 1.654783 4 C px
39 1.594304 2 C s 10 -1.462510 1 C s
156 1.191758 8 H s 110 -1.097333 4 C px
Vector 129 Occ=0.000000D+00 E= 2.892918D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.031671 10 H s 10 -2.271638 1 C s
166 1.621085 9 H s 14 1.519960 1 C s
126 -1.404380 5 H s 104 1.184643 4 C pz
40 -1.168575 2 C px 136 0.987678 6 H s
57 0.923541 2 C dyz 184 0.903914 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.940207D+00
MO Center= -1.8D-01, -4.0D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.300783 10 H s 156 -2.305518 8 H s
136 -2.166089 6 H s 42 2.074697 2 C pz
35 -1.651475 2 C s 106 1.655602 4 C px
41 -1.546052 2 C py 178 -1.443265 10 H s
105 -1.357773 4 C s 46 -1.322221 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991922D+00
MO Center= -3.8D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160182 1 C s 43 -5.065249 2 C s
166 2.715660 9 H s 156 2.024965 8 H s
101 -1.934218 4 C s 126 1.924341 5 H s
109 1.885430 4 C s 136 1.884792 6 H s
6 -1.805924 1 C s 146 1.610492 7 H s
Vector 132 Occ=0.000000D+00 E= 3.049147D+00
MO Center= -5.3D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.831564 8 H s 10 2.722380 1 C s
126 1.931128 5 H s 166 -1.633571 9 H s
105 -1.357995 4 C s 106 1.041090 4 C px
43 0.970114 2 C s 164 0.932385 8 H pz
6 0.889672 1 C s 123 0.886651 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.154990D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.535499 7 H s 136 1.683714 6 H s
10 -1.495437 1 C s 43 -1.450411 2 C s
12 -1.235984 1 C py 109 1.109050 4 C s
105 -1.077296 4 C s 25 0.771931 1 C dxy
120 0.771833 4 C dxy 58 0.739025 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210579D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.481154 2 C s 166 -2.284168 9 H s
156 1.391739 8 H s 28 1.344877 1 C dyz
13 -1.273001 1 C pz 26 1.100078 1 C dxz
176 1.082956 10 H s 80 -0.959336 3 Cl s
17 0.884534 1 C pz 42 0.839953 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250855D+00
MO Center= -9.9D-01, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.589823 2 C s 109 -1.853322 4 C s
156 1.607436 8 H s 14 -1.416001 1 C s
39 -1.366099 2 C s 146 -1.126179 7 H s
26 0.980075 1 C dxz 126 0.970765 5 H s
58 0.866383 2 C dzz 176 -0.795170 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333997D+00
MO Center= 1.7D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.757245 5 H s 10 1.736633 1 C s
43 -1.743294 2 C s 121 -1.133308 4 C dxz
146 -1.083562 7 H s 120 0.977934 4 C dxy
115 0.956295 4 C dxz 105 0.872304 4 C s
123 -0.871567 4 C dyz 166 -0.857433 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352326D+00
MO Center= 3.2D-01, -1.4D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.621559 1 C s 39 -1.948872 2 C s
120 -1.574505 4 C dxy 40 1.408231 2 C px
114 1.081669 4 C dxy 109 1.026712 4 C s
106 -0.987633 4 C px 42 -0.946449 2 C pz
53 0.922426 2 C dxx 176 -0.925957 10 H s
Vector 138 Occ=0.000000D+00 E= 3.383838D+00
MO Center= 2.6D-02, -4.0D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.936725 2 C s 109 -2.339098 4 C s
35 1.823506 2 C s 41 -1.806842 2 C py
53 1.629369 2 C dxx 64 1.597007 3 Cl s
40 -1.564559 2 C px 80 -1.437141 3 Cl s
10 -1.426249 1 C s 101 -1.429591 4 C s
Vector 139 Occ=0.000000D+00 E= 3.422691D+00
MO Center= -7.4D-01, -5.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.976155 1 C s 39 -3.552988 2 C s
11 2.573340 1 C px 6 -2.374260 1 C s
43 -2.106727 2 C s 40 2.049977 2 C px
146 1.927119 7 H s 109 1.849294 4 C s
27 -1.811392 1 C dyy 29 -1.777996 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.444831D+00
MO Center= 6.0D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.269218 4 C s 10 -2.112122 1 C s
39 -1.501082 2 C s 42 -1.431946 2 C pz
109 -1.309946 4 C s 137 1.288573 6 H s
126 -1.184849 5 H s 110 -1.001041 4 C px
136 -0.965618 6 H s 138 0.864797 6 H s
Vector 141 Occ=0.000000D+00 E= 3.495685D+00
MO Center= -1.3D-01, -8.9D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477350 4 C s 6 1.191626 1 C s
53 -1.150917 2 C dxx 27 1.103119 1 C dyy
43 -1.099746 2 C s 146 -1.020917 7 H s
35 -0.955602 2 C s 24 0.887049 1 C dxx
156 -0.859387 8 H s 136 0.764185 6 H s
Vector 142 Occ=0.000000D+00 E= 3.517335D+00
MO Center= -4.5D-01, -6.7D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186502 2 C pz 43 -2.056524 2 C s
109 1.722976 4 C s 101 -1.666774 4 C s
176 1.566266 10 H s 40 1.529310 2 C px
136 1.501836 6 H s 11 1.390147 1 C px
41 -1.390815 2 C py 10 1.330818 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530400D+00
MO Center= -5.0D-01, -5.3D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.758818 2 C s 10 -2.891864 1 C s
40 -2.642747 2 C px 11 -1.870398 1 C px
43 -1.855916 2 C s 14 1.522962 1 C s
26 -1.436066 1 C dxz 101 1.296980 4 C s
42 1.220315 2 C pz 105 -1.197819 4 C s
Vector 144 Occ=0.000000D+00 E= 3.539731D+00
MO Center= -8.2D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.396620 2 C s 41 2.121080 2 C py
25 -1.620083 1 C dxy 10 1.520283 1 C s
39 -1.520037 2 C s 12 -1.338078 1 C py
136 -1.286821 6 H s 57 1.252651 2 C dyz
109 -1.178245 4 C s 28 1.058897 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.566013D+00
MO Center= -7.8D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.140443 8 H s 57 1.859563 2 C dyz
105 -1.800007 4 C s 9 -1.747900 1 C pz
10 1.435828 1 C s 176 1.371257 10 H s
109 1.152930 4 C s 11 1.072795 1 C px
126 -1.074641 5 H s 40 1.053890 2 C px
Vector 146 Occ=0.000000D+00 E= 3.594636D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.246922 2 C s 109 3.050675 4 C s
43 -2.998433 2 C s 105 -2.005557 4 C s
176 1.960285 10 H s 42 1.711281 2 C pz
58 -1.608471 2 C dzz 41 -1.596365 2 C py
106 1.354883 4 C px 54 1.342673 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647254D+00
MO Center= -1.8D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.998461 2 C s 105 -2.863162 4 C s
55 2.735638 2 C dxz 176 2.572293 10 H s
156 2.194096 8 H s 109 2.037882 4 C s
54 -1.836377 2 C dxy 107 -1.684083 4 C py
6 -1.647640 1 C s 166 1.432563 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668920D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.845709 2 C s 105 -3.319121 4 C s
39 2.875645 2 C s 6 2.583304 1 C s
14 -2.531774 1 C s 176 -2.455042 10 H s
107 -2.386610 4 C py 40 2.275422 2 C px
146 -1.908668 7 H s 166 -1.911525 9 H s
Vector 149 Occ=0.000000D+00 E= 3.692824D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.947298 8 H s 9 2.872342 1 C pz
166 2.832522 9 H s 28 -2.373759 1 C dyz
13 2.247252 1 C pz 176 2.129948 10 H s
57 2.051305 2 C dyz 39 1.856718 2 C s
43 1.795404 2 C s 105 -1.633870 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711650D+00
MO Center= -7.9D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.136244 7 H s 43 2.960064 2 C s
8 -2.687782 1 C py 126 -2.651936 5 H s
166 -2.297700 9 H s 12 -1.921141 1 C py
55 1.634538 2 C dxz 109 -1.592519 4 C s
25 1.566548 1 C dxy 121 -1.417416 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736153D+00
MO Center= -2.9D-01, -6.8D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.880443 2 C s 14 -3.485698 1 C s
109 -3.026937 4 C s 101 2.904255 4 C s
136 -2.815409 6 H s 119 2.505950 4 C dxx
176 -2.119952 10 H s 126 -2.095448 5 H s
58 1.869203 2 C dzz 54 1.667493 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.805206D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.460092 7 H s 120 -1.372576 4 C dxy
136 -1.348266 6 H s 54 -1.315252 2 C dxy
102 1.251616 4 C px 126 1.042099 5 H s
119 0.987357 4 C dxx 123 0.955058 4 C dyz
8 -0.859225 1 C py 27 -0.712653 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.851626D+00
MO Center= -5.8D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.565231 6 H s 102 2.345478 4 C px
120 -2.015294 4 C dxy 146 1.719548 7 H s
123 1.689528 4 C dyz 126 1.585510 5 H s
39 -1.567226 2 C s 119 1.560074 4 C dxx
109 -1.408792 4 C s 104 -1.149263 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949793D+00
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.649000 2 C s 136 0.903717 6 H s
25 -0.846510 1 C dxy 176 -0.835749 10 H s
102 -0.738745 4 C px 39 0.721602 2 C s
119 -0.690600 4 C dxx 8 0.627022 1 C py
109 -0.568626 4 C s 132 -0.545538 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979090D+00
MO Center= -7.6D-01, -6.1D-01, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.915071 1 C s 109 -1.587029 4 C s
11 -1.504260 1 C px 136 -1.268117 6 H s
105 1.238389 4 C s 157 -1.151260 8 H s
57 1.131686 2 C dyz 40 -1.108448 2 C px
176 1.104968 10 H s 46 1.058912 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.007092D+00
MO Center= 7.3D-01, -1.8D+00, -1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.988086 2 C s 39 1.556922 2 C s
10 -0.991742 1 C s 109 -0.974912 4 C s
80 -0.968932 3 Cl s 64 -0.889373 3 Cl s
141 0.844537 6 H pz 144 -0.747767 6 H pz
108 0.647531 4 C pz 127 -0.639487 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020336D+00
MO Center= 2.3D-01, -1.6D+00, -3.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.694301 2 C s 14 -1.237050 1 C s
39 -0.972321 2 C s 80 -0.890915 3 Cl s
121 -0.881533 4 C dxz 44 -0.715735 2 C px
136 -0.621062 6 H s 120 -0.609033 4 C dxy
131 0.552526 5 H pz 114 0.546588 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.042893D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.186388 2 C pz 176 1.078829 10 H s
136 1.072423 6 H s 14 -0.931414 1 C s
46 0.877851 2 C pz 105 -0.879326 4 C s
177 0.848009 10 H s 39 0.839232 2 C s
64 -0.835412 3 Cl s 119 -0.817740 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.061234D+00
MO Center= -9.6D-01, -6.0D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.220825 1 C s 43 -2.137977 2 C s
11 -1.156075 1 C px 44 0.985959 2 C px
126 -0.851276 5 H s 147 -0.849385 7 H s
39 -0.840114 2 C s 6 0.807763 1 C s
105 0.799769 4 C s 64 0.795113 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098663D+00
MO Center= -3.2D-01, -6.0D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.655629 2 C s 41 1.511626 2 C py
39 -1.395871 2 C s 105 1.163321 4 C s
40 1.049345 2 C px 14 -0.938821 1 C s
136 -0.910377 6 H s 166 0.836282 9 H s
64 -0.799899 3 Cl s 119 0.770952 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117024D+00
MO Center= -7.4D-01, -7.3D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.893317 2 C s 105 -1.262048 4 C s
43 -1.163711 2 C s 13 0.942500 1 C pz
14 0.944635 1 C s 107 -0.852773 4 C py
101 0.703702 4 C s 151 0.699797 7 H pz
154 -0.690484 7 H pz 35 -0.684224 2 C s
Vector 162 Occ=0.000000D+00 E= 4.137124D+00
MO Center= -1.7D-01, -1.3D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.150173 4 C s 41 1.354235 2 C py
10 -1.022383 1 C s 42 -1.021761 2 C pz
39 -1.005574 2 C s 182 0.977152 10 H px
179 -0.932022 10 H px 107 0.922842 4 C py
40 -0.899439 2 C px 36 0.781455 2 C px
Vector 163 Occ=0.000000D+00 E= 4.151222D+00
MO Center= -1.4D+00, -3.8D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140542 1 C py 41 -0.931104 2 C py
163 -0.835187 8 H py 160 0.822089 8 H py
28 0.772725 1 C dyz 43 0.736614 2 C s
13 0.713880 1 C pz 14 -0.678239 1 C s
40 0.637769 2 C px 10 0.631688 1 C s
Vector 164 Occ=0.000000D+00 E= 4.193465D+00
MO Center= -4.4D-01, -1.3D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.013219 2 C s 105 -2.388964 4 C s
107 -1.520743 4 C py 10 -1.427483 1 C s
106 1.119695 4 C px 35 -0.941349 2 C s
12 0.894669 1 C py 41 -0.874335 2 C py
101 0.749991 4 C s 40 -0.725466 2 C px
Vector 165 Occ=0.000000D+00 E= 4.283852D+00
MO Center= -1.0D+00, -6.9D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.272193 1 C s 39 -1.992396 2 C s
105 1.957720 4 C s 11 1.426947 1 C px
126 -1.117840 5 H s 121 -1.040459 4 C dxz
40 -1.014644 2 C px 64 -0.876367 3 Cl s
103 -0.834231 4 C py 14 0.825228 1 C s
Vector 166 Occ=0.000000D+00 E= 4.303316D+00
MO Center= -6.8D-01, -6.5D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711491 2 C s 39 3.048716 2 C s
136 2.199688 6 H s 105 -2.078876 4 C s
109 -2.030334 4 C s 64 -1.662594 3 Cl s
14 1.626936 1 C s 119 -1.429543 4 C dxx
126 1.323979 5 H s 121 1.266926 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568154D+00
MO Center= -2.7D-01, -6.9D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.317355 2 C s 64 3.478640 3 Cl s
80 -3.429987 3 Cl s 14 2.340121 1 C s
63 2.041415 3 Cl s 93 -1.396899 3 Cl dyy
95 -1.363868 3 Cl dzz 90 -1.319846 3 Cl dxx
62 -1.130157 3 Cl s 177 -1.082955 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607615D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.824389 3 Cl s 63 6.611332 3 Cl s
90 -4.190829 3 Cl dxx 93 -4.125806 3 Cl dyy
95 -4.113489 3 Cl dzz 43 -3.749213 2 C s
109 3.672880 4 C s 62 -3.571523 3 Cl s
84 -3.101717 3 Cl dxx 87 -3.111976 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837247D+00
MO Center= -2.1D-01, -8.2D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.721437 2 C s 36 -1.539659 2 C px
7 -1.346095 1 C px 80 -1.242653 3 Cl s
40 -1.061612 2 C px 39 -0.965096 2 C s
64 0.962846 3 Cl s 14 -0.956438 1 C s
24 -0.918595 1 C dxx 103 0.908383 4 C py
Vector 170 Occ=0.000000D+00 E= 4.971271D+00
MO Center= 5.9D-02, -9.2D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733452 2 C s 14 -1.813636 1 C s
103 -1.231870 4 C py 109 -1.146343 4 C s
37 -1.135510 2 C py 38 0.967227 2 C pz
56 0.967050 2 C dyy 101 -0.924689 4 C s
10 0.882405 1 C s 177 -0.867719 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998513D+00
MO Center= 1.9D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.123461 4 C px 102 1.065697 4 C px
137 1.056375 6 H s 46 -0.961264 2 C pz
139 0.865054 6 H px 138 0.750463 6 H s
9 0.721731 1 C pz 156 -0.720343 8 H s
127 -0.691451 5 H s 178 -0.676324 10 H s
Vector 172 Occ=0.000000D+00 E= 5.034740D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.386427 4 C s 166 -1.285105 9 H s
22 1.117377 1 C dyz 126 1.074549 5 H s
8 -1.059123 1 C py 9 -1.046961 1 C pz
64 1.015141 3 Cl s 55 -0.782908 2 C dxz
176 -0.767368 10 H s 19 0.675053 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050623D+00
MO Center= -1.3D+00, -3.1D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664698 2 C s 109 -2.122758 4 C s
8 1.171096 1 C py 146 -1.173373 7 H s
54 1.015693 2 C dxy 9 -0.970528 1 C pz
14 -0.879566 1 C s 39 -0.849962 2 C s
156 0.796844 8 H s 150 0.768685 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711376D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.035157 2 C s 101 5.378807 4 C s
43 -4.214308 2 C s 35 3.896727 2 C s
105 3.461080 4 C s 113 -2.350912 4 C dxx
116 -2.362492 4 C dyy 118 -2.345984 4 C dzz
50 -2.264013 2 C dyy 47 -2.237608 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794705D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.114082 1 C s 6 5.906720 1 C s
39 3.545090 2 C s 105 -3.148862 4 C s
18 -2.827024 1 C dxx 21 -2.822358 1 C dyy
23 -2.830052 1 C dzz 27 -2.278463 1 C dyy
24 -2.222557 1 C dxx 35 2.197066 2 C s
Vector 176 Occ=0.000000D+00 E= 8.839779D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586065 2 C s 105 -5.062312 4 C s
10 -4.708931 1 C s 101 -3.822342 4 C s
35 3.570044 2 C s 6 -2.866345 1 C s
52 -2.020083 2 C dzz 50 -1.989029 2 C dyy
58 -1.986862 2 C dzz 47 -1.960955 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441540D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023227 3 Cl s 63 4.805680 3 Cl s
61 -3.153943 3 Cl s 84 -2.579850 3 Cl dxx
87 -2.582711 3 Cl dyy 89 -2.582205 3 Cl dzz
90 -2.008507 3 Cl dxx 93 -1.994359 3 Cl dyy
95 -1.995267 3 Cl dzz 80 -1.478167 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613707D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596102 3 Cl pz 67 2.573907 3 Cl pz
69 -2.283666 3 Cl py 66 -2.263906 3 Cl py
43 1.845270 2 C s 73 -1.850464 3 Cl pz
72 1.624804 3 Cl py 109 -1.174347 4 C s
76 1.013973 3 Cl pz 39 -0.899707 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615912D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251843 3 Cl px 65 3.224468 3 Cl px
71 -2.318620 3 Cl px 74 1.270607 3 Cl px
69 -0.909623 3 Cl py 66 -0.902012 3 Cl py
70 -0.752400 3 Cl pz 67 -0.746151 3 Cl pz
72 0.649730 3 Cl py 77 -0.594020 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723058D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506735 3 Cl py 69 2.503138 3 Cl py
67 2.224079 3 Cl pz 70 2.220612 3 Cl pz
39 1.987822 2 C s 72 -1.944892 3 Cl py
73 -1.728766 3 Cl pz 43 -1.415275 2 C s
75 1.405992 3 Cl py 76 1.258608 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463044D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.856655 4 C s 39 5.646642 2 C s
101 5.595185 4 C s 97 -3.943746 4 C s
43 -3.629246 2 C s 116 -2.397110 4 C dyy
118 -2.386276 4 C dzz 113 -2.362440 4 C dxx
14 2.310018 1 C s 96 2.240328 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496440D+01
MO Center= -1.2D+00, -4.1D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316298 1 C s 6 5.387899 1 C s
2 -4.064790 1 C s 39 3.991562 2 C s
105 -3.347040 4 C s 18 -2.484116 1 C dxx
24 -2.490163 1 C dxx 21 -2.453239 1 C dyy
23 -2.464511 1 C dzz 27 -2.409129 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535647D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.091454 2 C s 10 -5.611129 1 C s
105 -4.760906 4 C s 35 3.917881 2 C s
31 -3.780415 2 C s 43 -3.553452 2 C s
58 -2.914566 2 C dzz 53 -2.777936 2 C dxx
56 -2.786655 2 C dyy 109 2.700127 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764377 3 Cl s
59 -1.555374 3 Cl s 64 1.153509 3 Cl s
63 1.091525 3 Cl s 62 0.778582 3 Cl s
84 -0.619321 3 Cl dxx 87 -0.619876 3 Cl dyy
89 -0.619774 3 Cl dzz 90 -0.455888 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.964 0.994 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.799 0.760 0.984 0.892
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.876 0.843 0.833 0.672 0.608 0.580 0.881 0.639 0.952 0.706
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.676 0.933 0.734 0.673 0.993 0.969 0.983 0.990 0.963 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.970 0.991 0.975 0.977 0.995 0.994 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.982 0.953 0.940 0.919 0.988 0.793 0.783 0.845 0.823 0.714
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.727 0.986 0.976 0.809 0.807 0.970 0.982 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.996 0.983 0.957 0.946 0.994 0.986 0.976 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.859 0.859
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 0.998 0.997 0.993 0.998 0.898 0.906 0.934 0.930 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.930 0.962 0.980 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.994 0.993 0.981 0.836 0.830 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.963 0.964 0.962 0.886 0.907 0.938
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.838 0.904 0.978 0.960 0.945 0.936 0.858 0.883 0.982 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.966 0.994 0.992 0.985 0.732 0.991 0.763 0.954 0.990 0.960
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.935 0.982 0.979 0.970 0.731 0.730 0.968 0.979 0.977 0.723
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.724 0.938 0.954 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02087080 y = 0.07239790 z = 0.21060276
moments of inertia (a.u.)
------------------
376.915110022760 -38.976824926542 -86.992332417017
-38.976824926542 305.113423192781 -110.898260895945
-86.992332417017 -110.898260895945 466.592338687881
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298070 0.963710 1.933812 -3.195591
1 0 1 0 -0.621217 2.282825 -0.235266 -2.668776
1 0 0 1 -0.546164 -2.517269 -2.730465 4.701569
2 2 0 0 -23.810532 -74.224004 -72.466138 122.879611
2 1 1 0 -0.606806 -7.551322 -9.815048 16.759564
2 1 0 1 -0.429898 -23.705754 -23.477668 46.753523
2 0 2 0 -24.810794 -93.039664 -82.678215 150.907085
2 0 1 1 -0.939667 -28.794445 -26.589063 54.443841
2 0 0 2 -24.568458 -45.071022 -42.995586 63.498150
Line search:
step= 1.00 grad=-3.3D-06 hess= 1.4D-06 energy= -578.048469 mode=accept
new step= 1.00 predicted energy= -578.048469
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55720472 -0.30614948 -0.54910098
2 C 6.0000 -0.04385039 -0.29925293 -0.51117408
3 Cl 17.0000 0.49155216 0.97477804 0.73911694
4 C 6.0000 0.55749220 -1.58038255 -0.13357933
5 H 1.0000 0.03977198 -2.22447258 0.56185428
6 H 1.0000 1.59064053 -1.78789974 -0.36279128
7 H 1.0000 -1.94526528 0.68449969 -0.77622053
8 H 1.0000 -1.95552475 -0.62509297 0.41374254
9 H 1.0000 -1.89539267 -1.00388749 -1.31694626
10 H 1.0000 0.37972679 0.08808075 -1.43353692
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.1046691064
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1955912551 -2.6687758303 4.7015692766
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5452.7
Time prior to 1st pass: 5452.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484689853 -7.34D+02 2.38D-06 3.40D-08 5475.1
2.54D-06 3.92D-08
d= 0,ls=0.0,diis 2 -578.0484689971 -1.18D-08 2.33D-06 3.77D-08 5497.5
2.42D-06 3.69D-08
Total DFT energy = -578.048468997053
One electron energy = -1102.674698207436
Coulomb energy = 415.185839361831
Exchange-Corr. energy = -46.664279257894
Nuclear repulsion energy = 156.104669106446
Numeric. integr. density = 40.999991024282
Total iterative time = 44.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061580D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453159 2 C s
39 0.072696 2 C s 43 -0.026942 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056968D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453599 4 C s
105 0.048906 4 C s 101 0.031533 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054755D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453584 1 C s
10 0.052626 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794932D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521158D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940685 3 Cl py 67 0.764041 3 Cl pz
65 0.254851 3 Cl px 69 0.255027 3 Cl py
70 0.207137 3 Cl pz 68 0.069097 3 Cl px
72 0.034733 3 Cl py 73 0.028486 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513664D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.740839 3 Cl py 65 0.736934 3 Cl px
67 0.665818 3 Cl pz 69 -0.200737 3 Cl py
68 0.199682 3 Cl px 70 0.180411 3 Cl pz
71 0.026631 3 Cl px 72 -0.026527 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513280D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962844 3 Cl px 67 -0.712233 3 Cl pz
66 0.317651 3 Cl py 68 0.260888 3 Cl px
70 -0.192980 3 Cl pz 69 0.086071 3 Cl py
71 0.034701 3 Cl px 73 -0.025697 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651097D-01
MO Center= 8.2D-02, 6.4D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423365 3 Cl s 35 0.312214 2 C s
62 -0.247416 3 Cl s 101 0.169533 4 C s
6 0.149396 1 C s 64 0.136755 3 Cl s
61 -0.128708 3 Cl s 31 -0.109182 2 C s
105 0.091271 4 C s 80 0.088901 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581506D-01
MO Center= -6.5D-04, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500756 3 Cl s 62 -0.291898 3 Cl s
6 -0.215071 1 C s 101 -0.205729 4 C s
64 0.195410 3 Cl s 35 -0.165578 2 C s
61 -0.152147 3 Cl s 105 -0.100475 4 C s
109 -0.098441 4 C s 43 0.089689 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966273D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340822 4 C s 6 0.334521 1 C s
105 -0.166791 4 C s 10 0.129330 1 C s
2 -0.118635 1 C s 97 0.118622 4 C s
36 -0.098404 2 C px 1 -0.077473 1 C s
96 0.076627 4 C s 146 0.069649 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740920D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336456 2 C s 101 -0.207369 4 C s
6 -0.159054 1 C s 63 -0.156791 3 Cl s
176 0.116705 10 H s 105 -0.112352 4 C s
175 0.111407 10 H s 31 -0.102454 2 C s
64 -0.097017 3 Cl s 103 0.096204 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647322D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194591 2 C s 102 0.184766 4 C px
136 0.156018 6 H s 38 -0.148697 2 C pz
98 0.128277 4 C px 135 0.115492 6 H s
42 -0.108874 2 C pz 9 -0.100181 1 C pz
34 -0.097447 2 C pz 176 0.096178 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233392D-01
MO Center= -6.5D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179302 1 C py 37 0.156044 2 C py
166 -0.152626 9 H s 64 -0.148938 3 Cl s
76 -0.137749 3 Cl pz 75 -0.123711 3 Cl py
4 0.122596 1 C py 74 -0.116944 3 Cl px
165 -0.114610 9 H s 12 0.113757 1 C py
Vector 15 Occ=1.000000D+00 E=-5.110227D-01
MO Center= -2.5D-01, -9.3D-01, -9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186143 4 C py 126 -0.164823 5 H s
36 0.142295 2 C px 156 0.135833 8 H s
99 0.126085 4 C py 7 -0.122777 1 C px
75 -0.122817 3 Cl py 125 -0.122313 5 H s
9 0.112030 1 C pz 38 0.110497 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.569015D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.181983 2 C px 7 0.169280 1 C px
75 0.155696 3 Cl py 40 -0.141779 2 C px
102 0.123916 4 C px 104 -0.123917 4 C pz
9 0.121910 1 C pz 76 0.120405 3 Cl pz
136 0.117837 6 H s 32 -0.116976 2 C px
Vector 17 Occ=1.000000D+00 E=-4.471759D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170336 1 C py 156 -0.165434 8 H s
43 -0.159830 2 C s 76 0.151580 3 Cl pz
146 0.142968 7 H s 12 0.140138 1 C py
9 -0.135843 1 C pz 37 -0.135975 2 C py
155 -0.122727 8 H s 103 0.122008 4 C py
Vector 18 Occ=1.000000D+00 E=-4.364666D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214700 3 Cl py 166 -0.147536 9 H s
66 -0.137695 3 Cl py 8 0.135103 1 C py
102 -0.134907 4 C px 9 0.132904 1 C pz
38 -0.117590 2 C pz 76 0.114604 3 Cl pz
42 -0.111165 2 C pz 78 0.111042 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654888D-01
MO Center= 3.9D-01, 6.8D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.313741 3 Cl pz 74 0.310067 3 Cl px
75 -0.280922 3 Cl py 77 0.209938 3 Cl px
79 0.205443 3 Cl pz 78 -0.204280 3 Cl py
67 -0.193608 3 Cl pz 65 -0.190754 3 Cl px
66 0.172700 3 Cl py 43 -0.148804 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583364D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421163 3 Cl px 76 -0.294814 3 Cl pz
77 0.290664 3 Cl px 65 -0.258858 3 Cl px
79 -0.207703 3 Cl pz 71 0.197384 3 Cl px
67 0.180545 3 Cl pz 73 -0.137503 3 Cl pz
75 0.137624 3 Cl py 176 -0.132847 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863132D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.331044 4 C pz 104 0.301473 4 C pz
75 0.275110 3 Cl py 43 0.247034 2 C s
107 0.207097 4 C py 80 -0.198667 3 Cl s
100 0.197044 4 C pz 78 0.194751 3 Cl py
103 0.188013 4 C py 66 -0.163121 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.174344D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.007399 1 C s 109 3.010515 4 C s
43 -1.837227 2 C s 178 -1.608131 10 H s
168 -1.543545 9 H s 128 -1.176565 5 H s
138 -1.111745 6 H s 44 0.988431 2 C px
148 -0.861618 7 H s 46 -0.835858 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.334142D-02
MO Center= -4.7D-01, -1.1D+00, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.190054 2 C s 14 -4.333877 1 C s
178 -3.236617 10 H s 128 2.172904 5 H s
158 1.485474 8 H s 109 -1.358738 4 C s
138 -1.112169 6 H s 110 0.836597 4 C px
80 -0.756335 3 Cl s 45 0.732863 2 C py
Vector 24 Occ=0.000000D+00 E= 1.561309D-02
MO Center= 1.6D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.199626 1 C s 109 -2.992719 4 C s
138 2.962046 6 H s 148 -1.913842 7 H s
128 1.505137 5 H s 110 -1.008742 4 C px
178 -0.927558 10 H s 168 -0.829034 9 H s
43 -0.754658 2 C s 158 -0.750166 8 H s
Vector 25 Occ=0.000000D+00 E= 3.114867D-02
MO Center= -2.1D+00, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.628892 9 H s 148 -2.407733 7 H s
158 -2.281147 8 H s 43 1.868902 2 C s
14 -1.306525 1 C s 16 1.220850 1 C py
17 1.178696 1 C pz 80 -0.716023 3 Cl s
15 -0.489427 1 C px 44 -0.445443 2 C px
Vector 26 Occ=0.000000D+00 E= 3.896072D-02
MO Center= -5.3D-02, -8.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.547416 2 C s 14 -4.651126 1 C s
138 4.649592 6 H s 128 -3.915470 5 H s
178 -3.818405 10 H s 109 -3.363206 4 C s
110 -2.149509 4 C px 148 2.114125 7 H s
112 1.609966 4 C pz 80 -1.599515 3 Cl s
Vector 27 Occ=0.000000D+00 E= 4.800210D-02
MO Center= -3.9D-01, 8.8D-02, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.676001 2 C s 80 -3.956479 3 Cl s
128 3.943747 5 H s 138 -3.559038 6 H s
158 -3.339911 8 H s 46 3.031761 2 C pz
109 -2.682375 4 C s 148 2.684573 7 H s
110 2.629768 4 C px 14 1.895681 1 C s
Vector 28 Occ=0.000000D+00 E= 4.908842D-02
MO Center= -3.1D-01, 3.0D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -7.073081 4 C s 43 7.033586 2 C s
148 3.438096 7 H s 158 -3.415800 8 H s
14 -2.935432 1 C s 80 2.839092 3 Cl s
45 -2.355292 2 C py 128 2.340128 5 H s
110 1.886831 4 C px 44 -1.371070 2 C px
Vector 29 Occ=0.000000D+00 E= 7.376095D-02
MO Center= 3.1D-01, -3.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.830520 2 C s 109 -10.185176 4 C s
14 -8.252641 1 C s 168 -3.920794 9 H s
178 3.887541 10 H s 46 3.436900 2 C pz
15 -3.175287 1 C px 45 -3.052056 2 C py
111 -2.745331 4 C py 44 -2.391829 2 C px
Vector 30 Occ=0.000000D+00 E= 8.738825D-02
MO Center= -5.7D-01, -3.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.090427 4 C s 45 4.619448 2 C py
43 -3.487149 2 C s 80 -2.726489 3 Cl s
111 2.624929 4 C py 158 -2.633665 8 H s
16 -2.304829 1 C py 128 1.421948 5 H s
15 -1.255648 1 C px 44 -1.226745 2 C px
Vector 31 Occ=0.000000D+00 E= 8.982324D-02
MO Center= -5.8D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.736906 2 C s 14 -11.785105 1 C s
109 -6.784175 4 C s 44 -4.969451 2 C px
15 -4.573718 1 C px 178 2.409025 10 H s
110 2.025740 4 C px 80 -1.979553 3 Cl s
148 -1.988874 7 H s 45 -1.923345 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055101D-01
MO Center= -2.2D-01, 1.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.959388 2 C s 109 -11.436597 4 C s
14 -5.599922 1 C s 45 -4.845590 2 C py
111 -3.759944 4 C py 168 3.157589 9 H s
17 2.649842 1 C pz 15 -2.517230 1 C px
138 -2.495400 6 H s 158 -2.458381 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105354D-01
MO Center= 2.3D-01, -3.4D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.881998 2 C s 14 -4.096170 1 C s
128 -3.495412 5 H s 111 -2.610328 4 C py
158 2.555718 8 H s 44 -2.395620 2 C px
80 -2.121533 3 Cl s 45 1.443116 2 C py
46 1.304659 2 C pz 110 1.300097 4 C px
Vector 34 Occ=0.000000D+00 E= 1.254868D-01
MO Center= -3.8D-01, -1.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.399943 4 C s 14 -12.683199 1 C s
43 -11.631626 2 C s 44 -8.685922 2 C px
46 -7.476051 2 C pz 45 6.993549 2 C py
111 5.230062 4 C py 80 5.178515 3 Cl s
15 -4.868663 1 C px 158 -4.852194 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289481D-01
MO Center= 7.0D-01, -4.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.211033 1 C s 44 9.359118 2 C px
109 -7.193714 4 C s 111 -4.024877 4 C py
112 3.419073 4 C pz 128 -3.343243 5 H s
15 3.300581 1 C px 178 -2.574684 10 H s
81 -1.968500 3 Cl px 46 -1.701513 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.296191D-01
MO Center= -3.6D-01, -1.4D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.565254 1 C s 43 -11.972493 2 C s
44 4.998044 2 C px 80 4.417975 3 Cl s
15 3.558233 1 C px 46 -3.272559 2 C pz
111 -2.929489 4 C py 128 -2.829544 5 H s
45 -2.141791 2 C py 82 -1.710094 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323220D-01
MO Center= 1.0D-01, -1.7D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.908463 2 C s 80 -10.475090 3 Cl s
14 -6.534086 1 C s 46 5.696812 2 C pz
109 -4.693815 4 C s 45 4.248020 2 C py
15 -3.509565 1 C px 83 3.253395 3 Cl pz
17 -2.620352 1 C pz 111 -2.047572 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368299D-01
MO Center= -4.0D-01, -7.3D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.667364 2 C px 109 -3.927724 4 C s
168 3.831368 9 H s 111 -3.481945 4 C py
128 -3.475433 5 H s 15 3.235170 1 C px
43 -2.678290 2 C s 105 2.090123 4 C s
110 -1.683978 4 C px 82 -1.644101 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.488162D-01
MO Center= -3.4D-01, -6.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.355569 2 C s 14 -9.899080 1 C s
110 5.394527 4 C px 138 -5.062972 6 H s
178 -4.297706 10 H s 148 4.097501 7 H s
109 -3.419326 4 C s 158 3.088189 8 H s
128 2.656454 5 H s 16 -2.368411 1 C py
Vector 40 Occ=0.000000D+00 E= 1.517006D-01
MO Center= -2.0D-01, -5.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.288032 1 C s 109 -6.537718 4 C s
46 5.047992 2 C pz 138 -4.934829 6 H s
148 4.863557 7 H s 178 4.733097 10 H s
110 4.656477 4 C px 16 -4.435776 1 C py
111 -4.109296 4 C py 15 3.327136 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619698D-01
MO Center= 5.8D-01, -9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.392418 4 C s 14 -13.988687 1 C s
44 -7.814077 2 C px 46 5.176749 2 C pz
178 5.033069 10 H s 138 -4.667657 6 H s
15 -3.808081 1 C px 112 -3.210143 4 C pz
111 3.124038 4 C py 105 -3.077467 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692434D-01
MO Center= -5.6D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.158489 2 C s 14 -24.776618 1 C s
138 8.023900 6 H s 128 -7.657989 5 H s
109 -6.792708 4 C s 110 -6.710884 4 C px
15 -5.163716 1 C px 112 4.967527 4 C pz
178 -4.733447 10 H s 46 -2.736855 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.835852D-01
MO Center= -1.1D+00, -8.0D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.988937 2 C s 109 -27.001411 4 C s
14 -9.151546 1 C s 110 7.286500 4 C px
45 -6.778842 2 C py 148 6.535885 7 H s
46 6.458855 2 C pz 16 -4.959732 1 C py
111 -4.749709 4 C py 128 4.581750 5 H s
Vector 44 Occ=0.000000D+00 E= 1.844311D-01
MO Center= -7.7D-01, -7.1D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.905104 2 C s 14 -15.660927 1 C s
109 -14.964103 4 C s 80 -10.457588 3 Cl s
44 -6.617419 2 C px 158 -6.054649 8 H s
168 5.889994 9 H s 110 5.001686 4 C px
17 4.900022 1 C pz 46 4.565358 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.160976D-01
MO Center= -8.5D-01, -3.6D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.405187 4 C s 43 -8.101778 2 C s
45 5.762665 2 C py 178 -4.151211 10 H s
14 3.769907 1 C s 46 -3.713904 2 C pz
111 3.071189 4 C py 147 -2.582112 7 H s
158 -2.221078 8 H s 177 -2.092762 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305680D-01
MO Center= -7.7D-01, -8.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.088245 2 C s 14 -15.098930 1 C s
44 -7.817448 2 C px 15 -3.860410 1 C px
80 -3.751912 3 Cl s 110 3.180454 4 C px
127 3.143744 5 H s 128 2.535141 5 H s
45 2.509867 2 C py 109 -2.461077 4 C s
Vector 47 Occ=0.000000D+00 E= 2.383181D-01
MO Center= -6.5D-01, -1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.073462 4 C s 43 -18.429232 2 C s
80 -11.525464 3 Cl s 45 9.027123 2 C py
14 7.396542 1 C s 110 -5.479477 4 C px
111 4.469406 4 C py 16 3.030157 1 C py
64 2.921391 3 Cl s 147 -2.927364 7 H s
Vector 48 Occ=0.000000D+00 E= 2.498573D-01
MO Center= 1.8D-01, -3.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.136804 2 C s 80 -19.461108 3 Cl s
14 -9.369203 1 C s 46 7.994778 2 C pz
82 4.325907 3 Cl py 137 -3.693939 6 H s
138 -3.518225 6 H s 110 3.488858 4 C px
83 3.396492 3 Cl pz 10 -3.007281 1 C s
Vector 49 Occ=0.000000D+00 E= 2.840542D-01
MO Center= 2.4D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.569921 2 C s 109 -9.496918 4 C s
14 -8.281229 1 C s 44 5.079780 2 C px
110 -4.893475 4 C px 177 -4.078373 10 H s
112 4.017805 4 C pz 128 -3.688573 5 H s
138 3.675433 6 H s 111 -3.567157 4 C py
Vector 50 Occ=0.000000D+00 E= 2.985824D-01
MO Center= -8.4D-01, -2.7D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.420596 1 C s 43 -19.220983 2 C s
10 9.528933 1 C s 109 8.813389 4 C s
39 -8.138102 2 C s 178 4.274405 10 H s
147 -4.061295 7 H s 148 -3.906435 7 H s
157 -3.627017 8 H s 105 3.022980 4 C s
Vector 51 Occ=0.000000D+00 E= 3.045427D-01
MO Center= 1.0D-02, -7.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.257400 1 C s 43 -8.798143 2 C s
110 6.634551 4 C px 109 -6.465611 4 C s
46 5.164388 2 C pz 138 -4.867283 6 H s
15 4.808863 1 C px 39 -3.979528 2 C s
178 3.861643 10 H s 45 -3.838222 2 C py
Vector 52 Occ=0.000000D+00 E= 3.373053D-01
MO Center= -6.9D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.272081 2 C s 109 -24.785317 4 C s
80 -18.484677 3 Cl s 46 7.981304 2 C pz
157 -5.753021 8 H s 177 -5.430360 10 H s
111 -5.170241 4 C py 14 5.111763 1 C s
110 4.734847 4 C px 167 -3.969670 9 H s
Vector 53 Occ=0.000000D+00 E= 4.155024D-01
MO Center= -5.9D-01, -4.5D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.103142 4 C s 10 -5.778333 1 C s
14 -3.475878 1 C s 167 2.497485 9 H s
101 -2.437491 4 C s 44 -2.192961 2 C px
6 2.066295 1 C s 16 1.688660 1 C py
168 1.675223 9 H s 39 -1.623375 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216520D-01
MO Center= 1.7D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.070421 2 C s 109 -6.535541 4 C s
14 -6.110318 1 C s 105 -5.515408 4 C s
10 -4.655636 1 C s 80 -4.671823 3 Cl s
46 2.617355 2 C pz 39 -2.603547 2 C s
45 -2.437194 2 C py 82 2.082348 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.409094D-01
MO Center= -4.9D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.803559 2 C s 109 -6.274149 4 C s
46 5.082344 2 C pz 105 -3.986380 4 C s
10 -3.787569 1 C s 178 3.648368 10 H s
110 3.487649 4 C px 44 -3.353274 2 C px
39 3.306709 2 C s 80 -2.916269 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.473482D-01
MO Center= -3.1D-01, -8.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.360159 1 C s 43 4.640375 2 C s
128 4.234560 5 H s 110 3.878598 4 C px
80 -3.793951 3 Cl s 138 -3.564863 6 H s
147 -2.970535 7 H s 112 -2.751341 4 C pz
14 2.308297 1 C s 137 -2.281133 6 H s
Vector 57 Occ=0.000000D+00 E= 4.543899D-01
MO Center= 3.3D-01, -2.5D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.243163 4 C s 43 -9.230361 2 C s
105 -4.483559 4 C s 39 3.929283 2 C s
64 -3.097205 3 Cl s 45 2.947069 2 C py
14 2.332513 1 C s 111 2.112782 4 C py
148 -2.068786 7 H s 10 2.022614 1 C s
Vector 58 Occ=0.000000D+00 E= 4.779095D-01
MO Center= -1.2D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.242089 4 C s 39 -6.078734 2 C s
10 5.797802 1 C s 43 -3.798157 2 C s
64 2.867138 3 Cl s 14 -2.774830 1 C s
109 -2.512488 4 C s 17 -2.068301 1 C pz
46 2.062036 2 C pz 128 1.954087 5 H s
Vector 59 Occ=0.000000D+00 E= 4.920854D-01
MO Center= 9.6D-02, 1.2D-01, 2.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.877587 4 C s 10 6.118139 1 C s
43 -4.204310 2 C s 80 3.102595 3 Cl s
14 -2.760560 1 C s 39 -2.477993 2 C s
137 -1.806763 6 H s 6 -1.756839 1 C s
16 -1.674685 1 C py 44 -1.666459 2 C px
Vector 60 Occ=0.000000D+00 E= 4.960091D-01
MO Center= 2.0D-01, 8.0D-01, 5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.760794 1 C s 39 -4.660512 2 C s
14 -4.467288 1 C s 44 -2.826877 2 C px
43 1.946999 2 C s 15 -1.875939 1 C px
77 1.737211 3 Cl px 6 -1.400262 1 C s
138 1.342967 6 H s 35 1.325429 2 C s
Vector 61 Occ=0.000000D+00 E= 5.069053D-01
MO Center= -2.3D-01, 1.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.598061 2 C s 14 -10.039134 1 C s
39 -8.056252 2 C s 10 7.816532 1 C s
109 -7.383578 4 C s 46 7.166304 2 C pz
80 -5.025866 3 Cl s 44 -4.126859 2 C px
178 4.035625 10 H s 45 -2.604410 2 C py
Vector 62 Occ=0.000000D+00 E= 5.196627D-01
MO Center= 3.1D-02, -2.8D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.243763 2 C s 14 -12.924400 1 C s
80 -6.489726 3 Cl s 105 -4.519292 4 C s
44 -3.202023 2 C px 15 -2.650421 1 C px
10 2.047522 1 C s 177 -2.028634 10 H s
40 1.919615 2 C px 64 1.796245 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.280278D-01
MO Center= 2.5D-01, -5.0D-01, 4.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.699907 2 C s 39 9.578141 2 C s
109 6.343199 4 C s 14 -3.573907 1 C s
105 -3.410231 4 C s 45 2.844411 2 C py
46 -2.839255 2 C pz 111 2.723468 4 C py
35 -2.530003 2 C s 44 -2.338840 2 C px
Vector 64 Occ=0.000000D+00 E= 5.462664D-01
MO Center= 2.4D-02, -8.8D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.007529 4 C s 109 -3.925868 4 C s
43 3.143591 2 C s 138 2.792863 6 H s
46 -1.924513 2 C pz 101 -1.874050 4 C s
168 1.835833 9 H s 110 -1.803434 4 C px
14 -1.714632 1 C s 112 1.695235 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542950D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.545576 2 C s 10 -7.370724 1 C s
14 3.740106 1 C s 177 -3.284507 10 H s
35 -3.142511 2 C s 6 2.103284 1 C s
158 -2.047757 8 H s 80 -1.990887 3 Cl s
53 -1.896414 2 C dxx 56 -1.886341 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.679126D-01
MO Center= -3.0D-01, -6.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.457518 4 C s 80 6.249412 3 Cl s
14 -5.590985 1 C s 10 -5.311137 1 C s
127 3.007626 5 H s 64 -2.956456 3 Cl s
167 2.394480 9 H s 46 -2.273427 2 C pz
137 2.123492 6 H s 15 -1.917019 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762344D-01
MO Center= -7.3D-01, -8.3D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.747461 2 C s 39 -7.062168 2 C s
14 -5.946579 1 C s 80 -3.677838 3 Cl s
105 3.563717 4 C s 109 -3.185595 4 C s
167 2.688251 9 H s 10 -2.501104 1 C s
110 2.416781 4 C px 46 2.015138 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.843881D-01
MO Center= -1.8D-01, -7.7D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.768870 1 C s 43 3.691529 2 C s
105 -3.610672 4 C s 137 2.276901 6 H s
128 -2.247421 5 H s 147 -2.149575 7 H s
14 -2.068539 1 C s 6 -1.993855 1 C s
168 1.976047 9 H s 112 1.820633 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.955253D-01
MO Center= -8.2D-01, -1.6D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.403720 2 C s 14 -6.420406 1 C s
105 -3.963163 4 C s 10 -3.187321 1 C s
147 3.155520 7 H s 12 -2.605817 1 C py
148 -2.564849 7 H s 44 -2.324851 2 C px
15 -2.199880 1 C px 40 1.996153 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115348D-01
MO Center= -6.4D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.086179 2 C s 80 -6.200063 3 Cl s
14 5.817761 1 C s 44 3.814164 2 C px
157 -2.546391 8 H s 11 -2.501893 1 C px
158 2.489090 8 H s 13 2.474607 1 C pz
15 2.480335 1 C px 109 2.417287 4 C s
Vector 71 Occ=0.000000D+00 E= 6.170723D-01
MO Center= -8.2D-01, -3.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.564521 2 C s 105 -4.731896 4 C s
43 3.341511 2 C s 109 -3.271790 4 C s
11 -2.407529 1 C px 157 -2.382208 8 H s
12 -1.742933 1 C py 127 1.601586 5 H s
110 1.547762 4 C px 41 -1.537174 2 C py
Vector 72 Occ=0.000000D+00 E= 6.189335D-01
MO Center= -3.0D-01, -3.8D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.546901 2 C s 109 -9.224784 4 C s
64 -3.700131 3 Cl s 10 -3.522530 1 C s
39 3.513760 2 C s 14 -2.712003 1 C s
110 2.631235 4 C px 167 -2.504671 9 H s
46 2.257914 2 C pz 45 -1.919055 2 C py
Vector 73 Occ=0.000000D+00 E= 6.360113D-01
MO Center= 6.9D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.307985 2 C s 14 -15.884442 1 C s
39 12.235758 2 C s 109 -10.301344 4 C s
10 -6.671824 1 C s 177 -6.032813 10 H s
64 -5.425228 3 Cl s 105 -4.035814 4 C s
15 -2.831820 1 C px 178 -2.682521 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620627D-01
MO Center= 2.5D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.622308 2 C s 109 -10.168973 4 C s
10 6.473803 1 C s 110 5.176151 4 C px
46 4.825324 2 C pz 137 -4.031969 6 H s
64 -3.733990 3 Cl s 39 -3.607518 2 C s
80 -3.600681 3 Cl s 44 -3.516556 2 C px
Vector 75 Occ=0.000000D+00 E= 6.704085D-01
MO Center= -4.6D-01, -4.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.958552 4 C s 14 -8.491018 1 C s
43 -7.801694 2 C s 10 -7.491414 1 C s
64 7.028754 3 Cl s 157 3.957353 8 H s
167 3.251940 9 H s 45 3.157401 2 C py
177 2.773615 10 H s 63 -2.488073 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.966351D-01
MO Center= 2.9D-02, -5.0D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.403506 4 C s 39 9.559332 2 C s
80 -9.477629 3 Cl s 109 8.640675 4 C s
10 4.969274 1 C s 45 4.725131 2 C py
107 -4.610481 4 C py 41 -4.424242 2 C py
43 4.142233 2 C s 40 2.947294 2 C px
Vector 77 Occ=0.000000D+00 E= 7.330833D-01
MO Center= -2.3D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.969197 2 C s 109 -12.752060 4 C s
39 -11.030906 2 C s 80 -10.001182 3 Cl s
105 5.414615 4 C s 46 4.473632 2 C pz
64 4.294256 3 Cl s 35 3.880738 2 C s
14 3.659277 1 C s 111 -3.189488 4 C py
Vector 78 Occ=0.000000D+00 E= 7.417698D-01
MO Center= -5.4D-01, -5.7D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.919363 2 C s 39 -14.785641 2 C s
14 -11.389721 1 C s 10 11.089645 1 C s
109 -6.904126 4 C s 40 4.649019 2 C px
35 3.852451 2 C s 11 3.399275 1 C px
44 -2.721186 2 C px 15 -2.546031 1 C px
Vector 79 Occ=0.000000D+00 E= 7.946112D-01
MO Center= -1.5D-01, -4.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.915610 2 C s 39 10.840032 2 C s
14 8.708001 1 C s 10 -5.228608 1 C s
105 -3.817797 4 C s 35 -3.037808 2 C s
80 2.701180 3 Cl s 109 2.102341 4 C s
11 -2.040549 1 C px 15 1.895259 1 C px
Vector 80 Occ=0.000000D+00 E= 8.110795D-01
MO Center= -3.5D-01, -6.5D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.546053 1 C s 39 3.364292 2 C s
106 -2.352922 4 C px 109 2.303068 4 C s
105 -2.251178 4 C s 12 2.042411 1 C py
43 -2.021709 2 C s 136 1.865837 6 H s
147 -1.662131 7 H s 40 1.552015 2 C px
Vector 81 Occ=0.000000D+00 E= 8.507748D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.471799 1 C s 14 -4.598476 1 C s
39 -4.238517 2 C s 105 -2.950305 4 C s
43 2.250018 2 C s 64 2.053919 3 Cl s
109 1.786454 4 C s 6 -1.745360 1 C s
11 1.487061 1 C px 110 -1.434301 4 C px
Vector 82 Occ=0.000000D+00 E= 8.712298D-01
MO Center= 1.6D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.883453 2 C s 64 7.606209 3 Cl s
39 -5.801827 2 C s 80 -4.890654 3 Cl s
63 -2.842168 3 Cl s 105 -2.553460 4 C s
10 1.936558 1 C s 90 -1.785278 3 Cl dxx
93 -1.510853 3 Cl dyy 35 1.478170 2 C s
Vector 83 Occ=0.000000D+00 E= 9.117876D-01
MO Center= -4.3D-01, -6.7D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.737634 2 C s 80 -1.960202 3 Cl s
109 -1.748000 4 C s 40 -1.482776 2 C px
106 1.469501 4 C px 136 -1.439576 6 H s
44 1.344840 2 C px 41 1.239614 2 C py
42 -1.147128 2 C pz 128 -1.006190 5 H s
Vector 84 Occ=0.000000D+00 E= 9.602533D-01
MO Center= -1.4D-01, -1.2D+00, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.638423 4 C px 39 2.227554 2 C s
40 -1.588677 2 C px 43 -1.571397 2 C s
42 1.470453 2 C pz 136 -1.265849 6 H s
14 1.228376 1 C s 108 -1.178523 4 C pz
110 -1.053486 4 C px 126 1.054627 5 H s
Vector 85 Occ=0.000000D+00 E= 9.725676D-01
MO Center= 1.5D-01, -1.0D+00, -6.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.837698 2 C s 109 -6.260485 4 C s
10 -4.987636 1 C s 105 3.973354 4 C s
64 3.558959 3 Cl s 39 -3.170368 2 C s
42 -2.568612 2 C pz 80 -2.344541 3 Cl s
40 -1.773979 2 C px 6 1.578984 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011200D+00
MO Center= -5.0D-01, -4.3D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.528417 2 C s 42 4.336186 2 C pz
40 -3.174391 2 C px 41 -3.107839 2 C py
105 -3.114142 4 C s 176 2.522678 10 H s
106 2.181065 4 C px 177 2.041693 10 H s
43 -2.008897 2 C s 13 -1.749487 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042170D+00
MO Center= -4.1D-01, -7.4D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.829744 2 C s 43 -3.703048 2 C s
105 -3.040752 4 C s 10 -3.016831 1 C s
14 2.565485 1 C s 46 -2.310020 2 C pz
64 2.174929 3 Cl s 109 1.818332 4 C s
41 -1.795784 2 C py 110 -1.635895 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059716D+00
MO Center= 4.4D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.107207 3 Cl s 39 -4.986902 2 C s
14 -2.574760 1 C s 63 -2.035961 3 Cl s
35 1.950860 2 C s 41 -1.578478 2 C py
58 1.416817 2 C dzz 10 -1.401190 1 C s
177 1.379611 10 H s 78 -1.326171 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.089051D+00
MO Center= -7.2D-01, -4.7D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.929333 2 C s 105 -5.297444 4 C s
39 4.775342 2 C s 109 -2.200302 4 C s
12 -2.117507 1 C py 64 -1.826674 3 Cl s
80 -1.734682 3 Cl s 101 1.697607 4 C s
107 -1.578599 4 C py 146 1.386888 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109234D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.815763 1 C s 43 -2.641983 2 C s
105 2.299569 4 C s 41 2.185146 2 C py
64 2.168250 3 Cl s 109 -2.007660 4 C s
39 -1.956336 2 C s 40 -1.730022 2 C px
12 -1.652357 1 C py 146 1.329573 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158613D+00
MO Center= -9.2D-01, -4.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.063780 2 C pz 13 3.987478 1 C pz
10 3.619706 1 C s 39 -2.538967 2 C s
43 -2.004457 2 C s 64 1.775241 3 Cl s
166 1.733698 9 H s 6 -1.665279 1 C s
41 -1.633170 2 C py 35 1.570647 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186551D+00
MO Center= -9.4D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.564664 2 C s 39 7.093091 2 C s
14 -4.778386 1 C s 10 -4.274662 1 C s
64 -3.767370 3 Cl s 105 -3.206829 4 C s
44 -2.437446 2 C px 109 -2.384809 4 C s
41 -2.142337 2 C py 27 2.068365 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197033D+00
MO Center= -5.4D-01, -8.0D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.017624 2 C s 109 -4.371206 4 C s
41 3.943889 2 C py 10 -3.403099 1 C s
64 -3.116209 3 Cl s 46 2.868132 2 C pz
105 -2.713755 4 C s 101 2.611939 4 C s
119 2.393077 4 C dxx 45 -2.339063 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214506D+00
MO Center= -2.8D-01, -7.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.606971 2 C s 39 4.413079 2 C s
14 3.470789 1 C s 42 2.447599 2 C pz
109 2.328504 4 C s 41 -2.110497 2 C py
10 -1.944854 1 C s 35 -1.773675 2 C s
64 -1.760447 3 Cl s 12 1.481982 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237179D+00
MO Center= -4.6D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.680063 4 C s 43 -4.094894 2 C s
101 -3.838951 4 C s 10 -2.749430 1 C s
119 -2.761578 4 C dxx 46 -2.665032 2 C pz
124 -2.636181 4 C dzz 109 1.763437 4 C s
122 -1.681054 4 C dyy 6 1.655006 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268602D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.785790 2 C s 105 -10.471328 4 C s
39 9.452811 2 C s 14 -4.873492 1 C s
107 -4.090104 4 C py 10 -3.660270 1 C s
80 -2.729188 3 Cl s 101 2.741962 4 C s
124 2.355495 4 C dzz 106 2.313024 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282750D+00
MO Center= -6.9D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.701677 1 C s 105 -4.038223 4 C s
11 3.544014 1 C px 6 -3.288195 1 C s
29 -3.013986 1 C dzz 109 2.559213 4 C s
40 2.530224 2 C px 27 -2.351364 1 C dyy
157 -1.879213 8 H s 35 -1.569084 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316595D+00
MO Center= -9.3D-03, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.253152 2 C px 43 -4.202435 2 C s
10 3.493547 1 C s 109 3.034964 4 C s
11 2.393576 1 C px 105 -1.969019 4 C s
107 -1.975386 4 C py 24 1.889469 1 C dxx
127 -1.757613 5 H s 110 -1.662998 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338393D+00
MO Center= -9.0D-01, -5.2D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.958595 4 C s 41 3.605377 2 C py
10 -3.424571 1 C s 109 -2.875776 4 C s
107 2.752757 4 C py 64 -2.646014 3 Cl s
80 2.332511 3 Cl s 14 2.258110 1 C s
44 2.089950 2 C px 40 -2.075149 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341077D+00
MO Center= -5.6D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.018439 2 C s 39 7.342408 2 C s
109 5.663599 4 C s 14 3.290504 1 C s
105 -3.275633 4 C s 35 -3.004166 2 C s
58 -2.927753 2 C dzz 10 2.186253 1 C s
53 -1.828765 2 C dxx 11 1.808054 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385330D+00
MO Center= -8.2D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.750639 1 C s 43 -2.721276 2 C s
40 -2.638061 2 C px 39 -2.511530 2 C s
119 2.175536 4 C dxx 136 -2.078134 6 H s
11 1.871906 1 C px 101 1.866455 4 C s
122 1.528024 4 C dyy 109 1.459534 4 C s
Vector 102 Occ=0.000000D+00 E= 1.402270D+00
MO Center= -3.4D-01, -5.1D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.413658 1 C s 6 3.222246 1 C s
39 -3.229582 2 C s 43 2.935820 2 C s
24 2.803264 1 C dxx 40 2.469021 2 C px
27 2.192969 1 C dyy 146 -2.101713 7 H s
29 1.751102 1 C dzz 57 1.705777 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431437D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.412515 2 C s 146 -2.759736 7 H s
39 -2.582611 2 C s 101 2.546328 4 C s
10 -2.490994 1 C s 119 2.374711 4 C dxx
41 2.317068 2 C py 14 -2.254448 1 C s
177 -2.169549 10 H s 80 -2.147415 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.452792D+00
MO Center= -1.7D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.341680 2 C s 39 -5.735465 2 C s
109 -3.412438 4 C s 40 3.220121 2 C px
14 -3.134084 1 C s 6 2.977425 1 C s
29 2.763107 1 C dzz 24 2.672912 1 C dxx
56 2.597926 2 C dyy 35 2.407283 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479426D+00
MO Center= -4.6D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.412718 2 C s 109 -6.883732 4 C s
39 5.936519 2 C s 177 -3.781099 10 H s
14 -3.612287 1 C s 80 -2.860978 3 Cl s
28 -1.929860 1 C dyz 10 -1.718325 1 C s
40 -1.569525 2 C px 26 1.454315 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484759D+00
MO Center= 4.6D-01, -1.3D+00, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.091837 2 C s 43 -5.389529 2 C s
10 -3.630360 1 C s 109 3.426070 4 C s
137 -2.841309 6 H s 106 2.298676 4 C px
35 -2.172035 2 C s 56 -2.033911 2 C dyy
126 1.924513 5 H s 120 -1.887378 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498660D+00
MO Center= -1.1D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.654551 4 C s 109 -5.258769 4 C s
43 3.774233 2 C s 39 -3.290162 2 C s
156 3.253266 8 H s 166 -3.021640 9 H s
28 2.768050 1 C dyz 13 -2.686625 1 C pz
35 2.655520 2 C s 101 -2.586450 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510555D+00
MO Center= -3.8D-01, -7.5D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.657826 1 C s 43 -7.322580 2 C s
109 4.007081 4 C s 6 -3.948928 1 C s
29 -3.871495 1 C dzz 14 -2.852300 1 C s
166 2.813235 9 H s 24 -2.584321 1 C dxx
27 -2.585727 1 C dyy 80 2.481798 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527804D+00
MO Center= -4.3D-01, -9.9D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.198398 1 C s 43 8.706321 2 C s
39 -7.131116 2 C s 6 -4.565563 1 C s
14 -3.639721 1 C s 29 -3.531731 1 C dzz
35 3.476098 2 C s 105 3.337639 4 C s
58 3.005778 2 C dzz 156 2.934351 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577447D+00
MO Center= -3.2D-01, -6.6D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.818916 4 C s 109 -5.261152 4 C s
43 3.251527 2 C s 39 -2.781937 2 C s
14 2.746912 1 C s 26 -2.666376 1 C dxz
57 2.551758 2 C dyz 124 -2.520306 4 C dzz
166 2.372209 9 H s 122 -2.283748 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596427D+00
MO Center= -6.4D-01, -5.4D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.573966 2 C s 10 -10.114589 1 C s
43 -10.123840 2 C s 109 6.387722 4 C s
35 -4.779396 2 C s 58 -4.258274 2 C dzz
56 -4.117100 2 C dyy 53 -3.846195 2 C dxx
105 -2.962272 4 C s 157 2.613754 8 H s
Vector 112 Occ=0.000000D+00 E= 1.620050D+00
MO Center= -6.5D-01, -3.4D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.410402 2 C s 105 -5.962846 4 C s
10 4.756220 1 C s 14 -4.255423 1 C s
176 -3.860146 10 H s 55 -3.555568 2 C dxz
26 -3.071026 1 C dxz 177 -2.830743 10 H s
80 -2.247701 3 Cl s 57 -2.218923 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.632029D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.624504 2 C s 14 9.489069 1 C s
43 -6.242829 2 C s 105 -5.916534 4 C s
35 -5.255950 2 C s 58 -4.385835 2 C dzz
6 3.637271 1 C s 176 3.448984 10 H s
56 -3.322841 2 C dyy 11 -3.224983 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729220D+00
MO Center= -2.8D-01, -7.5D-01, -6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.771586 3 Cl s 136 -5.272283 6 H s
109 4.638745 4 C s 119 4.464758 4 C dxx
10 4.206663 1 C s 43 -3.358373 2 C s
6 -3.289052 1 C s 27 -3.252155 1 C dyy
101 3.182844 4 C s 176 3.077791 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760569D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.944299 2 C s 14 4.563207 1 C s
80 -4.512235 3 Cl s 126 -4.369871 5 H s
6 3.603899 1 C s 54 3.497683 2 C dxy
101 3.196584 4 C s 64 3.171906 3 Cl s
123 -3.150260 4 C dyz 53 -2.892030 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829072D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.667081 3 Cl s 39 -5.957108 2 C s
80 -5.517513 3 Cl s 90 -4.441995 3 Cl dxx
93 -4.444125 3 Cl dyy 95 -4.462226 3 Cl dzz
35 3.142239 2 C s 53 2.803439 2 C dxx
58 2.531923 2 C dzz 136 2.469603 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353011D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.119431 4 C s 74 -1.575947 3 Cl px
14 -1.512570 1 C s 43 -1.448538 2 C s
71 1.416435 3 Cl px 75 1.287071 3 Cl py
72 -1.153425 3 Cl py 77 0.932026 3 Cl px
78 -0.819871 3 Cl py 146 -0.703089 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370490D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.587768 2 C s 39 -2.737387 2 C s
76 1.568792 3 Cl pz 73 -1.411237 3 Cl pz
80 -1.292763 3 Cl s 74 -1.252389 3 Cl px
109 -1.202507 4 C s 14 -1.176706 1 C s
71 1.109067 3 Cl px 10 1.096527 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454383D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.615560 2 C s 39 3.051282 2 C s
14 -2.184998 1 C s 105 -1.903169 4 C s
10 -1.867674 1 C s 109 -1.504057 4 C s
85 1.155615 3 Cl dxy 6 0.849469 1 C s
46 0.787093 2 C pz 80 -0.765070 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474936D+00
MO Center= 4.1D-01, 8.6D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.140745 2 C s 105 -2.003703 4 C s
109 -1.822861 4 C s 10 1.647730 1 C s
14 1.279545 1 C s 80 -0.992581 3 Cl s
107 -0.945951 4 C py 46 0.843857 2 C pz
40 0.816090 2 C px 86 -0.816057 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485112D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.027696 3 Cl s 75 1.492541 3 Cl py
109 -1.359492 4 C s 42 1.277014 2 C pz
76 1.252681 3 Cl pz 39 1.146407 2 C s
45 -1.109464 2 C py 72 -1.113544 3 Cl py
73 -0.919914 3 Cl pz 43 -0.841522 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534520D+00
MO Center= 1.2D-01, 5.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.649598 2 C s 40 -1.494812 2 C px
10 -1.393739 1 C s 86 1.143256 3 Cl dxz
101 1.102126 4 C s 126 -1.067539 5 H s
136 -1.067630 6 H s 156 1.069905 8 H s
43 0.936485 2 C s 92 -0.923814 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581767D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.075970 2 C s 14 2.962457 1 C s
43 -2.944792 2 C s 109 1.694592 4 C s
46 1.208046 2 C pz 41 -1.189832 2 C py
105 -1.032745 4 C s 80 -0.996910 3 Cl s
177 0.919170 10 H s 126 0.873630 5 H s
Vector 124 Occ=0.000000D+00 E= 2.643980D+00
MO Center= -9.9D-01, -2.2D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903290 2 C s 176 2.682355 10 H s
146 -2.643095 7 H s 39 -2.521139 2 C s
109 -2.453174 4 C s 156 2.223332 8 H s
13 -1.837416 1 C pz 42 1.719059 2 C pz
136 -1.433992 6 H s 14 -1.202176 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732279D+00
MO Center= 1.1D-01, 2.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.820137 3 Cl s 43 3.578665 2 C s
39 2.852287 2 C s 14 -2.182199 1 C s
136 2.113583 6 H s 166 -1.716985 9 H s
42 1.326098 2 C pz 94 -1.308067 3 Cl dyz
90 1.184178 3 Cl dxx 88 1.056708 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748124D+00
MO Center= -1.3D-01, -3.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.040973 3 Cl s 109 4.073289 4 C s
43 -2.780722 2 C s 166 -2.699301 9 H s
136 2.421015 6 H s 39 -2.087507 2 C s
41 -1.674990 2 C py 63 -1.538909 3 Cl s
45 1.429099 2 C py 90 -1.384781 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772045D+00
MO Center= 2.1D-01, -1.4D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.741416 5 H s 109 2.173813 4 C s
128 -1.441793 5 H s 14 1.433930 1 C s
43 -1.423142 2 C s 101 -1.344680 4 C s
108 -1.339310 4 C pz 125 -1.226897 5 H s
110 -1.052457 4 C px 44 1.013891 2 C px
Vector 128 Occ=0.000000D+00 E= 2.842649D+00
MO Center= -2.3D-01, -6.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.270891 7 H s 10 2.259518 1 C s
14 -2.067599 1 C s 136 2.056282 6 H s
43 1.372147 2 C s 101 -1.334101 4 C s
39 -1.273430 2 C s 12 1.229368 1 C py
156 -0.988096 8 H s 119 -0.914768 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.868153D+00
MO Center= 2.7D-01, -9.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.630773 2 C s 176 2.409455 10 H s
136 2.235519 6 H s 126 -2.075268 5 H s
106 -1.803794 4 C px 146 -1.737512 7 H s
110 1.487234 4 C px 12 1.460791 1 C py
166 1.431109 9 H s 109 -1.301428 4 C s
Vector 130 Occ=0.000000D+00 E= 2.930216D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.521364 10 H s 42 2.119308 2 C pz
156 -1.751342 8 H s 136 -1.730792 6 H s
41 -1.566662 2 C py 35 -1.495736 2 C s
106 1.444709 4 C px 178 -1.450529 10 H s
46 -1.385168 2 C pz 146 1.365689 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972710D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.582042 1 C s 43 -5.304539 2 C s
166 3.020370 9 H s 156 2.670166 8 H s
136 2.230446 6 H s 10 -2.102168 1 C s
101 -2.028141 4 C s 6 -1.823039 1 C s
109 1.688923 4 C s 126 1.647776 5 H s
Vector 132 Occ=0.000000D+00 E= 3.037179D+00
MO Center= -4.3D-01, -7.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.615217 8 H s 10 2.449286 1 C s
126 2.104532 5 H s 105 -1.511804 4 C s
166 -1.287628 9 H s 106 1.168720 4 C px
123 0.974390 4 C dyz 36 0.873220 2 C px
43 0.867533 2 C s 164 0.863387 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138766D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.492531 7 H s 136 1.889554 6 H s
105 -1.675943 4 C s 43 -1.474945 2 C s
109 1.470946 4 C s 12 -1.283514 1 C py
10 -1.039989 1 C s 176 -0.825278 10 H s
120 0.804096 4 C dxy 126 0.792698 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201405D+00
MO Center= -8.6D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.096922 9 H s 43 1.938757 2 C s
176 1.402879 10 H s 28 1.230403 1 C dyz
42 1.213718 2 C pz 13 -1.151985 1 C pz
156 1.072839 8 H s 40 -0.931967 2 C px
80 -0.894530 3 Cl s 26 0.857389 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238808D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.638735 2 C s 109 -1.915174 4 C s
156 1.740465 8 H s 39 -1.711919 2 C s
14 -1.545507 1 C s 146 -1.292285 7 H s
26 1.122362 1 C dxz 40 0.846715 2 C px
176 -0.844990 10 H s 20 -0.819231 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.273023D+00
MO Center= 2.1D-01, -1.4D+00, -9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.159278 5 H s 105 -1.914556 4 C s
43 1.342667 2 C s 121 1.266001 4 C dxz
123 1.126482 4 C dyz 166 1.044668 9 H s
156 1.037695 8 H s 10 -0.985981 1 C s
115 -0.960100 4 C dxz 146 0.933968 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290730D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.624232 1 C s 39 -1.763775 2 C s
40 1.557628 2 C px 120 -1.491452 4 C dxy
109 1.472845 4 C s 166 -1.309679 9 H s
114 1.007011 4 C dxy 106 -0.901688 4 C px
53 0.842947 2 C dxx 177 -0.842406 10 H s
Vector 138 Occ=0.000000D+00 E= 3.346096D+00
MO Center= 2.5D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.286186 2 C s 109 -1.881633 4 C s
42 -1.650151 2 C pz 39 -1.620003 2 C s
35 1.601839 2 C s 80 -1.504725 3 Cl s
64 1.454854 3 Cl s 41 -1.417226 2 C py
156 1.407682 8 H s 123 1.241204 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399275D+00
MO Center= -1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.047801 4 C s 10 -3.053123 1 C s
41 1.476085 2 C py 6 1.321893 1 C s
137 1.278645 6 H s 120 -1.238313 4 C dxy
29 1.189642 1 C dzz 106 -1.166362 4 C px
39 -1.118242 2 C s 110 -1.098873 4 C px
Vector 140 Occ=0.000000D+00 E= 3.418847D+00
MO Center= -7.1D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.421844 1 C s 39 -3.105776 2 C s
43 -3.116303 2 C s 11 2.521981 1 C px
126 -2.214132 5 H s 40 2.144717 2 C px
109 2.056399 4 C s 6 -1.720703 1 C s
101 1.665626 4 C s 146 1.557298 7 H s
Vector 141 Occ=0.000000D+00 E= 3.452258D+00
MO Center= 1.5D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.662393 2 C s 6 1.595276 1 C s
35 -1.556625 2 C s 156 -1.553558 8 H s
146 -1.437998 7 H s 109 1.349605 4 C s
53 -1.307183 2 C dxx 57 1.261638 2 C dyz
27 1.228023 1 C dyy 39 1.153499 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508303D+00
MO Center= -6.8D-01, -5.8D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.824851 2 C s 109 -2.116568 4 C s
136 -1.973713 6 H s 42 -1.872832 2 C pz
101 1.824328 4 C s 41 1.769022 2 C py
176 -1.495683 10 H s 119 1.307018 4 C dxx
126 -1.223556 5 H s 11 -1.143590 1 C px
Vector 143 Occ=0.000000D+00 E= 3.523492D+00
MO Center= -3.4D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.298606 2 C s 10 -2.623083 1 C s
40 -2.470777 2 C px 11 -1.822156 1 C px
105 -1.815175 4 C s 101 1.731436 4 C s
43 -1.443843 2 C s 14 1.384427 1 C s
126 -1.366770 5 H s 26 -1.244586 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.535657D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.855755 2 C py 43 1.761098 2 C s
10 1.746244 1 C s 39 -1.579960 2 C s
25 -1.524211 1 C dxy 12 -1.428792 1 C py
28 1.292248 1 C dyz 11 1.208532 1 C px
42 1.181215 2 C pz 13 -1.114366 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.556240D+00
MO Center= -6.2D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.674528 4 C s 109 -1.964612 4 C s
156 -1.883989 8 H s 57 -1.819556 2 C dyz
176 -1.823903 10 H s 40 -1.774471 2 C px
10 -1.735016 1 C s 107 1.497377 4 C py
9 1.473960 1 C pz 39 -1.453307 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586383D+00
MO Center= -4.0D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.966573 2 C s 109 2.775827 4 C s
105 -2.374057 4 C s 43 -2.333759 2 C s
42 1.864630 2 C pz 41 -1.698563 2 C py
176 1.560194 10 H s 106 1.526508 4 C px
58 -1.269072 2 C dzz 45 1.256841 2 C py
Vector 147 Occ=0.000000D+00 E= 3.630840D+00
MO Center= -4.9D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.133198 4 C s 39 3.050975 2 C s
54 -2.478772 2 C dxy 43 2.259054 2 C s
55 2.204919 2 C dxz 107 -2.168615 4 C py
25 -1.423899 1 C dxy 103 -1.332247 4 C py
80 -1.282214 3 Cl s 14 -1.248562 1 C s
Vector 148 Occ=0.000000D+00 E= 3.660064D+00
MO Center= -4.1D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.616513 2 C s 176 -3.462078 10 H s
6 3.131373 1 C s 156 -2.837657 8 H s
14 -2.465821 1 C s 166 -2.372949 9 H s
35 2.144008 2 C s 29 2.095378 1 C dzz
40 1.957989 2 C px 56 1.833362 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689478D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.022516 8 H s 9 2.912570 1 C pz
166 2.667357 9 H s 13 2.305988 1 C pz
28 -2.288936 1 C dyz 43 2.158739 2 C s
57 2.049419 2 C dyz 176 2.009835 10 H s
146 1.767529 7 H s 27 -1.653817 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.708779D+00
MO Center= -6.2D-01, -4.7D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.967520 2 C s 126 -2.861039 5 H s
146 2.672844 7 H s 8 -2.343187 1 C py
109 -2.243042 4 C s 166 -2.199295 9 H s
101 1.906562 4 C s 25 1.656244 1 C dxy
136 -1.657028 6 H s 12 -1.492655 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726307D+00
MO Center= -4.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.961991 2 C s 14 -3.079383 1 C s
109 -2.826146 4 C s 136 -2.552795 6 H s
101 2.449996 4 C s 176 -2.232918 10 H s
119 2.197737 4 C dxx 146 -2.025862 7 H s
58 1.962058 2 C dzz 12 1.729462 1 C py
Vector 152 Occ=0.000000D+00 E= 3.800263D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712969 7 H s 120 -1.565115 4 C dxy
54 -1.522173 2 C dxy 136 -1.511053 6 H s
102 1.406052 4 C px 126 1.180235 5 H s
123 1.130929 4 C dyz 119 1.068094 4 C dxx
8 -1.026161 1 C py 27 -0.820203 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.839830D+00
MO Center= -6.6D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.332761 6 H s 102 2.210462 4 C px
120 -1.931197 4 C dxy 146 1.686161 7 H s
39 -1.660568 2 C s 123 1.611729 4 C dyz
126 1.538609 5 H s 119 1.389190 4 C dxx
109 -1.250171 4 C s 104 -1.091399 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.934642D+00
MO Center= -3.8D-01, -1.2D+00, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952942 2 C s 109 -0.831428 4 C s
25 -0.783818 1 C dxy 176 -0.780150 10 H s
129 0.578237 5 H px 136 0.545266 6 H s
102 -0.536853 4 C px 8 0.533437 1 C py
132 -0.513344 5 H px 106 0.504342 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964334D+00
MO Center= 4.1D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.762295 1 C s 43 -2.647504 2 C s
15 0.870833 1 C px 105 0.852069 4 C s
44 0.816133 2 C px 136 -0.653842 6 H s
11 -0.649403 1 C px 140 0.623445 6 H py
57 0.580225 2 C dyz 143 -0.582631 6 H py
Vector 156 Occ=0.000000D+00 E= 3.975088D+00
MO Center= 8.1D-01, -1.8D+00, -3.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.123046 2 C s 39 1.688373 2 C s
10 -0.993105 1 C s 80 -0.973763 3 Cl s
141 0.890053 6 H pz 109 -0.843550 4 C s
64 -0.823116 3 Cl s 144 -0.790990 6 H pz
108 0.735624 4 C pz 14 -0.666216 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983449D+00
MO Center= -6.2D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.776218 1 C s 109 -1.582350 4 C s
43 1.529799 2 C s 46 1.354871 2 C pz
11 -1.321713 1 C px 136 -1.303323 6 H s
80 -1.230320 3 Cl s 39 -1.208462 2 C s
110 1.116235 4 C px 176 1.091470 10 H s
Vector 158 Occ=0.000000D+00 E= 4.038570D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.229541 2 C s 136 1.232035 6 H s
42 1.191840 2 C pz 176 1.059787 10 H s
119 -0.897826 4 C dxx 105 -0.890416 4 C s
64 -0.875719 3 Cl s 35 -0.851881 2 C s
177 0.847412 10 H s 40 -0.755088 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058408D+00
MO Center= -1.1D+00, -5.2D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.350843 1 C s 43 -1.927478 2 C s
11 -1.259875 1 C px 44 0.990488 2 C px
39 -0.919499 2 C s 126 -0.897666 5 H s
105 0.888802 4 C s 147 -0.890002 7 H s
6 0.872862 1 C s 64 0.827935 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.096866D+00
MO Center= -2.7D-01, -2.0D-01, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.034468 2 C s 43 -1.660319 2 C s
105 -1.582469 4 C s 41 -1.471754 2 C py
14 1.108547 1 C s 40 -1.048866 2 C px
64 0.897095 3 Cl s 136 0.700711 6 H s
166 -0.703563 9 H s 35 -0.686186 2 C s
Vector 161 Occ=0.000000D+00 E= 4.104322D+00
MO Center= -3.6D-01, -8.8D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.095405 2 C s 105 -1.517446 4 C s
107 -1.192448 4 C py 101 1.026642 4 C s
13 0.890940 1 C pz 119 0.757978 4 C dxx
14 0.688449 1 C s 157 -0.676287 8 H s
35 -0.671378 2 C s 151 0.612230 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136132D+00
MO Center= -2.9D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.060527 4 C s 41 1.331407 2 C py
42 -1.117642 2 C pz 39 -0.932635 2 C s
107 0.920926 4 C py 182 0.923013 10 H px
10 -0.915929 1 C s 179 -0.895514 10 H px
43 -0.840333 2 C s 40 -0.835846 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148895D+00
MO Center= -1.4D+00, -2.5D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.951245 1 C py 41 -0.955781 2 C py
13 0.904133 1 C pz 10 0.891801 1 C s
28 0.801242 1 C dyz 160 0.773569 8 H py
163 -0.775287 8 H py 40 0.767740 2 C px
151 0.658690 7 H pz 154 -0.654055 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.178459D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.177197 2 C s 105 -1.830135 4 C s
10 -1.368341 1 C s 107 -1.367860 4 C py
12 1.074569 1 C py 106 1.009684 4 C px
136 -0.893983 6 H s 41 -0.861747 2 C py
119 0.844460 4 C dxx 35 -0.697593 2 C s
Vector 165 Occ=0.000000D+00 E= 4.257807D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.805708 2 C s 105 -3.003757 4 C s
136 1.911956 6 H s 126 1.862284 5 H s
121 1.738002 4 C dxz 43 1.551029 2 C s
103 1.473952 4 C py 10 -1.274566 1 C s
11 -1.194365 1 C px 37 1.105229 2 C py
Vector 166 Occ=0.000000D+00 E= 4.289385D+00
MO Center= -1.5D+00, -4.3D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.552099 2 C s 10 1.987516 1 C s
64 -1.782879 3 Cl s 109 -1.787374 4 C s
14 1.721838 1 C s 136 1.336325 6 H s
40 -1.257269 2 C px 39 1.148606 2 C s
119 -1.123277 4 C dxx 7 -1.099366 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533471D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.433975 2 C s 80 -3.029520 3 Cl s
14 2.142652 1 C s 109 -1.614488 4 C s
177 -1.299563 10 H s 64 1.209162 3 Cl s
6 0.977459 1 C s 46 0.975177 2 C pz
157 -0.899461 8 H s 137 -0.841526 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604710D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.298491 3 Cl s 63 6.880254 3 Cl s
90 -4.372130 3 Cl dxx 93 -4.330230 3 Cl dyy
95 -4.306978 3 Cl dzz 62 -3.725171 3 Cl s
109 3.453374 4 C s 84 -3.237802 3 Cl dxx
87 -3.239701 3 Cl dyy 89 -3.249196 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804041D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553422 2 C px 43 -1.382059 2 C s
7 1.333390 1 C px 103 -1.210138 4 C py
40 1.141781 2 C px 64 -1.065294 3 Cl s
37 -0.948689 2 C py 80 0.953253 3 Cl s
6 0.897817 1 C s 24 0.896958 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918715D+00
MO Center= 4.8D-01, -1.7D+00, -3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.256714 2 C s 110 1.018335 4 C px
127 1.020079 5 H s 137 -0.981089 6 H s
102 -0.971265 4 C px 114 0.898057 4 C dxy
14 -0.871374 1 C s 104 0.826185 4 C pz
109 -0.799583 4 C s 139 -0.735920 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961915D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632495 2 C s 14 -1.792983 1 C s
177 -1.199018 10 H s 37 -1.041616 2 C py
56 0.992895 2 C dyy 38 0.931541 2 C pz
109 -0.933078 4 C s 103 -0.907957 4 C py
178 -0.901311 10 H s 101 -0.861631 4 C s
Vector 172 Occ=0.000000D+00 E= 5.029730D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.386631 1 C pz 166 1.302005 9 H s
22 -1.201712 1 C dyz 64 -1.019681 3 Cl s
55 0.950230 2 C dxz 126 -0.937339 5 H s
80 0.840335 3 Cl s 176 0.836965 10 H s
20 -0.803058 1 C dxz 8 0.758689 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046314D+00
MO Center= -1.6D+00, -3.6D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.834876 2 C s 109 -2.437606 4 C s
8 1.396752 1 C py 146 -1.256163 7 H s
54 1.073121 2 C dxy 39 -1.028168 2 C s
150 0.900869 7 H py 19 -0.838389 1 C dxy
14 -0.816685 1 C s 9 -0.778407 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662450D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.355281 4 C s 105 5.086824 4 C s
39 4.568789 2 C s 43 -3.370575 2 C s
113 -2.888728 4 C dxx 116 -2.891656 4 C dyy
118 -2.884894 4 C dzz 35 2.523022 2 C s
119 -2.107820 4 C dxx 124 -2.075415 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785704D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.750888 2 C s 6 4.808589 1 C s
10 4.068956 1 C s 35 3.929068 2 C s
105 -3.529244 4 C s 43 -3.175992 2 C s
18 -2.228824 1 C dxx 47 -2.224635 2 C dxx
21 -2.193607 1 C dyy 23 -2.198886 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.821958D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.592934 1 C s 39 -6.244365 2 C s
6 4.482543 1 C s 35 -3.306016 2 C s
105 3.127376 4 C s 21 -2.374426 1 C dyy
23 -2.373554 1 C dzz 18 -2.302107 1 C dxx
29 -2.110079 1 C dzz 27 -2.091841 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441421D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024910 3 Cl s 63 4.806612 3 Cl s
61 -3.154023 3 Cl s 84 -2.580338 3 Cl dxx
87 -2.582795 3 Cl dyy 89 -2.582498 3 Cl dzz
90 -2.009443 3 Cl dxx 93 -1.995485 3 Cl dyy
95 -1.996396 3 Cl dzz 80 -1.478135 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613407D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.567891 3 Cl pz 67 2.545885 3 Cl pz
69 -2.315086 3 Cl py 66 -2.295158 3 Cl py
43 1.844918 2 C s 73 -1.829960 3 Cl pz
72 1.647804 3 Cl py 109 -1.186503 4 C s
76 1.001823 3 Cl pz 75 -0.900665 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615553D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248396 3 Cl px 65 3.221037 3 Cl px
71 -2.316040 3 Cl px 74 1.268883 3 Cl px
69 -0.850171 3 Cl py 66 -0.843166 3 Cl py
70 -0.832664 3 Cl pz 67 -0.825797 3 Cl pz
72 0.607991 3 Cl py 73 0.595580 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.722138D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.498920 3 Cl py 69 2.495213 3 Cl py
67 2.228235 3 Cl pz 70 2.224782 3 Cl pz
39 1.986486 2 C s 72 -1.939527 3 Cl py
73 -1.731885 3 Cl pz 43 -1.413290 2 C s
75 1.403402 3 Cl py 76 1.260552 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457218D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.161587 4 C s 101 5.680652 4 C s
39 5.082447 2 C s 97 -4.053705 4 C s
43 -3.411472 2 C s 116 -2.456930 4 C dyy
118 -2.450644 4 C dzz 113 -2.423993 4 C dxx
96 2.305201 4 C s 14 2.239459 1 C s
Vector 182 Occ=0.000000D+00 E= 3.495993D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234316 1 C s 6 5.423143 1 C s
39 4.358685 2 C s 2 -4.067340 1 C s
105 -3.089139 4 C s 18 -2.488314 1 C dxx
24 -2.481930 1 C dxx 21 -2.454832 1 C dyy
23 -2.464808 1 C dzz 27 -2.385928 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535308D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.245490 2 C s 10 -5.703405 1 C s
105 -4.512677 4 C s 35 3.966210 2 C s
31 -3.833437 2 C s 43 -3.657724 2 C s
58 -2.958016 2 C dzz 56 -2.839885 2 C dyy
53 -2.822719 2 C dxx 109 2.656246 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214153D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764395 3 Cl s
59 -1.555375 3 Cl s 64 1.153582 3 Cl s
63 1.091568 3 Cl s 62 0.778576 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619898 3 Cl dyy
89 -0.619795 3 Cl dzz 90 -0.455918 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061641D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072354 2 C s 43 -0.026692 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056312D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052633 4 C s 101 0.034196 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054742D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566354 1 C s 2 0.453585 1 C s
10 0.052662 1 C s 6 0.030916 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794204D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498196 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025679 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517433D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.900123 3 Cl pz 66 0.731657 3 Cl py
65 0.432784 3 Cl px 70 0.243992 3 Cl pz
69 0.198337 3 Cl py 68 0.117313 3 Cl px
73 0.033627 3 Cl pz 72 0.027706 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512654D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933597 3 Cl px 67 -0.734778 3 Cl pz
66 0.351747 3 Cl py 68 0.252967 3 Cl px
70 -0.199091 3 Cl pz 69 0.095311 3 Cl py
71 0.033668 3 Cl px 73 -0.026526 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512358D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935275 3 Cl py 65 -0.690059 3 Cl px
67 -0.429039 3 Cl pz 69 0.253419 3 Cl py
68 -0.186972 3 Cl px 70 -0.116245 3 Cl pz
72 0.034093 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564661D-01
MO Center= 4.3D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428264 3 Cl s 35 0.320975 2 C s
62 -0.250728 3 Cl s 6 0.160774 1 C s
64 0.143767 3 Cl s 61 -0.130789 3 Cl s
101 0.129085 4 C s 31 -0.110954 2 C s
80 0.095357 3 Cl s 105 0.074178 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472534D-01
MO Center= -2.4D-01, 1.6D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486717 3 Cl s 62 -0.284769 3 Cl s
6 -0.271290 1 C s 64 0.200845 3 Cl s
35 -0.173817 2 C s 61 -0.148575 3 Cl s
101 -0.124438 4 C s 2 0.095920 1 C s
80 0.087473 3 Cl s 10 -0.078407 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745062D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321077 4 C s 6 0.299170 1 C s
105 -0.152250 4 C s 35 -0.122401 2 C s
10 0.119508 1 C s 97 0.117700 4 C s
63 0.110303 3 Cl s 2 -0.105805 1 C s
36 -0.098220 2 C px 96 0.077659 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626795D-01
MO Center= 7.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306293 2 C s 101 -0.233702 4 C s
63 -0.142302 3 Cl s 6 -0.131340 1 C s
105 -0.120042 4 C s 176 0.115408 10 H s
126 -0.110768 5 H s 175 0.109830 10 H s
31 -0.094301 2 C s 125 -0.093274 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568222D-01
MO Center= -5.4D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221261 2 C s 136 0.166141 6 H s
102 0.163674 4 C px 38 -0.150596 2 C pz
98 0.118994 4 C px 135 0.116443 6 H s
9 -0.109094 1 C pz 42 -0.107841 2 C pz
176 0.099646 10 H s 34 -0.098521 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174020D-01
MO Center= -7.8D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192854 1 C py 166 -0.166879 9 H s
37 0.157902 2 C py 4 0.131830 1 C py
64 -0.124327 3 Cl s 74 -0.123880 3 Cl px
165 -0.123560 9 H s 76 -0.121706 3 Cl pz
12 0.120734 1 C py 9 0.106789 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.014458D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176288 5 H s 156 -0.149298 8 H s
36 -0.146333 2 C px 103 -0.145451 4 C py
9 -0.139887 1 C pz 7 0.124772 1 C px
125 0.124966 5 H s 75 0.118819 3 Cl py
38 -0.105300 2 C pz 155 -0.104865 8 H s
Vector 16 Occ=1.000000D+00 E=-4.486025D-01
MO Center= -2.1D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200144 2 C px 7 0.185213 1 C px
40 -0.158960 2 C px 102 0.156368 4 C px
136 0.153058 6 H s 32 -0.128873 2 C px
106 0.125840 4 C px 3 0.123561 1 C px
146 -0.119185 7 H s 75 0.116496 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444114D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168904 8 H s 43 -0.155410 2 C s
8 0.154086 1 C py 9 -0.145335 1 C pz
37 -0.137445 2 C py 76 0.137067 3 Cl pz
146 0.135870 7 H s 12 0.124363 1 C py
155 -0.124861 8 H s 176 -0.118909 10 H s
Vector 18 Occ=1.000000D+00 E=-4.250993D-01
MO Center= -4.1D-01, 1.2D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245227 3 Cl py 76 0.197174 3 Cl pz
66 -0.156709 3 Cl py 166 -0.156043 9 H s
38 -0.143657 2 C pz 64 0.133289 3 Cl s
42 -0.131446 2 C pz 37 -0.129866 2 C py
9 0.127792 1 C pz 67 -0.126125 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587967D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.336423 3 Cl py 74 -0.305751 3 Cl px
76 -0.281102 3 Cl pz 78 0.237471 3 Cl py
77 -0.213645 3 Cl px 66 -0.206171 3 Cl py
43 0.204010 2 C s 79 -0.193147 3 Cl pz
65 0.187610 3 Cl px 67 0.172886 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556421D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421801 3 Cl px 76 -0.295173 3 Cl pz
77 0.293982 3 Cl px 65 -0.258966 3 Cl px
79 -0.209672 3 Cl pz 71 0.196990 3 Cl px
67 0.180788 3 Cl pz 73 -0.137407 3 Cl pz
75 0.134033 3 Cl py 176 -0.130387 10 H s
Vector 21 Occ=0.000000D+00 E=-5.746849D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.790918 2 C s 109 -0.761385 4 C s
80 -0.698014 3 Cl s 105 -0.569673 4 C s
46 0.442158 2 C pz 110 0.337803 4 C px
108 0.328185 4 C pz 39 0.325930 2 C s
127 0.219712 5 H s 112 0.217894 4 C pz
Vector 22 Occ=0.000000D+00 E=-9.277071D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.798254 1 C s 43 -2.152970 2 C s
109 1.829809 4 C s 178 -1.343754 10 H s
168 -1.256431 9 H s 148 -1.041804 7 H s
44 0.852985 2 C px 138 -0.809134 6 H s
158 -0.799596 8 H s 46 -0.773146 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.611799D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.264509 2 C s 14 -4.284244 1 C s
178 -3.121481 10 H s 158 1.718153 8 H s
128 1.523444 5 H s 138 -1.029245 6 H s
45 0.732801 2 C py 46 -0.675846 2 C pz
168 0.676620 9 H s 109 -0.602506 4 C s
Vector 24 Occ=0.000000D+00 E= 1.873839D-02
MO Center= 7.1D-02, -1.3D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.297288 1 C s 138 2.505024 6 H s
148 -2.123965 7 H s 43 -1.923728 2 C s
128 1.439194 5 H s 109 -1.299736 4 C s
178 -1.034985 10 H s 110 -0.974901 4 C px
46 -0.876164 2 C pz 16 0.621720 1 C py
Vector 25 Occ=0.000000D+00 E= 3.305264D-02
MO Center= -1.7D+00, -8.5D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.998038 9 H s 43 2.122750 2 C s
148 -2.130826 7 H s 158 -2.104974 8 H s
80 -1.511526 3 Cl s 109 1.220487 4 C s
17 1.005555 1 C pz 16 0.967779 1 C py
45 0.703657 2 C py 178 -0.440793 10 H s
Vector 26 Occ=0.000000D+00 E= 4.237154D-02
MO Center= -9.8D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.142902 2 C s 138 4.481971 6 H s
14 -4.305078 1 C s 109 -4.127302 4 C s
178 -3.756931 10 H s 128 -3.428506 5 H s
148 2.534707 7 H s 110 -1.891299 4 C px
112 1.576620 4 C pz 111 -1.541630 4 C py
Vector 27 Occ=0.000000D+00 E= 5.080117D-02
MO Center= -1.1D+00, -9.0D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.515615 5 H s 158 -4.409435 8 H s
43 4.257642 2 C s 109 -4.159631 4 C s
148 4.002126 7 H s 138 -3.611271 6 H s
110 3.067691 4 C px 16 -2.063381 1 C py
46 1.565496 2 C pz 168 -1.203735 9 H s
Vector 28 Occ=0.000000D+00 E= 5.271699D-02
MO Center= 4.0D-01, 8.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.351985 4 C s 14 4.326389 1 C s
43 -4.100985 2 C s 80 -3.671053 3 Cl s
45 2.186629 2 C py 46 1.953067 2 C pz
44 1.569780 2 C px 82 1.576270 3 Cl py
83 1.353456 3 Cl pz 168 -1.329429 9 H s
Vector 29 Occ=0.000000D+00 E= 7.346255D-02
MO Center= 3.0D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.544929 2 C s 109 -12.053688 4 C s
14 -8.459407 1 C s 46 3.887510 2 C pz
178 3.788783 10 H s 168 -3.487966 9 H s
15 -3.213536 1 C px 45 -2.754017 2 C py
111 -2.687757 4 C py 44 -2.436564 2 C px
Vector 30 Occ=0.000000D+00 E= 8.321127D-02
MO Center= -3.0D-01, -4.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.261426 3 Cl s 45 -3.647430 2 C py
158 2.545921 8 H s 128 -1.822342 5 H s
46 -1.707413 2 C pz 109 -1.649300 4 C s
111 -1.541396 4 C py 16 1.460534 1 C py
43 -1.410938 2 C s 15 1.191299 1 C px
Vector 31 Occ=0.000000D+00 E= 8.935718D-02
MO Center= -2.5D-01, -5.7D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.813919 2 C s 14 -12.768121 1 C s
109 -11.043428 4 C s 44 -4.102274 2 C px
15 -3.962239 1 C px 45 -3.548804 2 C py
178 3.168097 10 H s 46 3.071684 2 C pz
110 3.075701 4 C px 80 -2.758642 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.081987D-01
MO Center= -4.0D-01, -4.7D-02, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.264477 2 C s 109 -9.868705 4 C s
45 -4.951396 2 C py 158 -3.561935 8 H s
168 3.080726 9 H s 17 2.907168 1 C pz
44 2.425481 2 C px 138 -2.278491 6 H s
128 2.190584 5 H s 16 1.697512 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102350D-01
MO Center= 3.1D-01, -4.9D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.724533 2 C s 128 -4.186404 5 H s
14 -3.351085 1 C s 111 -3.151176 4 C py
112 1.933977 4 C pz 109 1.813796 4 C s
44 -1.490853 2 C px 148 -1.497206 7 H s
138 -1.483759 6 H s 168 1.406899 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146799D-01
MO Center= -5.8D-01, -8.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.603391 4 C s 43 -7.748081 2 C s
14 -7.492619 1 C s 44 -7.120231 2 C px
46 -4.884855 2 C pz 15 -4.700522 1 C px
111 4.200236 4 C py 80 4.174058 3 Cl s
45 3.647693 2 C py 168 -3.009752 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279647D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.846863 4 C s 14 -9.504127 1 C s
45 6.450270 2 C py 16 -3.239612 1 C py
158 -3.215294 8 H s 46 -3.101380 2 C pz
44 -3.072904 2 C px 15 -2.983093 1 C px
111 2.663173 4 C py 17 2.193042 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306553D-01
MO Center= 2.7D-01, -3.2D-02, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.777317 1 C s 44 12.035662 2 C px
43 -10.317897 2 C s 111 -5.800793 4 C py
128 -5.774307 5 H s 109 -5.732702 4 C s
15 5.569956 1 C px 112 3.102602 4 C pz
110 -2.658861 4 C px 148 -1.502985 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361857D-01
MO Center= -3.2D-01, 1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.147543 2 C s 80 -9.401253 3 Cl s
14 -6.457633 1 C s 46 5.165572 2 C pz
109 -5.010383 4 C s 15 -4.415045 1 C px
148 -3.204240 7 H s 17 -3.132219 1 C pz
178 -2.719223 10 H s 45 2.687921 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386904D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.786009 1 C s 43 -9.467465 2 C s
44 5.238587 2 C px 109 -4.285453 4 C s
46 -3.583233 2 C pz 80 3.390879 3 Cl s
45 -3.325014 2 C py 168 -2.918393 9 H s
112 2.576648 4 C pz 15 2.523919 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481253D-01
MO Center= 3.8D-03, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.156085 2 C s 110 5.615233 4 C px
109 -5.392248 4 C s 138 -5.338658 6 H s
178 -4.844327 10 H s 148 3.712684 7 H s
15 3.430956 1 C px 158 2.899462 8 H s
44 2.491604 2 C px 16 -2.441181 1 C py
Vector 40 Occ=0.000000D+00 E= 1.513841D-01
MO Center= 3.4D-01, -1.0D+00, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.339188 2 C pz 178 5.609520 10 H s
138 -5.188638 6 H s 17 -4.123927 1 C pz
109 3.947580 4 C s 158 3.532501 8 H s
80 -3.354375 3 Cl s 110 3.069949 4 C px
43 -2.756980 2 C s 105 -2.707491 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599973D-01
MO Center= -4.8D-01, 7.8D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.998275 4 C s 43 -16.359878 2 C s
14 -7.179306 1 C s 148 -6.080659 7 H s
111 5.487347 4 C py 16 4.683112 1 C py
44 -4.199477 2 C px 45 3.327385 2 C py
80 3.088172 3 Cl s 110 -3.081982 4 C px
Vector 42 Occ=0.000000D+00 E= 1.665556D-01
MO Center= -1.1D-01, -9.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.679598 2 C s 14 -18.609976 1 C s
138 9.355183 6 H s 128 -8.407754 5 H s
109 -8.246413 4 C s 110 -7.930527 4 C px
112 5.976050 4 C pz 178 -5.832233 10 H s
158 3.943562 8 H s 46 -3.703084 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.827623D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.317921 2 C s 109 -26.746509 4 C s
14 -24.167193 1 C s 44 -8.483807 2 C px
46 7.918350 2 C pz 110 7.748495 4 C px
80 -6.799045 3 Cl s 45 -5.392111 2 C py
148 4.951243 7 H s 158 -4.752217 8 H s
Vector 44 Occ=0.000000D+00 E= 1.870591D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.440201 4 C s 80 -7.564172 3 Cl s
168 7.358910 9 H s 14 -6.737152 1 C s
43 4.217247 2 C s 45 4.120194 2 C py
16 3.965465 1 C py 148 -3.664830 7 H s
17 3.612915 1 C pz 105 -3.496791 4 C s
Vector 45 Occ=0.000000D+00 E= 2.174041D-01
MO Center= -9.5D-01, -2.7D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.759396 4 C s 43 -6.994505 2 C s
45 5.280577 2 C py 178 -4.450032 10 H s
46 -3.983286 2 C pz 14 3.705106 1 C s
111 2.706399 4 C py 147 -2.621455 7 H s
158 -2.397116 8 H s 177 -2.161033 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325632D-01
MO Center= -6.9D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.852555 1 C s 43 -13.654498 2 C s
44 7.737324 2 C px 15 4.162951 1 C px
127 -3.548492 5 H s 110 -2.738360 4 C px
105 2.530300 4 C s 112 1.974954 4 C pz
167 -1.705067 9 H s 128 -1.671300 5 H s
Vector 47 Occ=0.000000D+00 E= 2.394766D-01
MO Center= -6.7D-01, -6.5D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.919248 4 C s 43 -14.967325 2 C s
80 -12.111671 3 Cl s 45 9.297964 2 C py
14 4.995973 1 C s 111 4.663572 4 C py
110 -4.525872 4 C px 64 3.054039 3 Cl s
147 -2.978914 7 H s 167 2.925278 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505436D-01
MO Center= 1.6D-01, -3.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.327445 2 C s 80 -20.279252 3 Cl s
14 -10.118968 1 C s 46 8.186969 2 C pz
82 4.418096 3 Cl py 109 -3.996009 4 C s
137 -3.646952 6 H s 83 3.627334 3 Cl pz
110 3.637109 4 C px 10 -3.165444 1 C s
Vector 49 Occ=0.000000D+00 E= 2.893018D-01
MO Center= 2.7D-01, -6.6D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.237843 2 C s 14 -12.649330 1 C s
109 -12.267351 4 C s 44 5.135610 2 C px
177 -5.155200 10 H s 178 -4.754710 10 H s
110 -4.681231 4 C px 111 -4.072907 4 C py
112 4.065071 4 C pz 138 3.813497 6 H s
Vector 50 Occ=0.000000D+00 E= 2.997338D-01
MO Center= -8.0D-01, -5.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.144337 1 C s 10 8.898310 1 C s
39 -7.630460 2 C s 43 -7.502688 2 C s
109 4.397154 4 C s 147 -4.100729 7 H s
148 -3.935292 7 H s 80 -3.282314 3 Cl s
157 -3.244438 8 H s 127 -3.213412 5 H s
Vector 51 Occ=0.000000D+00 E= 3.124831D-01
MO Center= 4.2D-02, -6.8D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.578690 1 C s 109 -8.268583 4 C s
110 6.153446 4 C px 39 -6.083454 2 C s
46 5.872212 2 C pz 105 5.030228 4 C s
15 4.486362 1 C px 138 -4.489987 6 H s
45 -4.196028 2 C py 43 -3.966815 2 C s
Vector 52 Occ=0.000000D+00 E= 3.351280D-01
MO Center= -6.9D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.410935 2 C s 109 -24.889023 4 C s
80 -18.603115 3 Cl s 46 8.168933 2 C pz
157 -5.629478 8 H s 177 -5.370569 10 H s
110 5.239516 4 C px 111 -5.076221 4 C py
14 4.762869 1 C s 167 -3.837768 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154720D-01
MO Center= -6.4D-01, -3.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.098962 1 C s 105 -6.514543 4 C s
14 4.588590 1 C s 6 -2.524302 1 C s
167 -2.490885 9 H s 44 2.440251 2 C px
101 2.213594 4 C s 39 2.103275 2 C s
43 -2.096130 2 C s 157 -1.804294 8 H s
Vector 54 Occ=0.000000D+00 E= 4.242044D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.902962 2 C s 105 -6.908151 4 C s
109 -6.317643 4 C s 14 -5.393369 1 C s
80 -4.217082 3 Cl s 10 -3.338005 1 C s
45 -2.625091 2 C py 101 2.565678 4 C s
46 2.481295 2 C pz 39 -2.416093 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418669D-01
MO Center= -5.7D-01, 1.7D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.833578 2 C s 109 -5.903510 4 C s
46 5.355382 2 C pz 105 -4.258196 4 C s
110 3.945073 4 C px 178 3.643552 10 H s
80 -3.615382 3 Cl s 44 -3.581347 2 C px
10 -3.490998 1 C s 39 3.178930 2 C s
Vector 56 Occ=0.000000D+00 E= 4.508495D-01
MO Center= -2.6D-01, -7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.185392 1 C s 43 4.290159 2 C s
128 4.248742 5 H s 110 3.636353 4 C px
138 -3.243585 6 H s 80 -3.221556 3 Cl s
147 -2.841433 7 H s 112 -2.597401 4 C pz
39 -2.489274 2 C s 14 2.299976 1 C s
Vector 57 Occ=0.000000D+00 E= 4.622337D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.523651 4 C s 43 -7.877896 2 C s
105 -5.696593 4 C s 39 4.860724 2 C s
45 3.336227 2 C py 64 -2.969221 3 Cl s
80 -2.305267 3 Cl s 111 2.234459 4 C py
148 -2.111045 7 H s 101 2.096691 4 C s
Vector 58 Occ=0.000000D+00 E= 4.803773D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.420712 4 C s 39 -5.456270 2 C s
10 5.153699 1 C s 43 -3.046869 2 C s
109 -3.039821 4 C s 64 2.572672 3 Cl s
46 2.250772 2 C pz 17 -2.094143 1 C pz
128 2.049330 5 H s 101 -1.924861 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940735D-01
MO Center= 7.2D-02, 1.5D-01, 1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.299240 4 C s 10 6.295489 1 C s
43 -5.403782 2 C s 80 3.413912 3 Cl s
14 -3.362964 1 C s 39 -2.468577 2 C s
44 -2.000198 2 C px 46 -1.835826 2 C pz
6 -1.778721 1 C s 45 1.655469 2 C py
Vector 60 Occ=0.000000D+00 E= 4.991648D-01
MO Center= 2.7D-01, 8.1D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.847249 2 C s 10 4.652866 1 C s
14 -4.071346 1 C s 44 -2.550752 2 C px
105 1.951304 4 C s 15 -1.801909 1 C px
77 1.771479 3 Cl px 138 1.672254 6 H s
35 1.387710 2 C s 6 -1.378741 1 C s
Vector 61 Occ=0.000000D+00 E= 5.093335D-01
MO Center= -2.2D-01, 1.1D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.778139 2 C s 14 -11.560567 1 C s
10 8.883322 1 C s 39 -8.533097 2 C s
46 6.729679 2 C pz 109 -5.334318 4 C s
80 -5.233883 3 Cl s 44 -4.647441 2 C px
178 3.619174 10 H s 105 -2.753947 4 C s
Vector 62 Occ=0.000000D+00 E= 5.252989D-01
MO Center= -6.8D-02, -4.3D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.876626 2 C s 14 -11.970511 1 C s
80 -5.540537 3 Cl s 105 -2.773664 4 C s
44 -2.693284 2 C px 64 2.369470 3 Cl s
168 2.261941 9 H s 15 -2.204979 1 C px
177 -2.211787 10 H s 178 -2.096759 10 H s
Vector 63 Occ=0.000000D+00 E= 5.351229D-01
MO Center= 2.5D-01, -5.4D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.306117 2 C s 39 -9.705871 2 C s
109 -4.597408 4 C s 35 2.607729 2 C s
111 -2.409128 4 C py 46 2.074524 2 C pz
45 -2.038409 2 C py 107 1.939518 4 C py
58 1.347484 2 C dzz 53 1.320861 2 C dxx
Vector 64 Occ=0.000000D+00 E= 5.461998D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.736405 4 C s 109 -6.494384 4 C s
43 4.821385 2 C s 39 -3.751277 2 C s
64 -2.407427 3 Cl s 101 -2.340765 4 C s
45 -2.127595 2 C py 138 2.012739 6 H s
127 -1.424204 5 H s 112 1.408471 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.544693D-01
MO Center= -3.4D-01, -3.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.373039 2 C s 10 -7.165696 1 C s
43 3.674019 2 C s 177 -3.259302 10 H s
14 3.232129 1 C s 35 -2.835102 2 C s
80 -2.630284 3 Cl s 6 2.069669 1 C s
158 -2.064991 8 H s 12 1.907039 1 C py
Vector 66 Occ=0.000000D+00 E= 5.707495D-01
MO Center= -3.5D-01, -7.5D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.898575 2 C s 43 -8.321520 2 C s
105 -6.991206 4 C s 80 5.145904 3 Cl s
109 3.713674 4 C s 110 -3.300746 4 C px
46 -3.235143 2 C pz 10 -3.088835 1 C s
35 -2.494235 2 C s 148 -2.390179 7 H s
Vector 67 Occ=0.000000D+00 E= 5.759553D-01
MO Center= -1.0D+00, -7.3D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.363691 1 C s 14 7.344888 1 C s
167 -3.824136 9 H s 43 -3.491937 2 C s
80 -2.942109 3 Cl s 105 2.838454 4 C s
13 -2.569687 1 C pz 6 -2.516593 1 C s
39 2.465562 2 C s 44 2.334468 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911337D-01
MO Center= -1.1D+00, -1.3D-01, -5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.947897 1 C s 147 -3.375801 7 H s
44 2.521255 2 C px 11 -2.364658 1 C px
12 2.273552 1 C py 128 -2.143810 5 H s
137 1.999059 6 H s 148 1.944002 7 H s
110 -1.928574 4 C px 6 -1.916250 1 C s
Vector 69 Occ=0.000000D+00 E= 6.043335D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.461030 2 C s 14 -6.079091 1 C s
80 -4.263659 3 Cl s 105 -4.011881 4 C s
177 -2.450257 10 H s 39 1.975363 2 C s
41 1.855540 2 C py 148 -1.726531 7 H s
12 -1.489225 1 C py 109 -1.431125 4 C s
Vector 70 Occ=0.000000D+00 E= 6.153755D-01
MO Center= -1.2D+00, -5.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.663699 2 C s 80 -5.058379 3 Cl s
11 -3.752030 1 C px 43 3.340379 2 C s
157 -3.077793 8 H s 105 -3.037125 4 C s
14 2.955868 1 C s 35 -2.816581 2 C s
44 2.616822 2 C px 40 -2.500897 2 C px
Vector 71 Occ=0.000000D+00 E= 6.200669D-01
MO Center= -4.2D-02, -2.7D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.032047 1 C s 105 4.377202 4 C s
80 -3.522085 3 Cl s 44 2.956347 2 C px
109 2.817022 4 C s 43 -2.520199 2 C s
41 2.133898 2 C py 137 -1.841688 6 H s
64 1.659082 3 Cl s 127 -1.564677 5 H s
Vector 72 Occ=0.000000D+00 E= 6.224634D-01
MO Center= -2.9D-01, -3.0D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.329526 2 C s 109 -10.522338 4 C s
10 -4.491648 1 C s 64 -4.252354 3 Cl s
39 4.155248 2 C s 14 -3.753904 1 C s
110 2.803225 4 C px 45 -2.449304 2 C py
167 -2.255917 9 H s 46 2.134506 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.409946D-01
MO Center= 2.1D-01, -6.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.186420 2 C s 14 -16.057032 1 C s
39 9.837809 2 C s 109 -8.676088 4 C s
10 -6.214238 1 C s 177 -5.361196 10 H s
64 -5.213399 3 Cl s 105 -3.272996 4 C s
15 -3.205835 1 C px 178 -2.547578 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661193D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.741887 2 C s 109 -15.492899 4 C s
10 8.805953 1 C s 64 -7.500457 3 Cl s
157 -4.987753 8 H s 110 4.028759 4 C px
45 -3.463341 2 C py 46 3.314734 2 C pz
167 -3.326012 9 H s 14 2.713748 1 C s
Vector 75 Occ=0.000000D+00 E= 6.779252D-01
MO Center= 2.2D-01, -1.1D+00, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.426844 1 C s 43 -6.004494 2 C s
80 4.363268 3 Cl s 137 3.922795 6 H s
44 3.600117 2 C px 46 -3.392454 2 C pz
64 -3.220844 3 Cl s 110 -3.037141 4 C px
127 -3.034089 5 H s 106 -2.918809 4 C px
Vector 76 Occ=0.000000D+00 E= 6.955974D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.351227 2 C s 105 -10.525997 4 C s
109 8.649649 4 C s 80 -7.969755 3 Cl s
10 5.360099 1 C s 107 -5.219056 4 C py
41 -4.395086 2 C py 45 4.238630 2 C py
40 3.415597 2 C px 43 2.915328 2 C s
Vector 77 Occ=0.000000D+00 E= 7.320077D-01
MO Center= -2.7D-01, -3.9D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.186060 2 C s 80 -11.166775 3 Cl s
109 -10.695441 4 C s 39 -8.644618 2 C s
64 4.840469 3 Cl s 46 4.667513 2 C pz
14 3.882905 1 C s 105 3.416590 4 C s
35 3.385785 2 C s 157 -3.235530 8 H s
Vector 78 Occ=0.000000D+00 E= 7.422992D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.020709 2 C s 39 -15.179155 2 C s
14 -10.823682 1 C s 10 10.711118 1 C s
109 -7.852487 4 C s 40 4.348245 2 C px
35 4.007051 2 C s 11 3.177724 1 C px
105 2.980990 4 C s 44 -2.502500 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950660D-01
MO Center= -1.3D-01, -8.6D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.736812 2 C s 39 -10.394247 2 C s
14 -8.851266 1 C s 10 4.937106 1 C s
105 3.774828 4 C s 35 2.886593 2 C s
80 -2.420704 3 Cl s 109 -2.281154 4 C s
110 -2.124341 4 C px 11 1.987495 1 C px
Vector 80 Occ=0.000000D+00 E= 8.057198D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.861445 1 C s 106 -2.448744 4 C px
39 2.271803 2 C s 109 2.270633 4 C s
12 2.167445 1 C py 136 1.940204 6 H s
40 1.677176 2 C px 105 -1.673750 4 C s
43 -1.662852 2 C s 147 -1.618124 7 H s
Vector 81 Occ=0.000000D+00 E= 8.562796D-01
MO Center= -4.7D-01, -4.0D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.090243 1 C s 39 -4.662837 2 C s
14 -4.580144 1 C s 105 -3.385122 4 C s
109 2.463223 4 C s 64 2.433795 3 Cl s
6 -1.865453 1 C s 43 1.837714 2 C s
11 1.657845 1 C px 110 -1.427173 4 C px
Vector 82 Occ=0.000000D+00 E= 8.738402D-01
MO Center= 1.4D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213080 2 C s 64 7.538994 3 Cl s
39 -5.477548 2 C s 80 -5.094917 3 Cl s
63 -2.822802 3 Cl s 105 -2.130505 4 C s
90 -1.753134 3 Cl dxx 93 -1.508979 3 Cl dyy
82 1.460912 3 Cl py 83 1.433668 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.131501D-01
MO Center= -1.8D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.219532 2 C s 106 1.731582 4 C px
80 -1.489337 3 Cl s 136 -1.472468 6 H s
40 -1.378877 2 C px 44 1.360407 2 C px
110 -1.275411 4 C px 108 -1.162112 4 C pz
128 -1.165785 5 H s 138 1.083213 6 H s
Vector 84 Occ=0.000000D+00 E= 9.567725D-01
MO Center= -4.7D-01, -9.9D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.154344 4 C px 10 -1.905624 1 C s
40 -1.894916 2 C px 39 1.750750 2 C s
109 -1.611184 4 C s 14 1.137089 1 C s
136 -1.137810 6 H s 42 1.057898 2 C pz
44 1.015438 2 C px 43 0.810252 2 C s
Vector 85 Occ=0.000000D+00 E= 9.695321D-01
MO Center= 3.1D-01, -1.2D+00, -5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.022782 2 C s 109 -6.236296 4 C s
10 -4.120221 1 C s 105 3.886711 4 C s
42 -3.228041 2 C pz 39 -3.163622 2 C s
64 2.784565 3 Cl s 80 -2.762571 3 Cl s
46 1.575149 2 C pz 41 1.495691 2 C py
Vector 86 Occ=0.000000D+00 E= 1.012084D+00
MO Center= -5.1D-01, -4.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.164151 2 C pz 39 4.006657 2 C s
40 -3.238584 2 C px 41 -2.867424 2 C py
105 -2.663737 4 C s 176 2.450709 10 H s
177 2.036337 10 H s 106 1.917525 4 C px
10 -1.843695 1 C s 11 -1.763931 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044514D+00
MO Center= -4.1D-01, -7.1D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.958348 2 C s 43 -3.569740 2 C s
10 -3.309069 1 C s 64 3.205693 3 Cl s
105 -2.909993 4 C s 14 2.221943 1 C s
46 -2.198433 2 C pz 41 -2.093350 2 C py
110 -1.745260 4 C px 6 1.508764 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058444D+00
MO Center= 4.7D-02, -5.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.435435 2 C s 64 -6.234541 3 Cl s
14 2.755630 1 C s 35 -2.228380 2 C s
63 2.075765 3 Cl s 109 1.713579 4 C s
58 -1.626027 2 C dzz 177 -1.446932 10 H s
78 1.399099 3 Cl py 43 -1.329241 2 C s
Vector 89 Occ=0.000000D+00 E= 1.087856D+00
MO Center= -7.6D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.542786 2 C s 105 -5.437387 4 C s
39 4.156484 2 C s 109 -2.014985 4 C s
12 -1.932043 1 C py 107 -1.779560 4 C py
101 1.635176 4 C s 80 -1.604757 3 Cl s
14 -1.482872 1 C s 146 1.339083 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109421D+00
MO Center= -2.7D-01, -9.5D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.586127 4 C s 14 2.507978 1 C s
41 2.502207 2 C py 64 1.916658 3 Cl s
12 -1.875514 1 C py 105 1.874328 4 C s
40 -1.802945 2 C px 39 -1.641014 2 C s
146 1.346114 7 H s 10 -1.293999 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159310D+00
MO Center= -9.1D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.823329 1 C pz 42 -3.763451 2 C pz
10 3.636590 1 C s 43 -2.429513 2 C s
41 -2.161178 2 C py 39 -2.034400 2 C s
166 1.688941 9 H s 6 -1.648991 1 C s
12 1.633446 1 C py 64 1.612400 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186587D+00
MO Center= -9.6D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.743540 2 C s 39 6.986916 2 C s
14 -4.552892 1 C s 10 -4.354196 1 C s
64 -3.609737 3 Cl s 105 -2.841136 4 C s
44 -2.471710 2 C px 109 -2.242828 4 C s
41 -2.207972 2 C py 27 2.094750 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197846D+00
MO Center= -5.6D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.541910 2 C s 109 -4.231502 4 C s
41 3.669859 2 C py 64 -3.362230 3 Cl s
105 -3.240014 4 C s 10 -3.157069 1 C s
46 2.996264 2 C pz 101 2.728290 4 C s
80 -2.453083 3 Cl s 119 2.435333 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.216746D+00
MO Center= -2.1D-01, -7.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.441127 2 C s 14 -4.087324 1 C s
39 -3.248389 2 C s 109 -2.453364 4 C s
42 -2.301664 2 C pz 105 -2.244013 4 C s
10 2.089280 1 C s 101 2.097142 4 C s
41 1.706977 2 C py 35 1.651761 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237554D+00
MO Center= -4.7D-01, -7.3D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.871853 4 C s 101 -3.809412 4 C s
43 -3.302506 2 C s 10 -2.894936 1 C s
119 -2.762557 4 C dxx 124 -2.682605 4 C dzz
46 -2.566015 2 C pz 122 -1.667100 4 C dyy
6 1.615368 1 C s 12 -1.622250 1 C py
Vector 96 Occ=0.000000D+00 E= 1.266781D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.857547 2 C s 105 -10.042346 4 C s
39 9.828911 2 C s 14 -4.318283 1 C s
107 -4.023774 4 C py 10 -3.728836 1 C s
64 -2.611979 3 Cl s 101 2.549402 4 C s
80 -2.422654 3 Cl s 42 2.329043 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285203D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.082632 1 C s 11 3.773082 1 C px
105 -3.599632 4 C s 6 -3.266877 1 C s
109 3.275610 4 C s 29 -3.039770 1 C dzz
40 2.806299 2 C px 27 -2.414867 1 C dyy
157 -1.808693 8 H s 43 -1.692547 2 C s
Vector 98 Occ=0.000000D+00 E= 1.319521D+00
MO Center= -3.6D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.690834 2 C s 40 4.282128 2 C px
109 3.284375 4 C s 10 3.187695 1 C s
11 2.477850 1 C px 24 2.034632 1 C dxx
107 -1.774010 4 C py 127 -1.768836 5 H s
110 -1.734933 4 C px 105 -1.566884 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340731D+00
MO Center= -8.7D-01, -5.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.403505 4 C s 109 -5.271436 4 C s
39 -4.529897 2 C s 41 3.844039 2 C py
10 -3.508177 1 C s 43 2.882319 2 C s
106 -2.344838 4 C px 107 2.340406 4 C py
45 -2.228915 2 C py 64 -1.837302 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345412D+00
MO Center= -6.3D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.232392 2 C s 39 -5.772878 2 C s
14 -4.246606 1 C s 109 -3.657149 4 C s
35 3.189985 2 C s 58 2.904606 2 C dzz
80 -2.393266 3 Cl s 40 2.287512 2 C px
44 -2.250010 2 C px 46 2.067293 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388237D+00
MO Center= -7.8D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.794026 1 C s 40 -2.757602 2 C px
43 -2.533697 2 C s 39 -2.499099 2 C s
119 2.236753 4 C dxx 136 -2.123990 6 H s
101 1.961719 4 C s 10 -1.841793 1 C s
11 1.669493 1 C px 122 1.583967 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402710D+00
MO Center= -3.4D-01, -5.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.605408 1 C s 39 3.369500 2 C s
6 -3.276583 1 C s 24 -2.808584 1 C dxx
43 -2.620622 2 C s 40 -2.336731 2 C px
27 -2.192879 1 C dyy 146 2.142787 7 H s
29 -1.834576 1 C dzz 57 -1.746224 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432929D+00
MO Center= -7.4D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.936971 2 C s 146 -2.888883 7 H s
10 -2.788972 1 C s 101 2.429730 4 C s
41 2.297973 2 C py 27 2.259325 1 C dyy
39 -2.267890 2 C s 119 2.262509 4 C dxx
80 -2.198106 3 Cl s 14 -2.141004 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456857D+00
MO Center= -1.6D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.510216 2 C s 39 -6.337565 2 C s
109 -3.525127 4 C s 40 3.094826 2 C px
14 -2.820232 1 C s 56 2.825293 2 C dyy
6 2.796717 1 C s 29 2.658792 1 C dzz
24 2.609438 1 C dxx 35 2.517030 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478750D+00
MO Center= -4.1D-01, -1.5D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.106444 2 C s 109 -7.255553 4 C s
39 5.790716 2 C s 177 -3.888881 10 H s
14 -3.677134 1 C s 80 -3.013986 3 Cl s
10 -1.942366 1 C s 28 -1.799783 1 C dyz
26 1.490144 1 C dxz 40 -1.428836 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493829D+00
MO Center= -3.5D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.241192 2 C s 43 -7.497882 2 C s
109 5.878758 4 C s 10 -3.693478 1 C s
105 -3.349265 4 C s 35 -3.200665 2 C s
137 -2.434258 6 H s 53 -2.207876 2 C dxx
106 2.066824 4 C px 167 2.061045 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499860D+00
MO Center= -6.3D-01, -8.4D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.177877 4 C s 156 3.474550 8 H s
109 -3.066136 4 C s 13 -2.845033 1 C pz
166 -2.837658 9 H s 126 2.762813 5 H s
28 2.676177 1 C dyz 176 -2.505240 10 H s
122 -2.218664 4 C dyy 101 -1.911567 4 C s
Vector 108 Occ=0.000000D+00 E= 1.515093D+00
MO Center= -7.3D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.263925 1 C s 6 -5.279601 1 C s
29 -4.856395 1 C dzz 14 -3.810749 1 C s
39 -3.643118 2 C s 166 3.451667 9 H s
27 -3.375465 1 C dyy 24 -3.307435 1 C dxx
156 2.746341 8 H s 43 -2.732248 2 C s
Vector 109 Occ=0.000000D+00 E= 1.535874D+00
MO Center= -6.9D-02, -1.3D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.806581 2 C s 39 -7.761264 2 C s
10 6.704710 1 C s 35 3.486997 2 C s
6 -3.350594 1 C s 80 -3.181301 3 Cl s
105 3.072688 4 C s 14 -3.024761 1 C s
58 3.015921 2 C dzz 56 2.906008 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.583917D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.043586 4 C s 39 -6.979676 2 C s
109 -6.987151 4 C s 43 6.585430 2 C s
10 4.315259 1 C s 124 -2.602208 4 C dzz
14 2.525918 1 C s 53 2.535950 2 C dxx
157 -2.498122 8 H s 26 -2.413878 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.600131D+00
MO Center= -5.5D-01, -6.3D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.603443 2 C s 10 -7.279116 1 C s
43 -5.170053 2 C s 109 3.871091 4 C s
56 -3.302438 2 C dyy 35 -3.153346 2 C s
58 -3.013455 2 C dzz 53 -2.616053 2 C dxx
167 2.110590 9 H s 46 -1.915443 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.622261D+00
MO Center= -7.5D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.203772 2 C s 105 -7.049610 4 C s
10 5.914619 1 C s 176 -3.303917 10 H s
55 -2.953843 2 C dxz 26 -2.581764 1 C dxz
177 -2.578359 10 H s 80 -2.525767 3 Cl s
39 2.435662 2 C s 14 -2.405682 1 C s
Vector 113 Occ=0.000000D+00 E= 1.632795D+00
MO Center= -1.1D+00, -3.2D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.231352 2 C s 14 10.049681 1 C s
43 -8.089577 2 C s 35 -5.568455 2 C s
58 -4.594495 2 C dzz 105 -4.251343 4 C s
176 4.106328 10 H s 6 3.653918 1 C s
56 -3.492980 2 C dyy 53 -3.066068 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734517D+00
MO Center= -3.2D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.715998 3 Cl s 136 -5.109248 6 H s
109 4.497530 4 C s 10 4.315324 1 C s
119 4.203585 4 C dxx 6 -3.664717 1 C s
27 -3.438072 1 C dyy 43 -3.158463 2 C s
176 2.966092 10 H s 146 2.932373 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763159D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.001305 3 Cl s 43 -4.852161 2 C s
14 -4.480422 1 C s 126 4.360136 5 H s
64 -4.241430 3 Cl s 101 -3.392701 4 C s
54 -3.264635 2 C dxy 6 -3.226586 1 C s
123 3.027483 4 C dyz 53 2.725272 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832269D+00
MO Center= 2.7D-01, 3.6D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.450357 3 Cl s 39 -5.901800 2 C s
80 -5.263363 3 Cl s 90 -4.369209 3 Cl dxx
93 -4.361319 3 Cl dyy 95 -4.379142 3 Cl dzz
35 3.113182 2 C s 53 2.850391 2 C dxx
136 2.657236 6 H s 58 2.512502 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357200D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.096022 4 C s 74 -1.624475 3 Cl px
14 -1.601846 1 C s 71 1.456558 3 Cl px
43 -1.282055 2 C s 75 1.231392 3 Cl py
72 -1.112791 3 Cl py 77 0.954683 3 Cl px
78 -0.797343 3 Cl py 146 -0.715914 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372937D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611662 2 C s 39 -2.699820 2 C s
76 1.589916 3 Cl pz 73 -1.429676 3 Cl pz
80 -1.286357 3 Cl s 109 -1.256379 4 C s
74 -1.210462 3 Cl px 14 -1.135477 1 C s
10 1.083461 1 C s 71 1.072523 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458343D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.529783 2 C s 39 2.985719 2 C s
14 -2.130340 1 C s 10 -1.839616 1 C s
105 -1.842895 4 C s 109 -1.582794 4 C s
85 1.153492 3 Cl dxy 6 0.830660 1 C s
86 -0.783520 3 Cl dxz 176 -0.765839 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478683D+00
MO Center= 4.1D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.182712 2 C s 105 -1.997368 4 C s
109 -1.769434 4 C s 10 1.659247 1 C s
14 1.302337 1 C s 80 -1.094324 3 Cl s
107 -0.927503 4 C py 46 0.900124 2 C pz
40 0.819895 2 C px 86 -0.812473 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.493010D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.063519 3 Cl s 75 1.561045 3 Cl py
109 -1.345194 4 C s 42 1.333671 2 C pz
76 1.272197 3 Cl pz 72 -1.174682 3 Cl py
45 -1.096139 2 C py 39 1.048461 2 C s
73 -0.937225 3 Cl pz 43 -0.899506 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542522D+00
MO Center= 7.9D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824879 2 C s 40 -1.521933 2 C px
10 -1.474159 1 C s 156 1.120703 8 H s
86 1.111463 3 Cl dxz 101 1.097665 4 C s
136 -1.058849 6 H s 126 -1.047546 5 H s
43 1.001918 2 C s 92 -0.906864 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589708D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.144189 2 C s 14 2.980569 1 C s
39 2.972679 2 C s 109 1.794379 4 C s
41 -1.204148 2 C py 46 1.195027 2 C pz
105 -0.991565 4 C s 80 -0.942341 3 Cl s
177 0.935641 10 H s 126 0.875475 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646819D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.887407 2 C s 176 2.691110 10 H s
146 -2.665270 7 H s 39 -2.488267 2 C s
109 -2.339784 4 C s 156 2.207850 8 H s
13 -1.864418 1 C pz 42 1.702752 2 C pz
136 -1.344345 6 H s 14 -1.282339 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739482D+00
MO Center= 1.5D-01, 1.0D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.256707 3 Cl s 43 -3.792491 2 C s
39 -3.122433 2 C s 14 2.187254 1 C s
136 -1.937145 6 H s 166 1.557720 9 H s
94 1.359584 3 Cl dyz 42 -1.303783 2 C pz
90 -1.291334 3 Cl dxx 88 -1.116994 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754565D+00
MO Center= -2.3D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.650937 3 Cl s 109 4.037986 4 C s
166 -2.889291 9 H s 43 -2.550213 2 C s
136 2.527113 6 H s 39 -1.665103 2 C s
41 -1.610919 2 C py 63 -1.458282 3 Cl s
45 1.427069 2 C py 90 -1.250669 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791108D+00
MO Center= 1.6D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.113190 5 H s 109 2.647620 4 C s
101 -1.702512 4 C s 128 -1.448424 5 H s
43 -1.401673 2 C s 136 1.373076 6 H s
125 -1.295255 5 H s 108 -1.225547 4 C pz
119 -1.147296 4 C dxx 14 1.048957 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859146D+00
MO Center= -3.2D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.012924 7 H s 43 -2.981207 2 C s
14 2.750617 1 C s 136 -2.743987 6 H s
12 -1.741504 1 C py 106 1.654815 4 C px
39 1.594275 2 C s 10 -1.462528 1 C s
156 1.191809 8 H s 110 -1.097369 4 C px
Vector 129 Occ=0.000000D+00 E= 2.892908D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.031627 10 H s 10 -2.271623 1 C s
166 1.621139 9 H s 14 1.520017 1 C s
126 -1.404257 5 H s 104 1.184636 4 C pz
40 -1.168571 2 C px 136 0.987780 6 H s
57 0.923559 2 C dyz 184 0.903901 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.940202D+00
MO Center= -1.8D-01, -4.0D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.300820 10 H s 156 -2.305487 8 H s
136 -2.166125 6 H s 42 2.074722 2 C pz
35 -1.651501 2 C s 106 1.655621 4 C px
41 -1.546069 2 C py 178 -1.443249 10 H s
105 -1.357805 4 C s 46 -1.322186 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991914D+00
MO Center= -3.8D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160038 1 C s 43 -5.065108 2 C s
166 2.715490 9 H s 156 2.024668 8 H s
101 -1.934279 4 C s 126 1.924454 5 H s
109 1.885436 4 C s 136 1.884903 6 H s
6 -1.805812 1 C s 146 1.610346 7 H s
Vector 132 Occ=0.000000D+00 E= 3.049138D+00
MO Center= -5.3D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.831758 8 H s 10 2.722617 1 C s
126 1.931049 5 H s 166 -1.633790 9 H s
105 -1.357956 4 C s 106 1.041060 4 C px
43 0.970383 2 C s 164 0.932441 8 H pz
6 0.889795 1 C s 123 0.886607 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.154977D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.535457 7 H s 136 1.683798 6 H s
10 -1.495324 1 C s 43 -1.450519 2 C s
12 -1.235973 1 C py 109 1.109114 4 C s
105 -1.077372 4 C s 25 0.771907 1 C dxy
120 0.771794 4 C dxy 58 0.739065 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210570D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.481009 2 C s 166 -2.284209 9 H s
156 1.391714 8 H s 28 1.344896 1 C dyz
13 -1.272993 1 C pz 26 1.100061 1 C dxz
176 1.082938 10 H s 80 -0.959343 3 Cl s
17 0.884523 1 C pz 42 0.839937 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250845D+00
MO Center= -9.9D-01, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.589972 2 C s 109 -1.853350 4 C s
156 1.607486 8 H s 14 -1.416014 1 C s
39 -1.366095 2 C s 146 -1.126247 7 H s
26 0.980118 1 C dxz 126 0.970781 5 H s
58 0.866362 2 C dzz 176 -0.795130 10 H s
Vector 136 Occ=0.000000D+00 E= 3.333998D+00
MO Center= 1.7D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.757169 5 H s 10 1.736578 1 C s
43 -1.743309 2 C s 121 -1.133266 4 C dxz
146 -1.083526 7 H s 120 0.978035 4 C dxy
115 0.956276 4 C dxz 105 0.872019 4 C s
123 -0.871502 4 C dyz 166 -0.857371 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352322D+00
MO Center= 3.2D-01, -1.4D+00, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.621259 1 C s 39 -1.948724 2 C s
120 -1.574363 4 C dxy 40 1.407962 2 C px
114 1.081590 4 C dxy 109 1.026220 4 C s
106 -0.987440 4 C px 42 -0.946509 2 C pz
53 0.922643 2 C dxx 176 -0.925897 10 H s
Vector 138 Occ=0.000000D+00 E= 3.383828D+00
MO Center= 2.6D-02, -4.0D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.936796 2 C s 109 -2.339282 4 C s
35 1.823449 2 C s 41 -1.806891 2 C py
53 1.629283 2 C dxx 64 1.597040 3 Cl s
40 -1.564846 2 C px 80 -1.437129 3 Cl s
10 -1.426781 1 C s 101 -1.429558 4 C s
Vector 139 Occ=0.000000D+00 E= 3.422679D+00
MO Center= -7.4D-01, -5.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.976208 1 C s 39 -3.553195 2 C s
11 2.573356 1 C px 6 -2.374222 1 C s
43 -2.106782 2 C s 40 2.050074 2 C px
146 1.927083 7 H s 109 1.849293 4 C s
27 -1.811383 1 C dyy 29 -1.777965 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.444820D+00
MO Center= 6.0D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.269415 4 C s 10 -2.112200 1 C s
39 -1.500984 2 C s 42 -1.431956 2 C pz
109 -1.309837 4 C s 137 1.288566 6 H s
126 -1.184775 5 H s 110 -1.001083 4 C px
136 -0.965529 6 H s 138 0.864817 6 H s
Vector 141 Occ=0.000000D+00 E= 3.495678D+00
MO Center= -1.3D-01, -8.9D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477468 4 C s 6 1.191529 1 C s
53 -1.150956 2 C dxx 27 1.103085 1 C dyy
43 -1.099719 2 C s 146 -1.020801 7 H s
35 -0.955597 2 C s 24 0.887084 1 C dxx
156 -0.859285 8 H s 136 0.764399 6 H s
Vector 142 Occ=0.000000D+00 E= 3.517324D+00
MO Center= -4.5D-01, -6.7D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186291 2 C pz 43 -2.055935 2 C s
109 1.723047 4 C s 101 -1.667040 4 C s
176 1.566082 10 H s 40 1.530005 2 C px
136 1.501901 6 H s 11 1.390586 1 C px
41 -1.390639 2 C py 10 1.331511 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530386D+00
MO Center= -5.0D-01, -5.3D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.758410 2 C s 10 -2.891498 1 C s
40 -2.642397 2 C px 11 -1.870008 1 C px
43 -1.856586 2 C s 14 1.522916 1 C s
26 -1.436371 1 C dxz 101 1.296534 4 C s
42 1.220853 2 C pz 105 -1.197798 4 C s
Vector 144 Occ=0.000000D+00 E= 3.539719D+00
MO Center= -8.2D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.396856 2 C s 41 2.121106 2 C py
25 -1.620058 1 C dxy 10 1.520409 1 C s
39 -1.520192 2 C s 12 -1.338050 1 C py
136 -1.286921 6 H s 57 1.252771 2 C dyz
109 -1.178359 4 C s 28 1.058821 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.566000D+00
MO Center= -7.8D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.140398 8 H s 57 1.859498 2 C dyz
105 -1.800045 4 C s 9 -1.747838 1 C pz
10 1.435697 1 C s 176 1.371332 10 H s
109 1.153087 4 C s 11 1.072723 1 C px
126 -1.074553 5 H s 40 1.053773 2 C px
Vector 146 Occ=0.000000D+00 E= 3.594622D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.246733 2 C s 109 3.050554 4 C s
43 -2.998508 2 C s 105 -2.005262 4 C s
176 1.960238 10 H s 42 1.711176 2 C pz
58 -1.608496 2 C dzz 41 -1.596214 2 C py
106 1.354850 4 C px 54 1.342783 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647236D+00
MO Center= -1.8D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.998320 2 C s 105 -2.862918 4 C s
55 2.735697 2 C dxz 176 2.572676 10 H s
156 2.194419 8 H s 109 2.038046 4 C s
54 -1.836209 2 C dxy 107 -1.683858 4 C py
6 -1.647983 1 C s 166 1.432782 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668907D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.845569 2 C s 105 -3.319528 4 C s
39 2.876148 2 C s 6 2.583069 1 C s
14 -2.531763 1 C s 176 -2.454691 10 H s
107 -2.386778 4 C py 40 2.275354 2 C px
146 -1.908727 7 H s 166 -1.911191 9 H s
Vector 149 Occ=0.000000D+00 E= 3.692811D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.947159 8 H s 9 2.872353 1 C pz
166 2.832804 9 H s 28 -2.373857 1 C dyz
13 2.247219 1 C pz 176 2.130081 10 H s
57 2.051339 2 C dyz 39 1.856622 2 C s
43 1.794804 2 C s 105 -1.633703 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711636D+00
MO Center= -7.9D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.136345 7 H s 43 2.960364 2 C s
8 -2.687828 1 C py 126 -2.652006 5 H s
166 -2.297488 9 H s 12 -1.921200 1 C py
55 1.634605 2 C dxz 109 -1.592542 4 C s
25 1.566495 1 C dxy 121 -1.417515 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736140D+00
MO Center= -2.9D-01, -6.8D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.880444 2 C s 14 -3.485729 1 C s
109 -3.026837 4 C s 101 2.904304 4 C s
136 -2.815394 6 H s 119 2.505966 4 C dxx
176 -2.119800 10 H s 126 -2.095561 5 H s
58 1.869107 2 C dzz 54 1.667489 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.805200D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.460107 7 H s 120 -1.372638 4 C dxy
136 -1.348392 6 H s 54 -1.315186 2 C dxy
102 1.251702 4 C px 126 1.042124 5 H s
119 0.987434 4 C dxx 123 0.955077 4 C dyz
8 -0.859226 1 C py 27 -0.712651 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.851622D+00
MO Center= -5.8D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.565249 6 H s 102 2.345475 4 C px
120 -2.015271 4 C dxy 146 1.719479 7 H s
123 1.689497 4 C dyz 126 1.585488 5 H s
39 -1.567187 2 C s 119 1.560090 4 C dxx
109 -1.408866 4 C s 104 -1.149268 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949790D+00
MO Center= -5.2D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.648787 2 C s 136 0.903903 6 H s
25 -0.846538 1 C dxy 176 -0.835798 10 H s
102 -0.738851 4 C px 39 0.721592 2 C s
119 -0.690710 4 C dxx 8 0.627014 1 C py
109 -0.568477 4 C s 132 -0.545514 5 H px
Vector 155 Occ=0.000000D+00 E= 3.979079D+00
MO Center= -7.6D-01, -6.1D-01, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.915213 1 C s 109 -1.587064 4 C s
11 -1.504305 1 C px 136 -1.268099 6 H s
105 1.238400 4 C s 157 -1.151289 8 H s
57 1.131690 2 C dyz 40 -1.108469 2 C px
176 1.104878 10 H s 46 1.058866 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.007086D+00
MO Center= 7.3D-01, -1.8D+00, -1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.987669 2 C s 39 1.557081 2 C s
10 -0.991766 1 C s 109 -0.974847 4 C s
80 -0.968820 3 Cl s 64 -0.889397 3 Cl s
141 0.844608 6 H pz 144 -0.747809 6 H pz
108 0.647509 4 C pz 127 -0.639479 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020335D+00
MO Center= 2.3D-01, -1.6D+00, -3.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.694557 2 C s 14 -1.236908 1 C s
39 -0.972118 2 C s 80 -0.890978 3 Cl s
121 -0.881464 4 C dxz 44 -0.715633 2 C px
136 -0.621036 6 H s 120 -0.609047 4 C dxy
131 0.552600 5 H pz 114 0.546594 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.042887D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.186376 2 C pz 176 1.078869 10 H s
136 1.072345 6 H s 14 -0.931356 1 C s
46 0.877901 2 C pz 105 -0.879303 4 C s
177 0.848029 10 H s 39 0.839225 2 C s
64 -0.835382 3 Cl s 119 -0.817684 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.061227D+00
MO Center= -9.6D-01, -6.0D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.220708 1 C s 43 -2.138158 2 C s
11 -1.155964 1 C px 44 0.985940 2 C px
126 -0.851251 5 H s 147 -0.849337 7 H s
39 -0.840061 2 C s 6 0.807704 1 C s
105 0.799621 4 C s 64 0.795122 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098657D+00
MO Center= -3.2D-01, -6.0D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.655706 2 C s 41 1.511635 2 C py
39 -1.395957 2 C s 105 1.163341 4 C s
40 1.049346 2 C px 14 -0.938911 1 C s
136 -0.910326 6 H s 166 0.836270 9 H s
64 -0.799958 3 Cl s 119 0.770900 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.117019D+00
MO Center= -7.4D-01, -7.3D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.893158 2 C s 105 -1.261977 4 C s
43 -1.163791 2 C s 13 0.942565 1 C pz
14 0.944663 1 C s 107 -0.852745 4 C py
101 0.703677 4 C s 151 0.699824 7 H pz
154 -0.690508 7 H pz 35 -0.684177 2 C s
Vector 162 Occ=0.000000D+00 E= 4.137118D+00
MO Center= -1.7D-01, -1.3D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.150207 4 C s 41 1.354233 2 C py
10 -1.022400 1 C s 42 -1.021779 2 C pz
39 -1.005612 2 C s 182 0.977158 10 H px
179 -0.932027 10 H px 107 0.922866 4 C py
40 -0.899467 2 C px 36 0.781424 2 C px
Vector 163 Occ=0.000000D+00 E= 4.151217D+00
MO Center= -1.4D+00, -3.8D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140576 1 C py 41 -0.931163 2 C py
163 -0.835197 8 H py 160 0.822096 8 H py
28 0.772678 1 C dyz 43 0.736676 2 C s
13 0.713848 1 C pz 14 -0.678282 1 C s
40 0.637785 2 C px 10 0.631697 1 C s
Vector 164 Occ=0.000000D+00 E= 4.193462D+00
MO Center= -4.4D-01, -1.3D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.013197 2 C s 105 -2.388934 4 C s
107 -1.520743 4 C py 10 -1.427429 1 C s
106 1.119702 4 C px 35 -0.941345 2 C s
12 0.894647 1 C py 41 -0.874303 2 C py
101 0.749986 4 C s 40 -0.725471 2 C px
Vector 165 Occ=0.000000D+00 E= 4.283846D+00
MO Center= -1.0D+00, -6.9D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.272137 1 C s 39 -1.992916 2 C s
105 1.958043 4 C s 11 1.427010 1 C px
126 -1.118023 5 H s 121 -1.040642 4 C dxz
40 -1.014517 2 C px 64 -0.876144 3 Cl s
103 -0.834405 4 C py 14 0.824928 1 C s
Vector 166 Occ=0.000000D+00 E= 4.303308D+00
MO Center= -6.8D-01, -6.5D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711496 2 C s 39 3.048448 2 C s
136 2.199621 6 H s 105 -2.078590 4 C s
109 -2.030427 4 C s 64 -1.662702 3 Cl s
14 1.627130 1 C s 119 -1.429550 4 C dxx
126 1.323821 5 H s 121 1.266785 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568146D+00
MO Center= -2.7D-01, -6.9D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.317545 2 C s 64 3.477965 3 Cl s
80 -3.429812 3 Cl s 14 2.340097 1 C s
63 2.041001 3 Cl s 93 -1.396645 3 Cl dyy
95 -1.363613 3 Cl dzz 90 -1.319586 3 Cl dxx
62 -1.129934 3 Cl s 177 -1.082981 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607616D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.824597 3 Cl s 63 6.611466 3 Cl s
90 -4.190911 3 Cl dxx 93 -4.125895 3 Cl dyy
95 -4.113575 3 Cl dzz 43 -3.748959 2 C s
109 3.672838 4 C s 62 -3.571594 3 Cl s
84 -3.101781 3 Cl dxx 87 -3.112038 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837235D+00
MO Center= -2.1D-01, -8.2D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.721605 2 C s 36 -1.539639 2 C px
7 -1.346080 1 C px 80 -1.242709 3 Cl s
40 -1.061595 2 C px 39 -0.965137 2 C s
64 0.962871 3 Cl s 14 -0.956460 1 C s
24 -0.918593 1 C dxx 103 0.908343 4 C py
Vector 170 Occ=0.000000D+00 E= 4.971265D+00
MO Center= 5.9D-02, -9.2D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.733571 2 C s 14 -1.813756 1 C s
103 -1.231922 4 C py 109 -1.146360 4 C s
37 -1.135585 2 C py 38 0.967272 2 C pz
56 0.967121 2 C dyy 101 -0.924771 4 C s
10 0.882403 1 C s 177 -0.867804 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998506D+00
MO Center= 1.9D-01, -1.2D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.123486 4 C px 102 1.065694 4 C px
137 1.056390 6 H s 46 -0.961238 2 C pz
139 0.865043 6 H px 138 0.750448 6 H s
9 0.721804 1 C pz 156 -0.720346 8 H s
127 -0.691528 5 H s 178 -0.676259 10 H s
Vector 172 Occ=0.000000D+00 E= 5.034731D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.386735 4 C s 166 -1.285073 9 H s
22 1.117344 1 C dyz 126 1.074549 5 H s
8 -1.059259 1 C py 9 -1.046814 1 C pz
64 1.015126 3 Cl s 55 -0.782817 2 C dxz
176 -0.767299 10 H s 19 0.675135 1 C dxy
Vector 173 Occ=0.000000D+00 E= 5.050615D+00
MO Center= -1.3D+00, -3.1D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664536 2 C s 109 -2.122566 4 C s
8 1.170974 1 C py 146 -1.173322 7 H s
54 1.015646 2 C dxy 9 -0.970637 1 C pz
14 -0.879540 1 C s 39 -0.849871 2 C s
156 0.796892 8 H s 150 0.768618 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711360D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.035872 2 C s 101 5.378387 4 C s
43 -4.214527 2 C s 35 3.897152 2 C s
105 3.460495 4 C s 113 -2.350693 4 C dxx
116 -2.362277 4 C dyy 118 -2.345765 4 C dzz
50 -2.264243 2 C dyy 47 -2.237841 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794688D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.114186 1 C s 6 5.906702 1 C s
39 3.544628 2 C s 105 -3.149075 4 C s
18 -2.827025 1 C dxx 21 -2.822363 1 C dyy
23 -2.830058 1 C dzz 27 -2.278487 1 C dyy
24 -2.222572 1 C dxx 35 2.196803 2 C s
Vector 176 Occ=0.000000D+00 E= 8.839762D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.585531 2 C s 105 -5.062588 4 C s
10 -4.708803 1 C s 101 -3.822767 4 C s
35 3.569741 2 C s 6 -2.866357 1 C s
52 -2.019910 2 C dzz 50 -1.988855 2 C dyy
58 -1.986691 2 C dzz 47 -1.960783 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441541D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023226 3 Cl s 63 4.805679 3 Cl s
61 -3.153943 3 Cl s 84 -2.579849 3 Cl dxx
87 -2.582711 3 Cl dyy 89 -2.582204 3 Cl dzz
90 -2.008507 3 Cl dxx 93 -1.994358 3 Cl dyy
95 -1.995266 3 Cl dzz 80 -1.478167 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613708D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596105 3 Cl pz 67 2.573910 3 Cl pz
69 -2.283662 3 Cl py 66 -2.263901 3 Cl py
43 1.845269 2 C s 73 -1.850467 3 Cl pz
72 1.624801 3 Cl py 109 -1.174345 4 C s
76 1.013974 3 Cl pz 39 -0.899706 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615912D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251843 3 Cl px 65 3.224468 3 Cl px
71 -2.318620 3 Cl px 74 1.270606 3 Cl px
69 -0.909630 3 Cl py 66 -0.902020 3 Cl py
70 -0.752393 3 Cl pz 67 -0.746143 3 Cl pz
72 0.649735 3 Cl py 77 -0.594020 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723058D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506736 3 Cl py 69 2.503139 3 Cl py
67 2.224077 3 Cl pz 70 2.220610 3 Cl pz
39 1.987822 2 C s 72 -1.944892 3 Cl py
73 -1.728765 3 Cl pz 43 -1.415275 2 C s
75 1.405992 3 Cl py 76 1.258608 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463043D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.856547 4 C s 39 5.646824 2 C s
101 5.595147 4 C s 97 -3.943706 4 C s
43 -3.629313 2 C s 116 -2.397087 4 C dyy
118 -2.386251 4 C dzz 113 -2.362416 4 C dxx
14 2.310035 1 C s 96 2.240305 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496438D+01
MO Center= -1.2D+00, -4.1D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316283 1 C s 6 5.387876 1 C s
2 -4.064775 1 C s 39 3.991520 2 C s
105 -3.347148 4 C s 18 -2.484107 1 C dxx
24 -2.490156 1 C dxx 21 -2.453230 1 C dyy
23 -2.464502 1 C dzz 27 -2.409125 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535645D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.091373 2 C s 10 -5.611154 1 C s
105 -4.760966 4 C s 35 3.917850 2 C s
31 -3.780384 2 C s 43 -3.553405 2 C s
58 -2.914543 2 C dzz 53 -2.777912 2 C dxx
56 -2.786630 2 C dyy 109 2.700129 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764377 3 Cl s
59 -1.555374 3 Cl s 64 1.153509 3 Cl s
63 1.091525 3 Cl s 62 0.778582 3 Cl s
84 -0.619321 3 Cl dxx 87 -0.619876 3 Cl dyy
89 -0.619774 3 Cl dzz 90 -0.455888 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.964 0.994 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.799 0.760 0.984 0.892
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.875 0.843 0.833 0.672 0.608 0.579 0.881 0.639 0.952 0.706
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.676 0.933 0.734 0.673 0.993 0.969 0.983 0.990 0.963 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.970 0.991 0.975 0.977 0.995 0.994 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.982 0.953 0.940 0.919 0.988 0.793 0.783 0.845 0.823 0.713
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.727 0.986 0.976 0.809 0.807 0.970 0.982 0.997 0.994 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.996 0.983 0.957 0.946 0.994 0.986 0.976 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.859 0.859
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 0.998 0.997 0.993 0.998 0.898 0.906 0.934 0.931 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.930 0.962 0.980 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.994 0.993 0.981 0.836 0.830 0.971
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.963 0.964 0.962 0.886 0.907 0.938
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.838 0.904 0.978 0.960 0.945 0.936 0.858 0.883 0.982 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.966 0.994 0.992 0.985 0.732 0.991 0.762 0.954 0.990 0.960
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.935 0.982 0.979 0.970 0.731 0.730 0.968 0.979 0.977 0.723
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.724 0.938 0.954 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02087080 y = 0.07239790 z = 0.21060276
moments of inertia (a.u.)
------------------
376.915110022760 -38.976824926542 -86.992332417017
-38.976824926542 305.113423192781 -110.898260895945
-86.992332417017 -110.898260895945 466.592338687881
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298040 0.963746 1.933805 -3.195591
1 0 1 0 -0.621160 2.282866 -0.235250 -2.668776
1 0 0 1 -0.546077 -2.517224 -2.730422 4.701569
2 2 0 0 -23.809991 -74.223803 -72.465799 122.879611
2 1 1 0 -0.606651 -7.551310 -9.814905 16.759564
2 1 0 1 -0.429740 -23.705728 -23.477535 46.753523
2 0 2 0 -24.810298 -93.039538 -82.677846 150.907085
2 0 1 1 -0.939483 -28.794423 -26.588901 54.443841
2 0 0 2 -24.568337 -45.070791 -42.995695 63.498150
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942690 -0.578539 -1.037650 0.000006 -0.000195 0.000050
2 C -0.082865 -0.565506 -0.965979 0.000027 0.000064 0.000016
3 Cl 0.928899 1.842063 1.396728 -0.000030 -0.000017 -0.000017
4 C 1.053508 -2.986490 -0.252428 0.000046 0.000024 -0.000076
5 H 0.075158 -4.203644 1.061751 -0.000024 0.000003 0.000022
6 H 3.005875 -3.378641 -0.685576 -0.000005 -0.000058 0.000019
7 H -3.676018 1.293517 -1.466844 0.000010 0.000019 -0.000009
8 H -3.695406 -1.181254 0.781860 0.000009 0.000070 0.000012
9 H -3.581773 -1.897072 -2.488668 -0.000011 0.000074 -0.000039
10 H 0.717580 0.166448 -2.708992 -0.000027 0.000015 0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.84 |
----------------------------------------
| WALL | 0.06 | 35.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -578.04846900 -2.0D-06 0.00005 0.00002 0.00412 0.01050 5577.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51385 -0.00001
2 Stretch 1 7 1.08792 0.00001
3 Stretch 1 8 1.08970 -0.00001
4 Stretch 1 9 1.09124 -0.00001
5 Stretch 2 3 1.86361 -0.00003
6 Stretch 2 4 1.46475 0.00002
7 Stretch 2 10 1.08637 -0.00002
8 Stretch 4 5 1.08005 0.00002
9 Stretch 4 6 1.07842 0.00000
10 Bend 1 2 3 107.88593 -0.00001
11 Bend 1 2 4 114.38616 -0.00002
12 Bend 1 2 10 111.72354 -0.00000
13 Bend 2 1 7 110.95700 -0.00002
14 Bend 2 1 8 110.15794 0.00000
15 Bend 2 1 9 109.29026 0.00002
16 Bend 2 4 5 119.39235 -0.00004
17 Bend 2 4 6 120.45231 0.00005
18 Bend 3 2 4 107.88101 0.00002
19 Bend 3 2 10 102.34832 -0.00000
20 Bend 4 2 10 111.75532 0.00002
21 Bend 5 4 6 118.77189 -0.00001
22 Bend 7 1 8 108.69905 -0.00000
23 Bend 7 1 9 108.95294 -0.00001
24 Bend 8 1 9 108.74175 0.00002
25 Torsion 1 2 4 5 -32.61475 -0.00000
26 Torsion 1 2 4 6 160.97318 0.00000
27 Torsion 3 2 1 7 56.55338 -0.00000
28 Torsion 3 2 1 8 -63.86477 0.00001
29 Torsion 3 2 1 9 176.72152 -0.00002
30 Torsion 3 2 4 5 87.42349 -0.00001
31 Torsion 3 2 4 6 -78.98858 -0.00001
32 Torsion 4 2 1 7 176.58887 0.00000
33 Torsion 4 2 1 8 56.17072 0.00002
34 Torsion 4 2 1 9 -63.24299 -0.00002
35 Torsion 5 4 2 10 -160.81834 0.00000
36 Torsion 6 4 2 10 32.76959 0.00001
37 Torsion 7 1 2 10 -55.19144 0.00001
38 Torsion 8 1 2 10 -175.60959 0.00002
39 Torsion 9 1 2 10 64.97670 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5574.8
Time prior to 1st pass: 5574.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484689876 -7.34D+02 7.11D-06 3.94D-07 5597.2
6.15D-06 3.08D-07
d= 0,ls=0.0,diis 2 -578.0484692224 -2.35D-07 2.81D-06 7.51D-08 5619.5
2.94D-06 7.90D-08
Total DFT energy = -578.048469222443
One electron energy = -1102.668796105420
Coulomb energy = 415.182648519356
Exchange-Corr. energy = -46.664207203288
Nuclear repulsion energy = 156.101885566909
Numeric. integr. density = 40.999990932601
Total iterative time = 44.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061588D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453159 2 C s
39 0.072690 2 C s 43 -0.026924 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056969D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453599 4 C s
105 0.048910 4 C s 101 0.031534 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054760D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453584 1 C s
10 0.052626 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794916D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521141D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940730 3 Cl py 67 0.763865 3 Cl pz
65 0.255212 3 Cl px 69 0.255039 3 Cl py
70 0.207090 3 Cl pz 68 0.069195 3 Cl px
72 0.034735 3 Cl py 73 0.028479 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513648D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.737176 3 Cl px 66 -0.740824 3 Cl py
67 0.665567 3 Cl pz 68 0.199747 3 Cl px
69 -0.200733 3 Cl py 70 0.180343 3 Cl pz
71 0.026640 3 Cl px 72 -0.026527 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513264D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962564 3 Cl px 67 -0.712656 3 Cl pz
66 0.317553 3 Cl py 68 0.260812 3 Cl px
70 -0.193095 3 Cl pz 69 0.086045 3 Cl py
71 0.034691 3 Cl px 73 -0.025712 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651161D-01
MO Center= 8.2D-02, 6.4D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423293 3 Cl s 35 0.312256 2 C s
62 -0.247373 3 Cl s 101 0.169588 4 C s
6 0.149410 1 C s 64 0.136723 3 Cl s
61 -0.128686 3 Cl s 31 -0.109193 2 C s
105 0.091289 4 C s 80 0.088872 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581571D-01
MO Center= -5.0D-04, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500810 3 Cl s 62 -0.291928 3 Cl s
6 -0.215086 1 C s 101 -0.205659 4 C s
64 0.195413 3 Cl s 35 -0.165550 2 C s
61 -0.152163 3 Cl s 105 -0.100455 4 C s
109 -0.098430 4 C s 43 0.089720 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966519D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340813 4 C s 6 0.334515 1 C s
105 -0.166783 4 C s 10 0.129339 1 C s
2 -0.118635 1 C s 97 0.118620 4 C s
36 -0.098408 2 C px 1 -0.077473 1 C s
96 0.076626 4 C s 146 0.069649 7 H s
Vector 12 Occ=1.000000D+00 E=-6.740965D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336430 2 C s 101 -0.207408 4 C s
6 -0.159031 1 C s 63 -0.156784 3 Cl s
176 0.116715 10 H s 105 -0.112415 4 C s
175 0.111398 10 H s 31 -0.102450 2 C s
64 -0.097025 3 Cl s 103 0.096202 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647214D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194656 2 C s 102 0.184815 4 C px
136 0.155987 6 H s 38 -0.148665 2 C pz
98 0.128311 4 C px 135 0.115481 6 H s
42 -0.108848 2 C pz 9 -0.100147 1 C pz
34 -0.097423 2 C pz 176 0.096154 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233398D-01
MO Center= -6.5D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179384 1 C py 37 0.155982 2 C py
166 -0.152623 9 H s 64 -0.148940 3 Cl s
76 -0.137680 3 Cl pz 75 -0.123763 3 Cl py
4 0.122652 1 C py 74 -0.116978 3 Cl px
165 -0.114611 9 H s 12 0.113828 1 C py
Vector 15 Occ=1.000000D+00 E=-5.111014D-01
MO Center= -2.5D-01, -9.3D-01, -9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186289 4 C py 126 -0.164871 5 H s
36 0.142168 2 C px 156 0.135717 8 H s
99 0.126194 4 C py 7 -0.122673 1 C px
75 -0.122822 3 Cl py 125 -0.122356 5 H s
9 0.111940 1 C pz 38 0.110624 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568742D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182017 2 C px 7 0.169307 1 C px
75 0.155597 3 Cl py 40 -0.141811 2 C px
102 0.124260 4 C px 104 -0.123620 4 C pz
9 0.121942 1 C pz 76 0.120116 3 Cl pz
136 0.118040 6 H s 32 -0.116999 2 C px
Vector 17 Occ=1.000000D+00 E=-4.472071D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170294 1 C py 156 -0.165414 8 H s
43 -0.159682 2 C s 76 0.151906 3 Cl pz
146 0.142803 7 H s 12 0.140128 1 C py
9 -0.135704 1 C pz 37 -0.136093 2 C py
155 -0.122704 8 H s 103 0.121946 4 C py
Vector 18 Occ=1.000000D+00 E=-4.364916D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214750 3 Cl py 166 -0.147637 9 H s
66 -0.137729 3 Cl py 8 0.134925 1 C py
102 -0.134805 4 C px 9 0.133172 1 C pz
38 -0.117605 2 C pz 76 0.114523 3 Cl pz
42 -0.111144 2 C pz 78 0.111071 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654894D-01
MO Center= 3.9D-01, 6.8D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.313399 3 Cl pz 74 0.310510 3 Cl px
75 -0.280808 3 Cl py 77 0.210236 3 Cl px
78 -0.204214 3 Cl py 79 0.205203 3 Cl pz
67 -0.193396 3 Cl pz 65 -0.191027 3 Cl px
66 0.172630 3 Cl py 43 -0.148574 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583358D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.420821 3 Cl px 76 -0.295228 3 Cl pz
77 0.290418 3 Cl px 65 -0.258648 3 Cl px
79 -0.207981 3 Cl pz 71 0.197223 3 Cl px
67 0.180799 3 Cl pz 73 -0.137696 3 Cl pz
75 0.137849 3 Cl py 176 -0.132907 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863050D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.331201 4 C pz 104 0.301627 4 C pz
75 0.275175 3 Cl py 43 0.246666 2 C s
107 0.207087 4 C py 80 -0.198594 3 Cl s
100 0.197143 4 C pz 78 0.194805 3 Cl py
103 0.187986 4 C py 66 -0.163155 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.178301D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.014603 1 C s 109 3.012341 4 C s
43 -1.845709 2 C s 178 -1.608218 10 H s
168 -1.543447 9 H s 128 -1.178600 5 H s
138 -1.109892 6 H s 44 0.991365 2 C px
148 -0.862028 7 H s 46 -0.836831 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.333481D-02
MO Center= -4.7D-01, -1.1D+00, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.183040 2 C s 14 -4.329313 1 C s
178 -3.237568 10 H s 128 2.175199 5 H s
158 1.484304 8 H s 109 -1.358544 4 C s
138 -1.109455 6 H s 110 0.835744 4 C px
80 -0.753754 3 Cl s 45 0.732873 2 C py
Vector 24 Occ=0.000000D+00 E= 1.561416D-02
MO Center= 1.5D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192603 1 C s 109 -2.996203 4 C s
138 2.962032 6 H s 148 -1.914308 7 H s
128 1.505013 5 H s 110 -1.007939 4 C px
178 -0.921976 10 H s 168 -0.829820 9 H s
158 -0.751923 8 H s 43 -0.746314 2 C s
Vector 25 Occ=0.000000D+00 E= 3.114449D-02
MO Center= -2.1D+00, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.626505 9 H s 148 -2.410148 7 H s
158 -2.281333 8 H s 43 1.856522 2 C s
14 -1.302374 1 C s 16 1.220175 1 C py
17 1.177177 1 C pz 80 -0.715964 3 Cl s
15 -0.489139 1 C px 44 -0.448917 2 C px
Vector 26 Occ=0.000000D+00 E= 3.895553D-02
MO Center= -5.2D-02, -8.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.552340 2 C s 14 -4.649397 1 C s
138 4.649323 6 H s 128 -3.914383 5 H s
178 -3.818336 10 H s 109 -3.367123 4 C s
110 -2.149368 4 C px 148 2.109280 7 H s
80 -1.602550 3 Cl s 112 1.608209 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.799503D-02
MO Center= -3.9D-01, 8.3D-02, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.677604 2 C s 80 -3.945915 3 Cl s
128 3.951573 5 H s 138 -3.562507 6 H s
158 -3.347122 8 H s 46 3.027947 2 C pz
109 -2.692812 4 C s 148 2.696454 7 H s
110 2.634963 4 C px 14 1.891660 1 C s
Vector 28 Occ=0.000000D+00 E= 4.908313D-02
MO Center= -3.0D-01, 3.0D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.031809 2 C s 109 -7.065053 4 C s
148 3.429875 7 H s 158 -3.407323 8 H s
14 -2.951363 1 C s 80 2.846504 3 Cl s
45 -2.356285 2 C py 128 2.329760 5 H s
110 1.879915 4 C px 44 -1.374504 2 C px
Vector 29 Occ=0.000000D+00 E= 7.374730D-02
MO Center= 3.0D-01, -3.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.835940 2 C s 109 -10.186818 4 C s
14 -8.260830 1 C s 168 -3.921442 9 H s
178 3.888999 10 H s 46 3.438116 2 C pz
15 -3.178239 1 C px 45 -3.052785 2 C py
111 -2.743146 4 C py 44 -2.397475 2 C px
Vector 30 Occ=0.000000D+00 E= 8.738174D-02
MO Center= -5.7D-01, -3.0D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.121105 4 C s 45 4.630225 2 C py
43 -3.567715 2 C s 80 -2.721529 3 Cl s
111 2.632954 4 C py 158 -2.634910 8 H s
16 -2.309223 1 C py 128 1.422133 5 H s
15 -1.239722 1 C px 44 -1.211238 2 C px
Vector 31 Occ=0.000000D+00 E= 8.981809D-02
MO Center= -5.8D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.703839 2 C s 14 -11.771918 1 C s
109 -6.750644 4 C s 44 -4.970303 2 C px
15 -4.573635 1 C px 178 2.403250 10 H s
110 2.020685 4 C px 80 -1.986640 3 Cl s
148 -1.985988 7 H s 45 -1.902994 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055043D-01
MO Center= -2.2D-01, 1.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.933723 2 C s 109 -11.418116 4 C s
14 -5.601785 1 C s 45 -4.837578 2 C py
111 -3.746862 4 C py 168 3.155991 9 H s
17 2.652318 1 C pz 15 -2.522320 1 C px
138 -2.495778 6 H s 158 -2.466519 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105461D-01
MO Center= 2.3D-01, -3.4D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.884305 2 C s 14 -4.095953 1 C s
128 -3.492715 5 H s 111 -2.614385 4 C py
158 2.550584 8 H s 44 -2.395103 2 C px
80 -2.114523 3 Cl s 45 1.435146 2 C py
46 1.305280 2 C pz 110 1.305773 4 C px
Vector 34 Occ=0.000000D+00 E= 1.254793D-01
MO Center= -3.8D-01, -1.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.415110 4 C s 14 -12.642220 1 C s
43 -11.700514 2 C s 44 -8.685515 2 C px
46 -7.486329 2 C pz 45 6.992305 2 C py
111 5.233802 4 C py 80 5.196656 3 Cl s
15 -4.859808 1 C px 158 -4.853741 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289408D-01
MO Center= 7.1D-01, -4.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.159828 1 C s 44 9.343934 2 C px
109 -7.184654 4 C s 111 -4.019077 4 C py
112 3.417180 4 C pz 128 -3.339735 5 H s
15 3.291767 1 C px 178 -2.569232 10 H s
81 -1.970454 3 Cl px 46 -1.698067 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.296178D-01
MO Center= -3.7D-01, -1.4D-01, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.619869 1 C s 43 -11.929658 2 C s
44 5.028473 2 C px 80 4.406952 3 Cl s
15 3.567577 1 C px 46 -3.262086 2 C pz
111 -2.947209 4 C py 128 -2.839951 5 H s
45 -2.164006 2 C py 82 -1.703397 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323220D-01
MO Center= 1.0D-01, -1.7D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.864424 2 C s 80 -10.462458 3 Cl s
14 -6.504663 1 C s 46 5.687121 2 C pz
109 -4.667020 4 C s 45 4.251637 2 C py
15 -3.508450 1 C px 83 3.252109 3 Cl pz
17 -2.618614 1 C pz 111 -2.043226 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368330D-01
MO Center= -3.9D-01, -7.2D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.675023 2 C px 109 -3.943702 4 C s
168 3.830359 9 H s 111 -3.494418 4 C py
128 -3.481608 5 H s 15 3.233886 1 C px
43 -2.635413 2 C s 105 2.086335 4 C s
110 -1.686434 4 C px 82 -1.644362 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.488026D-01
MO Center= -3.4D-01, -6.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.339199 2 C s 14 -9.898470 1 C s
110 5.388104 4 C px 138 -5.055826 6 H s
178 -4.306261 10 H s 148 4.089120 7 H s
109 -3.404677 4 C s 158 3.084300 8 H s
128 2.663076 5 H s 16 -2.360475 1 C py
Vector 40 Occ=0.000000D+00 E= 1.516836D-01
MO Center= -2.0D-01, -5.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.292477 1 C s 109 -6.531796 4 C s
46 5.038723 2 C pz 138 -4.941637 6 H s
148 4.873715 7 H s 178 4.723031 10 H s
110 4.662122 4 C px 16 -4.442235 1 C py
111 -4.106628 4 C py 15 3.336136 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619759D-01
MO Center= 5.8D-01, -9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.425877 4 C s 14 -13.973560 1 C s
44 -7.810662 2 C px 46 5.170187 2 C pz
178 5.031244 10 H s 138 -4.669072 6 H s
15 -3.804396 1 C px 112 -3.210417 4 C pz
111 3.133903 4 C py 105 -3.076682 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692351D-01
MO Center= -5.6D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.136215 2 C s 14 -24.776355 1 C s
138 8.025580 6 H s 128 -7.661092 5 H s
109 -6.775037 4 C s 110 -6.716612 4 C px
15 -5.166659 1 C px 112 4.963083 4 C pz
178 -4.733493 10 H s 46 -2.736441 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.835607D-01
MO Center= -1.1D+00, -8.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.482631 2 C s 109 -27.193266 4 C s
14 -9.365797 1 C s 110 7.349394 4 C px
45 -6.787340 2 C py 46 6.529029 2 C pz
148 6.551550 7 H s 16 -4.953937 1 C py
111 -4.764856 4 C py 128 4.631224 5 H s
Vector 44 Occ=0.000000D+00 E= 1.844558D-01
MO Center= -7.8D-01, -7.1D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.515318 2 C s 14 -15.593620 1 C s
109 -14.578284 4 C s 80 -10.470690 3 Cl s
44 -6.586115 2 C px 158 -6.016061 8 H s
168 5.946294 9 H s 17 4.901875 1 C pz
110 4.898082 4 C px 46 4.483936 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.160700D-01
MO Center= -8.5D-01, -3.6D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.380753 4 C s 43 -8.120506 2 C s
45 5.742476 2 C py 178 -4.147112 10 H s
14 3.776396 1 C s 46 -3.722220 2 C pz
111 3.069773 4 C py 147 -2.581314 7 H s
158 -2.220826 8 H s 177 -2.090295 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305351D-01
MO Center= -7.7D-01, -8.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.128097 2 C s 14 -15.153069 1 C s
44 -7.844516 2 C px 15 -3.878559 1 C px
80 -3.715600 3 Cl s 110 3.187790 4 C px
127 3.148449 5 H s 128 2.542804 5 H s
45 2.492272 2 C py 109 -2.495409 4 C s
Vector 47 Occ=0.000000D+00 E= 2.382999D-01
MO Center= -6.5D-01, -1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.072901 4 C s 43 -18.365477 2 C s
80 -11.564201 3 Cl s 45 9.040238 2 C py
14 7.381891 1 C s 110 -5.461632 4 C px
111 4.468273 4 C py 16 3.025862 1 C py
64 2.926234 3 Cl s 147 -2.928774 7 H s
Vector 48 Occ=0.000000D+00 E= 2.498554D-01
MO Center= 1.8D-01, -3.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.085193 2 C s 80 -19.429292 3 Cl s
14 -9.341378 1 C s 46 7.975566 2 C pz
82 4.318030 3 Cl py 137 -3.699172 6 H s
138 -3.523803 6 H s 110 3.498484 4 C px
83 3.391102 3 Cl pz 10 -3.005372 1 C s
Vector 49 Occ=0.000000D+00 E= 2.839839D-01
MO Center= 2.4D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.603817 2 C s 109 -9.481207 4 C s
14 -8.314017 1 C s 44 5.075456 2 C px
110 -4.899734 4 C px 177 -4.081773 10 H s
112 4.016384 4 C pz 128 -3.691003 5 H s
138 3.677193 6 H s 111 -3.569791 4 C py
Vector 50 Occ=0.000000D+00 E= 2.985764D-01
MO Center= -8.4D-01, -2.7D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.459233 1 C s 43 -19.263862 2 C s
10 9.526271 1 C s 109 8.819449 4 C s
39 -8.141501 2 C s 178 4.277355 10 H s
147 -4.055823 7 H s 148 -3.903591 7 H s
157 -3.628564 8 H s 105 3.031191 4 C s
Vector 51 Occ=0.000000D+00 E= 3.045528D-01
MO Center= 9.5D-03, -7.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.209171 1 C s 43 -8.754243 2 C s
110 6.621321 4 C px 109 -6.479360 4 C s
46 5.148553 2 C pz 138 -4.853821 6 H s
15 4.803356 1 C px 39 -3.974730 2 C s
45 -3.839583 2 C py 178 3.845381 10 H s
Vector 52 Occ=0.000000D+00 E= 3.372917D-01
MO Center= -6.9D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.249568 2 C s 109 -24.781990 4 C s
80 -18.475843 3 Cl s 46 7.974950 2 C pz
157 -5.753120 8 H s 177 -5.431388 10 H s
111 -5.167330 4 C py 14 5.129111 1 C s
110 4.735589 4 C px 167 -3.974289 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154862D-01
MO Center= -5.9D-01, -4.5D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.115475 4 C s 10 -5.768778 1 C s
14 -3.461502 1 C s 167 2.496742 9 H s
101 -2.442533 4 C s 44 -2.189982 2 C px
6 2.062875 1 C s 16 1.687603 1 C py
168 1.676074 9 H s 39 -1.618117 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216457D-01
MO Center= 1.6D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.037389 2 C s 109 -6.518358 4 C s
14 -6.120315 1 C s 105 -5.501330 4 C s
10 -4.671875 1 C s 80 -4.657799 3 Cl s
39 -2.601042 2 C s 46 2.612178 2 C pz
45 -2.434089 2 C py 82 2.078286 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.408947D-01
MO Center= -4.9D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.810612 2 C s 109 -6.260453 4 C s
46 5.081497 2 C pz 105 -3.987124 4 C s
10 -3.784575 1 C s 178 3.645953 10 H s
110 3.490181 4 C px 44 -3.360392 2 C px
39 3.300813 2 C s 80 -2.920227 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.473611D-01
MO Center= -3.1D-01, -8.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.361860 1 C s 43 4.604566 2 C s
128 4.234174 5 H s 110 3.870271 4 C px
80 -3.784836 3 Cl s 138 -3.558884 6 H s
147 -2.970345 7 H s 112 -2.746643 4 C pz
14 2.307816 1 C s 137 -2.279383 6 H s
Vector 57 Occ=0.000000D+00 E= 4.543709D-01
MO Center= 3.3D-01, -2.5D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.259505 4 C s 43 -9.297660 2 C s
105 -4.479365 4 C s 39 3.940414 2 C s
64 -3.098458 3 Cl s 45 2.948635 2 C py
14 2.374754 1 C s 111 2.112962 4 C py
148 -2.067777 7 H s 10 2.017305 1 C s
Vector 58 Occ=0.000000D+00 E= 4.778671D-01
MO Center= -1.2D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.230202 4 C s 39 -6.053530 2 C s
10 5.774099 1 C s 43 -3.824658 2 C s
64 2.864843 3 Cl s 14 -2.761052 1 C s
109 -2.495640 4 C s 17 -2.070040 1 C pz
46 2.057118 2 C pz 128 1.948055 5 H s
Vector 59 Occ=0.000000D+00 E= 4.921000D-01
MO Center= 8.9D-02, 1.2D-01, 2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.888651 4 C s 10 6.172582 1 C s
43 -4.175468 2 C s 80 3.094907 3 Cl s
14 -2.808126 1 C s 39 -2.523614 2 C s
137 -1.802947 6 H s 6 -1.772633 1 C s
44 -1.694990 2 C px 16 -1.672203 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960084D-01
MO Center= 2.1D-01, 8.0D-01, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.719101 1 C s 39 -4.652246 2 C s
14 -4.454097 1 C s 44 -2.815259 2 C px
43 1.977924 2 C s 15 -1.873399 1 C px
77 1.745917 3 Cl px 6 -1.388829 1 C s
138 1.357421 6 H s 35 1.322879 2 C s
Vector 61 Occ=0.000000D+00 E= 5.068988D-01
MO Center= -2.3D-01, 1.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.592369 2 C s 14 -10.029783 1 C s
39 -8.065557 2 C s 10 7.812056 1 C s
109 -7.376816 4 C s 46 7.170785 2 C pz
80 -5.036634 3 Cl s 44 -4.123147 2 C px
178 4.034118 10 H s 45 -2.598472 2 C py
Vector 62 Occ=0.000000D+00 E= 5.197171D-01
MO Center= 3.1D-02, -2.8D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.234133 2 C s 14 -12.924182 1 C s
80 -6.484544 3 Cl s 105 -4.519922 4 C s
44 -3.199879 2 C px 15 -2.651675 1 C px
10 2.052072 1 C s 177 -2.030182 10 H s
40 1.920140 2 C px 64 1.797270 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.280115D-01
MO Center= 2.5D-01, -5.0D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.676528 2 C s 39 9.583732 2 C s
109 6.337203 4 C s 14 -3.589410 1 C s
105 -3.420049 4 C s 45 2.840700 2 C py
46 -2.827094 2 C pz 111 2.723149 4 C py
35 -2.531003 2 C s 44 -2.347762 2 C px
Vector 64 Occ=0.000000D+00 E= 5.462088D-01
MO Center= 2.6D-02, -8.8D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.020981 4 C s 109 -3.939138 4 C s
43 3.142135 2 C s 138 2.794070 6 H s
46 -1.923633 2 C pz 101 -1.878660 4 C s
168 1.830758 9 H s 110 -1.802743 4 C px
14 -1.708966 1 C s 112 1.694111 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542880D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.543233 2 C s 10 -7.368567 1 C s
14 3.739386 1 C s 177 -3.284059 10 H s
35 -3.141786 2 C s 6 2.102805 1 C s
158 -2.049278 8 H s 80 -1.985920 3 Cl s
53 -1.896034 2 C dxx 56 -1.886061 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.679099D-01
MO Center= -3.0D-01, -6.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.465625 4 C s 80 6.252763 3 Cl s
14 -5.615013 1 C s 10 -5.315980 1 C s
127 3.009467 5 H s 64 -2.965029 3 Cl s
167 2.391584 9 H s 46 -2.267593 2 C pz
137 2.125657 6 H s 15 -1.924993 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762384D-01
MO Center= -7.4D-01, -8.3D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.720825 2 C s 39 -7.061402 2 C s
14 -5.947238 1 C s 80 -3.665683 3 Cl s
105 3.555893 4 C s 109 -3.168624 4 C s
167 2.692674 9 H s 10 -2.510469 1 C s
110 2.409877 4 C px 46 2.007287 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.843698D-01
MO Center= -1.8D-01, -7.7D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.759988 1 C s 43 3.728635 2 C s
105 -3.606783 4 C s 137 2.275220 6 H s
128 -2.246677 5 H s 147 -2.146304 7 H s
14 -2.076209 1 C s 6 -1.991435 1 C s
168 1.976835 9 H s 112 1.821951 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.954740D-01
MO Center= -8.2D-01, -1.6D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.422178 2 C s 14 -6.420749 1 C s
105 -3.951496 4 C s 10 -3.207706 1 C s
147 3.156736 7 H s 12 -2.605264 1 C py
148 -2.565453 7 H s 44 -2.321932 2 C px
15 -2.202330 1 C px 40 1.996878 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115731D-01
MO Center= -6.5D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.060478 2 C s 80 -6.188656 3 Cl s
14 5.814763 1 C s 44 3.814376 2 C px
157 -2.544043 8 H s 11 -2.486992 1 C px
13 2.481049 1 C pz 158 2.487851 8 H s
15 2.473494 1 C px 109 2.452927 4 C s
Vector 71 Occ=0.000000D+00 E= 6.170412D-01
MO Center= -8.2D-01, -3.2D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.545162 2 C s 105 -4.727583 4 C s
43 3.266176 2 C s 109 -3.211954 4 C s
11 -2.398187 1 C px 157 -2.393272 8 H s
12 -1.740281 1 C py 127 1.598525 5 H s
41 -1.524063 2 C py 110 1.530696 4 C px
Vector 72 Occ=0.000000D+00 E= 6.189274D-01
MO Center= -3.0D-01, -3.8D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.623216 2 C s 109 -9.258850 4 C s
64 -3.700626 3 Cl s 39 3.616105 2 C s
10 -3.536204 1 C s 14 -2.698829 1 C s
110 2.638091 4 C px 167 -2.502517 9 H s
46 2.273639 2 C pz 45 -1.917556 2 C py
Vector 73 Occ=0.000000D+00 E= 6.359734D-01
MO Center= 7.1D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.246862 2 C s 14 -15.870160 1 C s
39 12.221456 2 C s 109 -10.281705 4 C s
10 -6.676888 1 C s 177 -6.024567 10 H s
64 -5.417379 3 Cl s 105 -4.030042 4 C s
15 -2.831316 1 C px 178 -2.679755 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620478D-01
MO Center= 2.6D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.674941 2 C s 109 -10.160539 4 C s
10 6.460728 1 C s 110 5.170518 4 C px
46 4.821010 2 C pz 137 -4.028825 6 H s
64 -3.734276 3 Cl s 80 -3.613584 3 Cl s
39 -3.584429 2 C s 44 -3.524361 2 C px
Vector 75 Occ=0.000000D+00 E= 6.703840D-01
MO Center= -4.6D-01, -4.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.976529 4 C s 14 -8.490462 1 C s
43 -7.814436 2 C s 10 -7.504446 1 C s
64 7.032923 3 Cl s 157 3.960084 8 H s
167 3.257211 9 H s 45 3.163130 2 C py
177 2.770214 10 H s 63 -2.489854 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.966083D-01
MO Center= 2.9D-02, -5.0D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.400222 4 C s 39 9.556398 2 C s
80 -9.478490 3 Cl s 109 8.619262 4 C s
10 4.967504 1 C s 45 4.721697 2 C py
107 -4.608691 4 C py 41 -4.421973 2 C py
43 4.168162 2 C s 40 2.945568 2 C px
Vector 77 Occ=0.000000D+00 E= 7.330824D-01
MO Center= -2.3D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.889655 2 C s 109 -12.725880 4 C s
39 -10.990502 2 C s 80 -9.992996 3 Cl s
105 5.416760 4 C s 46 4.469681 2 C pz
64 4.294908 3 Cl s 35 3.869288 2 C s
14 3.708692 1 C s 111 -3.184867 4 C py
Vector 78 Occ=0.000000D+00 E= 7.417296D-01
MO Center= -5.4D-01, -5.7D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.017355 2 C s 39 -14.837678 2 C s
14 -11.410530 1 C s 10 11.079534 1 C s
109 -6.953680 4 C s 40 4.641655 2 C px
35 3.870070 2 C s 11 3.395536 1 C px
44 -2.721697 2 C px 15 -2.549971 1 C px
Vector 79 Occ=0.000000D+00 E= 7.945924D-01
MO Center= -1.5D-01, -4.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.906135 2 C s 39 -10.812589 2 C s
14 -8.697779 1 C s 10 5.224809 1 C s
105 3.801098 4 C s 35 3.030714 2 C s
80 -2.706332 3 Cl s 109 -2.090734 4 C s
11 2.038031 1 C px 15 -1.894461 1 C px
Vector 80 Occ=0.000000D+00 E= 8.110674D-01
MO Center= -3.5D-01, -6.5D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.558521 1 C s 39 3.409364 2 C s
106 -2.350419 4 C px 109 2.327861 4 C s
105 -2.280786 4 C s 43 -2.069452 2 C s
12 2.042346 1 C py 136 1.866640 6 H s
147 -1.662057 7 H s 40 1.553466 2 C px
Vector 81 Occ=0.000000D+00 E= 8.507465D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.462039 1 C s 14 -4.590812 1 C s
39 -4.220126 2 C s 105 -2.951486 4 C s
43 2.221875 2 C s 64 2.043556 3 Cl s
109 1.787500 4 C s 6 -1.744117 1 C s
11 1.484792 1 C px 110 -1.435408 4 C px
Vector 82 Occ=0.000000D+00 E= 8.712190D-01
MO Center= 1.6D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.879644 2 C s 64 7.607020 3 Cl s
39 -5.806765 2 C s 80 -4.887263 3 Cl s
63 -2.842550 3 Cl s 105 -2.558312 4 C s
10 1.947962 1 C s 90 -1.785674 3 Cl dxx
93 -1.510680 3 Cl dyy 35 1.478867 2 C s
Vector 83 Occ=0.000000D+00 E= 9.117371D-01
MO Center= -4.3D-01, -6.7D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745567 2 C s 80 -1.960959 3 Cl s
109 -1.755540 4 C s 40 -1.484933 2 C px
106 1.473164 4 C px 136 -1.441773 6 H s
44 1.349013 2 C px 41 1.239723 2 C py
42 -1.145801 2 C pz 128 -1.007508 5 H s
Vector 84 Occ=0.000000D+00 E= 9.601916D-01
MO Center= -1.5D-01, -1.2D+00, -5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.630989 4 C px 39 2.212522 2 C s
40 -1.598908 2 C px 43 -1.500996 2 C s
42 1.453958 2 C pz 136 -1.266948 6 H s
14 1.222843 1 C s 108 -1.166725 4 C pz
110 -1.044519 4 C px 126 1.042366 5 H s
Vector 85 Occ=0.000000D+00 E= 9.726154D-01
MO Center= 1.6D-01, -1.0D+00, -5.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.834062 2 C s 109 -6.251885 4 C s
10 -4.978449 1 C s 105 3.975450 4 C s
64 3.561267 3 Cl s 39 -3.183607 2 C s
42 -2.573814 2 C pz 80 -2.342291 3 Cl s
40 -1.766151 2 C px 6 1.577450 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011141D+00
MO Center= -5.1D-01, -4.3D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.525353 2 C s 42 4.336487 2 C pz
40 -3.176288 2 C px 41 -3.103556 2 C py
105 -3.106509 4 C s 176 2.522930 10 H s
106 2.181041 4 C px 177 2.041230 10 H s
43 -2.004937 2 C s 13 -1.748486 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042132D+00
MO Center= -4.0D-01, -7.4D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.801563 2 C s 43 -3.709909 2 C s
105 -3.039292 4 C s 10 -3.021542 1 C s
14 2.558083 1 C s 46 -2.308255 2 C pz
64 2.210221 3 Cl s 41 -1.805127 2 C py
109 1.809273 4 C s 110 -1.637528 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059798D+00
MO Center= 4.4D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.102571 3 Cl s 39 -5.023545 2 C s
14 -2.592299 1 C s 63 -2.033626 3 Cl s
35 1.957984 2 C s 41 -1.567792 2 C py
58 1.422200 2 C dzz 10 -1.392468 1 C s
177 1.388699 10 H s 78 -1.324516 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088990D+00
MO Center= -7.2D-01, -4.7D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.921555 2 C s 105 -5.297252 4 C s
39 4.770764 2 C s 109 -2.205108 4 C s
12 -2.118303 1 C py 64 -1.817755 3 Cl s
80 -1.728031 3 Cl s 101 1.696340 4 C s
107 -1.578536 4 C py 146 1.386306 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109095D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.806615 1 C s 43 -2.632799 2 C s
105 2.303306 4 C s 41 2.180417 2 C py
64 2.167463 3 Cl s 109 -2.012865 4 C s
39 -1.957753 2 C s 40 -1.733732 2 C px
12 -1.649465 1 C py 146 1.329987 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158564D+00
MO Center= -9.2D-01, -4.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.065975 2 C pz 13 3.988119 1 C pz
10 3.620862 1 C s 39 -2.542439 2 C s
43 -1.986201 2 C s 64 1.767647 3 Cl s
166 1.731670 9 H s 6 -1.664740 1 C s
41 -1.630466 2 C py 35 1.572720 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186481D+00
MO Center= -9.4D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.577005 2 C s 39 7.098210 2 C s
14 -4.781809 1 C s 10 -4.284681 1 C s
64 -3.775993 3 Cl s 105 -3.214842 4 C s
44 -2.440002 2 C px 109 -2.386504 4 C s
41 -2.135163 2 C py 27 2.071883 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197094D+00
MO Center= -5.4D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.001599 2 C s 109 -4.368667 4 C s
41 3.958359 2 C py 10 -3.386110 1 C s
64 -3.110041 3 Cl s 46 2.858889 2 C pz
105 -2.704119 4 C s 101 2.616198 4 C s
119 2.394944 4 C dxx 45 -2.340022 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214445D+00
MO Center= -2.8D-01, -7.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.602732 2 C s 39 4.418792 2 C s
14 3.476953 1 C s 42 2.444832 2 C pz
109 2.324273 4 C s 41 -2.101389 2 C py
10 -1.952725 1 C s 35 -1.774633 2 C s
64 -1.767436 3 Cl s 12 1.478058 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237124D+00
MO Center= -4.6D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.684741 4 C s 43 -4.090086 2 C s
101 -3.842643 4 C s 119 -2.763627 4 C dxx
10 -2.746931 1 C s 46 -2.663179 2 C pz
124 -2.638053 4 C dzz 109 1.762994 4 C s
122 -1.684466 4 C dyy 6 1.656593 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268585D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.774258 2 C s 105 -10.456582 4 C s
39 9.447505 2 C s 14 -4.879122 1 C s
107 -4.089134 4 C py 10 -3.694520 1 C s
80 -2.722519 3 Cl s 101 2.735071 4 C s
124 2.349481 4 C dzz 106 2.310462 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282759D+00
MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.685491 1 C s 105 -4.068177 4 C s
11 3.539229 1 C px 6 -3.280981 1 C s
29 -3.009740 1 C dzz 109 2.564078 4 C s
40 2.535942 2 C px 27 -2.344220 1 C dyy
157 -1.878317 8 H s 35 -1.575481 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316669D+00
MO Center= -1.0D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.252761 2 C px 43 -4.206477 2 C s
10 3.497205 1 C s 109 3.047243 4 C s
11 2.395128 1 C px 105 -1.989692 4 C s
107 -1.981679 4 C py 24 1.889229 1 C dxx
127 -1.760461 5 H s 110 -1.663975 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338395D+00
MO Center= -9.0D-01, -5.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.000750 4 C s 41 3.625738 2 C py
10 -3.458676 1 C s 109 -2.951286 4 C s
107 2.752839 4 C py 64 -2.634290 3 Cl s
80 2.317907 3 Cl s 14 2.218980 1 C s
44 2.074597 2 C px 40 -2.059492 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341044D+00
MO Center= -5.6D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.020364 2 C s 39 7.323894 2 C s
109 5.616217 4 C s 14 3.323134 1 C s
105 -3.183155 4 C s 35 -3.014731 2 C s
58 -2.935829 2 C dzz 10 2.138933 1 C s
53 -1.828916 2 C dxx 11 1.795915 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385253D+00
MO Center= -8.2D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.734671 1 C s 43 -2.706977 2 C s
40 -2.633990 2 C px 39 -2.531217 2 C s
119 2.174144 4 C dxx 136 -2.078830 6 H s
11 1.872843 1 C px 101 1.863467 4 C s
122 1.523695 4 C dyy 109 1.455002 4 C s
Vector 102 Occ=0.000000D+00 E= 1.402214D+00
MO Center= -3.4D-01, -5.1D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.421531 1 C s 6 3.218111 1 C s
39 -3.217571 2 C s 43 2.932630 2 C s
24 2.798252 1 C dxx 40 2.452687 2 C px
27 2.192986 1 C dyy 146 -2.103859 7 H s
29 1.747216 1 C dzz 57 1.709781 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431331D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.419174 2 C s 146 -2.755044 7 H s
39 -2.601324 2 C s 101 2.545745 4 C s
10 -2.484906 1 C s 119 2.374989 4 C dxx
41 2.316054 2 C py 14 -2.249392 1 C s
177 -2.166827 10 H s 80 -2.153116 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.452738D+00
MO Center= -1.7D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.359057 2 C s 39 -5.731382 2 C s
109 -3.420956 4 C s 40 3.229912 2 C px
14 -3.144332 1 C s 6 2.986090 1 C s
29 2.768996 1 C dzz 24 2.679774 1 C dxx
56 2.598145 2 C dyy 35 2.406289 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479471D+00
MO Center= -4.6D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.480803 2 C s 109 -6.910688 4 C s
39 5.849961 2 C s 177 -3.792743 10 H s
14 -3.623942 1 C s 80 -2.863747 3 Cl s
28 -1.937705 1 C dyz 10 -1.665471 1 C s
40 -1.559943 2 C px 26 1.441285 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484722D+00
MO Center= 4.5D-01, -1.3D+00, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.167321 2 C s 43 -5.182252 2 C s
10 -3.659221 1 C s 109 3.340864 4 C s
137 -2.840000 6 H s 106 2.308980 4 C px
35 -2.167356 2 C s 56 -2.042001 2 C dyy
126 1.933371 5 H s 120 -1.900798 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498695D+00
MO Center= -1.0D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.648283 4 C s 109 -5.272160 4 C s
43 3.816012 2 C s 39 -3.270829 2 C s
156 3.256771 8 H s 166 -3.016512 9 H s
28 2.764340 1 C dyz 13 -2.686537 1 C pz
35 2.657229 2 C s 101 -2.586054 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510497D+00
MO Center= -3.8D-01, -7.5D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.663392 1 C s 43 -7.314344 2 C s
109 4.012481 4 C s 6 -3.949017 1 C s
29 -3.872454 1 C dzz 14 -2.866439 1 C s
166 2.816297 9 H s 24 -2.582864 1 C dxx
27 -2.586318 1 C dyy 80 2.482166 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527796D+00
MO Center= -4.3D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.184827 1 C s 43 8.693542 2 C s
39 -7.143695 2 C s 6 -4.556374 1 C s
14 -3.625358 1 C s 29 -3.524661 1 C dzz
35 3.476792 2 C s 105 3.354382 4 C s
58 3.007137 2 C dzz 156 2.929869 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577430D+00
MO Center= -3.2D-01, -6.5D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.817941 4 C s 109 -5.258466 4 C s
43 3.245138 2 C s 39 -2.790435 2 C s
14 2.748719 1 C s 26 -2.664855 1 C dxz
57 2.552179 2 C dyz 124 -2.522021 4 C dzz
166 2.370888 9 H s 122 -2.286416 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596376D+00
MO Center= -6.4D-01, -5.4D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.562371 2 C s 10 -10.116240 1 C s
43 -10.128224 2 C s 109 6.384532 4 C s
35 -4.777269 2 C s 58 -4.255588 2 C dzz
56 -4.115715 2 C dyy 53 -3.844635 2 C dxx
105 -2.953795 4 C s 157 2.613524 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619961D+00
MO Center= -6.5D-01, -3.4D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.424055 2 C s 105 -5.959617 4 C s
10 4.756499 1 C s 14 -4.261802 1 C s
176 -3.862941 10 H s 55 -3.557085 2 C dxz
26 -3.069479 1 C dxz 177 -2.830486 10 H s
80 -2.247956 3 Cl s 57 -2.220001 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.631983D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.628756 2 C s 14 9.489355 1 C s
43 -6.239992 2 C s 105 -5.917244 4 C s
35 -5.254482 2 C s 58 -4.385362 2 C dzz
6 3.635932 1 C s 176 3.444504 10 H s
56 -3.322888 2 C dyy 11 -3.225593 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729079D+00
MO Center= -2.8D-01, -7.5D-01, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.753367 3 Cl s 136 -5.268341 6 H s
109 4.640707 4 C s 119 4.463318 4 C dxx
10 4.214732 1 C s 43 -3.367480 2 C s
6 -3.299269 1 C s 27 -3.259059 1 C dyy
101 3.177288 4 C s 176 3.074231 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760873D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.922414 2 C s 14 4.571591 1 C s
80 -4.519477 3 Cl s 126 -4.373528 5 H s
6 3.601001 1 C s 54 3.499379 2 C dxy
64 3.208307 3 Cl s 101 3.199669 4 C s
123 -3.150875 4 C dyz 53 -2.889053 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829047D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.666648 3 Cl s 39 -5.959947 2 C s
80 -5.513009 3 Cl s 90 -4.441969 3 Cl dxx
93 -4.443810 3 Cl dyy 95 -4.461698 3 Cl dzz
35 3.140887 2 C s 53 2.809711 2 C dxx
58 2.529160 2 C dzz 136 2.465626 6 H s
Vector 117 Occ=0.000000D+00 E= 2.352996D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.119427 4 C s 74 -1.575211 3 Cl px
14 -1.514536 1 C s 43 -1.444994 2 C s
71 1.415799 3 Cl px 75 1.287829 3 Cl py
72 -1.154094 3 Cl py 77 0.931581 3 Cl px
78 -0.820313 3 Cl py 146 -0.702549 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370489D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.583521 2 C s 39 -2.736949 2 C s
76 1.568972 3 Cl pz 73 -1.411388 3 Cl pz
80 -1.293062 3 Cl s 74 -1.252725 3 Cl px
109 -1.198510 4 C s 14 -1.175317 1 C s
71 1.109403 3 Cl px 10 1.098549 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454390D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.617895 2 C s 39 3.051597 2 C s
14 -2.186168 1 C s 105 -1.902067 4 C s
10 -1.869860 1 C s 109 -1.503249 4 C s
85 1.154841 3 Cl dxy 6 0.850770 1 C s
46 0.786993 2 C pz 80 -0.766215 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474938D+00
MO Center= 4.2D-01, 8.6D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.148913 2 C s 105 -2.006403 4 C s
109 -1.817459 4 C s 10 1.645717 1 C s
14 1.274106 1 C s 80 -1.002280 3 Cl s
107 -0.944627 4 C py 46 0.847906 2 C pz
40 0.815605 2 C px 86 -0.814180 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485072D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.021294 3 Cl s 75 1.493004 3 Cl py
109 -1.368264 4 C s 42 1.277624 2 C pz
76 1.251983 3 Cl pz 39 1.147603 2 C s
45 -1.110654 2 C py 72 -1.113978 3 Cl py
73 -0.919457 3 Cl pz 43 -0.825215 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534534D+00
MO Center= 1.2D-01, 5.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.650148 2 C s 40 -1.494683 2 C px
10 -1.393803 1 C s 86 1.142805 3 Cl dxz
101 1.103840 4 C s 126 -1.067723 5 H s
136 -1.070338 6 H s 156 1.070606 8 H s
43 0.940998 2 C s 92 -0.923465 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581790D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.080160 2 C s 14 2.966230 1 C s
43 -2.952136 2 C s 109 1.696298 4 C s
46 1.207522 2 C pz 41 -1.189005 2 C py
105 -1.033290 4 C s 80 -0.995137 3 Cl s
177 0.918812 10 H s 178 0.875734 10 H s
Vector 124 Occ=0.000000D+00 E= 2.643911D+00
MO Center= -9.9D-01, -2.2D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.897370 2 C s 176 2.680977 10 H s
146 -2.643527 7 H s 39 -2.517630 2 C s
109 -2.449897 4 C s 156 2.222752 8 H s
13 -1.835796 1 C pz 42 1.718573 2 C pz
136 -1.432329 6 H s 14 -1.200660 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732230D+00
MO Center= 1.1D-01, 2.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.823200 3 Cl s 43 3.578279 2 C s
39 2.852177 2 C s 14 -2.178429 1 C s
136 2.109754 6 H s 166 -1.717375 9 H s
42 1.324188 2 C pz 94 -1.307904 3 Cl dyz
90 1.185274 3 Cl dxx 88 1.056944 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748072D+00
MO Center= -1.4D-01, -3.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.036944 3 Cl s 109 4.065573 4 C s
43 -2.772994 2 C s 166 -2.704145 9 H s
136 2.414590 6 H s 39 -2.078717 2 C s
41 -1.674046 2 C py 63 -1.537884 3 Cl s
45 1.427482 2 C py 90 -1.382776 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772022D+00
MO Center= 2.2D-01, -1.4D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.744859 5 H s 109 2.181358 4 C s
128 -1.440948 5 H s 14 1.429537 1 C s
43 -1.421241 2 C s 101 -1.350812 4 C s
108 -1.337680 4 C pz 125 -1.227287 5 H s
110 -1.050743 4 C px 44 1.012151 2 C px
Vector 128 Occ=0.000000D+00 E= 2.842544D+00
MO Center= -2.3D-01, -7.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.268635 7 H s 10 2.253275 1 C s
14 -2.066882 1 C s 136 2.060258 6 H s
43 1.364089 2 C s 101 -1.335673 4 C s
39 -1.266297 2 C s 12 1.226274 1 C py
156 -0.986362 8 H s 119 -0.916456 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.868345D+00
MO Center= 2.7D-01, -9.8D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.621654 2 C s 176 2.406776 10 H s
136 2.238913 6 H s 126 -2.074733 5 H s
106 -1.805442 4 C px 146 -1.742921 7 H s
110 1.486198 4 C px 12 1.461810 1 C py
166 1.427196 9 H s 109 -1.293108 4 C s
Vector 130 Occ=0.000000D+00 E= 2.930125D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.522200 10 H s 42 2.117745 2 C pz
156 -1.760820 8 H s 136 -1.730855 6 H s
41 -1.563142 2 C py 35 -1.496711 2 C s
178 -1.451404 10 H s 106 1.442567 4 C px
46 -1.385359 2 C pz 146 1.359127 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972656D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.589654 1 C s 43 -5.313231 2 C s
166 3.025106 9 H s 156 2.671071 8 H s
136 2.224841 6 H s 10 -2.108173 1 C s
101 -2.023992 4 C s 6 -1.825674 1 C s
109 1.691904 4 C s 126 1.643751 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036983D+00
MO Center= -4.3D-01, -7.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.608493 8 H s 10 2.444690 1 C s
126 2.106685 5 H s 105 -1.509613 4 C s
166 -1.284378 9 H s 106 1.166862 4 C px
123 0.975872 4 C dyz 36 0.874202 2 C px
43 0.872897 2 C s 164 0.861544 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138748D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.495129 7 H s 136 1.889017 6 H s
105 -1.678434 4 C s 43 -1.476041 2 C s
109 1.471003 4 C s 12 -1.284008 1 C py
10 -1.043567 1 C s 176 -0.822072 10 H s
120 0.802750 4 C dxy 126 0.791576 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201294D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.097102 9 H s 43 1.945723 2 C s
176 1.400750 10 H s 28 1.230640 1 C dyz
42 1.212263 2 C pz 13 -1.152793 1 C pz
156 1.075686 8 H s 40 -0.930567 2 C px
80 -0.896309 3 Cl s 26 0.858272 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238735D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.636673 2 C s 109 -1.913534 4 C s
156 1.740477 8 H s 39 -1.710172 2 C s
14 -1.546940 1 C s 146 -1.292274 7 H s
26 1.120390 1 C dxz 40 0.847208 2 C px
176 -0.845083 10 H s 20 -0.818276 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.273107D+00
MO Center= 2.1D-01, -1.4D+00, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.157208 5 H s 105 -1.912168 4 C s
43 1.355060 2 C s 121 1.266611 4 C dxz
123 1.122374 4 C dyz 166 1.057390 9 H s
156 1.038212 8 H s 10 -1.007147 1 C s
115 -0.962103 4 C dxz 146 0.938004 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290712D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.620685 1 C s 39 -1.760287 2 C s
40 1.559599 2 C px 120 -1.497669 4 C dxy
109 1.482686 4 C s 166 -1.301304 9 H s
114 1.007966 4 C dxy 106 -0.898633 4 C px
53 0.843567 2 C dxx 177 -0.841296 10 H s
Vector 138 Occ=0.000000D+00 E= 3.345920D+00
MO Center= 2.5D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.289431 2 C s 109 -1.883143 4 C s
42 -1.648524 2 C pz 39 -1.620273 2 C s
35 1.601932 2 C s 80 -1.505229 3 Cl s
64 1.453765 3 Cl s 41 -1.417369 2 C py
156 1.408550 8 H s 123 1.240069 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399257D+00
MO Center= -1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.049752 4 C s 10 -3.057925 1 C s
41 1.474785 2 C py 6 1.320757 1 C s
137 1.277227 6 H s 120 -1.236971 4 C dxy
29 1.190082 1 C dzz 106 -1.164633 4 C px
39 -1.120662 2 C s 107 1.093328 4 C py
Vector 140 Occ=0.000000D+00 E= 3.418871D+00
MO Center= -7.1D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.415856 1 C s 39 -3.108002 2 C s
43 -3.118873 2 C s 11 2.520811 1 C px
126 -2.215369 5 H s 40 2.142599 2 C px
109 2.056247 4 C s 6 -1.715433 1 C s
101 1.665703 4 C s 146 1.555302 7 H s
Vector 141 Occ=0.000000D+00 E= 3.452358D+00
MO Center= 1.6D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.655983 2 C s 6 1.598991 1 C s
35 -1.557761 2 C s 156 -1.553088 8 H s
146 -1.439718 7 H s 109 1.342576 4 C s
53 -1.306652 2 C dxx 57 1.263458 2 C dyz
27 1.231554 1 C dyy 39 1.154767 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508336D+00
MO Center= -6.8D-01, -5.8D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821232 2 C s 109 -2.114207 4 C s
136 -1.974573 6 H s 42 -1.870915 2 C pz
101 1.825218 4 C s 41 1.768944 2 C py
176 -1.496559 10 H s 119 1.307341 4 C dxx
126 -1.222731 5 H s 11 -1.141820 1 C px
Vector 143 Occ=0.000000D+00 E= 3.523478D+00
MO Center= -3.4D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.297287 2 C s 10 -2.623007 1 C s
40 -2.471136 2 C px 11 -1.821320 1 C px
105 -1.813973 4 C s 101 1.733819 4 C s
43 -1.442790 2 C s 14 1.384329 1 C s
126 -1.369882 5 H s 26 -1.244634 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.535592D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.860649 2 C py 43 1.757633 2 C s
10 1.741474 1 C s 39 -1.588288 2 C s
25 -1.524762 1 C dxy 12 -1.430407 1 C py
28 1.295416 1 C dyz 11 1.204722 1 C px
42 1.178687 2 C pz 13 -1.112567 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.556122D+00
MO Center= -6.2D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.668437 4 C s 109 -1.959041 4 C s
156 -1.888005 8 H s 57 -1.820854 2 C dyz
176 -1.825826 10 H s 40 -1.777437 2 C px
10 -1.745083 1 C s 107 1.493169 4 C py
9 1.475447 1 C pz 39 -1.437192 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586302D+00
MO Center= -4.0D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.969703 2 C s 109 2.778228 4 C s
105 -2.378938 4 C s 43 -2.329618 2 C s
42 1.867529 2 C pz 41 -1.699216 2 C py
176 1.561687 10 H s 106 1.526715 4 C px
58 -1.270065 2 C dzz 45 1.257298 2 C py
Vector 147 Occ=0.000000D+00 E= 3.630818D+00
MO Center= -4.8D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.137239 4 C s 39 3.055496 2 C s
54 -2.481164 2 C dxy 43 2.257707 2 C s
55 2.201346 2 C dxz 107 -2.173285 4 C py
25 -1.424343 1 C dxy 103 -1.335019 4 C py
80 -1.281942 3 Cl s 14 -1.252378 1 C s
Vector 148 Occ=0.000000D+00 E= 3.659972D+00
MO Center= -4.1D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.593925 2 C s 176 -3.456978 10 H s
6 3.128711 1 C s 156 -2.838283 8 H s
14 -2.456053 1 C s 166 -2.373120 9 H s
35 2.140334 2 C s 29 2.093520 1 C dzz
40 1.952925 2 C px 56 1.832517 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689355D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.019848 8 H s 9 2.912387 1 C pz
166 2.675404 9 H s 13 2.306176 1 C pz
28 -2.295362 1 C dyz 43 2.154648 2 C s
57 2.050779 2 C dyz 176 2.006472 10 H s
146 1.757726 7 H s 27 -1.650873 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.708641D+00
MO Center= -6.2D-01, -4.7D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.980793 2 C s 126 -2.862306 5 H s
146 2.674080 7 H s 8 -2.346162 1 C py
109 -2.249130 4 C s 166 -2.195389 9 H s
101 1.907354 4 C s 25 1.658351 1 C dxy
136 -1.657163 6 H s 12 -1.493966 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726323D+00
MO Center= -4.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.972927 2 C s 14 -3.089051 1 C s
109 -2.829485 4 C s 136 -2.552862 6 H s
101 2.446759 4 C s 176 -2.241026 10 H s
119 2.198140 4 C dxx 146 -2.031090 7 H s
58 1.967223 2 C dzz 12 1.729092 1 C py
Vector 152 Occ=0.000000D+00 E= 3.800283D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.711583 7 H s 120 -1.559407 4 C dxy
54 -1.522698 2 C dxy 136 -1.502530 6 H s
102 1.401925 4 C px 126 1.180199 5 H s
123 1.128981 4 C dyz 119 1.062891 4 C dxx
8 -1.025779 1 C py 27 -0.819906 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.839957D+00
MO Center= -6.6D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.334139 6 H s 102 2.213758 4 C px
120 -1.931912 4 C dxy 146 1.689636 7 H s
39 -1.659973 2 C s 123 1.613406 4 C dyz
126 1.542610 5 H s 119 1.390586 4 C dxx
109 -1.246968 4 C s 104 -1.090926 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.934661D+00
MO Center= -3.8D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.956542 2 C s 109 -0.829943 4 C s
25 -0.786377 1 C dxy 176 -0.782714 10 H s
129 0.577897 5 H px 136 0.550219 6 H s
102 -0.539141 4 C px 8 0.534215 1 C py
132 -0.512995 5 H px 106 0.505112 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964308D+00
MO Center= 4.1D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.767949 1 C s 43 -2.646048 2 C s
15 0.871979 1 C px 105 0.852287 4 C s
44 0.813995 2 C px 11 -0.654547 1 C px
136 -0.656405 6 H s 140 0.623612 6 H py
57 0.582484 2 C dyz 143 -0.582682 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974955D+00
MO Center= 8.1D-01, -1.8D+00, -2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.120752 2 C s 39 1.681803 2 C s
10 -0.993215 1 C s 80 -0.974844 3 Cl s
141 0.888276 6 H pz 109 -0.846801 4 C s
64 -0.823084 3 Cl s 144 -0.789321 6 H pz
108 0.733774 4 C pz 14 -0.659486 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983333D+00
MO Center= -6.1D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.765523 1 C s 109 -1.574083 4 C s
43 1.526794 2 C s 46 1.351974 2 C pz
11 -1.317759 1 C px 136 -1.299297 6 H s
80 -1.228726 3 Cl s 39 -1.217073 2 C s
110 1.115783 4 C px 176 1.086348 10 H s
Vector 158 Occ=0.000000D+00 E= 4.038444D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.224853 2 C s 136 1.229407 6 H s
42 1.191076 2 C pz 176 1.061274 10 H s
119 -0.897142 4 C dxx 105 -0.886421 4 C s
64 -0.876339 3 Cl s 35 -0.852363 2 C s
177 0.849115 10 H s 40 -0.756469 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058426D+00
MO Center= -1.1D+00, -5.2D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.342806 1 C s 43 -1.919934 2 C s
11 -1.259042 1 C px 44 0.989895 2 C px
39 -0.925287 2 C s 105 0.895013 4 C s
126 -0.897868 5 H s 147 -0.890460 7 H s
6 0.874537 1 C s 146 -0.834072 7 H s
Vector 160 Occ=0.000000D+00 E= 4.096890D+00
MO Center= -2.7D-01, -1.9D-01, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.000776 2 C s 43 -1.661457 2 C s
105 -1.555367 4 C s 41 -1.470585 2 C py
14 1.108716 1 C s 40 -1.053657 2 C px
64 0.898070 3 Cl s 166 -0.709875 9 H s
136 0.704844 6 H s 35 -0.675888 2 C s
Vector 161 Occ=0.000000D+00 E= 4.104241D+00
MO Center= -3.6D-01, -8.9D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.112147 2 C s 105 -1.528871 4 C s
107 -1.195304 4 C py 101 1.028271 4 C s
13 0.887424 1 C pz 119 0.751975 4 C dxx
14 0.706687 1 C s 35 -0.677592 2 C s
157 -0.674239 8 H s 151 0.613125 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136164D+00
MO Center= -2.9D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.063019 4 C s 41 1.329754 2 C py
42 -1.117706 2 C pz 39 -0.941758 2 C s
107 0.923755 4 C py 182 0.921788 10 H px
10 -0.911791 1 C s 179 -0.894739 10 H px
43 -0.838021 2 C s 40 -0.833172 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148846D+00
MO Center= -1.4D+00, -2.5D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.954703 2 C py 12 0.949875 1 C py
13 0.903662 1 C pz 10 0.891847 1 C s
28 0.801877 1 C dyz 160 0.773111 8 H py
163 -0.774754 8 H py 40 0.768136 2 C px
151 0.658616 7 H pz 154 -0.654192 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.178503D+00
MO Center= -7.8D-01, -1.1D+00, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.183751 2 C s 105 -1.832224 4 C s
10 -1.375420 1 C s 107 -1.367286 4 C py
12 1.076710 1 C py 106 1.009488 4 C px
136 -0.890705 6 H s 41 -0.863332 2 C py
119 0.843004 4 C dxx 35 -0.698531 2 C s
Vector 165 Occ=0.000000D+00 E= 4.257768D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.812146 2 C s 105 -3.006178 4 C s
136 1.909325 6 H s 126 1.864002 5 H s
121 1.736513 4 C dxz 43 1.554530 2 C s
103 1.474347 4 C py 10 -1.278602 1 C s
11 -1.196720 1 C px 37 1.104782 2 C py
Vector 166 Occ=0.000000D+00 E= 4.289297D+00
MO Center= -1.5D+00, -4.3D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.549718 2 C s 10 1.984796 1 C s
64 -1.780464 3 Cl s 109 -1.788119 4 C s
14 1.722523 1 C s 136 1.337550 6 H s
40 -1.258026 2 C px 39 1.148546 2 C s
119 -1.124366 4 C dxx 7 -1.099502 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533504D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.424632 2 C s 80 -3.027981 3 Cl s
14 2.149600 1 C s 109 -1.612475 4 C s
177 -1.299448 10 H s 64 1.209487 3 Cl s
6 0.976813 1 C s 46 0.973690 2 C pz
157 -0.899565 8 H s 137 -0.842316 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604689D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.298071 3 Cl s 63 6.879943 3 Cl s
90 -4.371892 3 Cl dxx 93 -4.330097 3 Cl dyy
95 -4.306811 3 Cl dzz 62 -3.725015 3 Cl s
109 3.453380 4 C s 84 -3.237700 3 Cl dxx
87 -3.239568 3 Cl dyy 89 -3.249080 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804125D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553571 2 C px 43 -1.379065 2 C s
7 1.334211 1 C px 103 -1.209286 4 C py
40 1.142908 2 C px 64 -1.069462 3 Cl s
80 0.954577 3 Cl s 37 -0.948241 2 C py
6 0.897766 1 C s 24 0.897279 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918599D+00
MO Center= 4.8D-01, -1.7D+00, -3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.260234 2 C s 110 1.017061 4 C px
127 1.020172 5 H s 137 -0.979671 6 H s
102 -0.970314 4 C px 114 0.897920 4 C dxy
14 -0.875761 1 C s 104 0.825793 4 C pz
109 -0.799385 4 C s 139 -0.734902 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961804D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.633692 2 C s 14 -1.792629 1 C s
177 -1.198697 10 H s 37 -1.041320 2 C py
56 0.992230 2 C dyy 109 -0.937470 4 C s
38 0.931354 2 C pz 103 -0.907613 4 C py
178 -0.900537 10 H s 101 -0.860952 4 C s
Vector 172 Occ=0.000000D+00 E= 5.029584D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.388723 1 C pz 166 1.300968 9 H s
22 -1.201356 1 C dyz 64 -1.021466 3 Cl s
55 0.952237 2 C dxz 126 -0.937019 5 H s
80 0.843342 3 Cl s 176 0.836665 10 H s
20 -0.804755 1 C dxz 8 0.753280 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046349D+00
MO Center= -1.6D+00, -3.4D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.830543 2 C s 109 -2.439566 4 C s
8 1.400763 1 C py 146 -1.257242 7 H s
54 1.074688 2 C dxy 39 -1.027425 2 C s
150 0.902326 7 H py 19 -0.840962 1 C dxy
14 -0.813359 1 C s 9 -0.772341 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662433D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354645 4 C s 105 5.085894 4 C s
39 4.570953 2 C s 43 -3.372259 2 C s
113 -2.888361 4 C dxx 116 -2.891280 4 C dyy
118 -2.884487 4 C dzz 35 2.524200 2 C s
119 -2.107450 4 C dxx 124 -2.075118 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785673D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.751638 2 C s 6 4.807050 1 C s
10 4.066641 1 C s 35 3.930617 2 C s
105 -3.530009 4 C s 43 -3.175429 2 C s
18 -2.227986 1 C dxx 47 -2.225196 2 C dxx
21 -2.192746 1 C dyy 23 -2.198013 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.821885D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.594309 1 C s 39 -6.240941 2 C s
6 4.484236 1 C s 35 -3.303606 2 C s
105 3.128322 4 C s 21 -2.375195 1 C dyy
23 -2.374307 1 C dzz 18 -2.302899 1 C dxx
29 -2.110505 1 C dzz 27 -2.092471 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441422D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024917 3 Cl s 63 4.806583 3 Cl s
61 -3.154023 3 Cl s 84 -2.580337 3 Cl dxx
87 -2.582789 3 Cl dyy 89 -2.582491 3 Cl dzz
90 -2.009429 3 Cl dxx 93 -1.995490 3 Cl dyy
95 -1.996410 3 Cl dzz 80 -1.478035 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613400D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.568769 3 Cl pz 67 2.546754 3 Cl pz
69 -2.314141 3 Cl py 66 -2.294219 3 Cl py
43 1.841597 2 C s 73 -1.830574 3 Cl pz
72 1.647118 3 Cl py 109 -1.184693 4 C s
76 1.002136 3 Cl pz 75 -0.900261 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615548D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248196 3 Cl px 65 3.220837 3 Cl px
71 -2.315886 3 Cl px 74 1.268781 3 Cl px
69 -0.852148 3 Cl py 66 -0.845125 3 Cl py
70 -0.831400 3 Cl pz 67 -0.824542 3 Cl pz
72 0.609397 3 Cl py 73 0.594674 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.722116D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.499107 3 Cl py 69 2.495405 3 Cl py
67 2.227634 3 Cl pz 70 2.224187 3 Cl pz
39 1.985158 2 C s 72 -1.939641 3 Cl py
73 -1.731391 3 Cl pz 43 -1.413513 2 C s
75 1.403397 3 Cl py 76 1.260120 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457233D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.163245 4 C s 101 5.681322 4 C s
39 5.079867 2 C s 97 -4.054079 4 C s
43 -3.412018 2 C s 116 -2.457136 4 C dyy
118 -2.450898 4 C dzz 113 -2.424200 4 C dxx
96 2.305410 4 C s 14 2.241627 1 C s
Vector 182 Occ=0.000000D+00 E= 3.495994D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.235941 1 C s 6 5.423908 1 C s
39 4.355809 2 C s 2 -4.067973 1 C s
105 -3.084876 4 C s 18 -2.488696 1 C dxx
24 -2.482252 1 C dxx 21 -2.455223 1 C dyy
23 -2.465199 1 C dzz 27 -2.386105 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535277D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.246901 2 C s 10 -5.701490 1 C s
105 -4.513933 4 C s 35 3.966574 2 C s
31 -3.833910 2 C s 43 -3.655545 2 C s
58 -2.958262 2 C dzz 56 -2.840333 2 C dyy
53 -2.823317 2 C dxx 109 2.654811 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764395 3 Cl s
59 -1.555375 3 Cl s 64 1.153588 3 Cl s
63 1.091561 3 Cl s 62 0.778577 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619897 3 Cl dyy
89 -0.619794 3 Cl dzz 90 -0.455916 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026515D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061650D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072349 2 C s 43 -0.026673 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056312D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052636 4 C s 101 0.034198 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054747D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566354 1 C s 2 0.453586 1 C s
10 0.052662 1 C s 6 0.030917 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794188D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615772 3 Cl s 61 0.498196 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025679 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517417D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.899975 3 Cl pz 66 0.731585 3 Cl py
65 0.433210 3 Cl px 70 0.243952 3 Cl pz
69 0.198317 3 Cl py 68 0.117429 3 Cl px
73 0.033621 3 Cl pz 72 0.027703 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512638D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933808 3 Cl px 67 -0.734844 3 Cl pz
66 0.351046 3 Cl py 68 0.253024 3 Cl px
70 -0.199109 3 Cl pz 69 0.095121 3 Cl py
71 0.033676 3 Cl px 73 -0.026528 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512342D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935594 3 Cl py 65 -0.689505 3 Cl px
67 -0.429235 3 Cl pz 69 0.253506 3 Cl py
68 -0.186822 3 Cl px 70 -0.116298 3 Cl pz
72 0.034105 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564702D-01
MO Center= 4.3D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428193 3 Cl s 35 0.321022 2 C s
62 -0.250685 3 Cl s 6 0.160792 1 C s
64 0.143735 3 Cl s 61 -0.130768 3 Cl s
101 0.129131 4 C s 31 -0.110966 2 C s
80 0.095322 3 Cl s 105 0.074189 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472640D-01
MO Center= -2.4D-01, 1.6D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486750 3 Cl s 62 -0.284788 3 Cl s
6 -0.271299 1 C s 64 0.200841 3 Cl s
35 -0.173777 2 C s 61 -0.148585 3 Cl s
101 -0.124379 4 C s 2 0.095925 1 C s
80 0.087481 3 Cl s 10 -0.078440 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745326D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321057 4 C s 6 0.299165 1 C s
105 -0.152237 4 C s 35 -0.122412 2 C s
10 0.119491 1 C s 97 0.117695 4 C s
63 0.110431 3 Cl s 2 -0.105803 1 C s
36 -0.098221 2 C px 96 0.077656 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626789D-01
MO Center= 7.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306269 2 C s 101 -0.233738 4 C s
63 -0.142288 3 Cl s 6 -0.131320 1 C s
105 -0.120080 4 C s 176 0.115414 10 H s
126 -0.110799 5 H s 175 0.109818 10 H s
31 -0.094297 2 C s 125 -0.093306 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568134D-01
MO Center= -5.5D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221220 2 C s 136 0.166107 6 H s
102 0.163690 4 C px 38 -0.150572 2 C pz
98 0.119007 4 C px 135 0.116422 6 H s
9 -0.109059 1 C pz 42 -0.107810 2 C pz
176 0.099630 10 H s 34 -0.098503 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174050D-01
MO Center= -7.8D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192963 1 C py 166 -0.166853 9 H s
37 0.157895 2 C py 4 0.131906 1 C py
64 -0.124265 3 Cl s 74 -0.123902 3 Cl px
165 -0.123542 9 H s 76 -0.121628 3 Cl pz
12 0.120822 1 C py 9 0.106626 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.015154D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176288 5 H s 156 -0.149177 8 H s
36 -0.146187 2 C px 103 -0.145526 4 C py
9 -0.139878 1 C pz 7 0.124652 1 C px
125 0.124986 5 H s 75 0.118942 3 Cl py
38 -0.105512 2 C pz 155 -0.104779 8 H s
Vector 16 Occ=1.000000D+00 E=-4.485978D-01
MO Center= -2.1D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200052 2 C px 7 0.185098 1 C px
40 -0.158854 2 C px 102 0.156591 4 C px
136 0.153232 6 H s 32 -0.128813 2 C px
106 0.125935 4 C px 3 0.123481 1 C px
146 -0.119542 7 H s 75 0.116419 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444438D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168965 8 H s 43 -0.155289 2 C s
8 0.153834 1 C py 9 -0.145257 1 C pz
37 -0.137492 2 C py 76 0.137472 3 Cl pz
146 0.135466 7 H s 155 -0.124893 8 H s
12 0.124197 1 C py 176 -0.118943 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251063D-01
MO Center= -4.1D-01, 1.3D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245308 3 Cl py 76 0.197184 3 Cl pz
66 -0.156760 3 Cl py 166 -0.156112 9 H s
38 -0.143654 2 C pz 64 0.133325 3 Cl s
42 -0.131414 2 C pz 37 -0.129918 2 C py
9 0.127936 1 C pz 67 -0.126132 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587938D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336278 3 Cl py 74 0.306395 3 Cl px
76 0.280596 3 Cl pz 78 -0.237383 3 Cl py
77 0.214093 3 Cl px 66 0.206082 3 Cl py
43 -0.203823 2 C s 79 0.192790 3 Cl pz
65 -0.188006 3 Cl px 67 -0.172575 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556405D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421300 3 Cl px 76 -0.295727 3 Cl pz
77 0.293620 3 Cl px 65 -0.258659 3 Cl px
79 -0.210055 3 Cl pz 71 0.196755 3 Cl px
67 0.181129 3 Cl pz 73 -0.137666 3 Cl pz
75 0.134431 3 Cl py 176 -0.130482 10 H s
Vector 21 Occ=0.000000D+00 E=-5.746593D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.792087 2 C s 109 -0.761126 4 C s
80 -0.698694 3 Cl s 105 -0.569609 4 C s
46 0.442690 2 C pz 110 0.337669 4 C px
108 0.328322 4 C pz 39 0.325885 2 C s
127 0.219692 5 H s 112 0.218009 4 C pz
Vector 22 Occ=0.000000D+00 E=-9.338053D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.802246 1 C s 43 -2.158563 2 C s
109 1.831118 4 C s 178 -1.342858 10 H s
168 -1.256735 9 H s 148 -1.041898 7 H s
44 0.854213 2 C px 138 -0.808386 6 H s
158 -0.799735 8 H s 46 -0.773152 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.611226D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.258024 2 C s 14 -4.280671 1 C s
178 -3.122022 10 H s 158 1.717227 8 H s
128 1.525240 5 H s 138 -1.028291 6 H s
45 0.732599 2 C py 46 -0.677496 2 C pz
168 0.676170 9 H s 109 -0.601564 4 C s
Vector 24 Occ=0.000000D+00 E= 1.873974D-02
MO Center= 7.1D-02, -1.3D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.290029 1 C s 138 2.505223 6 H s
148 -2.124468 7 H s 43 -1.914251 2 C s
128 1.439581 5 H s 109 -1.303176 4 C s
178 -1.031485 10 H s 110 -0.974290 4 C px
46 -0.873982 2 C pz 16 0.621864 1 C py
Vector 25 Occ=0.000000D+00 E= 3.304689D-02
MO Center= -1.7D+00, -8.5D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.996210 9 H s 148 -2.132655 7 H s
43 2.107766 2 C s 158 -2.104534 8 H s
80 -1.509960 3 Cl s 109 1.226002 4 C s
17 1.004431 1 C pz 16 0.967170 1 C py
45 0.704505 2 C py 178 -0.436445 10 H s
Vector 26 Occ=0.000000D+00 E= 4.236451D-02
MO Center= -9.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.147967 2 C s 138 4.481518 6 H s
14 -4.304486 1 C s 109 -4.129652 4 C s
178 -3.756834 10 H s 128 -3.427448 5 H s
148 2.531266 7 H s 110 -1.891177 4 C px
112 1.574611 4 C pz 111 -1.544454 4 C py
Vector 27 Occ=0.000000D+00 E= 5.079396D-02
MO Center= -1.1D+00, -9.0D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.517394 5 H s 158 -4.408428 8 H s
43 4.251561 2 C s 109 -4.153917 4 C s
148 4.003452 7 H s 138 -3.611950 6 H s
110 3.068282 4 C px 16 -2.065296 1 C py
46 1.565561 2 C pz 168 -1.206484 9 H s
Vector 28 Occ=0.000000D+00 E= 5.271828D-02
MO Center= 4.0D-01, 8.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.336586 1 C s 109 4.354873 4 C s
43 -4.117278 2 C s 80 -3.667371 3 Cl s
45 2.186292 2 C py 46 1.950436 2 C pz
44 1.573298 2 C px 82 1.575351 3 Cl py
83 1.352367 3 Cl pz 168 -1.331146 9 H s
Vector 29 Occ=0.000000D+00 E= 7.345025D-02
MO Center= 3.0D-01, -4.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552042 2 C s 109 -12.053783 4 C s
14 -8.468172 1 C s 46 3.890623 2 C pz
178 3.790980 10 H s 168 -3.488112 9 H s
15 -3.216612 1 C px 45 -2.752769 2 C py
111 -2.684606 4 C py 44 -2.442681 2 C px
Vector 30 Occ=0.000000D+00 E= 8.320763D-02
MO Center= -3.0D-01, -4.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.258538 3 Cl s 45 -3.655367 2 C py
158 2.547038 8 H s 128 -1.824557 5 H s
46 -1.703564 2 C pz 109 -1.668081 4 C s
111 -1.548494 4 C py 16 1.463861 1 C py
43 -1.367668 2 C s 15 1.184197 1 C px
Vector 31 Occ=0.000000D+00 E= 8.935390D-02
MO Center= -2.5D-01, -5.7D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.792967 2 C s 14 -12.755238 1 C s
109 -11.030507 4 C s 44 -4.098999 2 C px
15 -3.959522 1 C px 45 -3.541247 2 C py
178 3.167454 10 H s 46 3.071592 2 C pz
110 3.074502 4 C px 80 -2.760930 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.081888D-01
MO Center= -4.0D-01, -4.7D-02, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.278289 2 C s 109 -9.866618 4 C s
45 -4.945953 2 C py 158 -3.562898 8 H s
168 3.085333 9 H s 17 2.909674 1 C pz
44 2.421378 2 C px 138 -2.278312 6 H s
128 2.188240 5 H s 16 1.695708 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102484D-01
MO Center= 3.1D-01, -4.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.681668 2 C s 128 -4.183662 5 H s
14 -3.347421 1 C s 111 -3.142005 4 C py
112 1.928505 4 C pz 109 1.849290 4 C s
44 -1.501312 2 C px 148 -1.493213 7 H s
138 -1.483742 6 H s 168 1.399422 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146791D-01
MO Center= -5.8D-01, -8.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.599557 4 C s 43 -7.759228 2 C s
14 -7.475751 1 C s 44 -7.113817 2 C px
46 -4.887637 2 C pz 15 -4.700068 1 C px
111 4.204135 4 C py 80 4.172870 3 Cl s
45 3.648599 2 C py 168 -3.009177 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279652D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.849479 4 C s 14 -9.452324 1 C s
45 6.453084 2 C py 16 -3.242552 1 C py
158 -3.213185 8 H s 46 -3.103627 2 C pz
44 -3.055469 2 C px 15 -2.968343 1 C px
111 2.657583 4 C py 17 2.192987 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306626D-01
MO Center= 2.7D-01, -3.6D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.793217 1 C s 44 12.046004 2 C px
43 -10.295369 2 C s 111 -5.814879 4 C py
109 -5.766332 4 C s 128 -5.784495 5 H s
15 5.573638 1 C px 112 3.107918 4 C pz
110 -2.662941 4 C px 148 -1.507162 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361787D-01
MO Center= -3.2D-01, 1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.105154 2 C s 80 -9.398539 3 Cl s
14 -6.434565 1 C s 46 5.167586 2 C pz
109 -4.992712 4 C s 15 -4.409558 1 C px
148 -3.204948 7 H s 17 -3.134367 1 C pz
178 -2.713600 10 H s 45 2.690317 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386936D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.768775 1 C s 43 -9.441852 2 C s
44 5.233611 2 C px 109 -4.294257 4 C s
46 -3.576107 2 C pz 80 3.384534 3 Cl s
45 -3.330441 2 C py 168 -2.919214 9 H s
112 2.576666 4 C pz 15 2.519716 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481122D-01
MO Center= 4.9D-03, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.139065 2 C s 110 5.607983 4 C px
109 -5.398679 4 C s 138 -5.328466 6 H s
178 -4.857231 10 H s 148 3.709087 7 H s
15 3.433652 1 C px 158 2.889073 8 H s
44 2.497755 2 C px 16 -2.436429 1 C py
Vector 40 Occ=0.000000D+00 E= 1.513637D-01
MO Center= 3.4D-01, -1.0D+00, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.323937 2 C pz 178 5.591876 10 H s
138 -5.195813 6 H s 17 -4.117425 1 C pz
109 3.954035 4 C s 158 3.538970 8 H s
80 -3.349645 3 Cl s 110 3.075708 4 C px
43 -2.774734 2 C s 105 -2.704844 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599859D-01
MO Center= -4.8D-01, 7.3D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.989730 4 C s 43 -16.304717 2 C s
14 -7.222560 1 C s 148 -6.079086 7 H s
111 5.483358 4 C py 16 4.689620 1 C py
44 -4.193799 2 C px 45 3.324392 2 C py
80 3.084742 3 Cl s 110 -3.099036 4 C px
Vector 42 Occ=0.000000D+00 E= 1.665281D-01
MO Center= -1.2D-01, -9.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.761376 2 C s 14 -18.614049 1 C s
138 9.353734 6 H s 128 -8.406591 5 H s
109 -8.312182 4 C s 110 -7.921293 4 C px
112 5.974452 4 C pz 178 -5.837504 10 H s
158 3.934691 8 H s 46 -3.699232 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.827637D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.302768 2 C s 109 -26.789570 4 C s
14 -24.147650 1 C s 44 -8.484290 2 C px
46 7.942964 2 C pz 110 7.765526 4 C px
80 -6.770188 3 Cl s 45 -5.404685 2 C py
148 4.971281 7 H s 158 -4.740512 8 H s
Vector 44 Occ=0.000000D+00 E= 1.870694D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.274846 4 C s 80 -7.609162 3 Cl s
168 7.366019 9 H s 14 -6.904130 1 C s
43 4.564194 2 C s 45 4.091842 2 C py
16 3.945820 1 C py 17 3.628012 1 C pz
148 -3.631905 7 H s 105 -3.506602 4 C s
Vector 45 Occ=0.000000D+00 E= 2.173744D-01
MO Center= -9.5D-01, -2.7D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.733018 4 C s 43 -7.009533 2 C s
45 5.260861 2 C py 178 -4.444860 10 H s
46 -3.988461 2 C pz 14 3.716195 1 C s
111 2.703377 4 C py 147 -2.620963 7 H s
158 -2.398010 8 H s 177 -2.158347 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325332D-01
MO Center= -6.9D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.901506 1 C s 43 -13.681452 2 C s
44 7.761806 2 C px 15 4.179031 1 C px
127 -3.550685 5 H s 110 -2.740753 4 C px
105 2.535016 4 C s 112 1.974450 4 C pz
167 -1.700195 9 H s 128 -1.675839 5 H s
Vector 47 Occ=0.000000D+00 E= 2.394654D-01
MO Center= -6.7D-01, -6.3D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.920728 4 C s 43 -14.935917 2 C s
80 -12.129466 3 Cl s 45 9.305738 2 C py
14 4.990290 1 C s 111 4.663650 4 C py
110 -4.513864 4 C px 64 3.056305 3 Cl s
147 -2.980616 7 H s 167 2.924649 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505424D-01
MO Center= 1.6D-01, -3.2D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.256585 2 C s 80 -20.248647 3 Cl s
14 -10.084439 1 C s 46 8.166682 2 C pz
82 4.410752 3 Cl py 109 -3.980139 4 C s
110 3.640960 4 C px 137 -3.651549 6 H s
83 3.622303 3 Cl pz 10 -3.163117 1 C s
Vector 49 Occ=0.000000D+00 E= 2.892273D-01
MO Center= 2.8D-01, -6.6D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.246537 2 C s 14 -12.652308 1 C s
109 -12.247850 4 C s 177 -5.154996 10 H s
44 5.128909 2 C px 178 -4.749746 10 H s
110 -4.686844 4 C px 111 -4.073599 4 C py
112 4.062790 4 C pz 138 3.813495 6 H s
Vector 50 Occ=0.000000D+00 E= 2.997266D-01
MO Center= -8.0D-01, -5.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.191569 1 C s 10 8.902490 1 C s
39 -7.633289 2 C s 43 -7.582484 2 C s
109 4.429626 4 C s 147 -4.097676 7 H s
148 -3.933045 7 H s 80 -3.279004 3 Cl s
157 -3.246610 8 H s 127 -3.215123 5 H s
Vector 51 Occ=0.000000D+00 E= 3.124954D-01
MO Center= 4.2D-02, -6.8D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.558397 1 C s 109 -8.264186 4 C s
110 6.141674 4 C px 39 -6.085296 2 C s
46 5.858864 2 C pz 105 5.032459 4 C s
15 4.484464 1 C px 138 -4.480124 6 H s
45 -4.195454 2 C py 43 -3.963913 2 C s
Vector 52 Occ=0.000000D+00 E= 3.351086D-01
MO Center= -6.9D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.393529 2 C s 109 -24.889900 4 C s
80 -18.595741 3 Cl s 46 8.163684 2 C pz
157 -5.630221 8 H s 177 -5.372043 10 H s
110 5.241361 4 C px 111 -5.073968 4 C py
14 4.782011 1 C s 167 -3.842796 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154607D-01
MO Center= -6.4D-01, -3.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.094238 1 C s 105 -6.525738 4 C s
14 4.582820 1 C s 6 -2.522693 1 C s
167 -2.490668 9 H s 44 2.440882 2 C px
101 2.218143 4 C s 39 2.099121 2 C s
43 -2.079610 2 C s 157 -1.803027 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241940D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.872985 2 C s 105 -6.899701 4 C s
109 -6.305074 4 C s 14 -5.405684 1 C s
80 -4.201156 3 Cl s 10 -3.353769 1 C s
45 -2.624250 2 C py 101 2.562576 4 C s
46 2.475472 2 C pz 39 -2.413679 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418464D-01
MO Center= -5.7D-01, 1.7D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.830515 2 C s 109 -5.890495 4 C s
46 5.352531 2 C pz 105 -4.257982 4 C s
110 3.943041 4 C px 178 3.641941 10 H s
80 -3.613214 3 Cl s 44 -3.586845 2 C px
10 -3.493685 1 C s 39 3.174206 2 C s
Vector 56 Occ=0.000000D+00 E= 4.508640D-01
MO Center= -2.6D-01, -7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.183740 1 C s 43 4.270236 2 C s
128 4.251758 5 H s 110 3.632553 4 C px
138 -3.239589 6 H s 80 -3.214762 3 Cl s
147 -2.840842 7 H s 112 -2.594427 4 C pz
39 -2.495324 2 C s 14 2.296441 1 C s
Vector 57 Occ=0.000000D+00 E= 4.622115D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.536719 4 C s 43 -7.937244 2 C s
105 -5.693386 4 C s 39 4.869488 2 C s
45 3.337024 2 C py 64 -2.969504 3 Cl s
80 -2.290165 3 Cl s 111 2.235636 4 C py
148 -2.110420 7 H s 101 2.095379 4 C s
Vector 58 Occ=0.000000D+00 E= 4.803322D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.409678 4 C s 39 -5.433472 2 C s
10 5.130554 1 C s 43 -3.070909 2 C s
109 -3.027876 4 C s 64 2.570907 3 Cl s
46 2.246076 2 C pz 17 -2.094502 1 C pz
128 2.043486 5 H s 101 -1.921331 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940834D-01
MO Center= 6.8D-02, 1.5D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.308397 4 C s 10 6.333943 1 C s
43 -5.385724 2 C s 14 -3.394999 1 C s
80 3.406584 3 Cl s 39 -2.498745 2 C s
44 -2.019402 2 C px 46 -1.825012 2 C pz
6 -1.789836 1 C s 45 1.658548 2 C py
Vector 60 Occ=0.000000D+00 E= 4.991779D-01
MO Center= 2.8D-01, 8.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.836752 2 C s 10 4.618762 1 C s
14 -4.056566 1 C s 44 -2.539479 2 C px
105 1.969899 4 C s 15 -1.798580 1 C px
77 1.776707 3 Cl px 138 1.683471 6 H s
35 1.384835 2 C s 6 -1.369504 1 C s
Vector 61 Occ=0.000000D+00 E= 5.093253D-01
MO Center= -2.2D-01, 1.1D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.761943 2 C s 14 -11.547591 1 C s
10 8.881628 1 C s 39 -8.543194 2 C s
46 6.732925 2 C pz 109 -5.327545 4 C s
80 -5.238872 3 Cl s 44 -4.643928 2 C px
178 3.618227 10 H s 105 -2.744782 4 C s
Vector 62 Occ=0.000000D+00 E= 5.253471D-01
MO Center= -6.8D-02, -4.3D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.872477 2 C s 14 -11.978960 1 C s
80 -5.535795 3 Cl s 105 -2.768109 4 C s
44 -2.695688 2 C px 64 2.368241 3 Cl s
168 2.264497 9 H s 15 -2.206970 1 C px
177 -2.211741 10 H s 178 -2.097851 10 H s
Vector 63 Occ=0.000000D+00 E= 5.351172D-01
MO Center= 2.5D-01, -5.4D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.322781 2 C s 39 -9.711312 2 C s
109 -4.597480 4 C s 35 2.608751 2 C s
111 -2.409410 4 C py 46 2.062878 2 C pz
45 -2.035084 2 C py 107 1.940260 4 C py
58 1.348198 2 C dzz 44 1.314451 2 C px
Vector 64 Occ=0.000000D+00 E= 5.461501D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.750245 4 C s 109 -6.498284 4 C s
43 4.788703 2 C s 39 -3.747413 2 C s
64 -2.406912 3 Cl s 101 -2.345508 4 C s
45 -2.127734 2 C py 138 2.012670 6 H s
127 -1.424091 5 H s 112 1.407420 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.544618D-01
MO Center= -3.4D-01, -3.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.381449 2 C s 10 -7.162704 1 C s
43 3.653343 2 C s 177 -3.261522 10 H s
14 3.235190 1 C s 35 -2.837286 2 C s
80 -2.624922 3 Cl s 6 2.068802 1 C s
158 -2.066493 8 H s 12 1.908446 1 C py
Vector 66 Occ=0.000000D+00 E= 5.707444D-01
MO Center= -3.5D-01, -7.5D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.885441 2 C s 43 -8.265465 2 C s
105 -6.997863 4 C s 80 5.150386 3 Cl s
109 3.686762 4 C s 110 -3.291979 4 C px
46 -3.228857 2 C pz 10 -3.110009 1 C s
35 -2.490585 2 C s 64 -2.378569 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.759595D-01
MO Center= -1.0D+00, -7.3D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.365020 1 C s 14 7.371068 1 C s
167 -3.826910 9 H s 43 -3.543333 2 C s
80 -2.928264 3 Cl s 105 2.825589 4 C s
13 -2.570695 1 C pz 6 -2.517755 1 C s
39 2.489817 2 C s 44 2.347394 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911195D-01
MO Center= -1.1D+00, -1.3D-01, -5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.945467 1 C s 147 -3.376136 7 H s
44 2.519894 2 C px 11 -2.366849 1 C px
12 2.273211 1 C py 128 -2.143023 5 H s
137 1.999197 6 H s 148 1.943489 7 H s
110 -1.926196 4 C px 6 -1.916215 1 C s
Vector 69 Occ=0.000000D+00 E= 6.042807D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.474286 2 C s 14 -6.082119 1 C s
80 -4.266452 3 Cl s 105 -3.994841 4 C s
177 -2.452872 10 H s 39 1.957162 2 C s
41 1.862457 2 C py 148 -1.725344 7 H s
12 -1.485018 1 C py 109 -1.432670 4 C s
Vector 70 Occ=0.000000D+00 E= 6.153714D-01
MO Center= -1.2D+00, -5.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.634758 2 C s 80 -5.036889 3 Cl s
11 -3.736477 1 C px 43 3.338519 2 C s
105 -3.068722 4 C s 157 -3.081147 8 H s
14 2.906866 1 C s 35 -2.812143 2 C s
44 2.592553 2 C px 40 -2.476993 2 C px
Vector 71 Occ=0.000000D+00 E= 6.200692D-01
MO Center= -4.7D-02, -2.7D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.082984 1 C s 105 4.370503 4 C s
80 -3.539798 3 Cl s 44 2.968285 2 C px
109 2.907683 4 C s 43 -2.647962 2 C s
41 2.126639 2 C py 137 -1.833036 6 H s
64 1.691479 3 Cl s 127 -1.566212 5 H s
Vector 72 Occ=0.000000D+00 E= 6.224563D-01
MO Center= -2.8D-01, -2.9D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.395915 2 C s 109 -10.529271 4 C s
10 -4.521897 1 C s 39 4.239898 2 C s
64 -4.243896 3 Cl s 14 -3.722800 1 C s
110 2.790405 4 C px 45 -2.443691 2 C py
167 -2.239878 9 H s 46 2.145322 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.409639D-01
MO Center= 2.1D-01, -6.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.098407 2 C s 14 -16.036220 1 C s
39 9.815485 2 C s 109 -8.641958 4 C s
10 -6.211834 1 C s 177 -5.346605 10 H s
64 -5.200821 3 Cl s 105 -3.267279 4 C s
15 -3.204824 1 C px 178 -2.542291 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661183D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.774443 2 C s 109 -15.492914 4 C s
10 8.809437 1 C s 64 -7.507747 3 Cl s
157 -4.985832 8 H s 110 4.024075 4 C px
45 -3.460804 2 C py 167 -3.327293 9 H s
46 3.309718 2 C pz 63 2.727027 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.778997D-01
MO Center= 2.2D-01, -1.1D+00, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.446238 1 C s 43 -6.042970 2 C s
80 4.379553 3 Cl s 137 3.920726 6 H s
44 3.603848 2 C px 46 -3.390100 2 C pz
64 -3.215018 3 Cl s 110 -3.031522 4 C px
127 -3.031875 5 H s 106 -2.921392 4 C px
Vector 76 Occ=0.000000D+00 E= 6.955795D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.347356 2 C s 105 -10.522500 4 C s
109 8.630849 4 C s 80 -7.967249 3 Cl s
10 5.359081 1 C s 107 -5.217615 4 C py
41 -4.392808 2 C py 45 4.235228 2 C py
40 3.414590 2 C px 43 2.932132 2 C s
Vector 77 Occ=0.000000D+00 E= 7.319954D-01
MO Center= -2.7D-01, -4.0D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.123912 2 C s 80 -11.158573 3 Cl s
109 -10.676889 4 C s 39 -8.617034 2 C s
64 4.840216 3 Cl s 46 4.663475 2 C pz
14 3.921658 1 C s 105 3.420237 4 C s
35 3.377625 2 C s 157 -3.235537 8 H s
Vector 78 Occ=0.000000D+00 E= 7.422529D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.093618 2 C s 39 -15.217267 2 C s
14 -10.848263 1 C s 10 10.701624 1 C s
109 -7.886134 4 C s 40 4.343403 2 C px
35 4.020306 2 C s 11 3.175596 1 C px
105 2.998087 4 C s 44 -2.504983 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950561D-01
MO Center= -1.4D-01, -8.5D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.729992 2 C s 39 -10.370484 2 C s
14 -8.840253 1 C s 10 4.933956 1 C s
105 3.759957 4 C s 35 2.880688 2 C s
80 -2.427569 3 Cl s 109 -2.270155 4 C s
110 -2.124219 4 C px 11 1.985136 1 C px
Vector 80 Occ=0.000000D+00 E= 8.057030D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.881147 1 C s 106 -2.446309 4 C px
39 2.324311 2 C s 109 2.298095 4 C s
12 2.167144 1 C py 136 1.941659 6 H s
43 -1.718026 2 C s 105 -1.705590 4 C s
40 1.678025 2 C px 147 -1.618946 7 H s
Vector 81 Occ=0.000000D+00 E= 8.562513D-01
MO Center= -4.7D-01, -4.0D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.081713 1 C s 39 -4.645589 2 C s
14 -4.572794 1 C s 105 -3.386138 4 C s
109 2.463135 4 C s 64 2.422955 3 Cl s
6 -1.864537 1 C s 43 1.811731 2 C s
11 1.655688 1 C px 110 -1.428177 4 C px
Vector 82 Occ=0.000000D+00 E= 8.738259D-01
MO Center= 1.4D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.209040 2 C s 64 7.540137 3 Cl s
39 -5.482607 2 C s 80 -5.091802 3 Cl s
63 -2.823308 3 Cl s 105 -2.136627 4 C s
90 -1.753667 3 Cl dxx 93 -1.508871 3 Cl dyy
82 1.460722 3 Cl py 83 1.433076 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.130896D-01
MO Center= -1.8D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233285 2 C s 106 1.734234 4 C px
80 -1.490875 3 Cl s 136 -1.474293 6 H s
40 -1.381557 2 C px 44 1.364310 2 C px
110 -1.274907 4 C px 108 -1.160825 4 C pz
128 -1.166298 5 H s 138 1.083312 6 H s
Vector 84 Occ=0.000000D+00 E= 9.566900D-01
MO Center= -4.7D-01, -9.9D-01, -8.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.146503 4 C px 10 -1.922446 1 C s
40 -1.899744 2 C px 39 1.740034 2 C s
109 -1.646552 4 C s 136 -1.136796 6 H s
14 1.130226 1 C s 42 1.043959 2 C pz
44 1.015234 2 C px 43 0.864537 2 C s
Vector 85 Occ=0.000000D+00 E= 9.696024D-01
MO Center= 3.1D-01, -1.2D+00, -4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.999423 2 C s 109 -6.217215 4 C s
10 -4.106125 1 C s 105 3.881422 4 C s
42 -3.228866 2 C pz 39 -3.171895 2 C s
64 2.785748 3 Cl s 80 -2.755245 3 Cl s
46 1.569655 2 C pz 41 1.493674 2 C py
Vector 86 Occ=0.000000D+00 E= 1.012019D+00
MO Center= -5.1D-01, -4.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.164631 2 C pz 39 4.003690 2 C s
40 -3.240503 2 C px 41 -2.863408 2 C py
105 -2.655572 4 C s 176 2.451397 10 H s
177 2.035708 10 H s 106 1.917008 4 C px
10 -1.843866 1 C s 11 -1.764237 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044449D+00
MO Center= -4.1D-01, -7.1D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.921946 2 C s 43 -3.564607 2 C s
10 -3.315640 1 C s 64 3.241991 3 Cl s
105 -2.901131 4 C s 14 2.211277 1 C s
46 -2.193431 2 C pz 41 -2.098477 2 C py
110 -1.744632 4 C px 6 1.511532 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058565D+00
MO Center= 4.5D-02, -5.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.466904 2 C s 64 -6.222401 3 Cl s
14 2.771513 1 C s 35 -2.233504 2 C s
63 2.070832 3 Cl s 109 1.723831 4 C s
58 -1.630203 2 C dzz 177 -1.454590 10 H s
78 1.395861 3 Cl py 43 -1.358077 2 C s
Vector 89 Occ=0.000000D+00 E= 1.087814D+00
MO Center= -7.6D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.538631 2 C s 105 -5.434072 4 C s
39 4.146957 2 C s 109 -2.022048 4 C s
12 -1.932689 1 C py 107 -1.778288 4 C py
101 1.633377 4 C s 80 -1.599526 3 Cl s
14 -1.483677 1 C s 146 1.338239 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109279D+00
MO Center= -2.7D-01, -9.5D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.591989 4 C s 14 2.499292 1 C s
41 2.497498 2 C py 64 1.915877 3 Cl s
12 -1.872877 1 C py 105 1.877921 4 C s
40 -1.806589 2 C px 39 -1.642646 2 C s
146 1.346798 7 H s 10 -1.294485 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159263D+00
MO Center= -9.1D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.824195 1 C pz 42 -3.764695 2 C pz
10 3.636315 1 C s 43 -2.411046 2 C s
41 -2.159353 2 C py 39 -2.036042 2 C s
166 1.687438 9 H s 6 -1.647865 1 C s
12 1.631953 1 C py 64 1.603890 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186522D+00
MO Center= -9.6D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.756914 2 C s 39 6.993182 2 C s
14 -4.556534 1 C s 10 -4.365397 1 C s
64 -3.618553 3 Cl s 105 -2.849590 4 C s
44 -2.474096 2 C px 109 -2.244654 4 C s
41 -2.200760 2 C py 27 2.098427 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197901D+00
MO Center= -5.6D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.533540 2 C s 109 -4.230166 4 C s
41 3.685226 2 C py 64 -3.357069 3 Cl s
105 -3.236520 4 C s 10 -3.138396 1 C s
46 2.987769 2 C pz 101 2.735678 4 C s
80 -2.446419 3 Cl s 119 2.439226 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.216690D+00
MO Center= -2.1D-01, -7.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.425476 2 C s 14 -4.091754 1 C s
39 -3.259624 2 C s 109 -2.446725 4 C s
42 -2.299544 2 C pz 105 -2.227593 4 C s
10 2.097887 1 C s 101 2.085930 4 C s
41 1.696853 2 C py 35 1.654445 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237500D+00
MO Center= -4.7D-01, -7.3D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.876114 4 C s 101 -3.813235 4 C s
43 -3.294941 2 C s 10 -2.891507 1 C s
119 -2.764793 4 C dxx 124 -2.684307 4 C dzz
46 -2.563587 2 C pz 122 -1.670575 4 C dyy
6 1.616532 1 C s 12 -1.619351 1 C py
Vector 96 Occ=0.000000D+00 E= 1.266767D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848629 2 C s 105 -10.034556 4 C s
39 9.824151 2 C s 14 -4.324030 1 C s
107 -4.023908 4 C py 10 -3.756915 1 C s
64 -2.601350 3 Cl s 101 2.545315 4 C s
80 -2.417279 3 Cl s 42 2.325513 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285209D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.068990 1 C s 11 3.769901 1 C px
105 -3.623569 4 C s 109 3.281815 4 C s
6 -3.259691 1 C s 29 -3.035559 1 C dzz
40 2.812526 2 C px 27 -2.408460 1 C dyy
157 -1.807805 8 H s 35 -1.679048 2 C s
Vector 98 Occ=0.000000D+00 E= 1.319588D+00
MO Center= -3.7D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.696916 2 C s 40 4.280954 2 C px
109 3.300521 4 C s 10 3.192488 1 C s
11 2.480112 1 C px 24 2.033714 1 C dxx
107 -1.780776 4 C py 127 -1.770942 5 H s
110 -1.735398 4 C px 105 -1.591329 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340698D+00
MO Center= -8.7D-01, -5.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394296 4 C s 109 -5.286242 4 C s
39 -4.548826 2 C s 41 3.842562 2 C py
10 -3.511723 1 C s 43 2.912939 2 C s
106 -2.347016 4 C px 107 2.326511 4 C py
45 -2.232443 2 C py 64 -1.827396 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345412D+00
MO Center= -6.3D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.202101 2 C s 39 -5.746865 2 C s
14 -4.251421 1 C s 109 -3.616599 4 C s
35 3.183322 2 C s 58 2.899548 2 C dzz
80 -2.396108 3 Cl s 40 2.300179 2 C px
44 -2.261904 2 C px 46 2.070802 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388168D+00
MO Center= -7.9D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.778636 1 C s 40 -2.753577 2 C px
39 -2.519240 2 C s 43 -2.520369 2 C s
119 2.235791 4 C dxx 136 -2.124745 6 H s
101 1.959475 4 C s 10 -1.835472 1 C s
11 1.670668 1 C px 122 1.580528 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402669D+00
MO Center= -3.4D-01, -5.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.614784 1 C s 39 3.354676 2 C s
6 -3.272647 1 C s 24 -2.803361 1 C dxx
43 -2.618455 2 C s 40 -2.320335 2 C px
27 -2.192690 1 C dyy 146 2.144588 7 H s
29 -1.831266 1 C dzz 57 -1.750259 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432826D+00
MO Center= -7.3D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.941671 2 C s 146 -2.884138 7 H s
10 -2.782373 1 C s 101 2.429211 4 C s
39 -2.286046 2 C s 41 2.296395 2 C py
27 2.256920 1 C dyy 119 2.262798 4 C dxx
80 -2.203357 3 Cl s 14 -2.136288 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456781D+00
MO Center= -1.6D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.528445 2 C s 39 -6.332692 2 C s
109 -3.535208 4 C s 40 3.103801 2 C px
14 -2.830732 1 C s 56 2.824842 2 C dyy
6 2.804868 1 C s 29 2.664078 1 C dzz
24 2.615591 1 C dxx 35 2.516209 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478801D+00
MO Center= -4.1D-01, -1.5D-01, -9.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.128978 2 C s 109 -7.254488 4 C s
39 5.771103 2 C s 177 -3.893532 10 H s
14 -3.684342 1 C s 80 -3.019162 3 Cl s
10 -1.925765 1 C s 28 -1.806210 1 C dyz
26 1.485368 1 C dxz 40 -1.426104 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493798D+00
MO Center= -3.0D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.252741 2 C s 43 -7.445431 2 C s
109 5.851099 4 C s 10 -3.705031 1 C s
105 -3.336590 4 C s 35 -3.192460 2 C s
137 -2.439984 6 H s 53 -2.202462 2 C dxx
106 2.074136 4 C px 167 2.054969 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499888D+00
MO Center= -6.3D-01, -8.4D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.185274 4 C s 156 3.476532 8 H s
109 -3.115074 4 C s 13 -2.845885 1 C pz
166 -2.839530 9 H s 126 2.759737 5 H s
28 2.676338 1 C dyz 176 -2.514295 10 H s
122 -2.227531 4 C dyy 101 -1.917230 4 C s
Vector 108 Occ=0.000000D+00 E= 1.515023D+00
MO Center= -7.3D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.260549 1 C s 6 -5.274758 1 C s
29 -4.853735 1 C dzz 14 -3.816303 1 C s
39 -3.648512 2 C s 166 3.451621 9 H s
27 -3.372982 1 C dyy 24 -3.303062 1 C dxx
43 -2.739959 2 C s 156 2.745006 8 H s
Vector 109 Occ=0.000000D+00 E= 1.535886D+00
MO Center= -6.8D-02, -1.3D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.793779 2 C s 39 -7.776867 2 C s
10 6.703948 1 C s 35 3.490545 2 C s
6 -3.347917 1 C s 80 -3.176238 3 Cl s
105 3.088498 4 C s 14 -3.012495 1 C s
58 3.019611 2 C dzz 56 2.909195 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.583895D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.040116 4 C s 39 -6.984125 2 C s
109 -6.984060 4 C s 43 6.579523 2 C s
10 4.326541 1 C s 124 -2.602974 4 C dzz
14 2.528093 1 C s 53 2.539132 2 C dxx
157 -2.499703 8 H s 26 -2.411262 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.600081D+00
MO Center= -5.5D-01, -6.3D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.585644 2 C s 10 -7.273828 1 C s
43 -5.168331 2 C s 109 3.864956 4 C s
56 -3.298864 2 C dyy 35 -3.147713 2 C s
58 -3.008102 2 C dzz 53 -2.612153 2 C dxx
167 2.111394 9 H s 46 -1.913100 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.622177D+00
MO Center= -7.5D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.224943 2 C s 105 -7.046217 4 C s
10 5.917420 1 C s 176 -3.309161 10 H s
55 -2.955943 2 C dxz 26 -2.580093 1 C dxz
177 -2.578936 10 H s 80 -2.525892 3 Cl s
14 -2.418474 1 C s 39 2.417293 2 C s
Vector 113 Occ=0.000000D+00 E= 1.632749D+00
MO Center= -1.1D+00, -3.2D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.236670 2 C s 14 10.049700 1 C s
43 -8.082834 2 C s 35 -5.565603 2 C s
58 -4.593349 2 C dzz 105 -4.255506 4 C s
176 4.099570 10 H s 6 3.652113 1 C s
56 -3.492471 2 C dyy 53 -3.066016 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734378D+00
MO Center= -3.2D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.699210 3 Cl s 136 -5.107889 6 H s
109 4.496629 4 C s 10 4.323571 1 C s
119 4.205046 4 C dxx 6 -3.669653 1 C s
27 -3.442455 1 C dyy 43 -3.157280 2 C s
176 2.960879 10 H s 146 2.935832 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763459D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.004311 3 Cl s 43 -4.834155 2 C s
14 -4.489578 1 C s 126 4.362864 5 H s
64 -4.268984 3 Cl s 101 -3.390744 4 C s
54 -3.268789 2 C dxy 6 -3.228046 1 C s
123 3.029588 4 C dyz 53 2.722356 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832245D+00
MO Center= 2.7D-01, 3.5D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.449100 3 Cl s 39 -5.904668 2 C s
80 -5.258553 3 Cl s 90 -4.368911 3 Cl dxx
93 -4.360727 3 Cl dyy 95 -4.378336 3 Cl dzz
35 3.111764 2 C s 53 2.856941 2 C dxx
136 2.653153 6 H s 58 2.509589 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357187D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.096281 4 C s 74 -1.623693 3 Cl px
14 -1.603698 1 C s 71 1.455876 3 Cl px
43 -1.278861 2 C s 75 1.232221 3 Cl py
72 -1.113523 3 Cl py 77 0.954213 3 Cl px
78 -0.797824 3 Cl py 146 -0.715411 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372936D+00
MO Center= 4.6D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.607186 2 C s 39 -2.699430 2 C s
76 1.590046 3 Cl pz 73 -1.429787 3 Cl pz
80 -1.286608 3 Cl s 109 -1.252229 4 C s
74 -1.210946 3 Cl px 14 -1.134139 1 C s
10 1.085554 1 C s 71 1.072990 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458354D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531910 2 C s 39 2.985980 2 C s
14 -2.131728 1 C s 10 -1.841909 1 C s
105 -1.841634 4 C s 109 -1.582037 4 C s
85 1.152757 3 Cl dxy 6 0.832036 1 C s
86 -0.782110 3 Cl dxz 176 -0.764963 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478681D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.189921 2 C s 105 -2.000326 4 C s
109 -1.765999 4 C s 10 1.656075 1 C s
14 1.297187 1 C s 80 -1.101433 3 Cl s
107 -0.926748 4 C py 46 0.903191 2 C pz
40 0.819167 2 C px 86 -0.811611 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492969D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.058223 3 Cl s 75 1.561074 3 Cl py
109 -1.351124 4 C s 42 1.333766 2 C pz
76 1.271479 3 Cl pz 72 -1.174769 3 Cl py
45 -1.096791 2 C py 39 1.048468 2 C s
73 -0.936756 3 Cl pz 43 -0.886464 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542531D+00
MO Center= 8.0D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.825272 2 C s 40 -1.521735 2 C px
10 -1.474108 1 C s 156 1.121456 8 H s
86 1.110990 3 Cl dxz 101 1.099425 4 C s
136 -1.061678 6 H s 126 -1.047837 5 H s
43 1.006420 2 C s 92 -0.906492 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589728D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.151942 2 C s 14 2.984609 1 C s
39 2.977012 2 C s 109 1.796299 4 C s
41 -1.203209 2 C py 46 1.194493 2 C pz
105 -0.992058 4 C s 80 -0.940550 3 Cl s
177 0.935259 10 H s 126 0.872124 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646757D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.881166 2 C s 176 2.689564 10 H s
146 -2.665758 7 H s 39 -2.484614 2 C s
109 -2.336517 4 C s 156 2.207371 8 H s
13 -1.862810 1 C pz 42 1.702248 2 C pz
136 -1.342601 6 H s 14 -1.280442 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739422D+00
MO Center= 1.5D-01, 1.0D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.255245 3 Cl s 43 -3.789468 2 C s
39 -3.119542 2 C s 14 2.183564 1 C s
136 -1.934827 6 H s 166 1.559059 9 H s
94 1.358790 3 Cl dyz 42 -1.301650 2 C pz
90 -1.291314 3 Cl dxx 88 -1.116686 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754499D+00
MO Center= -2.3D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.650115 3 Cl s 109 4.030794 4 C s
166 -2.891885 9 H s 43 -2.546457 2 C s
136 2.518303 6 H s 39 -1.659945 2 C s
41 -1.610141 2 C py 63 -1.458030 3 Cl s
45 1.425247 2 C py 90 -1.249668 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791088D+00
MO Center= 1.6D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.114564 5 H s 109 2.652596 4 C s
101 -1.707062 4 C s 128 -1.446980 5 H s
43 -1.399503 2 C s 136 1.382452 6 H s
125 -1.295172 5 H s 108 -1.223388 4 C pz
119 -1.151433 4 C dxx 14 1.046289 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859163D+00
MO Center= -3.2D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.013934 7 H s 43 -2.968132 2 C s
14 2.756544 1 C s 136 -2.745472 6 H s
12 -1.737273 1 C py 106 1.654858 4 C px
39 1.589558 2 C s 10 -1.462695 1 C s
156 1.191235 8 H s 110 -1.094732 4 C px
Vector 129 Occ=0.000000D+00 E= 2.893020D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.035740 10 H s 10 -2.265688 1 C s
166 1.622945 9 H s 14 1.507637 1 C s
126 -1.406802 5 H s 104 1.184729 4 C pz
40 -1.169770 2 C px 136 0.996578 6 H s
57 0.922001 2 C dyz 184 0.905636 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.940083D+00
MO Center= -1.8D-01, -4.0D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.298435 10 H s 156 -2.312958 8 H s
136 -2.165052 6 H s 42 2.072404 2 C pz
35 -1.651195 2 C s 106 1.653318 4 C px
41 -1.541564 2 C py 178 -1.443304 10 H s
105 -1.354124 4 C s 46 -1.321539 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991883D+00
MO Center= -3.8D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.165092 1 C s 43 -5.069290 2 C s
166 2.718648 9 H s 156 2.025541 8 H s
101 -1.931213 4 C s 126 1.922035 5 H s
109 1.886651 4 C s 136 1.880451 6 H s
6 -1.807987 1 C s 146 1.614479 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048946D+00
MO Center= -5.2D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.825621 8 H s 10 2.719489 1 C s
126 1.933462 5 H s 166 -1.631190 9 H s
105 -1.356205 4 C s 106 1.039289 4 C px
43 0.975998 2 C s 164 0.930773 8 H pz
6 0.887482 1 C s 123 0.888272 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.154950D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.536706 7 H s 136 1.683228 6 H s
10 -1.497824 1 C s 43 -1.450590 2 C s
12 -1.236069 1 C py 109 1.108045 4 C s
105 -1.078560 4 C s 25 0.771957 1 C dxy
120 0.770373 4 C dxy 58 0.738477 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210444D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486250 2 C s 166 -2.284131 9 H s
156 1.393759 8 H s 28 1.345295 1 C dyz
13 -1.273163 1 C pz 26 1.100645 1 C dxz
176 1.080259 10 H s 80 -0.960872 3 Cl s
17 0.884716 1 C pz 42 0.837917 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250785D+00
MO Center= -9.9D-01, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.589044 2 C s 109 -1.853666 4 C s
156 1.606743 8 H s 14 -1.416989 1 C s
39 -1.362660 2 C s 146 -1.127155 7 H s
26 0.977658 1 C dxz 126 0.970347 5 H s
58 0.865252 2 C dzz 176 -0.794053 10 H s
Vector 136 Occ=0.000000D+00 E= 3.334047D+00
MO Center= 1.7D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.761378 2 C s 10 1.751279 1 C s
126 -1.753945 5 H s 121 -1.133623 4 C dxz
146 -1.087536 7 H s 120 0.968135 4 C dxy
115 0.958733 4 C dxz 105 0.870928 4 C s
123 -0.866452 4 C dyz 166 -0.864398 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352359D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.617448 1 C s 39 -1.949428 2 C s
120 -1.582616 4 C dxy 40 1.409827 2 C px
114 1.083203 4 C dxy 109 1.033624 4 C s
106 -0.986974 4 C px 42 -0.946030 2 C pz
53 0.921177 2 C dxx 176 -0.924973 10 H s
Vector 138 Occ=0.000000D+00 E= 3.383619D+00
MO Center= 2.6D-02, -4.0D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.932845 2 C s 109 -2.336286 4 C s
35 1.824066 2 C s 41 -1.805525 2 C py
53 1.629562 2 C dxx 64 1.596836 3 Cl s
40 -1.561384 2 C px 80 -1.436735 3 Cl s
101 -1.427721 4 C s 10 -1.416456 1 C s
Vector 139 Occ=0.000000D+00 E= 3.422681D+00
MO Center= -7.4D-01, -5.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.977790 1 C s 39 -3.549563 2 C s
11 2.575082 1 C px 6 -2.372485 1 C s
43 -2.111007 2 C s 40 2.049081 2 C px
146 1.926803 7 H s 109 1.853656 4 C s
27 -1.811095 1 C dyy 29 -1.777326 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.444785D+00
MO Center= 5.8D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.267391 4 C s 10 -2.103174 1 C s
39 -1.509463 2 C s 42 -1.434401 2 C pz
109 -1.309410 4 C s 137 1.287058 6 H s
126 -1.188535 5 H s 110 -0.998980 4 C px
136 -0.969174 6 H s 138 0.863237 6 H s
Vector 141 Occ=0.000000D+00 E= 3.495804D+00
MO Center= -1.3D-01, -8.8D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477180 4 C s 6 1.195609 1 C s
53 -1.155080 2 C dxx 27 1.105481 1 C dyy
43 -1.101655 2 C s 146 -1.022113 7 H s
35 -0.958974 2 C s 24 0.890179 1 C dxx
156 -0.857599 8 H s 136 0.768168 6 H s
Vector 142 Occ=0.000000D+00 E= 3.517418D+00
MO Center= -4.5D-01, -6.8D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.184537 2 C pz 43 -2.050193 2 C s
109 1.718688 4 C s 101 -1.665353 4 C s
176 1.563161 10 H s 40 1.528798 2 C px
136 1.500934 6 H s 11 1.389286 1 C px
41 -1.390214 2 C py 10 1.332748 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530381D+00
MO Center= -5.0D-01, -5.3D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.754328 2 C s 10 -2.889895 1 C s
40 -2.642433 2 C px 11 -1.867990 1 C px
43 -1.850556 2 C s 14 1.522140 1 C s
26 -1.437961 1 C dxz 101 1.299498 4 C s
42 1.222982 2 C pz 105 -1.193206 4 C s
Vector 144 Occ=0.000000D+00 E= 3.539618D+00
MO Center= -8.3D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.396344 2 C s 41 2.125234 2 C py
25 -1.621176 1 C dxy 10 1.522274 1 C s
39 -1.529115 2 C s 12 -1.339023 1 C py
136 -1.283876 6 H s 57 1.247080 2 C dyz
109 -1.181992 4 C s 28 1.060665 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.565860D+00
MO Center= -7.8D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.144178 8 H s 57 1.860635 2 C dyz
105 -1.796253 4 C s 9 -1.748362 1 C pz
10 1.439148 1 C s 176 1.374093 10 H s
109 1.148538 4 C s 11 1.076283 1 C px
126 -1.078055 5 H s 40 1.053030 2 C px
Vector 146 Occ=0.000000D+00 E= 3.594539D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.248105 2 C s 109 3.050263 4 C s
43 -2.993343 2 C s 105 -2.008046 4 C s
176 1.961003 10 H s 42 1.713030 2 C pz
58 -1.608983 2 C dzz 41 -1.595265 2 C py
106 1.354951 4 C px 54 1.345090 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647266D+00
MO Center= -1.8D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.997810 2 C s 105 -2.862045 4 C s
55 2.736522 2 C dxz 176 2.570801 10 H s
156 2.195341 8 H s 109 2.040351 4 C s
54 -1.835436 2 C dxy 107 -1.684184 4 C py
6 -1.646884 1 C s 166 1.428820 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668782D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.826643 2 C s 105 -3.321337 4 C s
39 2.880211 2 C s 6 2.579415 1 C s
14 -2.524506 1 C s 176 -2.446751 10 H s
107 -2.386637 4 C py 40 2.273685 2 C px
146 -1.905429 7 H s 166 -1.909989 9 H s
Vector 149 Occ=0.000000D+00 E= 3.692669D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.941478 8 H s 9 2.871505 1 C pz
166 2.842973 9 H s 28 -2.380438 1 C dyz
13 2.246692 1 C pz 176 2.128027 10 H s
57 2.052853 2 C dyz 39 1.842758 2 C s
43 1.785454 2 C s 105 -1.625066 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711532D+00
MO Center= -7.9D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.138030 7 H s 43 2.971231 2 C s
8 -2.689394 1 C py 126 -2.653979 5 H s
166 -2.289588 9 H s 12 -1.921625 1 C py
55 1.634767 2 C dxz 109 -1.596608 4 C s
25 1.567984 1 C dxy 121 -1.419248 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736166D+00
MO Center= -2.9D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.890313 2 C s 14 -3.495070 1 C s
109 -3.029740 4 C s 101 2.901115 4 C s
136 -2.815850 6 H s 119 2.506679 4 C dxx
176 -2.127152 10 H s 126 -2.092185 5 H s
58 1.874161 2 C dzz 54 1.662531 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.805210D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.459659 7 H s 120 -1.368218 4 C dxy
136 -1.340647 6 H s 54 -1.316431 2 C dxy
102 1.248513 4 C px 126 1.043092 5 H s
119 0.982522 4 C dxx 123 0.954094 4 C dyz
8 -0.859582 1 C py 27 -0.712745 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.851751D+00
MO Center= -5.8D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.564570 6 H s 102 2.347606 4 C px
120 -2.014854 4 C dxy 146 1.721486 7 H s
123 1.690562 4 C dyz 126 1.589539 5 H s
39 -1.565775 2 C s 119 1.560022 4 C dxx
109 -1.405486 4 C s 104 -1.148351 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949793D+00
MO Center= -5.3D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.654264 2 C s 136 0.910804 6 H s
25 -0.849115 1 C dxy 176 -0.839357 10 H s
102 -0.742323 4 C px 39 0.735081 2 C s
119 -0.694800 4 C dxx 8 0.627492 1 C py
109 -0.565345 4 C s 132 -0.545183 5 H px
Vector 155 Occ=0.000000D+00 E= 3.978957D+00
MO Center= -7.5D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.912296 1 C s 109 -1.585235 4 C s
11 -1.505352 1 C px 136 -1.264344 6 H s
105 1.236379 4 C s 157 -1.151238 8 H s
57 1.129586 2 C dyz 40 -1.106983 2 C px
176 1.099468 10 H s 46 1.057186 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006928D+00
MO Center= 7.3D-01, -1.8D+00, -1.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.974998 2 C s 39 1.556958 2 C s
10 -0.988946 1 C s 109 -0.969998 4 C s
80 -0.962859 3 Cl s 64 -0.889119 3 Cl s
141 0.844937 6 H pz 144 -0.747483 6 H pz
108 0.646230 4 C pz 127 -0.638324 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020356D+00
MO Center= 2.2D-01, -1.6D+00, -1.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703729 2 C s 14 -1.240066 1 C s
39 -0.974963 2 C s 80 -0.895810 3 Cl s
121 -0.881361 4 C dxz 44 -0.714003 2 C px
136 -0.620484 6 H s 120 -0.608369 4 C dxy
131 0.554258 5 H pz 114 0.546797 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.042770D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.184727 2 C pz 176 1.079910 10 H s
136 1.068943 6 H s 14 -0.935222 1 C s
46 0.880125 2 C pz 105 -0.875126 4 C s
177 0.849512 10 H s 39 0.831361 2 C s
64 -0.833783 3 Cl s 119 -0.816256 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.061229D+00
MO Center= -9.6D-01, -6.0D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.212604 1 C s 43 -2.129624 2 C s
11 -1.155541 1 C px 44 0.984761 2 C px
126 -0.851947 5 H s 147 -0.849766 7 H s
39 -0.843876 2 C s 6 0.809317 1 C s
105 0.804489 4 C s 64 0.792238 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098637D+00
MO Center= -3.2D-01, -5.8D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.652176 2 C s 41 1.507706 2 C py
39 -1.377322 2 C s 105 1.147698 4 C s
40 1.051647 2 C px 14 -0.939409 1 C s
136 -0.908051 6 H s 166 0.838123 9 H s
64 -0.801755 3 Cl s 119 0.770769 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.116970D+00
MO Center= -7.4D-01, -7.3D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.889952 2 C s 105 -1.257079 4 C s
43 -1.184938 2 C s 14 0.952966 1 C s
13 0.938930 1 C pz 107 -0.849679 4 C py
101 0.701678 4 C s 151 0.699823 7 H pz
154 -0.690451 7 H pz 35 -0.684190 2 C s
Vector 162 Occ=0.000000D+00 E= 4.137177D+00
MO Center= -1.6D-01, -1.3D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.151807 4 C s 41 1.353723 2 C py
10 -1.020028 1 C s 42 -1.020110 2 C pz
39 -1.012974 2 C s 182 0.976164 10 H px
179 -0.931286 10 H px 107 0.924866 4 C py
40 -0.897409 2 C px 36 0.781858 2 C px
Vector 163 Occ=0.000000D+00 E= 4.151186D+00
MO Center= -1.4D+00, -3.8D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140091 1 C py 41 -0.928054 2 C py
163 -0.834864 8 H py 160 0.821768 8 H py
28 0.773678 1 C dyz 43 0.738960 2 C s
13 0.712255 1 C pz 14 -0.681650 1 C s
40 0.636859 2 C px 10 0.629250 1 C s
Vector 164 Occ=0.000000D+00 E= 4.193493D+00
MO Center= -4.4D-01, -1.3D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.019691 2 C s 105 -2.391589 4 C s
107 -1.520637 4 C py 10 -1.434793 1 C s
106 1.119757 4 C px 35 -0.942613 2 C s
12 0.896729 1 C py 41 -0.876314 2 C py
101 0.749675 4 C s 40 -0.728991 2 C px
Vector 165 Occ=0.000000D+00 E= 4.283751D+00
MO Center= -1.0D+00, -6.9D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.272955 1 C s 39 -1.997619 2 C s
105 1.959010 4 C s 11 1.427419 1 C px
126 -1.117737 5 H s 121 -1.039097 4 C dxz
40 -1.013956 2 C px 64 -0.874075 3 Cl s
103 -0.833650 4 C py 14 0.826046 1 C s
Vector 166 Occ=0.000000D+00 E= 4.303252D+00
MO Center= -6.8D-01, -6.5D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711529 2 C s 39 3.051443 2 C s
136 2.198343 6 H s 105 -2.080440 4 C s
109 -2.031234 4 C s 64 -1.661399 3 Cl s
14 1.627393 1 C s 119 -1.429433 4 C dxx
126 1.326669 5 H s 121 1.266367 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568183D+00
MO Center= -2.7D-01, -6.9D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.306317 2 C s 64 3.483867 3 Cl s
80 -3.429430 3 Cl s 14 2.347302 1 C s
63 2.044393 3 Cl s 93 -1.398979 3 Cl dyy
95 -1.365922 3 Cl dzz 90 -1.321914 3 Cl dxx
62 -1.131837 3 Cl s 177 -1.082645 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607605D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.822372 3 Cl s 63 6.610177 3 Cl s
90 -4.189983 3 Cl dxx 93 -4.125020 3 Cl dyy
95 -4.112693 3 Cl dzz 43 -3.750836 2 C s
109 3.672974 4 C s 62 -3.570874 3 Cl s
84 -3.101182 3 Cl dxx 87 -3.111423 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837264D+00
MO Center= -2.1D-01, -8.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.719373 2 C s 36 -1.539675 2 C px
7 -1.346759 1 C px 80 -1.243488 3 Cl s
40 -1.062284 2 C px 39 -0.963890 2 C s
64 0.966634 3 Cl s 14 -0.952847 1 C s
24 -0.918942 1 C dxx 103 0.906738 4 C py
Vector 170 Occ=0.000000D+00 E= 4.971159D+00
MO Center= 6.0D-02, -9.2D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.735257 2 C s 14 -1.815799 1 C s
103 -1.233361 4 C py 109 -1.149375 4 C s
37 -1.135635 2 C py 38 0.967257 2 C pz
56 0.967188 2 C dyy 101 -0.924364 4 C s
10 0.880865 1 C s 177 -0.866792 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998431D+00
MO Center= 1.9D-01, -1.2D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.121137 4 C px 102 1.065516 4 C px
137 1.055566 6 H s 46 -0.960406 2 C pz
139 0.864750 6 H px 138 0.749440 6 H s
9 0.723619 1 C pz 156 -0.721364 8 H s
127 -0.689886 5 H s 178 -0.675882 10 H s
Vector 172 Occ=0.000000D+00 E= 5.034633D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.375038 4 C s 166 -1.285768 9 H s
22 1.117261 1 C dyz 126 1.075811 5 H s
8 -1.053898 1 C py 9 -1.050018 1 C pz
64 1.017880 3 Cl s 55 -0.785650 2 C dxz
176 -0.767748 10 H s 57 -0.679182 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050624D+00
MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.666770 2 C s 109 -2.129561 4 C s
8 1.177370 1 C py 146 -1.175855 7 H s
54 1.018582 2 C dxy 9 -0.964111 1 C pz
14 -0.876849 1 C s 39 -0.850065 2 C s
156 0.794613 8 H s 150 0.771552 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711322D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.038174 2 C s 101 5.376868 4 C s
43 -4.215438 2 C s 35 3.898597 2 C s
105 3.458732 4 C s 113 -2.349922 4 C dxx
116 -2.361493 4 C dyy 118 -2.344954 4 C dzz
50 -2.265042 2 C dyy 47 -2.238618 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794660D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.115228 1 C s 6 5.907465 1 C s
39 3.542323 2 C s 105 -3.146727 4 C s
18 -2.827384 1 C dxx 21 -2.822742 1 C dyy
23 -2.830417 1 C dzz 27 -2.278717 1 C dyy
24 -2.222804 1 C dxx 35 2.196785 2 C s
Vector 176 Occ=0.000000D+00 E= 8.839714D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.583337 2 C s 105 -5.065417 4 C s
10 -4.707043 1 C s 101 -3.825574 4 C s
35 3.568477 2 C s 6 -2.865034 1 C s
52 -2.019182 2 C dzz 50 -1.988128 2 C dyy
58 -1.985877 2 C dzz 47 -1.960075 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441542D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023231 3 Cl s 63 4.805650 3 Cl s
61 -3.153943 3 Cl s 84 -2.579848 3 Cl dxx
87 -2.582704 3 Cl dyy 89 -2.582196 3 Cl dzz
90 -2.008493 3 Cl dxx 93 -1.994362 3 Cl dyy
95 -1.995280 3 Cl dzz 80 -1.478069 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613701D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596901 3 Cl pz 67 2.574697 3 Cl pz
69 -2.282714 3 Cl py 66 -2.262960 3 Cl py
43 1.841961 2 C s 73 -1.851021 3 Cl pz
72 1.624113 3 Cl py 109 -1.172543 4 C s
76 1.014254 3 Cl pz 39 -0.899488 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615907D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251595 3 Cl px 65 3.224220 3 Cl px
71 -2.318432 3 Cl px 74 1.270487 3 Cl px
69 -0.911442 3 Cl py 66 -0.903816 3 Cl py
70 -0.751249 3 Cl pz 67 -0.745008 3 Cl pz
72 0.651023 3 Cl py 77 -0.594020 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723036D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506927 3 Cl py 69 2.503335 3 Cl py
67 2.223475 3 Cl pz 70 2.220013 3 Cl pz
39 1.986494 2 C s 72 -1.945008 3 Cl py
73 -1.728269 3 Cl pz 43 -1.415501 2 C s
75 1.405989 3 Cl py 76 1.258175 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463060D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.858384 4 C s 39 5.644265 2 C s
101 5.595937 4 C s 97 -3.944162 4 C s
43 -3.629799 2 C s 116 -2.397343 4 C dyy
118 -2.386555 4 C dzz 113 -2.362672 4 C dxx
14 2.312280 1 C s 96 2.240559 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496438D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.317890 1 C s 6 5.388710 1 C s
2 -4.065457 1 C s 39 3.989102 2 C s
105 -3.342736 4 C s 18 -2.484523 1 C dxx
24 -2.490513 1 C dxx 21 -2.453651 1 C dyy
23 -2.464924 1 C dzz 27 -2.409333 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535614D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.092655 2 C s 10 -5.609224 1 C s
105 -4.762383 4 C s 35 3.918162 2 C s
31 -3.780802 2 C s 43 -3.551088 2 C s
58 -2.914750 2 C dzz 53 -2.778452 2 C dxx
56 -2.787027 2 C dyy 109 2.698687 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764377 3 Cl s
59 -1.555374 3 Cl s 64 1.153515 3 Cl s
63 1.091517 3 Cl s 62 0.778583 3 Cl s
84 -0.619321 3 Cl dxx 87 -0.619875 3 Cl dyy
89 -0.619772 3 Cl dzz 90 -0.455886 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.964 0.993 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.801 0.761 0.984 0.891
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.875 0.844 0.834 0.671 0.607 0.580 0.881 0.640 0.951 0.705
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.676 0.933 0.721 0.661 0.993 0.969 0.983 0.990 0.963 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.970 0.991 0.975 0.977 0.995 0.994 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.982 0.952 0.940 0.919 0.988 0.791 0.781 0.844 0.823 0.718
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.733 0.987 0.976 0.808 0.806 0.970 0.983 0.997 0.995 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.996 0.983 0.958 0.947 0.994 0.985 0.976 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.863 0.863
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 0.998 0.997 0.993 0.998 0.900 0.908 0.934 0.931 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.930 0.962 0.980 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.995 0.993 0.981 0.837 0.832 0.972
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.963 0.964 0.962 0.887 0.907 0.937
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.838 0.903 0.978 0.960 0.945 0.936 0.857 0.882 0.982 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.966 0.994 0.992 0.985 0.730 0.991 0.761 0.953 0.990 0.961
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.936 0.981 0.979 0.970 0.731 0.730 0.968 0.979 0.977 0.725
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.725 0.938 0.955 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02128404 y = 0.07241271 z = 0.21040336
moments of inertia (a.u.)
------------------
376.851360254696 -39.039164554147 -87.033313309508
-39.039164554147 305.144384942178 -110.838199349018
-87.033313309508 -110.838199349018 466.668684016330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298317 0.956007 1.926184 -3.180508
1 0 1 0 -0.621230 2.282506 -0.235451 -2.668285
1 0 0 1 -0.545867 -2.513682 -2.726450 4.694264
2 2 0 0 -23.808759 -74.245584 -72.488626 122.925451
2 1 1 0 -0.605627 -7.567579 -9.830952 16.792904
2 1 0 1 -0.429075 -23.717468 -23.489378 46.777771
2 0 2 0 -24.808945 -93.036412 -82.674838 150.902304
2 0 1 1 -0.939380 -28.778346 -26.574376 54.413342
2 0 0 2 -24.568643 -45.055506 -42.979901 63.466763
Line search:
step= 1.00 grad=-3.3D-07 hess= 1.0D-07 energy= -578.048469 mode=accept
new step= 1.00 predicted energy= -578.048469
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55730438 -0.30589132 -0.54910408
2 C 6.0000 -0.04391059 -0.29935650 -0.51121058
3 Cl 17.0000 0.49213311 0.97475135 0.73881034
4 C 6.0000 0.55738930 -1.58039976 -0.13333178
5 H 1.0000 0.03957854 -2.22512757 0.56137408
6 H 1.0000 1.59083210 -1.78695395 -0.36216454
7 H 1.0000 -1.94553725 0.68470538 -0.77598022
8 H 1.0000 -1.95555927 -0.62534497 0.41363345
9 H 1.0000 -1.89542257 -1.00376286 -1.31690603
10 H 1.0000 0.37974686 0.08760093 -1.43375624
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.1018855669
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1805083953 -2.6682848349 4.6942638924
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5621.9
Time prior to 1st pass: 5622.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484692387 -7.34D+02 2.99D-06 8.99D-08 5644.4
2.99D-06 8.74D-08
d= 0,ls=0.0,diis 2 -578.0484692213 1.73D-08 3.47D-06 1.22D-07 5666.7
3.52D-06 1.18D-07
Total DFT energy = -578.048469221342
One electron energy = -1102.668546875330
Coulomb energy = 415.182388013108
Exchange-Corr. energy = -46.664195926029
Nuclear repulsion energy = 156.101885566909
Numeric. integr. density = 40.999990932510
Total iterative time = 44.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026532D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061596D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453158 2 C s
39 0.072690 2 C s 43 -0.026924 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056970D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453599 4 C s
105 0.048909 4 C s 101 0.031534 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054763D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453584 1 C s
10 0.052626 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794889D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498407 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521113D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940749 3 Cl py 67 0.763818 3 Cl pz
65 0.255284 3 Cl px 69 0.255044 3 Cl py
70 0.207077 3 Cl pz 68 0.069214 3 Cl px
72 0.034735 3 Cl py 73 0.028478 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513620D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.740865 3 Cl py 65 0.737065 3 Cl px
67 0.665643 3 Cl pz 69 -0.200744 3 Cl py
68 0.199717 3 Cl px 70 0.180364 3 Cl pz
71 0.026637 3 Cl px 72 -0.026528 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513236D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962628 3 Cl px 67 -0.712635 3 Cl pz
66 0.317402 3 Cl py 68 0.260830 3 Cl px
70 -0.193089 3 Cl pz 69 0.086004 3 Cl py
71 0.034694 3 Cl px 73 -0.025711 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651339D-01
MO Center= 8.2D-02, 6.4D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423212 3 Cl s 35 0.312303 2 C s
62 -0.247326 3 Cl s 101 0.169610 4 C s
6 0.149432 1 C s 64 0.136691 3 Cl s
61 -0.128661 3 Cl s 31 -0.109207 2 C s
105 0.091297 4 C s 80 0.088860 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581643D-01
MO Center= -4.2D-04, 6.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500862 3 Cl s 62 -0.291959 3 Cl s
6 -0.215072 1 C s 101 -0.205630 4 C s
64 0.195429 3 Cl s 35 -0.165510 2 C s
61 -0.152179 3 Cl s 105 -0.100435 4 C s
109 -0.098440 4 C s 43 0.089721 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966684D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340814 4 C s 6 0.334518 1 C s
105 -0.166777 4 C s 10 0.129341 1 C s
2 -0.118636 1 C s 97 0.118620 4 C s
36 -0.098417 2 C px 1 -0.077473 1 C s
96 0.076626 4 C s 146 0.069646 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741142D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336426 2 C s 101 -0.207421 4 C s
6 -0.159036 1 C s 63 -0.156797 3 Cl s
176 0.116720 10 H s 105 -0.112417 4 C s
175 0.111403 10 H s 31 -0.102446 2 C s
64 -0.097022 3 Cl s 103 0.096191 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647400D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194660 2 C s 102 0.184804 4 C px
136 0.155976 6 H s 38 -0.148680 2 C pz
98 0.128303 4 C px 135 0.115476 6 H s
42 -0.108855 2 C pz 9 -0.100147 1 C pz
34 -0.097434 2 C pz 176 0.096163 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233529D-01
MO Center= -6.5D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179395 1 C py 37 0.156008 2 C py
166 -0.152625 9 H s 64 -0.148935 3 Cl s
76 -0.137667 3 Cl pz 75 -0.123726 3 Cl py
4 0.122660 1 C py 74 -0.116975 3 Cl px
165 -0.114612 9 H s 12 0.113832 1 C py
Vector 15 Occ=1.000000D+00 E=-5.111180D-01
MO Center= -2.5D-01, -9.3D-01, -9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186283 4 C py 126 -0.164862 5 H s
36 0.142187 2 C px 156 0.135715 8 H s
99 0.126189 4 C py 7 -0.122689 1 C px
75 -0.122836 3 Cl py 125 -0.122349 5 H s
9 0.111954 1 C pz 38 0.110643 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.568896D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182034 2 C px 7 0.169320 1 C px
75 0.155542 3 Cl py 40 -0.141818 2 C px
102 0.124297 4 C px 104 -0.123630 4 C pz
9 0.121919 1 C pz 76 0.120099 3 Cl pz
136 0.118058 6 H s 32 -0.117011 2 C px
Vector 17 Occ=1.000000D+00 E=-4.472228D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170285 1 C py 156 -0.165440 8 H s
43 -0.159679 2 C s 76 0.151843 3 Cl pz
146 0.142795 7 H s 12 0.140117 1 C py
9 -0.135742 1 C pz 37 -0.136073 2 C py
155 -0.122724 8 H s 103 0.121937 4 C py
Vector 18 Occ=1.000000D+00 E=-4.365040D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214766 3 Cl py 166 -0.147656 9 H s
66 -0.137741 3 Cl py 8 0.134946 1 C py
102 -0.134795 4 C px 9 0.133170 1 C pz
38 -0.117608 2 C pz 76 0.114581 3 Cl pz
42 -0.111138 2 C pz 78 0.111075 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654863D-01
MO Center= 3.9D-01, 6.8D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.313420 3 Cl pz 74 0.310486 3 Cl px
75 -0.280818 3 Cl py 77 0.210218 3 Cl px
78 -0.204221 3 Cl py 79 0.205217 3 Cl pz
67 -0.193409 3 Cl pz 65 -0.191012 3 Cl px
66 0.172636 3 Cl py 43 -0.148598 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583326D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.420851 3 Cl px 76 -0.295223 3 Cl pz
77 0.290437 3 Cl px 65 -0.258666 3 Cl px
79 -0.207981 3 Cl pz 71 0.197235 3 Cl px
67 0.180797 3 Cl pz 73 -0.137693 3 Cl pz
75 0.137832 3 Cl py 176 -0.132889 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863134D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.331211 4 C pz 104 0.301625 4 C pz
75 0.275197 3 Cl py 43 0.246654 2 C s
107 0.207084 4 C py 80 -0.198587 3 Cl s
100 0.197139 4 C pz 78 0.194819 3 Cl py
103 0.187986 4 C py 66 -0.163168 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.180452D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.014242 1 C s 109 3.012448 4 C s
43 -1.845394 2 C s 178 -1.608273 10 H s
168 -1.543423 9 H s 128 -1.178589 5 H s
138 -1.109961 6 H s 44 0.991327 2 C px
148 -0.861953 7 H s 46 -0.836837 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.333317D-02
MO Center= -4.7D-01, -1.1D+00, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.183206 2 C s 14 -4.329505 1 C s
178 -3.237347 10 H s 128 2.175355 5 H s
158 1.484157 8 H s 109 -1.358683 4 C s
138 -1.109442 6 H s 110 0.835768 4 C px
80 -0.753899 3 Cl s 45 0.732938 2 C py
Vector 24 Occ=0.000000D+00 E= 1.561247D-02
MO Center= 1.5D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192612 1 C s 109 -2.996354 4 C s
138 2.962141 6 H s 148 -1.914227 7 H s
128 1.504884 5 H s 110 -1.007997 4 C px
178 -0.921927 10 H s 168 -0.829947 9 H s
158 -0.751925 8 H s 43 -0.746126 2 C s
Vector 25 Occ=0.000000D+00 E= 3.114243D-02
MO Center= -2.1D+00, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.626402 9 H s 148 -2.409978 7 H s
158 -2.281341 8 H s 43 1.857259 2 C s
14 -1.302253 1 C s 16 1.220147 1 C py
17 1.177200 1 C pz 80 -0.716459 3 Cl s
15 -0.489120 1 C px 44 -0.448596 2 C px
Vector 26 Occ=0.000000D+00 E= 3.895346D-02
MO Center= -5.2D-02, -8.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.552378 2 C s 14 -4.649231 1 C s
138 4.648831 6 H s 128 -3.914063 5 H s
178 -3.817620 10 H s 109 -3.367043 4 C s
110 -2.149090 4 C px 148 2.109698 7 H s
80 -1.603226 3 Cl s 112 1.607961 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.799168D-02
MO Center= -3.9D-01, 8.5D-02, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.665517 2 C s 80 -3.949133 3 Cl s
128 3.948818 5 H s 138 -3.562174 6 H s
158 -3.341732 8 H s 46 3.029526 2 C pz
109 -2.682822 4 C s 148 2.691624 7 H s
110 2.632707 4 C px 14 1.896518 1 C s
Vector 28 Occ=0.000000D+00 E= 4.908086D-02
MO Center= -3.0D-01, 3.0D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.040073 2 C s 109 -7.068820 4 C s
148 3.433481 7 H s 158 -3.412573 8 H s
14 -2.949051 1 C s 80 2.840209 3 Cl s
45 -2.354745 2 C py 128 2.334839 5 H s
110 1.883307 4 C px 44 -1.374876 2 C px
Vector 29 Occ=0.000000D+00 E= 7.374569D-02
MO Center= 3.0D-01, -3.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.834346 2 C s 109 -10.187131 4 C s
14 -8.260743 1 C s 168 -3.921589 9 H s
178 3.888953 10 H s 46 3.437443 2 C pz
15 -3.178163 1 C px 45 -3.053519 2 C py
111 -2.743069 4 C py 44 -2.397672 2 C px
Vector 30 Occ=0.000000D+00 E= 8.738064D-02
MO Center= -5.7D-01, -3.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.122421 4 C s 45 4.630711 2 C py
43 -3.573625 2 C s 80 -2.721122 3 Cl s
111 2.632992 4 C py 158 -2.635199 8 H s
16 -2.309543 1 C py 128 1.421878 5 H s
15 -1.238296 1 C px 44 -1.209315 2 C px
Vector 31 Occ=0.000000D+00 E= 8.981702D-02
MO Center= -5.8D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.701035 2 C s 14 -11.770587 1 C s
109 -6.747692 4 C s 44 -4.970568 2 C px
15 -4.573762 1 C px 178 2.402959 10 H s
110 2.020431 4 C px 80 -1.987491 3 Cl s
148 -1.985822 7 H s 45 -1.901306 2 C py
Vector 32 Occ=0.000000D+00 E= 1.055011D-01
MO Center= -2.2D-01, 1.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.935299 2 C s 109 -11.418749 4 C s
14 -5.603060 1 C s 45 -4.837407 2 C py
111 -3.746876 4 C py 168 3.155781 9 H s
17 2.651972 1 C pz 15 -2.522547 1 C px
138 -2.495958 6 H s 158 -2.466311 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105438D-01
MO Center= 2.3D-01, -3.4D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.885480 2 C s 14 -4.096615 1 C s
128 -3.492540 5 H s 111 -2.614485 4 C py
158 2.550323 8 H s 44 -2.395300 2 C px
80 -2.115021 3 Cl s 45 1.435345 2 C py
46 1.305649 2 C pz 110 1.305751 4 C px
Vector 34 Occ=0.000000D+00 E= 1.254785D-01
MO Center= -3.8D-01, -1.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.417283 4 C s 14 -12.644389 1 C s
43 -11.703481 2 C s 44 -8.687985 2 C px
46 -7.486876 2 C pz 45 6.991600 2 C py
111 5.235129 4 C py 80 5.198588 3 Cl s
15 -4.860449 1 C px 158 -4.853649 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289388D-01
MO Center= 7.0D-01, -4.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.212956 1 C s 44 9.355938 2 C px
109 -7.180203 4 C s 111 -4.026526 4 C py
112 3.421657 4 C pz 128 -3.347944 5 H s
15 3.301005 1 C px 178 -2.574422 10 H s
81 -1.967395 3 Cl px 46 -1.710340 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.296161D-01
MO Center= -3.6D-01, -1.4D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.568257 1 C s 43 -11.932057 2 C s
44 4.999996 2 C px 80 4.411638 3 Cl s
15 3.557269 1 C px 46 -3.257010 2 C pz
111 -2.934766 4 C py 128 -2.829196 5 H s
45 -2.163096 2 C py 82 -1.703323 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323191D-01
MO Center= 1.0D-01, -1.7D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.862813 2 C s 80 -10.461678 3 Cl s
14 -6.503233 1 C s 46 5.685906 2 C pz
109 -4.665253 4 C s 45 4.251869 2 C py
15 -3.508713 1 C px 83 3.252122 3 Cl pz
17 -2.618321 1 C pz 111 -2.042615 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368313D-01
MO Center= -3.9D-01, -7.1D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.675699 2 C px 109 -3.940736 4 C s
168 3.829637 9 H s 111 -3.494614 4 C py
128 -3.482257 5 H s 15 3.233810 1 C px
43 -2.638822 2 C s 105 2.086140 4 C s
110 -1.687128 4 C px 82 -1.644935 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.487989D-01
MO Center= -3.4D-01, -6.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.338815 2 C s 14 -9.905186 1 C s
110 5.385342 4 C px 138 -5.052634 6 H s
178 -4.308458 10 H s 148 4.086924 7 H s
109 -3.401790 4 C s 158 3.084641 8 H s
128 2.664012 5 H s 16 -2.357949 1 C py
Vector 40 Occ=0.000000D+00 E= 1.516804D-01
MO Center= -2.0D-01, -5.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.289434 1 C s 109 -6.531663 4 C s
46 5.037849 2 C pz 138 -4.944630 6 H s
148 4.875486 7 H s 178 4.720870 10 H s
110 4.664907 4 C px 16 -4.443540 1 C py
111 -4.106804 4 C py 15 3.336847 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619738D-01
MO Center= 5.8D-01, -9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.425186 4 C s 14 -13.975807 1 C s
44 -7.811238 2 C px 46 5.170270 2 C pz
178 5.030968 10 H s 138 -4.668762 6 H s
15 -3.804912 1 C px 112 -3.210348 4 C pz
111 3.133858 4 C py 105 -3.076740 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692312D-01
MO Center= -5.6D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.140841 2 C s 14 -24.777879 1 C s
138 8.025261 6 H s 128 -7.660521 5 H s
109 -6.778394 4 C s 110 -6.715615 4 C px
15 -5.166989 1 C px 112 4.962839 4 C pz
178 -4.732656 10 H s 46 -2.735306 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.835563D-01
MO Center= -1.1D+00, -8.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.481848 2 C s 109 -27.192616 4 C s
14 -9.364447 1 C s 110 7.349993 4 C px
45 -6.786787 2 C py 46 6.529648 2 C pz
148 6.551502 7 H s 16 -4.953918 1 C py
111 -4.764709 4 C py 128 4.631769 5 H s
Vector 44 Occ=0.000000D+00 E= 1.844527D-01
MO Center= -7.8D-01, -7.1D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.509455 2 C s 14 -15.589911 1 C s
109 -14.577312 4 C s 80 -10.469500 3 Cl s
44 -6.585335 2 C px 158 -6.016280 8 H s
168 5.946307 9 H s 17 4.902028 1 C pz
110 4.898065 4 C px 46 4.483371 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.160628D-01
MO Center= -8.5D-01, -3.6D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.379990 4 C s 43 -8.117502 2 C s
45 5.742482 2 C py 178 -4.147008 10 H s
14 3.775094 1 C s 46 -3.721898 2 C pz
111 3.069612 4 C py 147 -2.581051 7 H s
158 -2.220732 8 H s 177 -2.090513 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305287D-01
MO Center= -7.7D-01, -8.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.134760 2 C s 14 -15.155773 1 C s
44 -7.845618 2 C px 15 -3.879302 1 C px
80 -3.715079 3 Cl s 110 3.189210 4 C px
127 3.148431 5 H s 128 2.543416 5 H s
45 2.490667 2 C py 109 -2.500212 4 C s
Vector 47 Occ=0.000000D+00 E= 2.382947D-01
MO Center= -6.5D-01, -1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.073406 4 C s 43 -18.371311 2 C s
80 -11.559174 3 Cl s 45 9.040344 2 C py
14 7.381081 1 C s 110 -5.462118 4 C px
111 4.468999 4 C py 16 3.025693 1 C py
64 2.925632 3 Cl s 147 -2.929174 7 H s
Vector 48 Occ=0.000000D+00 E= 2.498517D-01
MO Center= 1.8D-01, -3.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.077994 2 C s 80 -19.432760 3 Cl s
14 -9.337348 1 C s 46 7.975823 2 C pz
82 4.318815 3 Cl py 137 -3.698959 6 H s
138 -3.523053 6 H s 110 3.496422 4 C px
83 3.391836 3 Cl pz 10 -3.005521 1 C s
Vector 49 Occ=0.000000D+00 E= 2.839734D-01
MO Center= 2.4D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.603940 2 C s 109 -9.483215 4 C s
14 -8.312052 1 C s 44 5.075744 2 C px
110 -4.898481 4 C px 177 -4.081212 10 H s
112 4.016116 4 C pz 128 -3.690953 5 H s
138 3.676400 6 H s 111 -3.570379 4 C py
Vector 50 Occ=0.000000D+00 E= 2.985679D-01
MO Center= -8.4D-01, -2.7D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.460267 1 C s 43 -19.271313 2 C s
10 9.525863 1 C s 109 8.822830 4 C s
39 -8.140955 2 C s 178 4.277397 10 H s
147 -4.055731 7 H s 148 -3.903769 7 H s
157 -3.628057 8 H s 105 3.031130 4 C s
Vector 51 Occ=0.000000D+00 E= 3.045417D-01
MO Center= 9.6D-03, -7.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.210655 1 C s 43 -8.759318 2 C s
110 6.622266 4 C px 109 -6.477215 4 C s
46 5.148899 2 C pz 138 -4.854559 6 H s
15 4.803705 1 C px 39 -3.974484 2 C s
45 -3.839137 2 C py 178 3.846142 10 H s
Vector 52 Occ=0.000000D+00 E= 3.372857D-01
MO Center= -6.9D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.247350 2 C s 109 -24.781253 4 C s
80 -18.475867 3 Cl s 46 7.975282 2 C pz
157 -5.753393 8 H s 177 -5.430905 10 H s
111 -5.167179 4 C py 14 5.130951 1 C s
110 4.735750 4 C px 167 -3.974515 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154799D-01
MO Center= -5.9D-01, -4.5D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.115521 4 C s 10 -5.768596 1 C s
14 -3.461931 1 C s 167 2.496742 9 H s
101 -2.442556 4 C s 44 -2.189891 2 C px
6 2.062859 1 C s 16 1.687696 1 C py
168 1.675998 9 H s 39 -1.618270 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216424D-01
MO Center= 1.6D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.038890 2 C s 109 -6.518723 4 C s
14 -6.120647 1 C s 105 -5.501645 4 C s
10 -4.672154 1 C s 80 -4.658563 3 Cl s
39 -2.600823 2 C s 46 2.612582 2 C pz
45 -2.434220 2 C py 82 2.078436 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.408906D-01
MO Center= -4.9D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.813367 2 C s 109 -6.263396 4 C s
46 5.081855 2 C pz 105 -3.986154 4 C s
10 -3.784944 1 C s 178 3.646137 10 H s
110 3.490732 4 C px 44 -3.360562 2 C px
39 3.300043 2 C s 80 -2.920266 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.473529D-01
MO Center= -3.1D-01, -8.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.361745 1 C s 43 4.604600 2 C s
128 4.234093 5 H s 110 3.870318 4 C px
80 -3.785615 3 Cl s 138 -3.559078 6 H s
147 -2.970582 7 H s 112 -2.746730 4 C pz
14 2.307834 1 C s 137 -2.279764 6 H s
Vector 57 Occ=0.000000D+00 E= 4.543685D-01
MO Center= 3.3D-01, -2.5D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.258239 4 C s 43 -9.296930 2 C s
105 -4.479976 4 C s 39 3.941072 2 C s
64 -3.099003 3 Cl s 45 2.947978 2 C py
14 2.374715 1 C s 111 2.112636 4 C py
148 -2.067602 7 H s 10 2.016534 1 C s
Vector 58 Occ=0.000000D+00 E= 4.778627D-01
MO Center= -1.2D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.230014 4 C s 39 -6.054107 2 C s
10 5.774924 1 C s 43 -3.823521 2 C s
64 2.864688 3 Cl s 14 -2.761366 1 C s
109 -2.496603 4 C s 17 -2.070172 1 C pz
46 2.058007 2 C pz 128 1.948059 5 H s
Vector 59 Occ=0.000000D+00 E= 4.920971D-01
MO Center= 8.9D-02, 1.2D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.889044 4 C s 10 6.173667 1 C s
43 -4.173284 2 C s 80 3.093946 3 Cl s
14 -2.809817 1 C s 39 -2.524513 2 C s
137 -1.802933 6 H s 6 -1.772875 1 C s
44 -1.695949 2 C px 16 -1.672223 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960088D-01
MO Center= 2.1D-01, 8.0D-01, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.719232 1 C s 39 -4.653434 2 C s
14 -4.454044 1 C s 44 -2.815104 2 C px
43 1.980915 2 C s 15 -1.873411 1 C px
77 1.746001 3 Cl px 6 -1.388879 1 C s
138 1.357321 6 H s 35 1.323198 2 C s
Vector 61 Occ=0.000000D+00 E= 5.068940D-01
MO Center= -2.3D-01, 1.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.591726 2 C s 14 -10.028040 1 C s
39 -8.065227 2 C s 10 7.811138 1 C s
109 -7.376490 4 C s 46 7.170753 2 C pz
80 -5.036796 3 Cl s 44 -4.122457 2 C px
178 4.034072 10 H s 45 -2.598610 2 C py
Vector 62 Occ=0.000000D+00 E= 5.197128D-01
MO Center= 3.1D-02, -2.8D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.235437 2 C s 14 -12.924507 1 C s
80 -6.484821 3 Cl s 105 -4.519183 4 C s
44 -3.200323 2 C px 15 -2.651913 1 C px
10 2.053526 1 C s 177 -2.029808 10 H s
40 1.920482 2 C px 64 1.797228 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.280048D-01
MO Center= 2.5D-01, -5.0D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.673353 2 C s 39 9.584018 2 C s
109 6.336615 4 C s 14 -3.591451 1 C s
105 -3.421501 4 C s 45 2.840772 2 C py
46 -2.826772 2 C pz 111 2.723277 4 C py
35 -2.531006 2 C s 44 -2.348756 2 C px
Vector 64 Occ=0.000000D+00 E= 5.462021D-01
MO Center= 2.6D-02, -8.8D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.021061 4 C s 109 -3.939724 4 C s
43 3.143015 2 C s 138 2.793966 6 H s
46 -1.923212 2 C pz 101 -1.878636 4 C s
168 1.830664 9 H s 110 -1.802485 4 C px
14 -1.708756 1 C s 112 1.694073 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542809D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.543123 2 C s 10 -7.368881 1 C s
14 3.739045 1 C s 177 -3.284502 10 H s
35 -3.141777 2 C s 6 2.102909 1 C s
158 -2.049226 8 H s 80 -1.986370 3 Cl s
53 -1.896036 2 C dxx 56 -1.886101 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.679044D-01
MO Center= -3.0D-01, -6.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.465102 4 C s 80 6.251317 3 Cl s
14 -5.617006 1 C s 10 -5.315153 1 C s
127 3.009259 5 H s 64 -2.964535 3 Cl s
167 2.392005 9 H s 46 -2.266798 2 C pz
137 2.125286 6 H s 15 -1.925396 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762315D-01
MO Center= -7.4D-01, -8.3D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.719487 2 C s 39 -7.061226 2 C s
14 -5.944796 1 C s 80 -3.666339 3 Cl s
105 3.558628 4 C s 109 -3.169087 4 C s
167 2.692396 9 H s 10 -2.510751 1 C s
110 2.410332 4 C px 46 2.007863 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.843651D-01
MO Center= -1.8D-01, -7.7D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.759424 1 C s 43 3.730002 2 C s
105 -3.605281 4 C s 137 2.274848 6 H s
128 -2.246517 5 H s 147 -2.146368 7 H s
14 -2.076600 1 C s 6 -1.991296 1 C s
168 1.976478 9 H s 112 1.821921 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.954640D-01
MO Center= -8.2D-01, -1.6D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.421850 2 C s 14 -6.420480 1 C s
105 -3.951479 4 C s 10 -3.207290 1 C s
147 3.156481 7 H s 12 -2.605052 1 C py
148 -2.565497 7 H s 44 -2.321596 2 C px
15 -2.202246 1 C px 40 1.996818 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115651D-01
MO Center= -6.5D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.065017 2 C s 80 -6.188742 3 Cl s
14 5.812075 1 C s 44 3.814113 2 C px
157 -2.544812 8 H s 11 -2.488344 1 C px
13 2.481504 1 C pz 158 2.488637 8 H s
15 2.473607 1 C px 109 2.449907 4 C s
Vector 71 Occ=0.000000D+00 E= 6.170345D-01
MO Center= -8.2D-01, -3.2D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.541447 2 C s 105 -4.727615 4 C s
43 3.270429 2 C s 109 -3.214797 4 C s
11 -2.397341 1 C px 157 -2.391848 8 H s
12 -1.740246 1 C py 127 1.599072 5 H s
41 -1.524635 2 C py 110 1.531688 4 C px
Vector 72 Occ=0.000000D+00 E= 6.189203D-01
MO Center= -3.0D-01, -3.8D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.627366 2 C s 109 -9.259650 4 C s
64 -3.700790 3 Cl s 39 3.614950 2 C s
10 -3.537253 1 C s 14 -2.702247 1 C s
110 2.638265 4 C px 167 -2.502087 9 H s
46 2.273855 2 C pz 45 -1.917523 2 C py
Vector 73 Occ=0.000000D+00 E= 6.359643D-01
MO Center= 7.1D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.247022 2 C s 14 -15.871185 1 C s
39 12.219516 2 C s 109 -10.281116 4 C s
10 -6.676425 1 C s 177 -6.024412 10 H s
64 -5.416866 3 Cl s 105 -4.029804 4 C s
15 -2.831771 1 C px 178 -2.679873 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620434D-01
MO Center= 2.6D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.673517 2 C s 109 -10.158712 4 C s
10 6.458963 1 C s 110 5.170587 4 C px
46 4.821240 2 C pz 137 -4.029141 6 H s
64 -3.732885 3 Cl s 80 -3.614222 3 Cl s
39 -3.584191 2 C s 44 -3.524504 2 C px
Vector 75 Occ=0.000000D+00 E= 6.703750D-01
MO Center= -4.6D-01, -4.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.979946 4 C s 14 -8.490122 1 C s
43 -7.819597 2 C s 10 -7.505672 1 C s
64 7.034020 3 Cl s 157 3.960858 8 H s
167 3.257869 9 H s 45 3.163663 2 C py
177 2.770270 10 H s 63 -2.490267 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.965986D-01
MO Center= 2.9D-02, -5.0D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.399942 4 C s 39 9.556409 2 C s
80 -9.478741 3 Cl s 109 8.619820 4 C s
10 4.967782 1 C s 45 4.721719 2 C py
107 -4.608590 4 C py 41 -4.421787 2 C py
43 4.167023 2 C s 40 2.945473 2 C px
Vector 77 Occ=0.000000D+00 E= 7.330744D-01
MO Center= -2.3D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.892681 2 C s 109 -12.726285 4 C s
39 -10.993823 2 C s 80 -9.993595 3 Cl s
105 5.417087 4 C s 46 4.469680 2 C pz
64 4.295450 3 Cl s 35 3.870115 2 C s
14 3.706363 1 C s 111 -3.184876 4 C py
Vector 78 Occ=0.000000D+00 E= 7.417224D-01
MO Center= -5.4D-01, -5.7D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.012388 2 C s 39 -14.835669 2 C s
14 -11.411572 1 C s 10 11.079752 1 C s
109 -6.950957 4 C s 40 4.642016 2 C px
35 3.869333 2 C s 11 3.395903 1 C px
44 -2.722054 2 C px 15 -2.550120 1 C px
Vector 79 Occ=0.000000D+00 E= 7.945858D-01
MO Center= -1.5D-01, -4.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.905182 2 C s 39 -10.812515 2 C s
14 -8.697464 1 C s 10 5.224720 1 C s
105 3.801279 4 C s 35 3.030657 2 C s
80 -2.706159 3 Cl s 109 -2.090493 4 C s
11 2.038033 1 C px 15 -1.894375 1 C px
Vector 80 Occ=0.000000D+00 E= 8.110584D-01
MO Center= -3.5D-01, -6.5D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.558631 1 C s 39 3.409283 2 C s
106 -2.350445 4 C px 109 2.327762 4 C s
105 -2.280562 4 C s 43 -2.069338 2 C s
12 2.042353 1 C py 136 1.866656 6 H s
147 -1.662063 7 H s 40 1.553346 2 C px
Vector 81 Occ=0.000000D+00 E= 8.507420D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.462023 1 C s 14 -4.590764 1 C s
39 -4.219733 2 C s 105 -2.951505 4 C s
43 2.221333 2 C s 64 2.043201 3 Cl s
109 1.787650 4 C s 6 -1.744106 1 C s
11 1.484798 1 C px 110 -1.435411 4 C px
Vector 82 Occ=0.000000D+00 E= 8.712146D-01
MO Center= 1.6D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.879276 2 C s 64 7.606815 3 Cl s
39 -5.806844 2 C s 80 -4.887164 3 Cl s
63 -2.842486 3 Cl s 105 -2.558477 4 C s
10 1.948419 1 C s 90 -1.785645 3 Cl dxx
93 -1.510647 3 Cl dyy 35 1.478881 2 C s
Vector 83 Occ=0.000000D+00 E= 9.117321D-01
MO Center= -4.3D-01, -6.7D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745597 2 C s 80 -1.960964 3 Cl s
109 -1.755495 4 C s 40 -1.484971 2 C px
106 1.473174 4 C px 136 -1.441763 6 H s
44 1.349048 2 C px 41 1.239628 2 C py
42 -1.145755 2 C pz 128 -1.007546 5 H s
Vector 84 Occ=0.000000D+00 E= 9.601862D-01
MO Center= -1.5D-01, -1.2D+00, -5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.631059 4 C px 39 2.212578 2 C s
40 -1.598976 2 C px 43 -1.501362 2 C s
42 1.454089 2 C pz 136 -1.266976 6 H s
14 1.222906 1 C s 108 -1.166780 4 C pz
110 -1.044573 4 C px 126 1.042423 5 H s
Vector 85 Occ=0.000000D+00 E= 9.726087D-01
MO Center= 1.6D-01, -1.0D+00, -5.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.834217 2 C s 109 -6.251912 4 C s
10 -4.978518 1 C s 105 3.975282 4 C s
64 3.561474 3 Cl s 39 -3.183673 2 C s
42 -2.573657 2 C pz 80 -2.342382 3 Cl s
40 -1.766249 2 C px 6 1.577459 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011132D+00
MO Center= -5.1D-01, -4.3D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.525733 2 C s 42 4.336393 2 C pz
40 -3.176057 2 C px 41 -3.103736 2 C py
105 -3.106800 4 C s 176 2.522877 10 H s
106 2.180945 4 C px 177 2.041105 10 H s
43 -2.005382 2 C s 13 -1.748519 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042122D+00
MO Center= -4.0D-01, -7.4D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.801586 2 C s 43 -3.709877 2 C s
105 -3.039073 4 C s 10 -3.021249 1 C s
14 2.558212 1 C s 46 -2.308357 2 C pz
64 2.209899 3 Cl s 41 -1.804816 2 C py
109 1.809546 4 C s 110 -1.637460 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059789D+00
MO Center= 4.4D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.102576 3 Cl s 39 -5.023003 2 C s
14 -2.592545 1 C s 63 -2.033620 3 Cl s
35 1.957916 2 C s 41 -1.568062 2 C py
58 1.422187 2 C dzz 10 -1.392637 1 C s
177 1.388597 10 H s 78 -1.324476 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088982D+00
MO Center= -7.2D-01, -4.7D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.921593 2 C s 105 -5.297076 4 C s
39 4.771017 2 C s 109 -2.205215 4 C s
12 -2.118273 1 C py 64 -1.818259 3 Cl s
80 -1.727992 3 Cl s 101 1.696373 4 C s
107 -1.578419 4 C py 146 1.386317 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109084D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.806567 1 C s 43 -2.632876 2 C s
105 2.303176 4 C s 41 2.180257 2 C py
64 2.167895 3 Cl s 109 -2.012979 4 C s
39 -1.957924 2 C s 40 -1.733769 2 C px
12 -1.649413 1 C py 146 1.329959 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158556D+00
MO Center= -9.2D-01, -4.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.066071 2 C pz 13 3.988110 1 C pz
10 3.620889 1 C s 39 -2.542701 2 C s
43 -1.986490 2 C s 64 1.767862 3 Cl s
166 1.731655 9 H s 6 -1.664785 1 C s
41 -1.630434 2 C py 35 1.572787 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186470D+00
MO Center= -9.4D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.576836 2 C s 39 7.097866 2 C s
14 -4.782015 1 C s 10 -4.284352 1 C s
64 -3.775857 3 Cl s 105 -3.214699 4 C s
44 -2.440107 2 C px 109 -2.386361 4 C s
41 -2.135225 2 C py 27 2.071832 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197083D+00
MO Center= -5.4D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.002570 2 C s 109 -4.369235 4 C s
41 3.958580 2 C py 10 -3.386065 1 C s
64 -3.110038 3 Cl s 46 2.859100 2 C pz
105 -2.704044 4 C s 101 2.616304 4 C s
119 2.395002 4 C dxx 45 -2.340214 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214435D+00
MO Center= -2.8D-01, -7.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.601591 2 C s 39 4.419308 2 C s
14 3.476670 1 C s 42 2.444842 2 C pz
109 2.323907 4 C s 41 -2.101268 2 C py
10 -1.953301 1 C s 35 -1.774707 2 C s
64 -1.767838 3 Cl s 12 1.477830 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237111D+00
MO Center= -4.6D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.683841 4 C s 43 -4.089015 2 C s
101 -3.842322 4 C s 119 -2.763366 4 C dxx
10 -2.747297 1 C s 46 -2.663214 2 C pz
124 -2.637823 4 C dzz 109 1.762700 4 C s
122 -1.684348 4 C dyy 6 1.656722 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268572D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.775177 2 C s 105 -10.457416 4 C s
39 9.447469 2 C s 14 -4.879287 1 C s
107 -4.089282 4 C py 10 -3.694528 1 C s
80 -2.722843 3 Cl s 101 2.735476 4 C s
124 2.349747 4 C dzz 106 2.310575 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282747D+00
MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.685591 1 C s 105 -4.068060 4 C s
11 3.539270 1 C px 6 -3.280937 1 C s
29 -3.009716 1 C dzz 109 2.564015 4 C s
40 2.536141 2 C px 27 -2.344207 1 C dyy
157 -1.878310 8 H s 35 -1.575499 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316655D+00
MO Center= -1.0D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.252770 2 C px 43 -4.206385 2 C s
10 3.497331 1 C s 109 3.047395 4 C s
11 2.395232 1 C px 105 -1.990374 4 C s
107 -1.981907 4 C py 24 1.889217 1 C dxx
127 -1.760364 5 H s 110 -1.663944 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338381D+00
MO Center= -9.0D-01, -5.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.000853 4 C s 41 3.625806 2 C py
10 -3.458929 1 C s 109 -2.951430 4 C s
107 2.752741 4 C py 64 -2.634535 3 Cl s
80 2.317956 3 Cl s 14 2.218820 1 C s
44 2.074539 2 C px 40 -2.059326 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341031D+00
MO Center= -5.6D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.019771 2 C s 39 7.324085 2 C s
109 5.615963 4 C s 14 3.322631 1 C s
105 -3.183242 4 C s 35 -3.014624 2 C s
58 -2.935861 2 C dzz 10 2.138855 1 C s
53 -1.828803 2 C dxx 11 1.795664 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385240D+00
MO Center= -8.2D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.734907 1 C s 43 -2.707066 2 C s
40 -2.634088 2 C px 39 -2.531133 2 C s
119 2.174123 4 C dxx 136 -2.078869 6 H s
11 1.873011 1 C px 101 1.863523 4 C s
122 1.523811 4 C dyy 109 1.455129 4 C s
Vector 102 Occ=0.000000D+00 E= 1.402199D+00
MO Center= -3.4D-01, -5.1D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.420924 1 C s 6 3.217777 1 C s
39 -3.217791 2 C s 43 2.932768 2 C s
24 2.798003 1 C dxx 40 2.452676 2 C px
27 2.192734 1 C dyy 146 -2.103781 7 H s
29 1.746989 1 C dzz 57 1.709798 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431319D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.420046 2 C s 146 -2.754966 7 H s
39 -2.601361 2 C s 101 2.545659 4 C s
10 -2.485141 1 C s 119 2.374954 4 C dxx
41 2.316118 2 C py 14 -2.249563 1 C s
177 -2.167069 10 H s 80 -2.153288 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.452727D+00
MO Center= -1.7D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.359833 2 C s 39 -5.731799 2 C s
109 -3.421227 4 C s 40 3.229914 2 C px
14 -3.144555 1 C s 6 2.986081 1 C s
29 2.769078 1 C dzz 24 2.679776 1 C dxx
56 2.598252 2 C dyy 35 2.406419 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479456D+00
MO Center= -4.6D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.480700 2 C s 109 -6.911103 4 C s
39 5.850954 2 C s 177 -3.792810 10 H s
14 -3.623829 1 C s 80 -2.863679 3 Cl s
28 -1.937308 1 C dyz 10 -1.665783 1 C s
40 -1.560115 2 C px 26 1.441421 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484712D+00
MO Center= 4.5D-01, -1.3D+00, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.166860 2 C s 43 -5.183236 2 C s
10 -3.658846 1 C s 109 3.340986 4 C s
137 -2.839948 6 H s 106 2.308978 4 C px
35 -2.167101 2 C s 56 -2.041950 2 C dyy
126 1.933738 5 H s 120 -1.900712 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498682D+00
MO Center= -1.0D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.648442 4 C s 109 -5.272067 4 C s
43 3.815591 2 C s 39 -3.272315 2 C s
156 3.256432 8 H s 166 -3.016820 9 H s
28 2.764634 1 C dyz 13 -2.686448 1 C pz
35 2.657485 2 C s 101 -2.586192 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510486D+00
MO Center= -3.8D-01, -7.5D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.664106 1 C s 43 -7.312919 2 C s
109 4.011723 4 C s 6 -3.949307 1 C s
29 -3.872659 1 C dzz 14 -2.866594 1 C s
166 2.816279 9 H s 24 -2.583079 1 C dxx
27 -2.586508 1 C dyy 80 2.481924 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527785D+00
MO Center= -4.3D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.184854 1 C s 43 8.694585 2 C s
39 -7.144402 2 C s 6 -4.556366 1 C s
14 -3.625413 1 C s 29 -3.524564 1 C dzz
35 3.477086 2 C s 105 3.354568 4 C s
58 3.007356 2 C dzz 156 2.929851 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577415D+00
MO Center= -3.2D-01, -6.5D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.818291 4 C s 109 -5.258245 4 C s
43 3.244661 2 C s 39 -2.790614 2 C s
14 2.748593 1 C s 26 -2.664768 1 C dxz
57 2.552154 2 C dyz 124 -2.522084 4 C dzz
166 2.370983 9 H s 122 -2.286554 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596359D+00
MO Center= -6.4D-01, -5.4D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.564166 2 C s 10 -10.115763 1 C s
43 -10.127994 2 C s 109 6.384640 4 C s
35 -4.777656 2 C s 58 -4.255901 2 C dzz
56 -4.115906 2 C dyy 53 -3.844963 2 C dxx
105 -2.954923 4 C s 157 2.613191 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619947D+00
MO Center= -6.5D-01, -3.4D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.424830 2 C s 105 -5.959090 4 C s
10 4.757071 1 C s 14 -4.261619 1 C s
176 -3.863050 10 H s 55 -3.557158 2 C dxz
26 -3.069622 1 C dxz 177 -2.830424 10 H s
80 -2.248286 3 Cl s 57 -2.219954 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.631971D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.626803 2 C s 14 9.489391 1 C s
43 -6.238461 2 C s 105 -5.916845 4 C s
35 -5.253874 2 C s 58 -4.384839 2 C dzz
6 3.635626 1 C s 176 3.444326 10 H s
56 -3.322388 2 C dyy 11 -3.225644 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729068D+00
MO Center= -2.8D-01, -7.6D-01, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.752135 3 Cl s 136 -5.268400 6 H s
109 4.640646 4 C s 119 4.463286 4 C dxx
10 4.214607 1 C s 43 -3.368114 2 C s
6 -3.299680 1 C s 27 -3.259282 1 C dyy
101 3.177125 4 C s 176 3.074456 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760859D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.921845 2 C s 14 4.571757 1 C s
80 -4.519169 3 Cl s 126 -4.373800 5 H s
6 3.600775 1 C s 54 3.499263 2 C dxy
64 3.207338 3 Cl s 101 3.200202 4 C s
123 -3.150854 4 C dyz 53 -2.889298 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829045D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.667278 3 Cl s 39 -5.959507 2 C s
80 -5.513469 3 Cl s 90 -4.442223 3 Cl dxx
93 -4.444085 3 Cl dyy 95 -4.461978 3 Cl dzz
35 3.140630 2 C s 53 2.809311 2 C dxx
58 2.528980 2 C dzz 136 2.465200 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353006D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.119451 4 C s 74 -1.575188 3 Cl px
14 -1.514544 1 C s 43 -1.445040 2 C s
71 1.415783 3 Cl px 75 1.287819 3 Cl py
72 -1.154090 3 Cl py 77 0.931554 3 Cl px
78 -0.820300 3 Cl py 146 -0.702604 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370500D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.583597 2 C s 39 -2.736978 2 C s
76 1.568950 3 Cl pz 73 -1.411378 3 Cl pz
80 -1.293035 3 Cl s 74 -1.252740 3 Cl px
109 -1.198512 4 C s 14 -1.175454 1 C s
71 1.109418 3 Cl px 10 1.098560 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454401D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.617586 2 C s 39 3.051409 2 C s
14 -2.186104 1 C s 105 -1.901922 4 C s
10 -1.869882 1 C s 109 -1.502934 4 C s
85 1.154777 3 Cl dxy 6 0.850797 1 C s
46 0.787024 2 C pz 80 -0.766323 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474951D+00
MO Center= 4.2D-01, 8.6D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.149177 2 C s 105 -2.006488 4 C s
109 -1.817510 4 C s 10 1.645530 1 C s
14 1.273946 1 C s 80 -1.002407 3 Cl s
107 -0.944640 4 C py 46 0.847973 2 C pz
40 0.815529 2 C px 86 -0.814149 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485080D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.021255 3 Cl s 75 1.492948 3 Cl py
109 -1.368691 4 C s 42 1.277606 2 C pz
76 1.251952 3 Cl pz 39 1.147987 2 C s
45 -1.110746 2 C py 72 -1.113944 3 Cl py
73 -0.919444 3 Cl pz 43 -0.824488 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534543D+00
MO Center= 1.2D-01, 5.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.650106 2 C s 40 -1.494651 2 C px
10 -1.393870 1 C s 86 1.142807 3 Cl dxz
101 1.103782 4 C s 126 -1.067686 5 H s
136 -1.070332 6 H s 156 1.070640 8 H s
43 0.941105 2 C s 92 -0.923449 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581797D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.080131 2 C s 14 2.966312 1 C s
43 -2.952424 2 C s 109 1.696531 4 C s
46 1.207568 2 C pz 41 -1.188900 2 C py
105 -1.033234 4 C s 80 -0.995148 3 Cl s
177 0.918777 10 H s 178 0.875779 10 H s
Vector 124 Occ=0.000000D+00 E= 2.643898D+00
MO Center= -9.9D-01, -2.2D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.897138 2 C s 176 2.680920 10 H s
146 -2.643446 7 H s 39 -2.517502 2 C s
109 -2.449700 4 C s 156 2.222712 8 H s
13 -1.835776 1 C pz 42 1.718607 2 C pz
136 -1.432144 6 H s 14 -1.200455 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732226D+00
MO Center= 1.1D-01, 2.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.822103 3 Cl s 43 3.578020 2 C s
39 2.851693 2 C s 14 -2.178886 1 C s
136 2.110260 6 H s 166 -1.717909 9 H s
42 1.324004 2 C pz 94 -1.307693 3 Cl dyz
90 1.185047 3 Cl dxx 88 1.056815 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748063D+00
MO Center= -1.4D-01, -3.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.037800 3 Cl s 109 4.065931 4 C s
43 -2.774081 2 C s 166 -2.703588 9 H s
136 2.414271 6 H s 39 -2.079248 2 C s
41 -1.674125 2 C py 63 -1.538067 3 Cl s
45 1.427481 2 C py 90 -1.383078 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.772012D+00
MO Center= 2.2D-01, -1.4D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.744586 5 H s 109 2.180669 4 C s
128 -1.440951 5 H s 14 1.429569 1 C s
43 -1.420695 2 C s 101 -1.350533 4 C s
108 -1.337708 4 C pz 125 -1.227251 5 H s
110 -1.050728 4 C px 44 1.012188 2 C px
Vector 128 Occ=0.000000D+00 E= 2.842529D+00
MO Center= -2.3D-01, -7.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.268248 7 H s 10 2.253472 1 C s
14 -2.066731 1 C s 136 2.059530 6 H s
43 1.363581 2 C s 101 -1.335529 4 C s
39 -1.266251 2 C s 12 1.225985 1 C py
156 -0.986195 8 H s 119 -0.916402 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.868335D+00
MO Center= 2.7D-01, -9.8D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.621839 2 C s 176 2.406812 10 H s
136 2.239322 6 H s 126 -2.074587 5 H s
106 -1.805522 4 C px 146 -1.743282 7 H s
110 1.486187 4 C px 12 1.462020 1 C py
166 1.427362 9 H s 109 -1.293007 4 C s
Vector 130 Occ=0.000000D+00 E= 2.930110D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.522045 10 H s 42 2.117746 2 C pz
156 -1.760731 8 H s 136 -1.730968 6 H s
41 -1.563146 2 C py 35 -1.496698 2 C s
178 -1.451365 10 H s 106 1.442643 4 C px
46 -1.385339 2 C pz 146 1.359258 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972640D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.589521 1 C s 43 -5.312971 2 C s
166 3.024934 9 H s 156 2.670708 8 H s
136 2.224874 6 H s 10 -2.107787 1 C s
101 -2.024096 4 C s 6 -1.825551 1 C s
109 1.691882 4 C s 126 1.644041 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036963D+00
MO Center= -4.3D-01, -7.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.608870 8 H s 10 2.445066 1 C s
126 2.106659 5 H s 105 -1.509724 4 C s
166 -1.284712 9 H s 106 1.166922 4 C px
123 0.975839 4 C dyz 36 0.874138 2 C px
43 0.873407 2 C s 164 0.861647 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138727D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.495120 7 H s 136 1.889145 6 H s
105 -1.678371 4 C s 43 -1.476355 2 C s
109 1.471066 4 C s 12 -1.283950 1 C py
10 -1.043649 1 C s 176 -0.822236 10 H s
120 0.802732 4 C dxy 126 0.791658 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201278D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.097204 9 H s 43 1.945614 2 C s
176 1.400726 10 H s 28 1.230652 1 C dyz
42 1.212252 2 C pz 13 -1.152767 1 C pz
156 1.075576 8 H s 40 -0.930612 2 C px
80 -0.896355 3 Cl s 26 0.858216 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238721D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.636841 2 C s 109 -1.913587 4 C s
156 1.740596 8 H s 39 -1.710043 2 C s
14 -1.546977 1 C s 146 -1.292337 7 H s
26 1.120447 1 C dxz 40 0.847128 2 C px
176 -0.844945 10 H s 20 -0.818323 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.273094D+00
MO Center= 2.1D-01, -1.4D+00, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.157205 5 H s 105 -1.912037 4 C s
43 1.355083 2 C s 121 1.266564 4 C dxz
123 1.122443 4 C dyz 166 1.057182 9 H s
156 1.038151 8 H s 10 -1.006839 1 C s
115 -0.962049 4 C dxz 146 0.937983 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290696D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.620667 1 C s 39 -1.760466 2 C s
40 1.559517 2 C px 120 -1.497514 4 C dxy
109 1.482343 4 C s 166 -1.301400 9 H s
114 1.007920 4 C dxy 106 -0.898640 4 C px
53 0.843682 2 C dxx 177 -0.841378 10 H s
Vector 138 Occ=0.000000D+00 E= 3.345901D+00
MO Center= 2.5D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.289518 2 C s 109 -1.883317 4 C s
42 -1.648551 2 C pz 39 -1.620320 2 C s
35 1.602037 2 C s 80 -1.505233 3 Cl s
64 1.453985 3 Cl s 41 -1.417483 2 C py
156 1.408636 8 H s 123 1.240010 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399241D+00
MO Center= -1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.049824 4 C s 10 -3.057865 1 C s
41 1.474836 2 C py 6 1.320999 1 C s
137 1.277160 6 H s 120 -1.236957 4 C dxy
29 1.190177 1 C dzz 106 -1.164611 4 C px
39 -1.120552 2 C s 107 1.093359 4 C py
Vector 140 Occ=0.000000D+00 E= 3.418848D+00
MO Center= -7.1D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.415808 1 C s 39 -3.108043 2 C s
43 -3.118849 2 C s 11 2.520760 1 C px
126 -2.215300 5 H s 40 2.142586 2 C px
109 2.056209 4 C s 6 -1.715318 1 C s
101 1.665619 4 C s 146 1.555236 7 H s
Vector 141 Occ=0.000000D+00 E= 3.452335D+00
MO Center= 1.6D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.655541 2 C s 6 1.598803 1 C s
35 -1.557766 2 C s 156 -1.552937 8 H s
146 -1.439648 7 H s 109 1.342486 4 C s
53 -1.306616 2 C dxx 57 1.263522 2 C dyz
27 1.231497 1 C dyy 39 1.154963 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508313D+00
MO Center= -6.8D-01, -5.8D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.820490 2 C s 109 -2.114615 4 C s
136 -1.975155 6 H s 42 -1.870362 2 C pz
101 1.826146 4 C s 41 1.768962 2 C py
176 -1.496106 10 H s 119 1.307847 4 C dxx
126 -1.223478 5 H s 11 -1.142687 1 C px
Vector 143 Occ=0.000000D+00 E= 3.523451D+00
MO Center= -3.4D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.296817 2 C s 10 -2.622750 1 C s
40 -2.470863 2 C px 11 -1.820846 1 C px
105 -1.813869 4 C s 101 1.732803 4 C s
43 -1.444639 2 C s 14 1.384565 1 C s
126 -1.369158 5 H s 26 -1.245107 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.535569D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.860348 2 C py 43 1.758027 2 C s
10 1.741876 1 C s 39 -1.588088 2 C s
25 -1.524637 1 C dxy 12 -1.430263 1 C py
28 1.295334 1 C dyz 11 1.204980 1 C px
42 1.178762 2 C pz 13 -1.112800 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.556095D+00
MO Center= -6.2D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.668885 4 C s 109 -1.959578 4 C s
156 -1.887635 8 H s 57 -1.820617 2 C dyz
176 -1.825815 10 H s 40 -1.777216 2 C px
10 -1.744677 1 C s 107 1.493393 4 C py
9 1.475149 1 C pz 39 -1.438055 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586273D+00
MO Center= -4.0D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.969496 2 C s 109 2.778038 4 C s
105 -2.378446 4 C s 43 -2.330108 2 C s
42 1.867488 2 C pz 41 -1.698964 2 C py
176 1.561631 10 H s 106 1.526691 4 C px
58 -1.270137 2 C dzz 45 1.257146 2 C py
Vector 147 Occ=0.000000D+00 E= 3.630785D+00
MO Center= -4.8D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.137259 4 C s 39 3.055739 2 C s
54 -2.481114 2 C dxy 43 2.256603 2 C s
55 2.201626 2 C dxz 107 -2.173185 4 C py
25 -1.424382 1 C dxy 103 -1.334952 4 C py
80 -1.281770 3 Cl s 14 -1.251889 1 C s
Vector 148 Occ=0.000000D+00 E= 3.659939D+00
MO Center= -4.1D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.594636 2 C s 176 -3.456907 10 H s
6 3.128696 1 C s 156 -2.838431 8 H s
14 -2.456343 1 C s 166 -2.372663 9 H s
35 2.140380 2 C s 29 2.093514 1 C dzz
40 1.952942 2 C px 56 1.832459 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689333D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.019686 8 H s 9 2.912530 1 C pz
166 2.676148 9 H s 13 2.306221 1 C pz
28 -2.295705 1 C dyz 43 2.153455 2 C s
57 2.050849 2 C dyz 176 2.006764 10 H s
146 1.757166 7 H s 27 -1.650836 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.708610D+00
MO Center= -6.2D-01, -4.7D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.982953 2 C s 126 -2.862948 5 H s
146 2.673973 7 H s 8 -2.346022 1 C py
109 -2.249969 4 C s 166 -2.194635 9 H s
101 1.908005 4 C s 25 1.658277 1 C dxy
136 -1.657532 6 H s 12 -1.493825 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726293D+00
MO Center= -4.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.971876 2 C s 14 -3.088813 1 C s
109 -2.828794 4 C s 136 -2.552670 6 H s
101 2.446571 4 C s 176 -2.240630 10 H s
119 2.197962 4 C dxx 146 -2.031596 7 H s
58 1.966986 2 C dzz 12 1.729501 1 C py
Vector 152 Occ=0.000000D+00 E= 3.800272D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.711851 7 H s 120 -1.559647 4 C dxy
54 -1.522634 2 C dxy 136 -1.503017 6 H s
102 1.402257 4 C px 126 1.180246 5 H s
123 1.129108 4 C dyz 119 1.063210 4 C dxx
8 -1.025964 1 C py 27 -0.819974 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.839946D+00
MO Center= -6.6D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.334027 6 H s 102 2.213605 4 C px
120 -1.931731 4 C dxy 146 1.689470 7 H s
39 -1.660057 2 C s 123 1.613242 4 C dyz
126 1.542414 5 H s 119 1.390521 4 C dxx
109 -1.247006 4 C s 104 -1.090856 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.934653D+00
MO Center= -3.8D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.956585 2 C s 109 -0.829881 4 C s
25 -0.786355 1 C dxy 176 -0.782731 10 H s
129 0.577890 5 H px 136 0.550287 6 H s
102 -0.539157 4 C px 8 0.534180 1 C py
132 -0.512988 5 H px 106 0.505057 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964299D+00
MO Center= 4.1D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.768599 1 C s 43 -2.646025 2 C s
15 0.872121 1 C px 105 0.852481 4 C s
44 0.813883 2 C px 11 -0.654901 1 C px
136 -0.656760 6 H s 140 0.623605 6 H py
57 0.582834 2 C dyz 143 -0.582713 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974950D+00
MO Center= 8.1D-01, -1.8D+00, -2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.120428 2 C s 39 1.681716 2 C s
10 -0.993228 1 C s 80 -0.974800 3 Cl s
141 0.888326 6 H pz 109 -0.846904 4 C s
64 -0.823129 3 Cl s 144 -0.789372 6 H pz
108 0.733750 4 C pz 14 -0.658999 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983316D+00
MO Center= -6.1D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.764732 1 C s 109 -1.573971 4 C s
43 1.527359 2 C s 46 1.351896 2 C pz
11 -1.317658 1 C px 136 -1.299156 6 H s
80 -1.228758 3 Cl s 39 -1.217051 2 C s
110 1.115682 4 C px 176 1.086166 10 H s
Vector 158 Occ=0.000000D+00 E= 4.038432D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.224507 2 C s 136 1.229292 6 H s
42 1.191052 2 C pz 176 1.061243 10 H s
119 -0.897044 4 C dxx 105 -0.886132 4 C s
64 -0.876337 3 Cl s 35 -0.852240 2 C s
177 0.849113 10 H s 40 -0.756513 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058410D+00
MO Center= -1.1D+00, -5.2D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.342587 1 C s 43 -1.920029 2 C s
11 -1.258891 1 C px 44 0.989877 2 C px
39 -0.925382 2 C s 105 0.895027 4 C s
126 -0.897909 5 H s 147 -0.890412 7 H s
6 0.874420 1 C s 146 -0.833939 7 H s
Vector 160 Occ=0.000000D+00 E= 4.096875D+00
MO Center= -2.7D-01, -1.9D-01, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.999987 2 C s 43 -1.661347 2 C s
105 -1.554681 4 C s 41 -1.470698 2 C py
14 1.108530 1 C s 40 -1.053781 2 C px
64 0.897984 3 Cl s 166 -0.710098 9 H s
136 0.705194 6 H s 35 -0.675602 2 C s
Vector 161 Occ=0.000000D+00 E= 4.104234D+00
MO Center= -3.6D-01, -8.9D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.112914 2 C s 105 -1.529542 4 C s
107 -1.195476 4 C py 101 1.028328 4 C s
13 0.887347 1 C pz 119 0.751733 4 C dxx
14 0.706977 1 C s 35 -0.677870 2 C s
157 -0.674221 8 H s 151 0.613119 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136145D+00
MO Center= -2.9D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.063124 4 C s 41 1.330108 2 C py
42 -1.117659 2 C pz 39 -0.941634 2 C s
107 0.923750 4 C py 182 0.921861 10 H px
10 -0.912033 1 C s 179 -0.894778 10 H px
43 -0.838026 2 C s 40 -0.833351 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148838D+00
MO Center= -1.4D+00, -2.5D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.950017 1 C py 41 -0.954351 2 C py
13 0.903661 1 C pz 10 0.891568 1 C s
28 0.801950 1 C dyz 160 0.773178 8 H py
163 -0.774814 8 H py 40 0.767935 2 C px
151 0.658671 7 H pz 154 -0.654239 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.178493D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.183691 2 C s 105 -1.832205 4 C s
10 -1.375359 1 C s 107 -1.367344 4 C py
12 1.076677 1 C py 106 1.009499 4 C px
136 -0.890782 6 H s 41 -0.863295 2 C py
119 0.843048 4 C dxx 35 -0.698529 2 C s
Vector 165 Occ=0.000000D+00 E= 4.257746D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.812400 2 C s 105 -3.006274 4 C s
136 1.909420 6 H s 126 1.864007 5 H s
121 1.736528 4 C dxz 43 1.554836 2 C s
103 1.474404 4 C py 10 -1.278481 1 C s
11 -1.196706 1 C px 37 1.104808 2 C py
Vector 166 Occ=0.000000D+00 E= 4.289288D+00
MO Center= -1.5D+00, -4.3D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.549588 2 C s 10 1.984970 1 C s
64 -1.780371 3 Cl s 109 -1.788021 4 C s
14 1.722458 1 C s 136 1.337354 6 H s
40 -1.258009 2 C px 39 1.148161 2 C s
119 -1.124254 4 C dxx 7 -1.099483 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533488D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.424782 2 C s 80 -3.027885 3 Cl s
14 2.149618 1 C s 109 -1.612646 4 C s
177 -1.299466 10 H s 64 1.209089 3 Cl s
6 0.976820 1 C s 46 0.973678 2 C pz
157 -0.899590 8 H s 137 -0.842307 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604700D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.298079 3 Cl s 63 6.879978 3 Cl s
90 -4.371904 3 Cl dxx 93 -4.330115 3 Cl dyy
95 -4.306829 3 Cl dzz 62 -3.725028 3 Cl s
109 3.453334 4 C s 84 -3.237714 3 Cl dxx
87 -3.239583 3 Cl dyy 89 -3.249095 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804102D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553545 2 C px 43 -1.379217 2 C s
7 1.334201 1 C px 103 -1.209246 4 C py
40 1.142904 2 C px 64 -1.069599 3 Cl s
80 0.954666 3 Cl s 37 -0.948201 2 C py
6 0.897761 1 C s 24 0.897277 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918588D+00
MO Center= 4.8D-01, -1.7D+00, -3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.260844 2 C s 110 1.016971 4 C px
127 1.020149 5 H s 137 -0.979586 6 H s
102 -0.970210 4 C px 114 0.897920 4 C dxy
14 -0.876054 1 C s 104 0.825809 4 C pz
109 -0.799558 4 C s 139 -0.734818 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961778D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.633526 2 C s 14 -1.792574 1 C s
177 -1.198686 10 H s 37 -1.041273 2 C py
56 0.992202 2 C dyy 109 -0.937481 4 C s
38 0.931288 2 C pz 103 -0.907535 4 C py
178 -0.900545 10 H s 101 -0.860913 4 C s
Vector 172 Occ=0.000000D+00 E= 5.029569D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.388720 1 C pz 166 1.300973 9 H s
22 -1.201351 1 C dyz 64 -1.021491 3 Cl s
55 0.952232 2 C dxz 126 -0.937020 5 H s
80 0.843354 3 Cl s 176 0.836659 10 H s
20 -0.804753 1 C dxz 8 0.753275 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046336D+00
MO Center= -1.6D+00, -3.4D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.830318 2 C s 109 -2.439511 4 C s
8 1.400780 1 C py 146 -1.257258 7 H s
54 1.074691 2 C dxy 39 -1.027383 2 C s
150 0.902338 7 H py 19 -0.840976 1 C dxy
14 -0.813263 1 C s 9 -0.772343 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662409D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.354334 4 C s 105 5.085298 4 C s
39 4.572115 2 C s 43 -3.372697 2 C s
113 -2.888183 4 C dxx 116 -2.891106 4 C dyy
118 -2.884306 4 C dzz 35 2.524849 2 C s
119 -2.107265 4 C dxx 124 -2.074944 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785635D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.753398 2 C s 6 4.805433 1 C s
10 4.064412 1 C s 35 3.931540 2 C s
105 -3.531657 4 C s 43 -3.175602 2 C s
18 -2.227168 1 C dxx 47 -2.225698 2 C dxx
21 -2.191906 1 C dyy 23 -2.197175 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.821850D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.595666 1 C s 39 -6.238164 2 C s
6 4.485964 1 C s 35 -3.302004 2 C s
105 3.127432 4 C s 21 -2.375972 1 C dyy
23 -2.375084 1 C dzz 18 -2.303691 1 C dxx
29 -2.111048 1 C dzz 27 -2.093042 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441424D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024912 3 Cl s 63 4.806579 3 Cl s
61 -3.154024 3 Cl s 84 -2.580335 3 Cl dxx
87 -2.582787 3 Cl dyy 89 -2.582489 3 Cl dzz
90 -2.009428 3 Cl dxx 93 -1.995488 3 Cl dyy
95 -1.996408 3 Cl dzz 80 -1.478033 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613402D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.568771 3 Cl pz 67 2.546755 3 Cl pz
69 -2.314140 3 Cl py 66 -2.294218 3 Cl py
43 1.841599 2 C s 73 -1.830575 3 Cl pz
72 1.647117 3 Cl py 109 -1.184691 4 C s
76 1.002136 3 Cl pz 75 -0.900261 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615551D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248197 3 Cl px 65 3.220838 3 Cl px
71 -2.315887 3 Cl px 74 1.268782 3 Cl px
69 -0.852154 3 Cl py 66 -0.845131 3 Cl py
70 -0.831389 3 Cl pz 67 -0.824532 3 Cl pz
72 0.609401 3 Cl py 73 0.594666 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.722118D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.499106 3 Cl py 69 2.495405 3 Cl py
67 2.227637 3 Cl pz 70 2.224189 3 Cl pz
39 1.985158 2 C s 72 -1.939640 3 Cl py
73 -1.731393 3 Cl pz 43 -1.413511 2 C s
75 1.403396 3 Cl py 76 1.260121 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457231D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.163090 4 C s 101 5.681275 4 C s
39 5.080169 2 C s 97 -4.054026 4 C s
43 -3.412133 2 C s 116 -2.457105 4 C dyy
118 -2.450865 4 C dzz 113 -2.424168 4 C dxx
96 2.305380 4 C s 14 2.241660 1 C s
Vector 182 Occ=0.000000D+00 E= 3.495991D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.235810 1 C s 6 5.423847 1 C s
39 4.355972 2 C s 2 -4.067918 1 C s
105 -3.085115 4 C s 18 -2.488664 1 C dxx
24 -2.482215 1 C dxx 21 -2.455189 1 C dyy
23 -2.465166 1 C dzz 27 -2.386070 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535272D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.246694 2 C s 10 -5.701665 1 C s
105 -4.513983 4 C s 35 3.966494 2 C s
31 -3.833832 2 C s 43 -3.655430 2 C s
58 -2.958206 2 C dzz 56 -2.840274 2 C dyy
53 -2.823253 2 C dxx 109 2.654789 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764395 3 Cl s
59 -1.555375 3 Cl s 64 1.153588 3 Cl s
63 1.091561 3 Cl s 62 0.778577 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619897 3 Cl dyy
89 -0.619794 3 Cl dzz 90 -0.455916 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061658D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072349 2 C s 43 -0.026673 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056314D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052636 4 C s 101 0.034198 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054751D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453585 1 C s
10 0.052662 1 C s 6 0.030917 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794161D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615773 3 Cl s 61 0.498196 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025679 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517388D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.899957 3 Cl pz 66 0.731574 3 Cl py
65 0.433266 3 Cl px 70 0.243947 3 Cl pz
69 0.198314 3 Cl py 68 0.117444 3 Cl px
73 0.033621 3 Cl pz 72 0.027703 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512610D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933843 3 Cl px 67 -0.734848 3 Cl pz
66 0.350945 3 Cl py 68 0.253033 3 Cl px
70 -0.199110 3 Cl pz 69 0.095094 3 Cl py
71 0.033678 3 Cl px 73 -0.026529 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512314D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935640 3 Cl py 65 -0.689422 3 Cl px
67 -0.429267 3 Cl pz 69 0.253518 3 Cl py
68 -0.186799 3 Cl px 70 -0.116307 3 Cl pz
72 0.034107 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.564876D-01
MO Center= 4.3D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.428109 3 Cl s 35 0.321073 2 C s
62 -0.250637 3 Cl s 6 0.160817 1 C s
64 0.143701 3 Cl s 61 -0.130742 3 Cl s
101 0.129150 4 C s 31 -0.110982 2 C s
80 0.095310 3 Cl s 105 0.074196 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472725D-01
MO Center= -2.4D-01, 1.6D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486802 3 Cl s 62 -0.284819 3 Cl s
6 -0.271285 1 C s 64 0.200856 3 Cl s
35 -0.173732 2 C s 61 -0.148601 3 Cl s
101 -0.124355 4 C s 2 0.095920 1 C s
80 0.087494 3 Cl s 10 -0.078432 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745501D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321054 4 C s 6 0.299172 1 C s
105 -0.152231 4 C s 35 -0.122416 2 C s
10 0.119485 1 C s 97 0.117693 4 C s
63 0.110456 3 Cl s 2 -0.105804 1 C s
36 -0.098230 2 C px 96 0.077655 4 C s
Vector 12 Occ=1.000000D+00 E=-6.626953D-01
MO Center= 7.6D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306260 2 C s 101 -0.233752 4 C s
63 -0.142299 3 Cl s 6 -0.131321 1 C s
105 -0.120079 4 C s 176 0.115418 10 H s
126 -0.110799 5 H s 175 0.109822 10 H s
31 -0.094293 2 C s 125 -0.093305 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568308D-01
MO Center= -5.5D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221226 2 C s 136 0.166101 6 H s
102 0.163690 4 C px 38 -0.150579 2 C pz
98 0.119006 4 C px 135 0.116419 6 H s
9 -0.109054 1 C pz 42 -0.107811 2 C pz
176 0.099636 10 H s 34 -0.098508 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174193D-01
MO Center= -7.8D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192959 1 C py 166 -0.166853 9 H s
37 0.157905 2 C py 4 0.131903 1 C py
64 -0.124268 3 Cl s 74 -0.123894 3 Cl px
165 -0.123543 9 H s 76 -0.121612 3 Cl pz
12 0.120818 1 C py 9 0.106621 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.015342D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176278 5 H s 156 -0.149168 8 H s
36 -0.146205 2 C px 103 -0.145538 4 C py
9 -0.139876 1 C pz 7 0.124664 1 C px
125 0.124979 5 H s 75 0.118944 3 Cl py
38 -0.105528 2 C pz 155 -0.104773 8 H s
Vector 16 Occ=1.000000D+00 E=-4.486115D-01
MO Center= -2.1D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200050 2 C px 7 0.185097 1 C px
40 -0.158847 2 C px 102 0.156636 4 C px
136 0.153260 6 H s 32 -0.128813 2 C px
106 0.125971 4 C px 3 0.123480 1 C px
146 -0.119542 7 H s 75 0.116368 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444601D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168981 8 H s 43 -0.155297 2 C s
8 0.153841 1 C py 9 -0.145285 1 C pz
37 -0.137481 2 C py 76 0.137416 3 Cl pz
146 0.135474 7 H s 155 -0.124906 8 H s
12 0.124200 1 C py 176 -0.118948 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251186D-01
MO Center= -4.1D-01, 1.3D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245311 3 Cl py 76 0.197211 3 Cl pz
66 -0.156763 3 Cl py 166 -0.156120 9 H s
38 -0.143661 2 C pz 64 0.133349 3 Cl s
42 -0.131412 2 C pz 37 -0.129933 2 C py
9 0.127940 1 C pz 67 -0.126149 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587901D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336275 3 Cl py 74 0.306435 3 Cl px
76 0.280576 3 Cl pz 78 -0.237382 3 Cl py
77 0.214120 3 Cl px 66 0.206079 3 Cl py
43 -0.203808 2 C s 79 0.192776 3 Cl pz
65 -0.188030 3 Cl px 67 -0.172562 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556370D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421287 3 Cl px 76 -0.295759 3 Cl pz
77 0.293610 3 Cl px 65 -0.258651 3 Cl px
79 -0.210080 3 Cl pz 71 0.196747 3 Cl px
67 0.181149 3 Cl pz 73 -0.137680 3 Cl pz
75 0.134462 3 Cl py 176 -0.130472 10 H s
Vector 21 Occ=0.000000D+00 E=-5.747569D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.791648 2 C s 109 -0.760992 4 C s
80 -0.698590 3 Cl s 105 -0.569587 4 C s
46 0.442592 2 C pz 110 0.337478 4 C px
108 0.328373 4 C pz 39 0.325857 2 C s
127 0.219650 5 H s 112 0.218046 4 C pz
Vector 22 Occ=0.000000D+00 E=-9.358337D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.802185 1 C s 43 -2.158730 2 C s
109 1.831166 4 C s 178 -1.343010 10 H s
168 -1.256748 9 H s 148 -1.041798 7 H s
44 0.854267 2 C px 138 -0.808292 6 H s
158 -0.799662 8 H s 46 -0.773214 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.611043D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.258069 2 C s 14 -4.280923 1 C s
178 -3.121917 10 H s 158 1.717125 8 H s
128 1.525247 5 H s 138 -1.028118 6 H s
45 0.732589 2 C py 46 -0.677417 2 C pz
168 0.676355 9 H s 109 -0.601649 4 C s
Vector 24 Occ=0.000000D+00 E= 1.873931D-02
MO Center= 7.1D-02, -1.3D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.289912 1 C s 138 2.505248 6 H s
148 -2.124367 7 H s 43 -1.914135 2 C s
128 1.439539 5 H s 109 -1.303311 4 C s
178 -1.031285 10 H s 110 -0.974271 4 C px
46 -0.873852 2 C pz 16 0.621830 1 C py
Vector 25 Occ=0.000000D+00 E= 3.304409D-02
MO Center= -1.7D+00, -8.5D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.995841 9 H s 148 -2.132438 7 H s
43 2.107819 2 C s 158 -2.104558 8 H s
80 -1.510016 3 Cl s 109 1.225691 4 C s
17 1.004401 1 C pz 16 0.967051 1 C py
45 0.704449 2 C py 178 -0.436398 10 H s
Vector 26 Occ=0.000000D+00 E= 4.236278D-02
MO Center= -9.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.147270 2 C s 138 4.481336 6 H s
14 -4.304238 1 C s 109 -4.129514 4 C s
178 -3.756289 10 H s 128 -3.427233 5 H s
148 2.531423 7 H s 110 -1.891073 4 C px
112 1.574421 4 C pz 111 -1.544377 4 C py
Vector 27 Occ=0.000000D+00 E= 5.079360D-02
MO Center= -1.1D+00, -9.0D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.517367 5 H s 158 -4.408235 8 H s
43 4.251116 2 C s 109 -4.153766 4 C s
148 4.003415 7 H s 138 -3.612000 6 H s
110 3.068289 4 C px 16 -2.065288 1 C py
46 1.565581 2 C pz 168 -1.206669 9 H s
Vector 28 Occ=0.000000D+00 E= 5.271664D-02
MO Center= 4.0D-01, 8.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335936 1 C s 109 4.354170 4 C s
43 -4.117671 2 C s 80 -3.666767 3 Cl s
45 2.185899 2 C py 46 1.950825 2 C pz
44 1.572695 2 C px 82 1.575035 3 Cl py
83 1.352029 3 Cl pz 168 -1.332237 9 H s
Vector 29 Occ=0.000000D+00 E= 7.344958D-02
MO Center= 3.0D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.551157 2 C s 109 -12.053826 4 C s
14 -8.468384 1 C s 46 3.889822 2 C pz
178 3.790831 10 H s 168 -3.488187 9 H s
15 -3.216718 1 C px 45 -2.753337 2 C py
111 -2.684560 4 C py 44 -2.442941 2 C px
Vector 30 Occ=0.000000D+00 E= 8.320553D-02
MO Center= -3.0D-01, -4.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.258527 3 Cl s 45 -3.655480 2 C py
158 2.547028 8 H s 128 -1.824572 5 H s
46 -1.703787 2 C pz 109 -1.667508 4 C s
111 -1.548267 4 C py 16 1.464018 1 C py
43 -1.366125 2 C s 15 1.183715 1 C px
Vector 31 Occ=0.000000D+00 E= 8.935305D-02
MO Center= -2.5D-01, -5.7D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.790242 2 C s 14 -12.754207 1 C s
109 -11.028765 4 C s 44 -4.099014 2 C px
15 -3.959262 1 C px 45 -3.540782 2 C py
178 3.167571 10 H s 46 3.071413 2 C pz
110 3.074349 4 C px 80 -2.760776 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.081856D-01
MO Center= -4.0D-01, -4.7D-02, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.278459 2 C s 109 -9.865936 4 C s
45 -4.945526 2 C py 158 -3.562954 8 H s
168 3.084830 9 H s 17 2.909354 1 C pz
44 2.420911 2 C px 138 -2.278350 6 H s
128 2.188822 5 H s 16 1.695451 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102470D-01
MO Center= 3.1D-01, -4.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.684477 2 C s 128 -4.183249 5 H s
14 -3.348288 1 C s 111 -3.142317 4 C py
112 1.928377 4 C pz 109 1.847474 4 C s
44 -1.500801 2 C px 148 -1.493125 7 H s
138 -1.483787 6 H s 168 1.400079 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146774D-01
MO Center= -5.8D-01, -8.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.600853 4 C s 43 -7.757747 2 C s
14 -7.477441 1 C s 44 -7.114900 2 C px
46 -4.887502 2 C pz 15 -4.700553 1 C px
111 4.204717 4 C py 80 4.172250 3 Cl s
45 3.649414 2 C py 168 -3.009256 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279655D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.850021 4 C s 14 -9.454195 1 C s
45 6.453048 2 C py 16 -3.242397 1 C py
158 -3.212764 8 H s 46 -3.103640 2 C pz
44 -3.056066 2 C px 15 -2.968163 1 C px
111 2.657951 4 C py 17 2.193027 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306623D-01
MO Center= 2.7D-01, -3.5D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.794091 1 C s 44 12.045743 2 C px
43 -10.299376 2 C s 111 -5.814230 4 C py
109 -5.763740 4 C s 128 -5.784630 5 H s
15 5.573645 1 C px 112 3.108223 4 C pz
110 -2.663124 4 C px 148 -1.507104 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361748D-01
MO Center= -3.2D-01, 1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.108725 2 C s 80 -9.400195 3 Cl s
14 -6.438258 1 C s 46 5.168432 2 C pz
109 -4.993635 4 C s 15 -4.409478 1 C px
148 -3.204196 7 H s 17 -3.134213 1 C pz
178 -2.713800 10 H s 45 2.691274 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386926D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.763293 1 C s 43 -9.431932 2 C s
44 5.232241 2 C px 109 -4.295934 4 C s
46 -3.575763 2 C pz 80 3.382580 3 Cl s
45 -3.329430 2 C py 168 -2.918818 9 H s
112 2.576001 4 C pz 15 2.518184 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481080D-01
MO Center= 4.2D-03, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.137094 2 C s 110 5.606230 4 C px
109 -5.396889 4 C s 138 -5.326189 6 H s
178 -4.858794 10 H s 148 3.708188 7 H s
15 3.432615 1 C px 158 2.888595 8 H s
44 2.495764 2 C px 16 -2.434891 1 C py
Vector 40 Occ=0.000000D+00 E= 1.513611D-01
MO Center= 3.4D-01, -1.0D+00, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.323420 2 C pz 178 5.590274 10 H s
138 -5.198282 6 H s 17 -4.117245 1 C pz
109 3.953017 4 C s 158 3.539580 8 H s
80 -3.350227 3 Cl s 110 3.078215 4 C px
43 -2.773403 2 C s 105 -2.704888 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599825D-01
MO Center= -4.8D-01, 7.4D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.987079 4 C s 43 -16.297719 2 C s
14 -7.227193 1 C s 148 -6.079479 7 H s
111 5.483074 4 C py 16 4.690301 1 C py
44 -4.194878 2 C px 45 3.323630 2 C py
110 -3.100134 4 C px 80 3.083955 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.665258D-01
MO Center= -1.2D-01, -9.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.766458 2 C s 14 -18.615621 1 C s
138 9.353069 6 H s 128 -8.406471 5 H s
109 -8.315071 4 C s 110 -7.920125 4 C px
112 5.974269 4 C pz 178 -5.836576 10 H s
158 3.934133 8 H s 46 -3.697880 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.827596D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.300866 2 C s 109 -26.789149 4 C s
14 -24.145818 1 C s 44 -8.484311 2 C px
46 7.943099 2 C pz 110 7.765974 4 C px
80 -6.770780 3 Cl s 45 -5.404354 2 C py
148 4.971319 7 H s 158 -4.741319 8 H s
Vector 44 Occ=0.000000D+00 E= 1.870662D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.275285 4 C s 80 -7.607580 3 Cl s
168 7.365841 9 H s 14 -6.901549 1 C s
43 4.559822 2 C s 45 4.091493 2 C py
16 3.945816 1 C py 17 3.627977 1 C pz
148 -3.632046 7 H s 105 -3.506191 4 C s
Vector 45 Occ=0.000000D+00 E= 2.173673D-01
MO Center= -9.5D-01, -2.7D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.731840 4 C s 43 -7.005920 2 C s
45 5.260828 2 C py 178 -4.444804 10 H s
46 -3.988026 2 C pz 14 3.715172 1 C s
111 2.703069 4 C py 147 -2.620719 7 H s
158 -2.397997 8 H s 177 -2.158601 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325261D-01
MO Center= -6.9D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.904116 1 C s 43 -13.689502 2 C s
44 7.762536 2 C px 15 4.179656 1 C px
127 -3.550256 5 H s 110 -2.741932 4 C px
105 2.534450 4 C s 112 1.974591 4 C pz
167 -1.700101 9 H s 128 -1.676402 5 H s
Vector 47 Occ=0.000000D+00 E= 2.394607D-01
MO Center= -6.7D-01, -6.4D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.922799 4 C s 43 -14.946156 2 C s
80 -12.123128 3 Cl s 45 9.305472 2 C py
14 4.991375 1 C s 111 4.664506 4 C py
110 -4.514770 4 C px 64 3.055602 3 Cl s
147 -2.980882 7 H s 167 2.924387 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505388D-01
MO Center= 1.6D-01, -3.2D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.249962 2 C s 80 -20.252784 3 Cl s
14 -10.080107 1 C s 46 8.167412 2 C pz
82 4.411696 3 Cl py 109 -3.973731 4 C s
137 -3.651438 6 H s 83 3.623144 3 Cl pz
110 3.639148 4 C px 10 -3.163311 1 C s
Vector 49 Occ=0.000000D+00 E= 2.892179D-01
MO Center= 2.8D-01, -6.6D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.249912 2 C s 14 -12.653079 1 C s
109 -12.250540 4 C s 44 5.129240 2 C px
177 -5.154790 10 H s 178 -4.749821 10 H s
110 -4.685340 4 C px 111 -4.074392 4 C py
112 4.062436 4 C pz 138 3.812612 6 H s
Vector 50 Occ=0.000000D+00 E= 2.997193D-01
MO Center= -8.0D-01, -5.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.191082 1 C s 10 8.901671 1 C s
39 -7.632735 2 C s 43 -7.586457 2 C s
109 4.431654 4 C s 147 -4.097448 7 H s
148 -3.933334 7 H s 80 -3.277678 3 Cl s
157 -3.245897 8 H s 127 -3.215434 5 H s
Vector 51 Occ=0.000000D+00 E= 3.124845D-01
MO Center= 4.2D-02, -6.8D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.559478 1 C s 109 -8.261102 4 C s
110 6.142213 4 C px 39 -6.085352 2 C s
46 5.858835 2 C pz 105 5.032389 4 C s
15 4.484789 1 C px 138 -4.480653 6 H s
45 -4.195152 2 C py 43 -3.971407 2 C s
Vector 52 Occ=0.000000D+00 E= 3.351024D-01
MO Center= -6.9D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.392203 2 C s 109 -24.890122 4 C s
80 -18.596088 3 Cl s 46 8.164254 2 C pz
157 -5.630650 8 H s 177 -5.371606 10 H s
110 5.241637 4 C px 111 -5.074122 4 C py
14 4.784704 1 C s 167 -3.843141 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154542D-01
MO Center= -6.4D-01, -3.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.094055 1 C s 105 -6.525946 4 C s
14 4.583225 1 C s 6 -2.522664 1 C s
167 -2.490718 9 H s 44 2.440675 2 C px
101 2.218195 4 C s 39 2.099198 2 C s
43 -2.078345 2 C s 157 -1.803330 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241909D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.874714 2 C s 105 -6.899908 4 C s
109 -6.305815 4 C s 14 -5.405908 1 C s
80 -4.201964 3 Cl s 10 -3.354380 1 C s
45 -2.624505 2 C py 101 2.562699 4 C s
46 2.475993 2 C pz 39 -2.413383 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418418D-01
MO Center= -5.7D-01, 1.7D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.831833 2 C s 109 -5.892162 4 C s
46 5.352795 2 C pz 105 -4.256954 4 C s
110 3.943651 4 C px 178 3.642096 10 H s
80 -3.613190 3 Cl s 44 -3.586990 2 C px
10 -3.493713 1 C s 39 3.173616 2 C s
Vector 56 Occ=0.000000D+00 E= 4.508568D-01
MO Center= -2.6D-01, -7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.183795 1 C s 43 4.269120 2 C s
128 4.251541 5 H s 110 3.632346 4 C px
138 -3.239742 6 H s 80 -3.215537 3 Cl s
147 -2.841200 7 H s 112 -2.594527 4 C pz
39 -2.495269 2 C s 14 2.296553 1 C s
Vector 57 Occ=0.000000D+00 E= 4.622091D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.536087 4 C s 43 -7.937898 2 C s
105 -5.693664 4 C s 39 4.870096 2 C s
45 3.336422 2 C py 64 -2.969916 3 Cl s
80 -2.289423 3 Cl s 111 2.235242 4 C py
148 -2.110210 7 H s 101 2.095434 4 C s
Vector 58 Occ=0.000000D+00 E= 4.803281D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.409370 4 C s 39 -5.434138 2 C s
10 5.131482 1 C s 43 -3.069646 2 C s
109 -3.028843 4 C s 64 2.570748 3 Cl s
46 2.247069 2 C pz 17 -2.094680 1 C pz
128 2.043461 5 H s 101 -1.921257 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940805D-01
MO Center= 6.8D-02, 1.5D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.308336 4 C s 10 6.334738 1 C s
43 -5.383491 2 C s 14 -3.396414 1 C s
80 3.405554 3 Cl s 39 -2.499483 2 C s
44 -2.020210 2 C px 46 -1.824291 2 C pz
6 -1.789995 1 C s 45 1.658621 2 C py
Vector 60 Occ=0.000000D+00 E= 4.991786D-01
MO Center= 2.8D-01, 8.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.837659 2 C s 10 4.619307 1 C s
14 -4.056380 1 C s 44 -2.539372 2 C px
105 1.969626 4 C s 15 -1.798580 1 C px
77 1.776710 3 Cl px 138 1.683322 6 H s
35 1.385075 2 C s 6 -1.369678 1 C s
Vector 61 Occ=0.000000D+00 E= 5.093214D-01
MO Center= -2.2D-01, 1.1D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.760959 2 C s 14 -11.546517 1 C s
10 8.880967 1 C s 39 -8.542846 2 C s
46 6.732795 2 C pz 109 -5.326749 4 C s
80 -5.238833 3 Cl s 44 -4.643661 2 C px
178 3.618283 10 H s 105 -2.745560 4 C s
Vector 62 Occ=0.000000D+00 E= 5.253419D-01
MO Center= -6.8D-02, -4.2D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.872012 2 C s 14 -11.979673 1 C s
80 -5.535658 3 Cl s 105 -2.767576 4 C s
44 -2.696614 2 C px 64 2.368115 3 Cl s
168 2.264521 9 H s 15 -2.207175 1 C px
177 -2.211484 10 H s 178 -2.097281 10 H s
Vector 63 Occ=0.000000D+00 E= 5.351136D-01
MO Center= 2.5D-01, -5.4D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.324184 2 C s 39 -9.713008 2 C s
109 -4.597567 4 C s 35 2.609138 2 C s
111 -2.409497 4 C py 46 2.062705 2 C pz
45 -2.035113 2 C py 107 1.940545 4 C py
58 1.348389 2 C dzz 44 1.314375 2 C px
Vector 64 Occ=0.000000D+00 E= 5.461414D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.750848 4 C s 109 -6.498486 4 C s
43 4.787802 2 C s 39 -3.747790 2 C s
64 -2.406722 3 Cl s 101 -2.345611 4 C s
45 -2.127972 2 C py 138 2.012633 6 H s
127 -1.424114 5 H s 112 1.407579 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.544542D-01
MO Center= -3.4D-01, -3.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.382005 2 C s 10 -7.162932 1 C s
43 3.654689 2 C s 177 -3.262137 10 H s
14 3.235315 1 C s 35 -2.837459 2 C s
80 -2.625146 3 Cl s 6 2.068847 1 C s
158 -2.066405 8 H s 12 1.908086 1 C py
Vector 66 Occ=0.000000D+00 E= 5.707391D-01
MO Center= -3.5D-01, -7.5D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.884026 2 C s 43 -8.263522 2 C s
105 -6.998401 4 C s 80 5.149583 3 Cl s
109 3.687033 4 C s 110 -3.292042 4 C px
46 -3.228559 2 C pz 10 -3.107963 1 C s
35 -2.490097 2 C s 148 -2.390566 7 H s
Vector 67 Occ=0.000000D+00 E= 5.759521D-01
MO Center= -1.0D+00, -7.3D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.365046 1 C s 14 7.370979 1 C s
167 -3.826889 9 H s 43 -3.543129 2 C s
80 -2.928650 3 Cl s 105 2.826089 4 C s
13 -2.570564 1 C pz 6 -2.517779 1 C s
39 2.489289 2 C s 44 2.347526 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911114D-01
MO Center= -1.1D+00, -1.3D-01, -5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.944989 1 C s 147 -3.376186 7 H s
44 2.520234 2 C px 11 -2.367080 1 C px
12 2.273361 1 C py 128 -2.143059 5 H s
137 1.998760 6 H s 148 1.943824 7 H s
110 -1.926178 4 C px 6 -1.916191 1 C s
Vector 69 Occ=0.000000D+00 E= 6.042714D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.473789 2 C s 14 -6.080935 1 C s
80 -4.266350 3 Cl s 105 -3.994195 4 C s
177 -2.452879 10 H s 39 1.956423 2 C s
41 1.863054 2 C py 148 -1.725100 7 H s
12 -1.484604 1 C py 109 -1.433089 4 C s
Vector 70 Occ=0.000000D+00 E= 6.153610D-01
MO Center= -1.2D+00, -5.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.635773 2 C s 80 -5.038384 3 Cl s
11 -3.736901 1 C px 43 3.343639 2 C s
105 -3.067496 4 C s 157 -3.080675 8 H s
14 2.904947 1 C s 35 -2.812327 2 C s
44 2.593160 2 C px 40 -2.477543 2 C px
Vector 71 Occ=0.000000D+00 E= 6.200643D-01
MO Center= -4.7D-02, -2.7D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.080300 1 C s 105 4.370892 4 C s
80 -3.537357 3 Cl s 44 2.967522 2 C px
109 2.903346 4 C s 43 -2.642851 2 C s
41 2.126418 2 C py 137 -1.833380 6 H s
64 1.688575 3 Cl s 127 -1.566013 5 H s
Vector 72 Occ=0.000000D+00 E= 6.224487D-01
MO Center= -2.8D-01, -2.9D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.398496 2 C s 109 -10.530831 4 C s
10 -4.522018 1 C s 39 4.237012 2 C s
64 -4.244580 3 Cl s 14 -3.727143 1 C s
110 2.791273 4 C px 45 -2.443880 2 C py
167 -2.240108 9 H s 46 2.145246 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.409548D-01
MO Center= 2.1D-01, -6.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.099979 2 C s 14 -16.037344 1 C s
39 9.813751 2 C s 109 -8.641831 4 C s
10 -6.210996 1 C s 177 -5.346527 10 H s
64 -5.200512 3 Cl s 105 -3.267130 4 C s
15 -3.205270 1 C px 178 -2.542398 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661135D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.774317 2 C s 109 -15.494217 4 C s
10 8.809287 1 C s 64 -7.508219 3 Cl s
157 -4.986087 8 H s 110 4.023949 4 C px
45 -3.461228 2 C py 167 -3.327661 9 H s
46 3.309493 2 C pz 63 2.727195 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.778915D-01
MO Center= 2.2D-01, -1.1D+00, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.445480 1 C s 43 -6.043896 2 C s
80 4.379468 3 Cl s 137 3.920942 6 H s
44 3.604023 2 C px 46 -3.390436 2 C pz
64 -3.214525 3 Cl s 110 -3.032022 4 C px
127 -3.032069 5 H s 106 -2.921434 4 C px
Vector 76 Occ=0.000000D+00 E= 6.955697D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.346522 2 C s 105 -10.522137 4 C s
109 8.630616 4 C s 80 -7.968037 3 Cl s
10 5.359810 1 C s 107 -5.217460 4 C py
41 -4.392679 2 C py 45 4.235198 2 C py
40 3.414505 2 C px 43 2.932771 2 C s
Vector 77 Occ=0.000000D+00 E= 7.319879D-01
MO Center= -2.7D-01, -4.0D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.125780 2 C s 80 -11.159079 3 Cl s
109 -10.677030 4 C s 39 -8.619684 2 C s
64 4.840815 3 Cl s 46 4.663419 2 C pz
14 3.920209 1 C s 105 3.420672 4 C s
35 3.378257 2 C s 157 -3.235466 8 H s
Vector 78 Occ=0.000000D+00 E= 7.422457D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.089660 2 C s 39 -15.216508 2 C s
14 -10.848844 1 C s 10 10.701727 1 C s
109 -7.884530 4 C s 40 4.343559 2 C px
35 4.019909 2 C s 11 3.175872 1 C px
105 2.997875 4 C s 44 -2.505207 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950500D-01
MO Center= -1.4D-01, -8.5D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.728991 2 C s 39 -10.370413 2 C s
14 -8.839861 1 C s 10 4.933982 1 C s
105 3.759975 4 C s 35 2.880641 2 C s
80 -2.427433 3 Cl s 109 -2.269797 4 C s
110 -2.124169 4 C px 11 1.985161 1 C px
Vector 80 Occ=0.000000D+00 E= 8.056949D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.881671 1 C s 106 -2.446378 4 C px
39 2.324357 2 C s 109 2.297790 4 C s
12 2.167128 1 C py 136 1.941685 6 H s
43 -1.718249 2 C s 105 -1.705081 4 C s
40 1.677780 2 C px 147 -1.618956 7 H s
Vector 81 Occ=0.000000D+00 E= 8.562461D-01
MO Center= -4.7D-01, -4.0D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.081698 1 C s 39 -4.645230 2 C s
14 -4.572799 1 C s 105 -3.386250 4 C s
109 2.463247 4 C s 64 2.422677 3 Cl s
6 -1.864527 1 C s 43 1.811474 2 C s
11 1.655673 1 C px 110 -1.428209 4 C px
Vector 82 Occ=0.000000D+00 E= 8.738218D-01
MO Center= 1.4D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.208665 2 C s 64 7.539967 3 Cl s
39 -5.482746 2 C s 80 -5.091712 3 Cl s
63 -2.823255 3 Cl s 105 -2.136727 4 C s
90 -1.753641 3 Cl dxx 93 -1.508846 3 Cl dyy
82 1.460693 3 Cl py 83 1.433050 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.130830D-01
MO Center= -1.8D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233116 2 C s 106 1.734303 4 C px
80 -1.490839 3 Cl s 136 -1.474310 6 H s
40 -1.381576 2 C px 44 1.364300 2 C px
110 -1.274982 4 C px 108 -1.160808 4 C pz
128 -1.166338 5 H s 138 1.083353 6 H s
Vector 84 Occ=0.000000D+00 E= 9.566871D-01
MO Center= -4.7D-01, -9.9D-01, -8.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.146662 4 C px 10 -1.922291 1 C s
40 -1.899805 2 C px 39 1.740128 2 C s
109 -1.646190 4 C s 136 -1.136865 6 H s
14 1.130351 1 C s 42 1.044163 2 C pz
44 1.015259 2 C px 43 0.863868 2 C s
Vector 85 Occ=0.000000D+00 E= 9.695938D-01
MO Center= 3.1D-01, -1.2D+00, -4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.999838 2 C s 109 -6.217412 4 C s
10 -4.106253 1 C s 105 3.881380 4 C s
42 -3.228763 2 C pz 39 -3.171946 2 C s
64 2.785885 3 Cl s 80 -2.755420 3 Cl s
46 1.569705 2 C pz 41 1.493669 2 C py
Vector 86 Occ=0.000000D+00 E= 1.012010D+00
MO Center= -5.1D-01, -4.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.164518 2 C pz 39 4.004101 2 C s
40 -3.240330 2 C px 41 -2.863614 2 C py
105 -2.655904 4 C s 176 2.451343 10 H s
177 2.035579 10 H s 106 1.916945 4 C px
10 -1.844199 1 C s 11 -1.764233 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044439D+00
MO Center= -4.1D-01, -7.1D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.922450 2 C s 43 -3.564515 2 C s
10 -3.315257 1 C s 64 3.241292 3 Cl s
105 -2.901159 4 C s 14 2.211504 1 C s
46 -2.193587 2 C pz 41 -2.098171 2 C py
110 -1.744593 4 C px 6 1.511511 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058556D+00
MO Center= 4.5D-02, -5.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.466366 2 C s 64 -6.222773 3 Cl s
14 2.771638 1 C s 35 -2.233433 2 C s
63 2.070960 3 Cl s 109 1.723704 4 C s
58 -1.630154 2 C dzz 177 -1.454457 10 H s
78 1.395911 3 Cl py 43 -1.358379 2 C s
Vector 89 Occ=0.000000D+00 E= 1.087805D+00
MO Center= -7.6D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.538801 2 C s 105 -5.433944 4 C s
39 4.147081 2 C s 109 -2.022192 4 C s
12 -1.932664 1 C py 107 -1.778184 4 C py
101 1.633417 4 C s 80 -1.599535 3 Cl s
14 -1.483546 1 C s 146 1.338271 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109270D+00
MO Center= -2.7D-01, -9.5D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.592222 4 C s 14 2.499180 1 C s
41 2.497414 2 C py 64 1.916296 3 Cl s
12 -1.872822 1 C py 105 1.877818 4 C s
40 -1.806575 2 C px 39 -1.642901 2 C s
146 1.346748 7 H s 10 -1.294670 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159254D+00
MO Center= -9.1D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.824184 1 C pz 42 -3.764737 2 C pz
10 3.636368 1 C s 43 -2.411343 2 C s
41 -2.159394 2 C py 39 -2.036315 2 C s
166 1.687441 9 H s 6 -1.647923 1 C s
12 1.631948 1 C py 64 1.604129 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186511D+00
MO Center= -9.6D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.756700 2 C s 39 6.992989 2 C s
14 -4.556681 1 C s 10 -4.365150 1 C s
64 -3.618503 3 Cl s 105 -2.849509 4 C s
44 -2.474189 2 C px 109 -2.244465 4 C s
41 -2.200864 2 C py 27 2.098395 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197890D+00
MO Center= -5.6D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.534381 2 C s 109 -4.230658 4 C s
41 3.685387 2 C py 64 -3.357072 3 Cl s
105 -3.236428 4 C s 10 -3.138335 1 C s
46 2.987962 2 C pz 101 2.735753 4 C s
80 -2.446565 3 Cl s 119 2.439266 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.216681D+00
MO Center= -2.1D-01, -7.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.424603 2 C s 14 -4.091593 1 C s
39 -3.259970 2 C s 109 -2.446462 4 C s
42 -2.299602 2 C pz 105 -2.227259 4 C s
10 2.098313 1 C s 101 2.085823 4 C s
41 1.696728 2 C py 35 1.654474 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237487D+00
MO Center= -4.7D-01, -7.3D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.874876 4 C s 101 -3.812831 4 C s
43 -3.293707 2 C s 10 -2.891919 1 C s
119 -2.764480 4 C dxx 124 -2.683998 4 C dzz
46 -2.563663 2 C pz 122 -1.670420 4 C dyy
6 1.616689 1 C s 12 -1.619427 1 C py
Vector 96 Occ=0.000000D+00 E= 1.266755D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.849560 2 C s 105 -10.035670 4 C s
39 9.824281 2 C s 14 -4.324194 1 C s
107 -4.024139 4 C py 10 -3.756959 1 C s
64 -2.601442 3 Cl s 101 2.545827 4 C s
80 -2.417613 3 Cl s 42 2.325428 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285198D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.069015 1 C s 11 3.769916 1 C px
105 -3.623854 4 C s 109 3.281693 4 C s
6 -3.259632 1 C s 29 -3.035522 1 C dzz
40 2.812714 2 C px 27 -2.408423 1 C dyy
157 -1.807809 8 H s 35 -1.679113 2 C s
Vector 98 Occ=0.000000D+00 E= 1.319573D+00
MO Center= -3.7D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.697060 2 C s 40 4.280937 2 C px
109 3.300769 4 C s 10 3.192704 1 C s
11 2.480225 1 C px 24 2.033657 1 C dxx
107 -1.780957 4 C py 127 -1.770862 5 H s
110 -1.735380 4 C px 105 -1.591893 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340685D+00
MO Center= -8.7D-01, -5.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394507 4 C s 109 -5.285983 4 C s
39 -4.548288 2 C s 41 3.842675 2 C py
10 -3.511989 1 C s 43 2.912190 2 C s
106 -2.347050 4 C px 107 2.326509 4 C py
45 -2.232406 2 C py 64 -1.827699 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345399D+00
MO Center= -6.3D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.201768 2 C s 39 -5.747375 2 C s
14 -4.250901 1 C s 109 -3.616698 4 C s
35 3.183268 2 C s 58 2.899644 2 C dzz
80 -2.396001 3 Cl s 40 2.299979 2 C px
44 -2.261803 2 C px 46 2.070769 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388156D+00
MO Center= -7.9D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.778893 1 C s 40 -2.753722 2 C px
39 -2.519055 2 C s 43 -2.520534 2 C s
119 2.235761 4 C dxx 136 -2.124775 6 H s
101 1.959526 4 C s 10 -1.835431 1 C s
11 1.670827 1 C px 122 1.580638 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402654D+00
MO Center= -3.4D-01, -5.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.614131 1 C s 39 3.354944 2 C s
6 -3.272256 1 C s 24 -2.803086 1 C dxx
43 -2.618586 2 C s 40 -2.320261 2 C px
27 -2.192396 1 C dyy 146 2.144460 7 H s
29 -1.831004 1 C dzz 57 -1.750242 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432814D+00
MO Center= -7.3D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.942978 2 C s 146 -2.884099 7 H s
10 -2.782754 1 C s 101 2.429171 4 C s
39 -2.286004 2 C s 41 2.296444 2 C py
27 2.257016 1 C dyy 119 2.262824 4 C dxx
80 -2.203603 3 Cl s 14 -2.136682 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456770D+00
MO Center= -1.6D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.529063 2 C s 39 -6.333110 2 C s
109 -3.535416 4 C s 40 3.103857 2 C px
14 -2.830921 1 C s 56 2.824951 2 C dyy
6 2.804889 1 C s 29 2.664193 1 C dzz
24 2.615626 1 C dxx 35 2.516315 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478785D+00
MO Center= -4.1D-01, -1.5D-01, -9.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.129218 2 C s 109 -7.255134 4 C s
39 5.771527 2 C s 177 -3.893655 10 H s
14 -3.684273 1 C s 80 -3.019038 3 Cl s
10 -1.925728 1 C s 28 -1.805825 1 C dyz
26 1.485397 1 C dxz 40 -1.426192 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493789D+00
MO Center= -3.0D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.253321 2 C s 43 -7.444840 2 C s
109 5.851049 4 C s 10 -3.704848 1 C s
105 -3.337032 4 C s 35 -3.192493 2 C s
137 -2.439841 6 H s 53 -2.202619 2 C dxx
106 2.074151 4 C px 167 2.055113 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499875D+00
MO Center= -6.3D-01, -8.4D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.185058 4 C s 156 3.476447 8 H s
109 -3.114278 4 C s 13 -2.845907 1 C pz
166 -2.839614 9 H s 126 2.759739 5 H s
28 2.676462 1 C dyz 176 -2.514174 10 H s
122 -2.227518 4 C dyy 101 -1.917278 4 C s
Vector 108 Occ=0.000000D+00 E= 1.515012D+00
MO Center= -7.3D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.261165 1 C s 6 -5.274971 1 C s
29 -4.853834 1 C dzz 14 -3.816394 1 C s
39 -3.649501 2 C s 166 3.451560 9 H s
27 -3.373152 1 C dyy 24 -3.303241 1 C dxx
43 -2.738406 2 C s 156 2.745017 8 H s
Vector 109 Occ=0.000000D+00 E= 1.535874D+00
MO Center= -6.8D-02, -1.3D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.794583 2 C s 39 -7.777555 2 C s
10 6.703889 1 C s 35 3.490811 2 C s
6 -3.347852 1 C s 80 -3.176387 3 Cl s
105 3.088443 4 C s 14 -3.012708 1 C s
58 3.019821 2 C dzz 56 2.909414 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.583881D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.040707 4 C s 39 -6.985700 2 C s
109 -6.984188 4 C s 43 6.579668 2 C s
10 4.326904 1 C s 124 -2.603056 4 C dzz
14 2.527742 1 C s 53 2.539446 2 C dxx
157 -2.499621 8 H s 26 -2.411077 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.600065D+00
MO Center= -5.5D-01, -6.3D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.586468 2 C s 10 -7.272967 1 C s
43 -5.167653 2 C s 109 3.864560 4 C s
56 -3.298861 2 C dyy 35 -3.147815 2 C s
58 -3.008170 2 C dzz 53 -2.612197 2 C dxx
167 2.111114 9 H s 46 -1.912889 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.622163D+00
MO Center= -7.5D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.226549 2 C s 105 -7.045171 4 C s
10 5.918136 1 C s 176 -3.309714 10 H s
55 -2.956252 2 C dxz 26 -2.580309 1 C dxz
177 -2.578865 10 H s 80 -2.526057 3 Cl s
14 -2.419425 1 C s 39 2.413923 2 C s
Vector 113 Occ=0.000000D+00 E= 1.632737D+00
MO Center= -1.1D+00, -3.2D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.235270 2 C s 14 10.049499 1 C s
43 -8.080309 2 C s 35 -5.564889 2 C s
58 -4.592788 2 C dzz 105 -4.255991 4 C s
176 4.099064 10 H s 6 3.651788 1 C s
56 -3.491936 2 C dyy 53 -3.065461 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734365D+00
MO Center= -3.2D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.697903 3 Cl s 136 -5.107878 6 H s
109 4.496566 4 C s 10 4.323436 1 C s
119 4.204962 4 C dxx 6 -3.670081 1 C s
27 -3.442678 1 C dyy 43 -3.157926 2 C s
176 2.961080 10 H s 146 2.935968 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763447D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.003926 3 Cl s 43 -4.833474 2 C s
14 -4.489662 1 C s 126 4.363135 5 H s
64 -4.267913 3 Cl s 101 -3.391282 4 C s
54 -3.268637 2 C dxy 6 -3.227733 1 C s
123 3.029544 4 C dyz 53 2.722589 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832243D+00
MO Center= 2.7D-01, 3.5D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.449870 3 Cl s 39 -5.904296 2 C s
80 -5.259105 3 Cl s 90 -4.369210 3 Cl dxx
93 -4.361047 3 Cl dyy 95 -4.378663 3 Cl dzz
35 3.111530 2 C s 53 2.856550 2 C dxx
136 2.652670 6 H s 58 2.509424 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357197D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.096296 4 C s 74 -1.623682 3 Cl px
14 -1.603721 1 C s 71 1.455870 3 Cl px
43 -1.278869 2 C s 75 1.232208 3 Cl py
72 -1.113516 3 Cl py 77 0.954193 3 Cl px
78 -0.797809 3 Cl py 146 -0.715465 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372947D+00
MO Center= 4.6D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.607261 2 C s 39 -2.699452 2 C s
76 1.590039 3 Cl pz 73 -1.429787 3 Cl pz
80 -1.286572 3 Cl s 109 -1.252259 4 C s
74 -1.210944 3 Cl px 14 -1.134252 1 C s
10 1.085567 1 C s 71 1.072991 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458366D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531649 2 C s 39 2.985815 2 C s
14 -2.131686 1 C s 10 -1.841936 1 C s
105 -1.841496 4 C s 109 -1.581776 4 C s
85 1.152699 3 Cl dxy 6 0.832063 1 C s
86 -0.782050 3 Cl dxz 176 -0.765054 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478694D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.190156 2 C s 105 -2.000398 4 C s
109 -1.766052 4 C s 10 1.655890 1 C s
14 1.297048 1 C s 80 -1.101542 3 Cl s
107 -0.926758 4 C py 46 0.903245 2 C pz
40 0.819097 2 C px 86 -0.811594 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492977D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.058203 3 Cl s 75 1.561032 3 Cl py
109 -1.351538 4 C s 42 1.333763 2 C pz
76 1.271451 3 Cl pz 72 -1.174746 3 Cl py
45 -1.096884 2 C py 39 1.048827 2 C s
73 -0.936744 3 Cl pz 43 -0.885782 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542539D+00
MO Center= 8.0D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.825219 2 C s 40 -1.521706 2 C px
10 -1.474170 1 C s 156 1.121504 8 H s
86 1.110993 3 Cl dxz 101 1.099375 4 C s
136 -1.061680 6 H s 126 -1.047799 5 H s
43 1.006539 2 C s 92 -0.906475 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589735D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.152262 2 C s 14 2.984703 1 C s
39 2.977035 2 C s 109 1.796550 4 C s
41 -1.203103 2 C py 46 1.194551 2 C pz
105 -0.992034 4 C s 80 -0.940561 3 Cl s
177 0.935221 10 H s 126 0.872115 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646744D+00
MO Center= -1.0D+00, -1.9D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.880842 2 C s 176 2.689459 10 H s
146 -2.665685 7 H s 39 -2.484477 2 C s
109 -2.336286 4 C s 156 2.207325 8 H s
13 -1.862780 1 C pz 42 1.702263 2 C pz
136 -1.342424 6 H s 14 -1.280186 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739418D+00
MO Center= 1.5D-01, 1.0D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.254375 3 Cl s 43 -3.789364 2 C s
39 -3.119137 2 C s 14 2.184030 1 C s
136 -1.935292 6 H s 166 1.559559 9 H s
94 1.358619 3 Cl dyz 42 -1.301485 2 C pz
90 -1.291147 3 Cl dxx 88 -1.116590 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754490D+00
MO Center= -2.3D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.650876 3 Cl s 109 4.031120 4 C s
166 -2.891463 9 H s 43 -2.547339 2 C s
136 2.518143 6 H s 39 -1.660387 2 C s
41 -1.610228 2 C py 63 -1.458194 3 Cl s
45 1.425261 2 C py 90 -1.249929 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791077D+00
MO Center= 1.6D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.114313 5 H s 109 2.652100 4 C s
101 -1.706799 4 C s 128 -1.446994 5 H s
43 -1.399014 2 C s 136 1.382011 6 H s
125 -1.295139 5 H s 108 -1.223412 4 C pz
119 -1.151257 4 C dxx 14 1.046205 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859153D+00
MO Center= -3.2D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.013873 7 H s 43 -2.967931 2 C s
14 2.756654 1 C s 136 -2.745145 6 H s
12 -1.737180 1 C py 106 1.654676 4 C px
39 1.589612 2 C s 10 -1.462955 1 C s
156 1.191181 8 H s 110 -1.094584 4 C px
Vector 129 Occ=0.000000D+00 E= 2.893004D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.035998 10 H s 10 -2.265408 1 C s
166 1.623091 9 H s 14 1.507277 1 C s
126 -1.406867 5 H s 104 1.184669 4 C pz
40 -1.169760 2 C px 136 0.997047 6 H s
57 0.922025 2 C dyz 184 0.905714 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.940068D+00
MO Center= -1.8D-01, -4.0D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.298250 10 H s 156 -2.312859 8 H s
136 -2.165218 6 H s 42 2.072321 2 C pz
35 -1.651196 2 C s 106 1.653308 4 C px
41 -1.541546 2 C py 178 -1.443246 10 H s
105 -1.354083 4 C s 46 -1.321495 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991866D+00
MO Center= -3.8D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.164955 1 C s 43 -5.069074 2 C s
166 2.718449 9 H s 156 2.025184 8 H s
101 -1.931251 4 C s 126 1.922260 5 H s
109 1.886655 4 C s 136 1.880369 6 H s
6 -1.807885 1 C s 146 1.614410 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048924D+00
MO Center= -5.2D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.825929 8 H s 10 2.719731 1 C s
126 1.933480 5 H s 166 -1.631440 9 H s
105 -1.356396 4 C s 106 1.039393 4 C px
43 0.976429 2 C s 164 0.930854 8 H pz
6 0.887582 1 C s 123 0.888237 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.154930D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.536758 7 H s 136 1.683312 6 H s
10 -1.498059 1 C s 43 -1.450896 2 C s
12 -1.236022 1 C py 109 1.108101 4 C s
105 -1.078523 4 C s 25 0.771891 1 C dxy
120 0.770403 4 C dxy 58 0.738544 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210429D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486278 2 C s 166 -2.284235 9 H s
156 1.393717 8 H s 28 1.345321 1 C dyz
13 -1.273163 1 C pz 26 1.100619 1 C dxz
176 1.080250 10 H s 80 -0.960944 3 Cl s
17 0.884706 1 C pz 42 0.837886 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250769D+00
MO Center= -9.9D-01, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.589116 2 C s 109 -1.853655 4 C s
156 1.606829 8 H s 14 -1.417003 1 C s
39 -1.362588 2 C s 146 -1.127253 7 H s
26 0.977714 1 C dxz 126 0.970332 5 H s
58 0.865195 2 C dzz 176 -0.793957 10 H s
Vector 136 Occ=0.000000D+00 E= 3.334029D+00
MO Center= 1.7D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.761406 2 C s 10 1.751429 1 C s
126 -1.753877 5 H s 121 -1.133628 4 C dxz
146 -1.087530 7 H s 120 0.968084 4 C dxy
115 0.958770 4 C dxz 105 0.870925 4 C s
123 -0.866357 4 C dyz 166 -0.864360 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352347D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.617179 1 C s 39 -1.949559 2 C s
120 -1.582646 4 C dxy 40 1.409738 2 C px
114 1.083210 4 C dxy 109 1.033464 4 C s
106 -0.987023 4 C px 42 -0.946124 2 C pz
53 0.921232 2 C dxx 176 -0.925055 10 H s
Vector 138 Occ=0.000000D+00 E= 3.383594D+00
MO Center= 2.6D-02, -4.0D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.932800 2 C s 109 -2.336283 4 C s
35 1.824170 2 C s 41 -1.805570 2 C py
53 1.629649 2 C dxx 64 1.597070 3 Cl s
40 -1.561390 2 C px 80 -1.436740 3 Cl s
101 -1.427772 4 C s 10 -1.416519 1 C s
Vector 139 Occ=0.000000D+00 E= 3.422658D+00
MO Center= -7.4D-01, -5.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.977669 1 C s 39 -3.549669 2 C s
11 2.574983 1 C px 6 -2.372444 1 C s
43 -2.110969 2 C s 40 2.049045 2 C px
146 1.926806 7 H s 109 1.853568 4 C s
27 -1.811065 1 C dyy 29 -1.777280 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.444771D+00
MO Center= 5.8D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.267359 4 C s 10 -2.103188 1 C s
39 -1.509467 2 C s 42 -1.434410 2 C pz
109 -1.309350 4 C s 137 1.287010 6 H s
126 -1.188347 5 H s 110 -0.998955 4 C px
136 -0.968992 6 H s 138 0.863234 6 H s
Vector 141 Occ=0.000000D+00 E= 3.495784D+00
MO Center= -1.3D-01, -8.8D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477371 4 C s 6 1.195664 1 C s
53 -1.155284 2 C dxx 27 1.105469 1 C dyy
43 -1.101401 2 C s 146 -1.022111 7 H s
35 -0.958948 2 C s 24 0.890396 1 C dxx
156 -0.857464 8 H s 136 0.768471 6 H s
Vector 142 Occ=0.000000D+00 E= 3.517394D+00
MO Center= -4.5D-01, -6.8D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.183869 2 C pz 43 -2.048973 2 C s
109 1.718976 4 C s 101 -1.666065 4 C s
176 1.562583 10 H s 40 1.530462 2 C px
136 1.501378 6 H s 11 1.390324 1 C px
41 -1.390140 2 C py 10 1.334570 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530355D+00
MO Center= -5.0D-01, -5.3D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.753861 2 C s 10 -2.889306 1 C s
40 -2.641632 2 C px 11 -1.867171 1 C px
43 -1.852229 2 C s 14 1.521923 1 C s
26 -1.438565 1 C dxz 101 1.298348 4 C s
42 1.224248 2 C pz 105 -1.193324 4 C s
Vector 144 Occ=0.000000D+00 E= 3.539593D+00
MO Center= -8.3D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.396766 2 C s 41 2.125165 2 C py
25 -1.621090 1 C dxy 10 1.522523 1 C s
39 -1.529365 2 C s 12 -1.338978 1 C py
136 -1.283959 6 H s 57 1.247346 2 C dyz
109 -1.182198 4 C s 28 1.060649 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.565834D+00
MO Center= -7.8D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.143843 8 H s 57 1.860487 2 C dyz
105 -1.796550 4 C s 9 -1.748080 1 C pz
10 1.439060 1 C s 176 1.374179 10 H s
109 1.149153 4 C s 11 1.076207 1 C px
126 -1.077914 5 H s 40 1.053007 2 C px
Vector 146 Occ=0.000000D+00 E= 3.594507D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.247741 2 C s 109 3.050051 4 C s
43 -2.993603 2 C s 105 -2.007498 4 C s
176 1.960830 10 H s 42 1.712933 2 C pz
58 -1.608980 2 C dzz 41 -1.594992 2 C py
106 1.354922 4 C px 54 1.345263 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647229D+00
MO Center= -1.8D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.997330 2 C s 105 -2.861467 4 C s
55 2.736672 2 C dxz 176 2.571525 10 H s
156 2.196016 8 H s 109 2.040713 4 C s
54 -1.835155 2 C dxy 107 -1.683745 4 C py
6 -1.647566 1 C s 166 1.429082 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668754D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.826281 2 C s 105 -3.322058 4 C s
39 2.881148 2 C s 6 2.578962 1 C s
14 -2.524305 1 C s 176 -2.446091 10 H s
107 -2.386934 4 C py 40 2.273526 2 C px
146 -1.905580 7 H s 166 -1.909215 9 H s
Vector 149 Occ=0.000000D+00 E= 3.692646D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.941121 8 H s 9 2.871596 1 C pz
166 2.843929 9 H s 28 -2.380840 1 C dyz
13 2.246658 1 C pz 176 2.128298 10 H s
57 2.052951 2 C dyz 39 1.842284 2 C s
43 1.783682 2 C s 105 -1.624471 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711505D+00
MO Center= -7.9D-01, -4.8D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.138159 7 H s 43 2.972879 2 C s
8 -2.689430 1 C py 126 -2.654403 5 H s
166 -2.288824 9 H s 12 -1.921713 1 C py
55 1.634868 2 C dxz 109 -1.597083 4 C s
25 1.567819 1 C dxy 121 -1.419588 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736136D+00
MO Center= -2.9D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.889925 2 C s 14 -3.495033 1 C s
109 -3.029362 4 C s 101 2.901155 4 C s
136 -2.815844 6 H s 119 2.506691 4 C dxx
176 -2.126826 10 H s 126 -2.092213 5 H s
58 1.873972 2 C dzz 54 1.662458 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.805200D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.459908 7 H s 120 -1.368438 4 C dxy
136 -1.341111 6 H s 54 -1.316374 2 C dxy
102 1.248823 4 C px 126 1.043123 5 H s
119 0.982823 4 C dxx 123 0.954212 4 C dyz
8 -0.859752 1 C py 27 -0.712808 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.851739D+00
MO Center= -5.8D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.564475 6 H s 102 2.347469 4 C px
120 -2.014717 4 C dxy 146 1.721392 7 H s
123 1.690433 4 C dyz 126 1.589366 5 H s
39 -1.565876 2 C s 119 1.559961 4 C dxx
109 -1.405497 4 C s 104 -1.148301 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949784D+00
MO Center= -5.3D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.654401 2 C s 136 0.910878 6 H s
25 -0.849090 1 C dxy 176 -0.839424 10 H s
102 -0.742317 4 C px 39 0.735221 2 C s
119 -0.694822 4 C dxx 8 0.627445 1 C py
109 -0.565249 4 C s 132 -0.545159 5 H px
Vector 155 Occ=0.000000D+00 E= 3.978938D+00
MO Center= -7.5D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.912404 1 C s 109 -1.585342 4 C s
11 -1.505463 1 C px 136 -1.264356 6 H s
105 1.236416 4 C s 157 -1.151276 8 H s
57 1.129607 2 C dyz 40 -1.107086 2 C px
176 1.099373 10 H s 46 1.057153 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006923D+00
MO Center= 7.3D-01, -1.8D+00, -1.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.974940 2 C s 39 1.556922 2 C s
10 -0.988952 1 C s 109 -0.970081 4 C s
80 -0.962812 3 Cl s 64 -0.889166 3 Cl s
141 0.844941 6 H pz 144 -0.747491 6 H pz
108 0.646211 4 C pz 127 -0.638344 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020346D+00
MO Center= 2.2D-01, -1.6D+00, -1.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703717 2 C s 14 -1.240236 1 C s
39 -0.974921 2 C s 80 -0.895762 3 Cl s
121 -0.881387 4 C dxz 44 -0.713947 2 C px
136 -0.620500 6 H s 120 -0.608317 4 C dxy
131 0.554245 5 H pz 114 0.546781 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.042759D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.184689 2 C pz 176 1.079870 10 H s
136 1.068766 6 H s 14 -0.935055 1 C s
46 0.880123 2 C pz 105 -0.874850 4 C s
177 0.849491 10 H s 39 0.830891 2 C s
64 -0.833699 3 Cl s 119 -0.816106 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.061214D+00
MO Center= -9.6D-01, -6.0D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.212470 1 C s 43 -2.129821 2 C s
11 -1.155382 1 C px 44 0.984779 2 C px
126 -0.851984 5 H s 147 -0.849721 7 H s
39 -0.844033 2 C s 6 0.809190 1 C s
105 0.804597 4 C s 64 0.792249 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098622D+00
MO Center= -3.2D-01, -5.8D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.652218 2 C s 41 1.507650 2 C py
39 -1.377275 2 C s 105 1.147548 4 C s
40 1.051768 2 C px 14 -0.939480 1 C s
136 -0.908177 6 H s 166 0.838164 9 H s
64 -0.801792 3 Cl s 119 0.770838 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.116963D+00
MO Center= -7.4D-01, -7.3D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.889911 2 C s 105 -1.256977 4 C s
43 -1.185031 2 C s 14 0.952949 1 C s
13 0.938900 1 C pz 107 -0.849613 4 C py
101 0.701620 4 C s 151 0.699805 7 H pz
154 -0.690433 7 H pz 35 -0.684181 2 C s
Vector 162 Occ=0.000000D+00 E= 4.137158D+00
MO Center= -1.6D-01, -1.3D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.151988 4 C s 41 1.353980 2 C py
10 -1.020084 1 C s 42 -1.020084 2 C pz
39 -1.013093 2 C s 182 0.976174 10 H px
179 -0.931269 10 H px 107 0.924925 4 C py
40 -0.897444 2 C px 36 0.781784 2 C px
Vector 163 Occ=0.000000D+00 E= 4.151178D+00
MO Center= -1.4D+00, -3.8D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140200 1 C py 41 -0.927817 2 C py
163 -0.834905 8 H py 160 0.821811 8 H py
28 0.773691 1 C dyz 43 0.738898 2 C s
13 0.712263 1 C pz 14 -0.681655 1 C s
40 0.636749 2 C px 10 0.629062 1 C s
Vector 164 Occ=0.000000D+00 E= 4.193485D+00
MO Center= -4.4D-01, -1.3D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.019700 2 C s 105 -2.391619 4 C s
107 -1.520683 4 C py 10 -1.434750 1 C s
106 1.119774 4 C px 35 -0.942626 2 C s
12 0.896701 1 C py 41 -0.876298 2 C py
101 0.749706 4 C s 40 -0.728964 2 C px
Vector 165 Occ=0.000000D+00 E= 4.283738D+00
MO Center= -1.0D+00, -6.9D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.272747 1 C s 39 -1.998795 2 C s
105 1.959775 4 C s 11 1.427574 1 C px
126 -1.118203 5 H s 121 -1.039539 4 C dxz
40 -1.013646 2 C px 64 -0.873488 3 Cl s
103 -0.834074 4 C py 14 0.825360 1 C s
Vector 166 Occ=0.000000D+00 E= 4.303234D+00
MO Center= -6.8D-01, -6.5D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711621 2 C s 39 3.050731 2 C s
136 2.198184 6 H s 105 -2.079772 4 C s
109 -2.031445 4 C s 64 -1.661619 3 Cl s
14 1.627747 1 C s 119 -1.429454 4 C dxx
126 1.326259 5 H s 121 1.265983 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568168D+00
MO Center= -2.7D-01, -6.9D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.307111 2 C s 64 3.481643 3 Cl s
80 -3.428903 3 Cl s 14 2.347152 1 C s
63 2.043043 3 Cl s 93 -1.398142 3 Cl dyy
95 -1.365083 3 Cl dzz 90 -1.321057 3 Cl dxx
62 -1.131107 3 Cl s 177 -1.082754 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607614D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.823061 3 Cl s 63 6.610610 3 Cl s
90 -4.190252 3 Cl dxx 93 -4.125307 3 Cl dyy
95 -4.112975 3 Cl dzz 43 -3.750022 2 C s
109 3.672840 4 C s 62 -3.571107 3 Cl s
84 -3.101390 3 Cl dxx 87 -3.111626 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837240D+00
MO Center= -2.1D-01, -8.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.719595 2 C s 36 -1.539648 2 C px
7 -1.346754 1 C px 80 -1.243563 3 Cl s
40 -1.062274 2 C px 39 -0.963940 2 C s
64 0.966723 3 Cl s 14 -0.952936 1 C s
24 -0.918942 1 C dxx 103 0.906674 4 C py
Vector 170 Occ=0.000000D+00 E= 4.971135D+00
MO Center= 6.0D-02, -9.2D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.735433 2 C s 14 -1.815981 1 C s
103 -1.233481 4 C py 109 -1.149483 4 C s
37 -1.135808 2 C py 38 0.967366 2 C pz
56 0.967338 2 C dyy 101 -0.924489 4 C s
10 0.880919 1 C s 177 -0.866954 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998417D+00
MO Center= 1.9D-01, -1.2D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.121184 4 C px 102 1.065544 4 C px
137 1.055628 6 H s 46 -0.960357 2 C pz
139 0.864767 6 H px 138 0.749418 6 H s
9 0.723725 1 C pz 156 -0.721328 8 H s
127 -0.690038 5 H s 178 -0.675748 10 H s
Vector 172 Occ=0.000000D+00 E= 5.034619D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.375048 4 C s 166 -1.285767 9 H s
22 1.117233 1 C dyz 126 1.075818 5 H s
8 -1.053917 1 C py 9 -1.049960 1 C pz
64 1.017909 3 Cl s 55 -0.785607 2 C dxz
176 -0.767704 10 H s 57 -0.679189 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050610D+00
MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.666507 2 C s 109 -2.129483 4 C s
8 1.177383 1 C py 146 -1.175875 7 H s
54 1.018592 2 C dxy 9 -0.964119 1 C pz
14 -0.876735 1 C s 39 -0.850009 2 C s
156 0.794646 8 H s 150 0.771561 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711287D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.039633 2 C s 101 5.376043 4 C s
43 -4.215918 2 C s 35 3.899423 2 C s
105 3.457552 4 C s 113 -2.349491 4 C dxx
116 -2.361068 4 C dyy 118 -2.344520 4 C dzz
50 -2.265495 2 C dyy 47 -2.239079 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794632D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.114792 1 C s 6 5.907033 1 C s
39 3.542276 2 C s 105 -3.147857 4 C s
18 -2.827179 1 C dxx 21 -2.822534 1 C dyy
23 -2.830212 1 C dzz 27 -2.278571 1 C dyy
24 -2.222648 1 C dxx 35 2.196750 2 C s
Vector 176 Occ=0.000000D+00 E= 8.839679D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.581784 2 C s 105 -5.065521 4 C s
10 -4.707633 1 C s 101 -3.826146 4 C s
35 3.567589 2 C s 6 -2.865878 1 C s
52 -2.018681 2 C dzz 50 -1.987627 2 C dyy
58 -1.985381 2 C dzz 47 -1.959567 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441544D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023226 3 Cl s 63 4.805646 3 Cl s
61 -3.153943 3 Cl s 84 -2.579846 3 Cl dxx
87 -2.582702 3 Cl dyy 89 -2.582194 3 Cl dzz
90 -2.008491 3 Cl dxx 93 -1.994360 3 Cl dyy
95 -1.995278 3 Cl dzz 80 -1.478067 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613703D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596901 3 Cl pz 67 2.574697 3 Cl pz
69 -2.282715 3 Cl py 66 -2.262960 3 Cl py
43 1.841960 2 C s 73 -1.851021 3 Cl pz
72 1.624113 3 Cl py 109 -1.172543 4 C s
76 1.014253 3 Cl pz 39 -0.899487 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615910D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251595 3 Cl px 65 3.224220 3 Cl px
71 -2.318432 3 Cl px 74 1.270487 3 Cl px
69 -0.911440 3 Cl py 66 -0.903814 3 Cl py
70 -0.751250 3 Cl pz 67 -0.745010 3 Cl pz
72 0.651022 3 Cl py 77 -0.594020 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723038D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506927 3 Cl py 69 2.503335 3 Cl py
67 2.223475 3 Cl pz 70 2.220013 3 Cl pz
39 1.986494 2 C s 72 -1.945008 3 Cl py
73 -1.728269 3 Cl pz 43 -1.415499 2 C s
75 1.405988 3 Cl py 76 1.258175 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463057D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.858182 4 C s 39 5.644618 2 C s
101 5.595868 4 C s 97 -3.944089 4 C s
43 -3.629932 2 C s 116 -2.397300 4 C dyy
118 -2.386510 4 C dzz 113 -2.362629 4 C dxx
14 2.312317 1 C s 96 2.240518 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496435D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.317784 1 C s 6 5.388646 1 C s
2 -4.065406 1 C s 39 3.989175 2 C s
105 -3.342985 4 C s 18 -2.484492 1 C dxx
24 -2.490481 1 C dxx 21 -2.453619 1 C dyy
23 -2.464893 1 C dzz 27 -2.409305 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535609D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.092440 2 C s 10 -5.609370 1 C s
105 -4.762458 4 C s 35 3.918080 2 C s
31 -3.780721 2 C s 43 -3.550966 2 C s
58 -2.914691 2 C dzz 53 -2.778386 2 C dxx
56 -2.786965 2 C dyy 109 2.698671 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214179D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764377 3 Cl s
59 -1.555374 3 Cl s 64 1.153515 3 Cl s
63 1.091517 3 Cl s 62 0.778583 3 Cl s
84 -0.619321 3 Cl dxx 87 -0.619875 3 Cl dyy
89 -0.619772 3 Cl dzz 90 -0.455886 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.964 0.993 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.800 0.761 0.984 0.891
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.874 0.844 0.834 0.671 0.608 0.579 0.881 0.640 0.951 0.705
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.676 0.934 0.721 0.661 0.993 0.969 0.983 0.990 0.963 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.970 0.991 0.975 0.977 0.995 0.994 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.982 0.952 0.940 0.919 0.988 0.791 0.781 0.844 0.823 0.718
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.732 0.987 0.976 0.808 0.805 0.970 0.983 0.997 0.995 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.996 0.983 0.958 0.947 0.994 0.985 0.976 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.863 0.863
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 0.998 0.997 0.993 0.998 0.900 0.907 0.934 0.931 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.930 0.962 0.980 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.995 0.993 0.981 0.837 0.832 0.972
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.963 0.964 0.962 0.887 0.907 0.937
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.838 0.903 0.978 0.960 0.945 0.936 0.857 0.882 0.982 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.966 0.994 0.992 0.985 0.730 0.991 0.761 0.953 0.990 0.962
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.936 0.981 0.979 0.970 0.731 0.731 0.968 0.979 0.977 0.725
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.725 0.938 0.955 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02128404 y = 0.07241271 z = 0.21040336
moments of inertia (a.u.)
------------------
376.851360254696 -39.039164554147 -87.033313309508
-39.039164554147 305.144384942178 -110.838199349018
-87.033313309508 -110.838199349018 466.668684016330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298280 0.956012 1.926217 -3.180508
1 0 1 0 -0.621075 2.282551 -0.235341 -2.668285
1 0 0 1 -0.545684 -2.513600 -2.726348 4.694264
2 2 0 0 -23.808095 -74.245183 -72.488363 122.925451
2 1 1 0 -0.605586 -7.567553 -9.830938 16.792904
2 1 0 1 -0.428914 -23.717343 -23.489343 46.777771
2 0 2 0 -24.808003 -93.035893 -82.674415 150.902304
2 0 1 1 -0.939144 -28.778227 -26.574259 54.413342
2 0 0 2 -24.568039 -45.055272 -42.979530 63.466763
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000000 -0.000070 0.000019
2 C -0.082979 -0.565702 -0.966048 0.000049 0.000012 0.000006
3 Cl 0.929997 1.842013 1.396149 -0.000013 -0.000027 -0.000008
4 C 1.053313 -2.986522 -0.251961 -0.000015 0.000015 -0.000001
5 H 0.074793 -4.204881 1.060843 -0.000009 -0.000001 -0.000007
6 H 3.006237 -3.376853 -0.684392 0.000009 -0.000012 0.000000
7 H -3.676532 1.293906 -1.466390 -0.000002 -0.000003 0.000002
8 H -3.695471 -1.181731 0.781654 0.000008 0.000036 0.000007
9 H -3.581829 -1.896837 -2.488592 -0.000006 0.000043 -0.000024
10 H 0.717618 0.165542 -2.709406 -0.000021 0.000007 0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 35.84 |
----------------------------------------
| WALL | 0.06 | 35.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -578.04846922 -2.2D-07 0.00003 0.00001 0.00061 0.00179 5747.2
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 1.51388 0.00000
2 Stretch 1 7 1.08788 -0.00000
3 Stretch 1 8 1.08973 -0.00001
4 Stretch 1 9 1.09127 -0.00001
5 Stretch 2 3 1.86366 -0.00003
6 Stretch 2 4 1.46473 -0.00001
7 Stretch 2 10 1.08642 -0.00001
8 Stretch 4 5 1.08001 -0.00000
9 Stretch 4 6 1.07844 0.00001
10 Bend 1 2 3 107.89515 -0.00000
11 Bend 1 2 4 114.39783 -0.00000
12 Bend 1 2 10 111.72261 -0.00001
13 Bend 2 1 7 110.98024 -0.00000
14 Bend 2 1 8 110.15093 -0.00000
15 Bend 2 1 9 109.27552 0.00001
16 Bend 2 4 5 119.42120 -0.00001
17 Bend 2 4 6 120.40847 0.00001
18 Bend 3 2 4 107.86687 0.00000
19 Bend 3 2 10 102.35066 0.00000
20 Bend 4 2 10 111.74621 0.00001
21 Bend 5 4 6 118.78977 -0.00000
22 Bend 7 1 8 108.70868 -0.00000
23 Bend 7 1 9 108.96634 -0.00001
24 Bend 8 1 9 108.71658 0.00001
25 Torsion 1 2 4 5 -32.54515 0.00000
26 Torsion 1 2 4 6 161.02620 0.00000
27 Torsion 3 2 1 7 56.53089 0.00000
28 Torsion 3 2 1 8 -63.90982 0.00001
29 Torsion 3 2 1 9 176.72072 -0.00001
30 Torsion 3 2 4 5 87.50214 -0.00000
31 Torsion 3 2 4 6 -78.92650 -0.00000
32 Torsion 4 2 1 7 176.56241 -0.00000
33 Torsion 4 2 1 8 56.12170 0.00000
34 Torsion 4 2 1 9 -63.24776 -0.00001
35 Torsion 5 4 2 10 -160.74941 0.00000
36 Torsion 6 4 2 10 32.82194 0.00000
37 Torsion 7 1 2 10 -55.22138 0.00000
38 Torsion 8 1 2 10 -175.66209 0.00001
39 Torsion 9 1 2 10 64.96845 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -578.04846922 -2.2D-07 0.00003 0.00001 0.00061 0.00179 5747.2
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 1.51388 0.00000
2 Stretch 1 7 1.08788 -0.00000
3 Stretch 1 8 1.08973 -0.00001
4 Stretch 1 9 1.09127 -0.00001
5 Stretch 2 3 1.86366 -0.00003
6 Stretch 2 4 1.46473 -0.00001
7 Stretch 2 10 1.08642 -0.00001
8 Stretch 4 5 1.08001 -0.00000
9 Stretch 4 6 1.07844 0.00001
10 Bend 1 2 3 107.89515 -0.00000
11 Bend 1 2 4 114.39783 -0.00000
12 Bend 1 2 10 111.72261 -0.00001
13 Bend 2 1 7 110.98024 -0.00000
14 Bend 2 1 8 110.15093 -0.00000
15 Bend 2 1 9 109.27552 0.00001
16 Bend 2 4 5 119.42120 -0.00001
17 Bend 2 4 6 120.40847 0.00001
18 Bend 3 2 4 107.86687 0.00000
19 Bend 3 2 10 102.35066 0.00000
20 Bend 4 2 10 111.74621 0.00001
21 Bend 5 4 6 118.78977 -0.00000
22 Bend 7 1 8 108.70868 -0.00000
23 Bend 7 1 9 108.96634 -0.00001
24 Bend 8 1 9 108.71658 0.00001
25 Torsion 1 2 4 5 -32.54515 0.00000
26 Torsion 1 2 4 6 161.02620 0.00000
27 Torsion 3 2 1 7 56.53089 0.00000
28 Torsion 3 2 1 8 -63.90982 0.00001
29 Torsion 3 2 1 9 176.72072 -0.00001
30 Torsion 3 2 4 5 87.50214 -0.00000
31 Torsion 3 2 4 6 -78.92650 -0.00000
32 Torsion 4 2 1 7 176.56241 -0.00000
33 Torsion 4 2 1 8 56.12170 0.00000
34 Torsion 4 2 1 9 -63.24776 -0.00001
35 Torsion 5 4 2 10 -160.74941 0.00000
36 Torsion 6 4 2 10 32.82194 0.00000
37 Torsion 7 1 2 10 -55.22138 0.00000
38 Torsion 8 1 2 10 -175.66209 0.00001
39 Torsion 9 1 2 10 64.96845 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.55730438 -0.30589132 -0.54910408
2 C 6.0000 -0.04391059 -0.29935650 -0.51121058
3 Cl 17.0000 0.49213311 0.97475135 0.73881034
4 C 6.0000 0.55738930 -1.58039976 -0.13333178
5 H 1.0000 0.03957854 -2.22512757 0.56137408
6 H 1.0000 1.59083210 -1.78695395 -0.36216454
7 H 1.0000 -1.94553725 0.68470538 -0.77598022
8 H 1.0000 -1.95555927 -0.62534497 0.41363345
9 H 1.0000 -1.89542257 -1.00376286 -1.31690603
10 H 1.0000 0.37974686 0.08760093 -1.43375624
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 156.1018855669
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1805083953 -2.6682848349 4.6942638924
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 1.51388 -0.00806
2 Stretch 1 7 1.08788 -0.00727
3 Stretch 1 8 1.08973 -0.00650
4 Stretch 1 9 1.09127 -0.00449
5 Stretch 2 3 1.86366 0.08027
6 Stretch 2 4 1.46473 -0.02594
7 Stretch 2 10 1.08642 -0.00795
8 Stretch 4 5 1.08001 -0.00373
9 Stretch 4 6 1.07844 -0.00621
10 Bend 1 2 3 107.89515 -1.62040
11 Bend 1 2 4 114.39783 2.28503
12 Bend 1 2 10 111.72261 1.92729
13 Bend 2 1 7 110.98024 0.01248
14 Bend 2 1 8 110.15093 -1.61642
15 Bend 2 1 9 109.27552 -1.54904
16 Bend 2 4 5 119.42120 -0.86061
17 Bend 2 4 6 120.40847 0.03912
18 Bend 3 2 4 107.86687 -1.05242
19 Bend 3 2 10 102.35066 -4.77218
20 Bend 4 2 10 111.74621 2.50329
21 Bend 5 4 6 118.78977 0.89436
22 Bend 7 1 8 108.70868 0.75008
23 Bend 7 1 9 108.96634 1.46834
24 Bend 8 1 9 108.71658 1.06985
25 Torsion 1 2 4 5 -32.54515 -68.34259
26 Torsion 1 2 4 6 161.02620 -40.72838
27 Torsion 3 2 1 7 56.53089 -2.65817
28 Torsion 3 2 1 8 -63.90982 -2.53033
29 Torsion 3 2 1 9 176.72072 -1.82591
30 Torsion 3 2 4 5 87.50214 -69.65741
31 Torsion 3 2 4 6 -78.92650 -42.04320
32 Torsion 4 2 1 7 176.56241 -3.64545
33 Torsion 4 2 1 8 56.12170 -3.51761
34 Torsion 4 2 1 9 -63.24776 -2.81319
35 Torsion 5 4 2 10 -160.74941 -74.60777
36 Torsion 6 4 2 10 32.82194 -46.99356
37 Torsion 7 1 2 10 -55.22138 2.94774
38 Torsion 8 1 2 10 -175.66209 3.07559
39 Torsion 9 1 2 10 64.96845 3.78000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.86082 | 1.51388
3 Cl | 2 C | 3.52182 | 1.86366
4 C | 2 C | 2.76793 | 1.46473
5 H | 4 C | 2.04092 | 1.08001
6 H | 4 C | 2.03796 | 1.07844
7 H | 1 C | 2.05579 | 1.08788
8 H | 1 C | 2.05930 | 1.08973
9 H | 1 C | 2.06220 | 1.09127
10 H | 2 C | 2.05304 | 1.08642
------------------------------------------------------------------------------
number of included internuclear distances: 9
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 7 H | 110.98
2 C | 1 C | 8 H | 110.15
2 C | 1 C | 9 H | 109.28
7 H | 1 C | 8 H | 108.71
7 H | 1 C | 9 H | 108.97
8 H | 1 C | 9 H | 108.72
1 C | 2 C | 3 Cl | 107.90
1 C | 2 C | 4 C | 114.40
1 C | 2 C | 10 H | 111.72
3 Cl | 2 C | 4 C | 107.87
3 Cl | 2 C | 10 H | 102.35
4 C | 2 C | 10 H | 111.75
2 C | 4 C | 5 H | 119.42
2 C | 4 C | 6 H | 120.41
5 H | 4 C | 6 H | 118.79
------------------------------------------------------------------------------
number of included internuclear angles: 15
==============================================================================
Task times cpu: 5743.7s wall: 5747.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 5744.0
Time prior to 1st pass: 5744.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253422
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -578.0484692074 -7.34D+02 4.06D-06 1.69D-07 5766.3
4.09D-06 1.62D-07
d= 0,ls=0.0,diis 2 -578.0484691675 3.99D-08 4.76D-06 2.35D-07 5788.6
4.80D-06 2.27D-07
Total DFT energy = -578.048469167537
One electron energy = -1102.668196293543
Coulomb energy = 415.182022217621
Exchange-Corr. energy = -46.664180658524
Nuclear repulsion energy = 156.101885566909
Numeric. integr. density = 40.999990932236
Total iterative time = 44.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026531D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061607D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566539 2 C s 31 0.453158 2 C s
39 0.072690 2 C s 43 -0.026924 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056973D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453599 4 C s
105 0.048909 4 C s 101 0.031535 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054767D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566361 1 C s 2 0.453584 1 C s
10 0.052626 1 C s 6 0.030908 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794850D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615728 3 Cl s 61 0.498406 3 Cl s
60 -0.327518 3 Cl s 59 -0.121973 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.521074D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.940753 3 Cl py 67 0.763807 3 Cl pz
65 0.255300 3 Cl px 69 0.255045 3 Cl py
70 0.207074 3 Cl pz 68 0.069219 3 Cl px
72 0.034736 3 Cl py 73 0.028478 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.513581D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.740873 3 Cl py 65 0.737040 3 Cl px
67 0.665661 3 Cl pz 69 -0.200747 3 Cl py
68 0.199710 3 Cl px 70 0.180369 3 Cl pz
71 0.026636 3 Cl px 72 -0.026529 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.513197D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.962643 3 Cl px 67 -0.712630 3 Cl pz
66 0.317368 3 Cl py 68 0.260834 3 Cl px
70 -0.193087 3 Cl pz 69 0.085995 3 Cl py
71 0.034695 3 Cl px 73 -0.025712 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.651583D-01
MO Center= 8.2D-02, 6.3D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.423094 3 Cl s 35 0.312369 2 C s
62 -0.247259 3 Cl s 101 0.169642 4 C s
6 0.149464 1 C s 64 0.136645 3 Cl s
61 -0.128625 3 Cl s 31 -0.109228 2 C s
105 0.091312 4 C s 80 0.088844 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.581744D-01
MO Center= -3.1D-04, 6.7D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.500937 3 Cl s 62 -0.292004 3 Cl s
6 -0.215051 1 C s 101 -0.205592 4 C s
64 0.195451 3 Cl s 35 -0.165451 2 C s
61 -0.152201 3 Cl s 105 -0.100409 4 C s
109 -0.098458 4 C s 43 0.089730 2 C s
Vector 11 Occ=1.000000D+00 E=-7.966923D-01
MO Center= -5.2D-01, -8.4D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.340817 4 C s 6 0.334522 1 C s
105 -0.166770 4 C s 10 0.129336 1 C s
2 -0.118636 1 C s 97 0.118621 4 C s
36 -0.098431 2 C px 1 -0.077473 1 C s
96 0.076626 4 C s 146 0.069643 7 H s
Vector 12 Occ=1.000000D+00 E=-6.741386D-01
MO Center= -8.2D-02, -6.0D-01, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.336421 2 C s 101 -0.207435 4 C s
6 -0.159044 1 C s 63 -0.156817 3 Cl s
176 0.116725 10 H s 105 -0.112420 4 C s
175 0.111409 10 H s 31 -0.102442 2 C s
64 -0.097021 3 Cl s 103 0.096180 4 C py
Vector 13 Occ=1.000000D+00 E=-5.647661D-01
MO Center= 1.3D-02, -7.8D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194681 2 C s 102 0.184794 4 C px
136 0.155968 6 H s 38 -0.148696 2 C pz
98 0.128295 4 C px 135 0.115472 6 H s
42 -0.108860 2 C pz 9 -0.100144 1 C pz
34 -0.097444 2 C pz 176 0.096173 10 H s
Vector 14 Occ=1.000000D+00 E=-5.233720D-01
MO Center= -6.5D-01, -2.4D-01, -3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179403 1 C py 37 0.156038 2 C py
166 -0.152630 9 H s 64 -0.148933 3 Cl s
76 -0.137648 3 Cl pz 75 -0.123680 3 Cl py
4 0.122666 1 C py 74 -0.116969 3 Cl px
165 -0.114615 9 H s 12 0.113834 1 C py
Vector 15 Occ=1.000000D+00 E=-5.111421D-01
MO Center= -2.5D-01, -9.3D-01, -9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.186276 4 C py 126 -0.164843 5 H s
36 0.142214 2 C px 156 0.135713 8 H s
99 0.126184 4 C py 7 -0.122710 1 C px
75 -0.122850 3 Cl py 125 -0.122339 5 H s
9 0.111972 1 C pz 38 0.110667 2 C pz
Vector 16 Occ=1.000000D+00 E=-4.569109D-01
MO Center= -3.1D-01, -5.1D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.182060 2 C px 7 0.169340 1 C px
75 0.155458 3 Cl py 40 -0.141830 2 C px
102 0.124353 4 C px 104 -0.123642 4 C pz
9 0.121882 1 C pz 76 0.120074 3 Cl pz
136 0.118094 6 H s 32 -0.117029 2 C px
Vector 17 Occ=1.000000D+00 E=-4.472446D-01
MO Center= -8.8D-01, -2.9D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170278 1 C py 156 -0.165470 8 H s
43 -0.159679 2 C s 76 0.151758 3 Cl pz
146 0.142790 7 H s 12 0.140107 1 C py
9 -0.135789 1 C pz 37 -0.136053 2 C py
155 -0.122747 8 H s 103 0.121927 4 C py
Vector 18 Occ=1.000000D+00 E=-4.365220D-01
MO Center= -5.6D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214792 3 Cl py 166 -0.147684 9 H s
66 -0.137758 3 Cl py 8 0.134969 1 C py
102 -0.134778 4 C px 9 0.133176 1 C pz
38 -0.117621 2 C pz 76 0.114655 3 Cl pz
42 -0.111139 2 C pz 78 0.111083 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.654817D-01
MO Center= 3.9D-01, 6.8D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.313421 3 Cl pz 74 0.310499 3 Cl px
75 -0.280808 3 Cl py 77 0.210227 3 Cl px
78 -0.204216 3 Cl py 79 0.205217 3 Cl pz
67 -0.193409 3 Cl pz 65 -0.191020 3 Cl px
66 0.172630 3 Cl py 43 -0.148614 2 C s
Vector 20 Occ=1.000000D+00 E=-3.583274D-01
MO Center= 3.6D-01, 7.9D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.420862 3 Cl px 76 -0.295246 3 Cl pz
77 0.290444 3 Cl px 65 -0.258672 3 Cl px
79 -0.207997 3 Cl pz 71 0.197237 3 Cl px
67 0.180811 3 Cl pz 73 -0.137702 3 Cl pz
75 0.137843 3 Cl py 176 -0.132872 10 H s
Vector 21 Occ=1.000000D+00 E=-2.863269D-01
MO Center= 4.9D-01, -1.1D+00, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.331203 4 C pz 104 0.301618 4 C pz
75 0.275233 3 Cl py 43 0.246651 2 C s
107 0.207082 4 C py 80 -0.198573 3 Cl s
100 0.197134 4 C pz 78 0.194840 3 Cl py
103 0.187989 4 C py 66 -0.163190 3 Cl py
Vector 22 Occ=0.000000D+00 E=-3.183791D-03
MO Center= -5.4D-01, -1.0D+00, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013863 1 C s 109 3.012332 4 C s
43 -1.844955 2 C s 178 -1.608510 10 H s
168 -1.543421 9 H s 128 -1.178486 5 H s
138 -1.109918 6 H s 44 0.991326 2 C px
148 -0.861839 7 H s 46 -0.836856 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.332982D-02
MO Center= -4.7D-01, -1.1D+00, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.183278 2 C s 14 -4.329469 1 C s
178 -3.237327 10 H s 128 2.175569 5 H s
158 1.483948 8 H s 109 -1.359322 4 C s
138 -1.108867 6 H s 110 0.835600 4 C px
80 -0.753939 3 Cl s 45 0.732932 2 C py
Vector 24 Occ=0.000000D+00 E= 1.561048D-02
MO Center= 1.5D-01, -1.3D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.193040 1 C s 109 -2.996367 4 C s
138 2.962342 6 H s 148 -1.914112 7 H s
128 1.504579 5 H s 110 -1.008111 4 C px
178 -0.921483 10 H s 168 -0.830144 9 H s
158 -0.752069 8 H s 43 -0.746726 2 C s
Vector 25 Occ=0.000000D+00 E= 3.113907D-02
MO Center= -2.1D+00, -8.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.626238 9 H s 148 -2.409683 7 H s
158 -2.281404 8 H s 43 1.858070 2 C s
14 -1.301996 1 C s 16 1.220086 1 C py
17 1.177225 1 C pz 80 -0.717113 3 Cl s
15 -0.489062 1 C px 44 -0.448164 2 C px
Vector 26 Occ=0.000000D+00 E= 3.895013D-02
MO Center= -5.2D-02, -8.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.551603 2 C s 14 -4.648584 1 C s
138 4.648247 6 H s 128 -3.913620 5 H s
178 -3.816619 10 H s 109 -3.366920 4 C s
110 -2.148737 4 C px 148 2.110320 7 H s
80 -1.603828 3 Cl s 112 1.607631 4 C pz
Vector 27 Occ=0.000000D+00 E= 4.798731D-02
MO Center= -3.9D-01, 8.9D-02, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.649178 2 C s 80 -3.953666 3 Cl s
128 3.944883 5 H s 138 -3.561584 6 H s
158 -3.334161 8 H s 46 3.031653 2 C pz
148 2.684924 7 H s 109 -2.669020 4 C s
110 2.629476 4 C px 14 1.902990 1 C s
Vector 28 Occ=0.000000D+00 E= 4.907775D-02
MO Center= -3.1D-01, 2.9D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.050806 2 C s 109 -7.073770 4 C s
148 3.438477 7 H s 158 -3.419841 8 H s
14 -2.945445 1 C s 80 2.831474 3 Cl s
45 -2.352593 2 C py 128 2.342053 5 H s
110 1.888085 4 C px 44 -1.375403 2 C px
Vector 29 Occ=0.000000D+00 E= 7.374291D-02
MO Center= 3.0D-01, -3.6D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.833458 2 C s 109 -10.187640 4 C s
14 -8.261546 1 C s 168 -3.921699 9 H s
178 3.888836 10 H s 46 3.436389 2 C pz
15 -3.178406 1 C px 45 -3.054480 2 C py
111 -2.743036 4 C py 44 -2.398221 2 C px
Vector 30 Occ=0.000000D+00 E= 8.737856D-02
MO Center= -5.7D-01, -3.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.123073 4 C s 45 4.631177 2 C py
43 -3.577502 2 C s 80 -2.721048 3 Cl s
111 2.632871 4 C py 158 -2.635496 8 H s
16 -2.309905 1 C py 128 1.421681 5 H s
15 -1.237265 1 C px 44 -1.207706 2 C px
Vector 31 Occ=0.000000D+00 E= 8.981464D-02
MO Center= -5.8D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.697438 2 C s 14 -11.768716 1 C s
109 -6.744543 4 C s 44 -4.970510 2 C px
15 -4.573593 1 C px 178 2.402411 10 H s
110 2.019995 4 C px 80 -1.988214 3 Cl s
148 -1.985755 7 H s 45 -1.899601 2 C py
Vector 32 Occ=0.000000D+00 E= 1.054965D-01
MO Center= -2.2D-01, 1.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.936319 2 C s 109 -11.418502 4 C s
14 -5.604935 1 C s 45 -4.836768 2 C py
111 -3.746570 4 C py 168 3.155597 9 H s
17 2.651702 1 C pz 15 -2.522966 1 C px
138 -2.496143 6 H s 158 -2.466328 8 H s
Vector 33 Occ=0.000000D+00 E= 1.105405D-01
MO Center= 2.3D-01, -3.4D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.887649 2 C s 14 -4.097705 1 C s
128 -3.492385 5 H s 111 -2.614735 4 C py
158 2.549768 8 H s 44 -2.395494 2 C px
80 -2.115736 3 Cl s 45 1.435699 2 C py
46 1.305972 2 C pz 110 1.305702 4 C px
Vector 34 Occ=0.000000D+00 E= 1.254763D-01
MO Center= -3.8D-01, -1.1D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.419947 4 C s 14 -12.645341 1 C s
43 -11.709360 2 C s 44 -8.690050 2 C px
46 -7.487918 2 C pz 45 6.990756 2 C py
111 5.236614 4 C py 80 5.201176 3 Cl s
15 -4.860566 1 C px 158 -4.853589 8 H s
Vector 35 Occ=0.000000D+00 E= 1.289360D-01
MO Center= 7.0D-01, -4.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.279202 1 C s 44 9.371210 2 C px
109 -7.175919 4 C s 111 -4.035833 4 C py
112 3.427448 4 C pz 128 -3.358185 5 H s
15 3.313026 1 C px 178 -2.580533 10 H s
81 -1.963677 3 Cl px 46 -1.725525 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.296138D-01
MO Center= -3.6D-01, -1.3D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.504245 1 C s 43 -11.934086 2 C s
44 4.964546 2 C px 80 4.417210 3 Cl s
15 3.544064 1 C px 46 -3.250792 2 C pz
111 -2.919155 4 C py 128 -2.815707 5 H s
45 -2.161811 2 C py 82 -1.703074 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.323150D-01
MO Center= 1.0D-01, -1.7D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.860106 2 C s 80 -10.460623 3 Cl s
14 -6.500703 1 C s 46 5.684010 2 C pz
109 -4.661819 4 C s 45 4.252444 2 C py
15 -3.509188 1 C px 83 3.252208 3 Cl pz
17 -2.617918 1 C pz 111 -2.041547 4 C py
Vector 38 Occ=0.000000D+00 E= 1.368282D-01
MO Center= -3.9D-01, -7.1D-02, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.677269 2 C px 109 -3.938156 4 C s
168 3.828559 9 H s 111 -3.495271 4 C py
128 -3.483349 5 H s 15 3.233925 1 C px
43 -2.642053 2 C s 105 2.085722 4 C s
110 -1.688439 4 C px 82 -1.645515 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.487935D-01
MO Center= -3.4D-01, -6.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.336481 2 C s 14 -9.915213 1 C s
110 5.380778 4 C px 138 -5.047571 6 H s
178 -4.312158 10 H s 148 4.083115 7 H s
109 -3.396121 4 C s 158 3.084989 8 H s
128 2.665543 5 H s 16 -2.353794 1 C py
Vector 40 Occ=0.000000D+00 E= 1.516753D-01
MO Center= -2.0D-01, -5.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.283986 1 C s 109 -6.532574 4 C s
46 5.036300 2 C pz 138 -4.949427 6 H s
148 4.878634 7 H s 178 4.716927 10 H s
110 4.669575 4 C px 16 -4.445693 1 C py
111 -4.107257 4 C py 15 3.338200 1 C px
Vector 41 Occ=0.000000D+00 E= 1.619708D-01
MO Center= 5.8D-01, -9.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.424594 4 C s 14 -13.978055 1 C s
44 -7.811965 2 C px 46 5.170423 2 C pz
178 5.030896 10 H s 138 -4.668540 6 H s
15 -3.805414 1 C px 112 -3.210277 4 C pz
111 3.133846 4 C py 105 -3.076853 4 C s
Vector 42 Occ=0.000000D+00 E= 1.692254D-01
MO Center= -5.6D-01, -1.0D+00, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.146861 2 C s 14 -24.780158 1 C s
138 8.024766 6 H s 128 -7.659774 5 H s
109 -6.782304 4 C s 110 -6.714306 4 C px
15 -5.167555 1 C px 112 4.962454 4 C pz
178 -4.731469 10 H s 46 -2.733706 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.835503D-01
MO Center= -1.1D+00, -8.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.470731 2 C s 109 -27.187400 4 C s
14 -9.358568 1 C s 110 7.349388 4 C px
45 -6.785739 2 C py 46 6.529303 2 C pz
148 6.551062 7 H s 16 -4.953984 1 C py
111 -4.764086 4 C py 128 4.631385 5 H s
Vector 44 Occ=0.000000D+00 E= 1.844480D-01
MO Center= -7.8D-01, -7.1D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.511492 2 C s 14 -15.587928 1 C s
109 -14.584013 4 C s 80 -10.467849 3 Cl s
44 -6.585238 2 C px 158 -6.017269 8 H s
168 5.945103 9 H s 17 4.902044 1 C pz
110 4.900031 4 C px 46 4.484388 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.160526D-01
MO Center= -8.5D-01, -3.6D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.379420 4 C s 43 -8.113878 2 C s
45 5.742630 2 C py 178 -4.146901 10 H s
14 3.773501 1 C s 46 -3.721523 2 C pz
111 3.069501 4 C py 147 -2.580743 7 H s
158 -2.220643 8 H s 177 -2.090786 10 H s
Vector 46 Occ=0.000000D+00 E= 2.305188D-01
MO Center= -7.7D-01, -8.7D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.144061 2 C s 14 -15.159455 1 C s
44 -7.846989 2 C px 15 -3.880263 1 C px
80 -3.714902 3 Cl s 110 3.190985 4 C px
127 3.148313 5 H s 128 2.544210 5 H s
109 -2.506475 4 C s 45 2.488674 2 C py
Vector 47 Occ=0.000000D+00 E= 2.382872D-01
MO Center= -6.5D-01, -1.6D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.073987 4 C s 43 -18.379804 2 C s
80 -11.552061 3 Cl s 45 9.040356 2 C py
14 7.380279 1 C s 110 -5.462876 4 C px
111 4.469960 4 C py 16 3.025409 1 C py
64 2.924769 3 Cl s 147 -2.929652 7 H s
Vector 48 Occ=0.000000D+00 E= 2.498467D-01
MO Center= 1.8D-01, -3.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.068175 2 C s 80 -19.437666 3 Cl s
14 -9.331853 1 C s 46 7.976140 2 C pz
82 4.319934 3 Cl py 137 -3.698620 6 H s
138 -3.521986 6 H s 110 3.493491 4 C px
83 3.392873 3 Cl pz 10 -3.005737 1 C s
Vector 49 Occ=0.000000D+00 E= 2.839576D-01
MO Center= 2.4D-01, -7.8D-01, -4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.602697 2 C s 109 -9.485355 4 C s
14 -8.308393 1 C s 44 5.076215 2 C px
110 -4.896979 4 C px 177 -4.080349 10 H s
112 4.015771 4 C pz 128 -3.690902 5 H s
138 3.675410 6 H s 111 -3.571049 4 C py
Vector 50 Occ=0.000000D+00 E= 2.985549D-01
MO Center= -8.4D-01, -2.7D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.462581 1 C s 43 -19.282810 2 C s
10 9.525368 1 C s 109 8.827799 4 C s
39 -8.140314 2 C s 178 4.277770 10 H s
147 -4.055618 7 H s 148 -3.903971 7 H s
157 -3.627500 8 H s 105 3.031130 4 C s
Vector 51 Occ=0.000000D+00 E= 3.045263D-01
MO Center= 9.6D-03, -7.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.211660 1 C s 43 -8.765476 2 C s
110 6.623555 4 C px 109 -6.474432 4 C s
46 5.149332 2 C pz 138 -4.855547 6 H s
15 4.804067 1 C px 39 -3.973951 2 C s
45 -3.838513 2 C py 178 3.847127 10 H s
Vector 52 Occ=0.000000D+00 E= 3.372775D-01
MO Center= -6.9D-01, -4.3D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.244599 2 C s 109 -24.780509 4 C s
80 -18.475936 3 Cl s 46 7.975817 2 C pz
157 -5.753765 8 H s 177 -5.430257 10 H s
111 -5.167037 4 C py 14 5.133489 1 C s
110 4.736065 4 C px 167 -3.974847 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154707D-01
MO Center= -5.9D-01, -4.5D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.115429 4 C s 10 -5.768362 1 C s
14 -3.463014 1 C s 167 2.496750 9 H s
101 -2.442523 4 C s 44 -2.189970 2 C px
6 2.062853 1 C s 16 1.687853 1 C py
168 1.675904 9 H s 39 -1.618706 2 C s
Vector 54 Occ=0.000000D+00 E= 4.216376D-01
MO Center= 1.6D-01, 3.2D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.040955 2 C s 109 -6.519166 4 C s
14 -6.120910 1 C s 105 -5.502417 4 C s
10 -4.672500 1 C s 80 -4.659646 3 Cl s
39 -2.600406 2 C s 46 2.613189 2 C pz
45 -2.434489 2 C py 82 2.078653 3 Cl py
Vector 55 Occ=0.000000D+00 E= 4.408847D-01
MO Center= -4.9D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.816638 2 C s 109 -6.267153 4 C s
46 5.082267 2 C pz 105 -3.984714 4 C s
10 -3.785254 1 C s 178 3.646389 10 H s
110 3.491536 4 C px 44 -3.360744 2 C px
39 3.299005 2 C s 80 -2.920259 3 Cl s
Vector 56 Occ=0.000000D+00 E= 4.473412D-01
MO Center= -3.1D-01, -8.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.361852 1 C s 43 4.604155 2 C s
128 4.233886 5 H s 110 3.870223 4 C px
80 -3.786689 3 Cl s 138 -3.559289 6 H s
147 -2.970954 7 H s 112 -2.746819 4 C pz
14 2.307892 1 C s 137 -2.280318 6 H s
Vector 57 Occ=0.000000D+00 E= 4.543649D-01
MO Center= 3.3D-01, -2.5D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.256703 4 C s 43 -9.296966 2 C s
105 -4.480737 4 C s 39 3.942126 2 C s
64 -3.099805 3 Cl s 45 2.947030 2 C py
14 2.375035 1 C s 111 2.112089 4 C py
148 -2.067323 7 H s 10 2.015364 1 C s
Vector 58 Occ=0.000000D+00 E= 4.778559D-01
MO Center= -1.2D-01, -3.1D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.229657 4 C s 39 -6.054949 2 C s
10 5.776018 1 C s 43 -3.821962 2 C s
64 2.864486 3 Cl s 14 -2.761889 1 C s
109 -2.497973 4 C s 17 -2.070425 1 C pz
46 2.059461 2 C pz 128 1.948114 5 H s
Vector 59 Occ=0.000000D+00 E= 4.920930D-01
MO Center= 8.9D-02, 1.2D-01, 2.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.889304 4 C s 10 6.175610 1 C s
43 -4.169757 2 C s 80 3.092364 3 Cl s
14 -2.812482 1 C s 39 -2.526226 2 C s
137 -1.802932 6 H s 6 -1.773342 1 C s
44 -1.697508 2 C px 16 -1.672257 1 C py
Vector 60 Occ=0.000000D+00 E= 4.960097D-01
MO Center= 2.1D-01, 8.0D-01, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.719049 1 C s 39 -4.654551 2 C s
14 -4.453609 1 C s 44 -2.814739 2 C px
43 1.984262 2 C s 15 -1.873355 1 C px
77 1.746159 3 Cl px 6 -1.388851 1 C s
138 1.357276 6 H s 35 1.323495 2 C s
Vector 61 Occ=0.000000D+00 E= 5.068879D-01
MO Center= -2.3D-01, 1.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.590391 2 C s 14 -10.025504 1 C s
39 -8.064877 2 C s 10 7.809837 1 C s
109 -7.376063 4 C s 46 7.170630 2 C pz
80 -5.036779 3 Cl s 44 -4.121480 2 C px
178 4.034040 10 H s 45 -2.598854 2 C py
Vector 62 Occ=0.000000D+00 E= 5.197059D-01
MO Center= 3.1D-02, -2.8D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.237582 2 C s 14 -12.924976 1 C s
80 -6.485256 3 Cl s 105 -4.518191 4 C s
44 -3.201028 2 C px 15 -2.652292 1 C px
10 2.055785 1 C s 177 -2.029222 10 H s
40 1.920946 2 C px 64 1.797078 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.279955D-01
MO Center= 2.5D-01, -5.0D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.668459 2 C s 39 9.584384 2 C s
109 6.335972 4 C s 14 -3.594611 1 C s
105 -3.423759 4 C s 45 2.840904 2 C py
46 -2.826317 2 C pz 111 2.723467 4 C py
35 -2.531000 2 C s 44 -2.350171 2 C px
Vector 64 Occ=0.000000D+00 E= 5.461935D-01
MO Center= 2.6D-02, -8.8D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.021414 4 C s 109 -3.940111 4 C s
43 3.144050 2 C s 138 2.793839 6 H s
46 -1.922715 2 C pz 101 -1.878673 4 C s
168 1.830711 9 H s 110 -1.802233 4 C px
14 -1.708812 1 C s 112 1.694052 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.542705D-01
MO Center= -2.9D-01, -4.1D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.543422 2 C s 10 -7.369289 1 C s
14 3.738539 1 C s 177 -3.285211 10 H s
35 -3.141870 2 C s 6 2.103035 1 C s
158 -2.049179 8 H s 80 -1.986951 3 Cl s
53 -1.896096 2 C dxx 56 -1.886206 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.678963D-01
MO Center= -3.0D-01, -6.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.464100 4 C s 80 6.249565 3 Cl s
14 -5.619222 1 C s 10 -5.314176 1 C s
127 3.008975 5 H s 64 -2.963909 3 Cl s
167 2.392585 9 H s 46 -2.265966 2 C pz
137 2.124699 6 H s 15 -1.925860 1 C px
Vector 67 Occ=0.000000D+00 E= 5.762208D-01
MO Center= -7.4D-01, -8.3D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.718367 2 C s 39 -7.061020 2 C s
14 -5.941929 1 C s 80 -3.667261 3 Cl s
105 3.561817 4 C s 109 -3.169829 4 C s
167 2.692049 9 H s 10 -2.510947 1 C s
110 2.410839 4 C px 46 2.008546 2 C pz
Vector 68 Occ=0.000000D+00 E= 5.843576D-01
MO Center= -1.8D-01, -7.7D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.758337 1 C s 43 3.731191 2 C s
105 -3.604070 4 C s 137 2.274639 6 H s
128 -2.246523 5 H s 147 -2.146223 7 H s
14 -2.077157 1 C s 6 -1.991019 1 C s
168 1.976121 9 H s 112 1.822007 4 C pz
Vector 69 Occ=0.000000D+00 E= 5.954506D-01
MO Center= -8.2D-01, -1.6D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.420452 2 C s 14 -6.419701 1 C s
105 -3.951325 4 C s 10 -3.207174 1 C s
147 3.156298 7 H s 12 -2.604857 1 C py
148 -2.565682 7 H s 44 -2.321190 2 C px
15 -2.202174 1 C px 40 1.996804 2 C px
Vector 70 Occ=0.000000D+00 E= 6.115526D-01
MO Center= -6.5D-01, -4.3D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.071524 2 C s 80 -6.189004 3 Cl s
14 5.808302 1 C s 44 3.813677 2 C px
157 -2.546063 8 H s 11 -2.490336 1 C px
13 2.482208 1 C pz 158 2.489818 8 H s
15 2.473838 1 C px 109 2.445574 4 C s
Vector 71 Occ=0.000000D+00 E= 6.170253D-01
MO Center= -8.2D-01, -3.2D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.535829 2 C s 105 -4.727556 4 C s
43 3.276582 2 C s 109 -3.218988 4 C s
11 -2.396019 1 C px 157 -2.389712 8 H s
12 -1.740157 1 C py 127 1.599874 5 H s
41 -1.525493 2 C py 110 1.533094 4 C px
Vector 72 Occ=0.000000D+00 E= 6.189103D-01
MO Center= -3.0D-01, -3.8D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.633376 2 C s 109 -9.260790 4 C s
64 -3.701075 3 Cl s 39 3.613592 2 C s
10 -3.538840 1 C s 14 -2.707238 1 C s
110 2.638512 4 C px 167 -2.501438 9 H s
46 2.274116 2 C pz 45 -1.917459 2 C py
Vector 73 Occ=0.000000D+00 E= 6.359519D-01
MO Center= 7.1D-02, -5.0D-01, -6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.247575 2 C s 14 -15.872776 1 C s
39 12.216339 2 C s 109 -10.280371 4 C s
10 -6.675532 1 C s 177 -6.024076 10 H s
64 -5.416143 3 Cl s 105 -4.029473 4 C s
15 -2.832410 1 C px 178 -2.679989 10 H s
Vector 74 Occ=0.000000D+00 E= 6.620370D-01
MO Center= 2.6D-01, -9.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.670763 2 C s 109 -10.156025 4 C s
10 6.456713 1 C s 110 5.170717 4 C px
46 4.821531 2 C pz 137 -4.029568 6 H s
64 -3.730958 3 Cl s 80 -3.614922 3 Cl s
39 -3.584054 2 C s 44 -3.524677 2 C px
Vector 75 Occ=0.000000D+00 E= 6.703622D-01
MO Center= -4.6D-01, -4.7D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.984726 4 C s 14 -8.489604 1 C s
43 -7.826846 2 C s 10 -7.507149 1 C s
64 7.035544 3 Cl s 157 3.961884 8 H s
167 3.258740 9 H s 45 3.164382 2 C py
177 2.770424 10 H s 63 -2.490841 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.965845D-01
MO Center= 2.9D-02, -5.0D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.399493 4 C s 39 9.556190 2 C s
80 -9.479217 3 Cl s 109 8.620361 4 C s
10 4.968288 1 C s 45 4.721715 2 C py
107 -4.608438 4 C py 41 -4.421494 2 C py
43 4.165985 2 C s 40 2.945375 2 C px
Vector 77 Occ=0.000000D+00 E= 7.330635D-01
MO Center= -2.3D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.896387 2 C s 109 -12.726726 4 C s
39 -10.998140 2 C s 80 -9.994359 3 Cl s
105 5.417508 4 C s 46 4.469684 2 C pz
64 4.296203 3 Cl s 35 3.871184 2 C s
14 3.703443 1 C s 111 -3.184875 4 C py
Vector 78 Occ=0.000000D+00 E= 7.417122D-01
MO Center= -5.4D-01, -5.7D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.005857 2 C s 39 -14.833205 2 C s
14 -11.412906 1 C s 10 11.080065 1 C s
109 -6.947456 4 C s 40 4.642472 2 C px
35 3.868401 2 C s 11 3.396396 1 C px
44 -2.722511 2 C px 15 -2.550310 1 C px
Vector 79 Occ=0.000000D+00 E= 7.945769D-01
MO Center= -1.5D-01, -4.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.903817 2 C s 39 -10.812415 2 C s
14 -8.696837 1 C s 10 5.224544 1 C s
105 3.801542 4 C s 35 3.030591 2 C s
80 -2.706000 3 Cl s 109 -2.090141 4 C s
11 2.038007 1 C px 15 -1.894218 1 C px
Vector 80 Occ=0.000000D+00 E= 8.110460D-01
MO Center= -3.5D-01, -6.5D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.558798 1 C s 39 3.409364 2 C s
106 -2.350468 4 C px 109 2.327770 4 C s
105 -2.280388 4 C s 43 -2.069410 2 C s
12 2.042367 1 C py 136 1.866672 6 H s
147 -1.662073 7 H s 40 1.553204 2 C px
Vector 81 Occ=0.000000D+00 E= 8.507351D-01
MO Center= -4.2D-01, -3.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.461962 1 C s 14 -4.590719 1 C s
39 -4.219152 2 C s 105 -2.951519 4 C s
43 2.220654 2 C s 64 2.042658 3 Cl s
109 1.787802 4 C s 6 -1.744085 1 C s
11 1.484794 1 C px 110 -1.435414 4 C px
Vector 82 Occ=0.000000D+00 E= 8.712088D-01
MO Center= 1.6D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.878827 2 C s 64 7.606504 3 Cl s
39 -5.806996 2 C s 80 -4.887016 3 Cl s
63 -2.842389 3 Cl s 105 -2.558722 4 C s
10 1.949109 1 C s 90 -1.785603 3 Cl dxx
93 -1.510590 3 Cl dyy 35 1.478910 2 C s
Vector 83 Occ=0.000000D+00 E= 9.117245D-01
MO Center= -4.3D-01, -6.7D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745709 2 C s 80 -1.960967 3 Cl s
109 -1.755508 4 C s 40 -1.485053 2 C px
106 1.473226 4 C px 136 -1.441780 6 H s
44 1.349090 2 C px 41 1.239499 2 C py
42 -1.145654 2 C pz 128 -1.007611 5 H s
Vector 84 Occ=0.000000D+00 E= 9.601782D-01
MO Center= -1.5D-01, -1.2D+00, -5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.631120 4 C px 39 2.212567 2 C s
40 -1.599100 2 C px 43 -1.501578 2 C s
42 1.454192 2 C pz 136 -1.267019 6 H s
14 1.222978 1 C s 108 -1.166810 4 C pz
110 -1.044632 4 C px 126 1.042452 5 H s
Vector 85 Occ=0.000000D+00 E= 9.725991D-01
MO Center= 1.6D-01, -1.0D+00, -5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.834488 2 C s 109 -6.251959 4 C s
10 -4.978613 1 C s 105 3.975063 4 C s
64 3.561788 3 Cl s 39 -3.183817 2 C s
42 -2.573473 2 C pz 80 -2.342527 3 Cl s
40 -1.766345 2 C px 6 1.577485 1 C s
Vector 86 Occ=0.000000D+00 E= 1.011118D+00
MO Center= -5.1D-01, -4.3D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.526361 2 C s 42 4.336247 2 C pz
40 -3.175679 2 C px 41 -3.104048 2 C py
105 -3.107364 4 C s 176 2.522799 10 H s
106 2.180823 4 C px 177 2.040887 10 H s
43 -2.005929 2 C s 13 -1.748568 1 C pz
Vector 87 Occ=0.000000D+00 E= 1.042107D+00
MO Center= -4.0D-01, -7.4D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.801591 2 C s 43 -3.709628 2 C s
105 -3.038872 4 C s 10 -3.020795 1 C s
14 2.558326 1 C s 46 -2.308463 2 C pz
64 2.209410 3 Cl s 41 -1.804333 2 C py
109 1.809926 4 C s 110 -1.637360 4 C px
Vector 88 Occ=0.000000D+00 E= 1.059777D+00
MO Center= 4.4D-02, -6.0D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.102591 3 Cl s 39 -5.022290 2 C s
14 -2.592865 1 C s 63 -2.033619 3 Cl s
35 1.957823 2 C s 41 -1.568421 2 C py
58 1.422170 2 C dzz 10 -1.392869 1 C s
177 1.388452 10 H s 78 -1.324426 3 Cl py
Vector 89 Occ=0.000000D+00 E= 1.088969D+00
MO Center= -7.2D-01, -4.7D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.921681 2 C s 105 -5.296760 4 C s
39 4.771263 2 C s 109 -2.205446 4 C s
12 -2.118286 1 C py 64 -1.818950 3 Cl s
80 -1.727953 3 Cl s 101 1.696440 4 C s
107 -1.578247 4 C py 146 1.386375 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109070D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.806508 1 C s 43 -2.632992 2 C s
105 2.303053 4 C s 41 2.180051 2 C py
64 2.168542 3 Cl s 109 -2.013136 4 C s
39 -1.958253 2 C s 40 -1.733816 2 C px
12 -1.649295 1 C py 146 1.329877 7 H s
Vector 91 Occ=0.000000D+00 E= 1.158543D+00
MO Center= -9.2D-01, -4.0D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -4.066192 2 C pz 13 3.988102 1 C pz
10 3.620973 1 C s 39 -2.543028 2 C s
43 -1.986768 2 C s 64 1.768152 3 Cl s
166 1.731642 9 H s 6 -1.664868 1 C s
41 -1.630409 2 C py 35 1.572883 2 C s
Vector 92 Occ=0.000000D+00 E= 1.186454D+00
MO Center= -9.4D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.576523 2 C s 39 7.097433 2 C s
14 -4.782280 1 C s 10 -4.283899 1 C s
64 -3.775675 3 Cl s 105 -3.214468 4 C s
44 -2.440250 2 C px 109 -2.386122 4 C s
41 -2.135356 2 C py 27 2.071763 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197067D+00
MO Center= -5.4D-01, -7.9D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.003869 2 C s 109 -4.369950 4 C s
41 3.958755 2 C py 10 -3.386138 1 C s
64 -3.110145 3 Cl s 46 2.859413 2 C pz
105 -2.704082 4 C s 101 2.616439 4 C s
119 2.395094 4 C dxx 45 -2.340430 2 C py
Vector 94 Occ=0.000000D+00 E= 1.214422D+00
MO Center= -2.8D-01, -7.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.600236 2 C s 39 4.419940 2 C s
14 3.476306 1 C s 42 2.444868 2 C pz
109 2.323520 4 C s 41 -2.101251 2 C py
10 -1.953920 1 C s 35 -1.774766 2 C s
64 -1.768249 3 Cl s 12 1.477660 1 C py
Vector 95 Occ=0.000000D+00 E= 1.237091D+00
MO Center= -4.6D-01, -7.2D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.682446 4 C s 43 -4.087622 2 C s
101 -3.841847 4 C s 119 -2.762990 4 C dxx
10 -2.747691 1 C s 46 -2.663229 2 C pz
124 -2.637467 4 C dzz 109 1.762387 4 C s
122 -1.684170 4 C dyy 6 1.656864 1 C s
Vector 96 Occ=0.000000D+00 E= 1.268553D+00
MO Center= -3.3D-01, -8.6D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.776341 2 C s 105 -10.458227 4 C s
39 9.447356 2 C s 14 -4.879499 1 C s
107 -4.089452 4 C py 10 -3.695280 1 C s
80 -2.723216 3 Cl s 101 2.735930 4 C s
124 2.350000 4 C dzz 106 2.310669 4 C px
Vector 97 Occ=0.000000D+00 E= 1.282731D+00
MO Center= -6.8D-01, -6.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.685418 1 C s 105 -4.068789 4 C s
11 3.539192 1 C px 6 -3.280842 1 C s
29 -3.009660 1 C dzz 109 2.563714 4 C s
40 2.536340 2 C px 27 -2.344099 1 C dyy
157 -1.878310 8 H s 35 -1.575611 2 C s
Vector 98 Occ=0.000000D+00 E= 1.316635D+00
MO Center= -1.0D-02, -8.1D-01, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.252804 2 C px 43 -4.206138 2 C s
10 3.497574 1 C s 109 3.047529 4 C s
11 2.395366 1 C px 105 -1.991268 4 C s
107 -1.982210 4 C py 24 1.889190 1 C dxx
127 -1.760244 5 H s 110 -1.663887 4 C px
Vector 99 Occ=0.000000D+00 E= 1.338361D+00
MO Center= -9.0D-01, -5.1D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.001311 4 C s 41 3.626032 2 C py
10 -3.459571 1 C s 109 -2.952047 4 C s
107 2.752660 4 C py 64 -2.634769 3 Cl s
80 2.317941 3 Cl s 14 2.218412 1 C s
44 2.074387 2 C px 40 -2.059021 2 C px
Vector 100 Occ=0.000000D+00 E= 1.341012D+00
MO Center= -5.6D-01, -5.8D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.019066 2 C s 39 7.324179 2 C s
109 5.615417 4 C s 14 3.322111 1 C s
105 -3.182824 4 C s 35 -3.014542 2 C s
58 -2.935923 2 C dzz 10 2.138470 1 C s
53 -1.828692 2 C dxx 11 1.795307 1 C px
Vector 101 Occ=0.000000D+00 E= 1.385223D+00
MO Center= -8.2D-01, -3.3D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.735221 1 C s 43 -2.707190 2 C s
40 -2.634203 2 C px 39 -2.531174 2 C s
119 2.174104 4 C dxx 136 -2.078928 6 H s
11 1.873238 1 C px 101 1.863609 4 C s
122 1.523985 4 C dyy 109 1.455322 4 C s
Vector 102 Occ=0.000000D+00 E= 1.402177D+00
MO Center= -3.4D-01, -5.1D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.420133 1 C s 6 3.217388 1 C s
39 -3.218247 2 C s 43 2.933187 2 C s
24 2.797705 1 C dxx 40 2.452726 2 C px
27 2.192440 1 C dyy 146 -2.103716 7 H s
29 1.746717 1 C dzz 57 1.709833 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.431303D+00
MO Center= -6.6D-01, -5.3D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.421141 2 C s 146 -2.754841 7 H s
39 -2.601208 2 C s 101 2.545575 4 C s
10 -2.485409 1 C s 119 2.374915 4 C dxx
41 2.316220 2 C py 14 -2.249811 1 C s
177 -2.167373 10 H s 80 -2.153523 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.452712D+00
MO Center= -1.7D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.360940 2 C s 39 -5.732587 2 C s
109 -3.421592 4 C s 40 3.229955 2 C px
14 -3.144839 1 C s 6 2.986071 1 C s
29 2.769186 1 C dzz 24 2.679785 1 C dxx
56 2.598438 2 C dyy 35 2.406646 2 C s
Vector 105 Occ=0.000000D+00 E= 1.479435D+00
MO Center= -4.6D-01, -1.5D-01, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.480583 2 C s 109 -6.911657 4 C s
39 5.852319 2 C s 177 -3.792891 10 H s
14 -3.623663 1 C s 80 -2.863612 3 Cl s
28 -1.936780 1 C dyz 10 -1.666260 1 C s
40 -1.560339 2 C px 26 1.441596 1 C dxz
Vector 106 Occ=0.000000D+00 E= 1.484698D+00
MO Center= 4.5D-01, -1.3D+00, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.166304 2 C s 43 -5.184738 2 C s
10 -3.658464 1 C s 109 3.341326 4 C s
137 -2.839915 6 H s 106 2.309008 4 C px
35 -2.166838 2 C s 56 -2.041864 2 C dyy
126 1.934184 5 H s 120 -1.900542 4 C dxy
Vector 107 Occ=0.000000D+00 E= 1.498665D+00
MO Center= -1.0D+00, -8.0D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.648693 4 C s 109 -5.271911 4 C s
43 3.815037 2 C s 39 -3.274048 2 C s
156 3.256005 8 H s 166 -3.017263 9 H s
28 2.765046 1 C dyz 13 -2.686361 1 C pz
35 2.657756 2 C s 101 -2.586323 4 C s
Vector 108 Occ=0.000000D+00 E= 1.510469D+00
MO Center= -3.8D-01, -7.5D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.665135 1 C s 43 -7.310875 2 C s
109 4.010649 4 C s 6 -3.949744 1 C s
29 -3.872971 1 C dzz 14 -2.866873 1 C s
166 2.816229 9 H s 24 -2.583392 1 C dxx
27 -2.586786 1 C dyy 80 2.481584 3 Cl s
Vector 109 Occ=0.000000D+00 E= 1.527770D+00
MO Center= -4.3D-01, -1.0D+00, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.184698 1 C s 43 8.695964 2 C s
39 -7.145287 2 C s 6 -4.556280 1 C s
14 -3.625437 1 C s 29 -3.524378 1 C dzz
35 3.477424 2 C s 105 3.354834 4 C s
58 3.007617 2 C dzz 156 2.929797 8 H s
Vector 110 Occ=0.000000D+00 E= 1.577395D+00
MO Center= -3.2D-01, -6.5D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.818750 4 C s 109 -5.257856 4 C s
43 3.243770 2 C s 39 -2.790583 2 C s
14 2.748480 1 C s 26 -2.664647 1 C dxz
57 2.552130 2 C dyz 124 -2.522165 4 C dzz
166 2.371105 9 H s 122 -2.286738 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.596335D+00
MO Center= -6.4D-01, -5.4D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.566765 2 C s 10 -10.115190 1 C s
43 -10.127678 2 C s 109 6.384850 4 C s
35 -4.778234 2 C s 58 -4.256369 2 C dzz
56 -4.116187 2 C dyy 53 -3.845451 2 C dxx
105 -2.956680 4 C s 157 2.612730 8 H s
Vector 112 Occ=0.000000D+00 E= 1.619926D+00
MO Center= -6.5D-01, -3.4D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.426134 2 C s 105 -5.958189 4 C s
10 4.758007 1 C s 14 -4.261505 1 C s
176 -3.863268 10 H s 55 -3.557281 2 C dxz
26 -3.069822 1 C dxz 177 -2.830332 10 H s
80 -2.248763 3 Cl s 57 -2.219902 2 C dyz
Vector 113 Occ=0.000000D+00 E= 1.631954D+00
MO Center= -1.2D+00, -2.8D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.624177 2 C s 14 9.489378 1 C s
43 -6.236223 2 C s 105 -5.916409 4 C s
35 -5.253016 2 C s 58 -4.384102 2 C dzz
6 3.635197 1 C s 176 3.444017 10 H s
56 -3.321695 2 C dyy 11 -3.225729 1 C px
Vector 114 Occ=0.000000D+00 E= 1.729052D+00
MO Center= -2.8D-01, -7.6D-01, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.750296 3 Cl s 136 -5.268508 6 H s
109 4.640528 4 C s 119 4.463270 4 C dxx
10 4.214435 1 C s 43 -3.369004 2 C s
6 -3.300214 1 C s 27 -3.259580 1 C dyy
101 3.176955 4 C s 176 3.074805 10 H s
Vector 115 Occ=0.000000D+00 E= 1.760841D+00
MO Center= -1.7D-01, -5.1D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.921067 2 C s 14 4.571970 1 C s
80 -4.518673 3 Cl s 126 -4.374197 5 H s
6 3.600484 1 C s 54 3.499121 2 C dxy
64 3.205830 3 Cl s 101 3.200924 4 C s
123 -3.150848 4 C dyz 53 -2.889655 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.829043D+00
MO Center= 2.8D-01, 4.2D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.668234 3 Cl s 39 -5.958883 2 C s
80 -5.514151 3 Cl s 90 -4.442606 3 Cl dxx
93 -4.444497 3 Cl dyy 95 -4.462398 3 Cl dzz
35 3.140260 2 C s 53 2.808736 2 C dxx
58 2.528718 2 C dzz 136 2.464535 6 H s
Vector 117 Occ=0.000000D+00 E= 2.353019D+00
MO Center= 3.6D-01, 8.2D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.119462 4 C s 74 -1.575177 3 Cl px
14 -1.514592 1 C s 43 -1.445027 2 C s
71 1.415779 3 Cl px 75 1.287791 3 Cl py
72 -1.154071 3 Cl py 77 0.931529 3 Cl px
78 -0.820272 3 Cl py 146 -0.702682 7 H s
Vector 118 Occ=0.000000D+00 E= 2.370517D+00
MO Center= 4.5D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.583678 2 C s 39 -2.737025 2 C s
76 1.568945 3 Cl pz 73 -1.411384 3 Cl pz
80 -1.292997 3 Cl s 74 -1.252725 3 Cl px
109 -1.198533 4 C s 14 -1.175593 1 C s
71 1.109408 3 Cl px 10 1.098580 1 C s
Vector 119 Occ=0.000000D+00 E= 2.454418D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.617256 2 C s 39 3.051084 2 C s
14 -2.186052 1 C s 105 -1.901711 4 C s
10 -1.869886 1 C s 109 -1.502548 4 C s
85 1.154683 3 Cl dxy 6 0.850837 1 C s
46 0.787072 2 C pz 80 -0.766491 3 Cl s
Vector 120 Occ=0.000000D+00 E= 2.474970D+00
MO Center= 4.2D-01, 8.6D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.149500 2 C s 105 -2.006582 4 C s
109 -1.817624 4 C s 10 1.645290 1 C s
14 1.273720 1 C s 80 -1.002484 3 Cl s
107 -0.944670 4 C py 46 0.848016 2 C pz
40 0.815456 2 C px 86 -0.814146 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.485092D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.021237 3 Cl s 75 1.492858 3 Cl py
109 -1.369224 4 C s 42 1.277568 2 C pz
76 1.251903 3 Cl pz 39 1.148562 2 C s
45 -1.110867 2 C py 72 -1.113889 3 Cl py
73 -0.919421 3 Cl pz 43 -0.823550 2 C s
Vector 122 Occ=0.000000D+00 E= 2.534556D+00
MO Center= 1.2D-01, 5.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.650059 2 C s 40 -1.494600 2 C px
10 -1.393945 1 C s 86 1.142814 3 Cl dxz
101 1.103713 4 C s 126 -1.067645 5 H s
136 -1.070328 6 H s 156 1.070696 8 H s
43 0.941265 2 C s 92 -0.923428 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.581808D+00
MO Center= 3.5D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.080127 2 C s 14 2.966424 1 C s
43 -2.952792 2 C s 109 1.696864 4 C s
46 1.207645 2 C pz 41 -1.188766 2 C py
105 -1.033196 4 C s 80 -0.995198 3 Cl s
177 0.918723 10 H s 178 0.875844 10 H s
Vector 124 Occ=0.000000D+00 E= 2.643880D+00
MO Center= -9.9D-01, -2.2D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.896794 2 C s 176 2.680800 10 H s
146 -2.643351 7 H s 39 -2.517345 2 C s
109 -2.449438 4 C s 156 2.222663 8 H s
13 -1.835743 1 C pz 42 1.718639 2 C pz
136 -1.431895 6 H s 14 -1.200149 1 C s
Vector 125 Occ=0.000000D+00 E= 2.732222D+00
MO Center= 1.1D-01, 2.2D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.820345 3 Cl s 43 3.577581 2 C s
39 2.850904 2 C s 14 -2.179572 1 C s
136 2.111059 6 H s 166 -1.718752 9 H s
42 1.323733 2 C pz 94 -1.307363 3 Cl dyz
90 1.184680 3 Cl dxx 88 1.056606 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.748050D+00
MO Center= -1.4D-01, -3.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.039141 3 Cl s 109 4.066449 4 C s
43 -2.775719 2 C s 166 -2.702730 9 H s
136 2.413778 6 H s 39 -2.080131 2 C s
41 -1.674253 2 C py 63 -1.538363 3 Cl s
45 1.427475 2 C py 90 -1.383547 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.771997D+00
MO Center= 2.2D-01, -1.4D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.744142 5 H s 109 2.179617 4 C s
128 -1.440947 5 H s 14 1.429681 1 C s
43 -1.419919 2 C s 101 -1.350082 4 C s
108 -1.337752 4 C pz 125 -1.227186 5 H s
110 -1.050706 4 C px 44 1.012267 2 C px
Vector 128 Occ=0.000000D+00 E= 2.842506D+00
MO Center= -2.3D-01, -7.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.267682 7 H s 10 2.253726 1 C s
14 -2.066433 1 C s 136 2.058588 6 H s
43 1.362783 2 C s 101 -1.335367 4 C s
39 -1.266173 2 C s 12 1.225588 1 C py
156 -0.985960 8 H s 119 -0.916358 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.868320D+00
MO Center= 2.7D-01, -9.8D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.622138 2 C s 176 2.406730 10 H s
136 2.239883 6 H s 126 -2.074382 5 H s
106 -1.805666 4 C px 146 -1.743824 7 H s
110 1.486210 4 C px 12 1.462330 1 C py
166 1.427575 9 H s 109 -1.292915 4 C s
Vector 130 Occ=0.000000D+00 E= 2.930090D+00
MO Center= -1.5D-01, -3.4D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.521893 10 H s 42 2.117741 2 C pz
156 -1.760566 8 H s 136 -1.731053 6 H s
41 -1.563150 2 C py 35 -1.496689 2 C s
178 -1.451310 10 H s 106 1.442663 4 C px
46 -1.385303 2 C pz 146 1.359379 7 H s
Vector 131 Occ=0.000000D+00 E= 2.972616D+00
MO Center= -6.2D-01, -7.8D-01, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.589348 1 C s 43 -5.312628 2 C s
166 3.024709 9 H s 156 2.670248 8 H s
136 2.224957 6 H s 10 -2.107288 1 C s
101 -2.024248 4 C s 6 -1.825384 1 C s
109 1.691834 4 C s 126 1.644397 5 H s
Vector 132 Occ=0.000000D+00 E= 3.036932D+00
MO Center= -4.3D-01, -7.5D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.609371 8 H s 10 2.445520 1 C s
126 2.106657 5 H s 105 -1.509908 4 C s
166 -1.285117 9 H s 106 1.167037 4 C px
123 0.975792 4 C dyz 36 0.874046 2 C px
43 0.874055 2 C s 164 0.861781 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.138698D+00
MO Center= -4.4D-01, -6.1D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.495140 7 H s 136 1.889295 6 H s
105 -1.678290 4 C s 43 -1.476754 2 C s
109 1.471132 4 C s 12 -1.283874 1 C py
10 -1.043862 1 C s 176 -0.822396 10 H s
120 0.802731 4 C dxy 126 0.791764 5 H s
Vector 134 Occ=0.000000D+00 E= 3.201256D+00
MO Center= -8.7D-01, -6.1D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.097329 9 H s 43 1.945518 2 C s
176 1.400704 10 H s 28 1.230669 1 C dyz
42 1.212232 2 C pz 13 -1.152739 1 C pz
156 1.075459 8 H s 40 -0.930647 2 C px
80 -0.896443 3 Cl s 26 0.858161 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.238700D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.637009 2 C s 109 -1.913657 4 C s
156 1.740741 8 H s 39 -1.709894 2 C s
14 -1.547030 1 C s 146 -1.292411 7 H s
26 1.120503 1 C dxz 40 0.847037 2 C px
176 -0.844766 10 H s 20 -0.818376 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.273074D+00
MO Center= 2.1D-01, -1.4D+00, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.157128 5 H s 105 -1.911905 4 C s
43 1.355081 2 C s 121 1.266546 4 C dxz
123 1.122374 4 C dyz 166 1.057152 9 H s
156 1.038074 8 H s 10 -1.006917 1 C s
115 -0.962064 4 C dxz 146 0.938044 7 H s
Vector 137 Occ=0.000000D+00 E= 3.290673D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.620510 1 C s 39 -1.760666 2 C s
40 1.559472 2 C px 120 -1.497492 4 C dxy
109 1.482030 4 C s 166 -1.301393 9 H s
114 1.007913 4 C dxy 106 -0.898646 4 C px
53 0.843815 2 C dxx 177 -0.841447 10 H s
Vector 138 Occ=0.000000D+00 E= 3.345874D+00
MO Center= 2.5D-01, -9.4D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.289695 2 C s 109 -1.883433 4 C s
42 -1.648594 2 C pz 39 -1.620413 2 C s
35 1.602191 2 C s 80 -1.505293 3 Cl s
64 1.454270 3 Cl s 41 -1.417647 2 C py
156 1.408757 8 H s 123 1.240016 4 C dyz
Vector 139 Occ=0.000000D+00 E= 3.399219D+00
MO Center= -1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.049939 4 C s 10 -3.058009 1 C s
41 1.474854 2 C py 6 1.321337 1 C s
137 1.277065 6 H s 120 -1.236926 4 C dxy
29 1.190335 1 C dzz 106 -1.164546 4 C px
39 -1.120329 2 C s 107 1.093422 4 C py
Vector 140 Occ=0.000000D+00 E= 3.418816D+00
MO Center= -7.1D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.415629 1 C s 39 -3.108147 2 C s
43 -3.118769 2 C s 11 2.520638 1 C px
126 -2.215254 5 H s 40 2.142552 2 C px
109 2.056084 4 C s 6 -1.715124 1 C s
101 1.665501 4 C s 146 1.555142 7 H s
Vector 141 Occ=0.000000D+00 E= 3.452302D+00
MO Center= 1.6D-02, -6.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.654969 2 C s 6 1.598540 1 C s
35 -1.557789 2 C s 156 -1.552734 8 H s
146 -1.439546 7 H s 109 1.342367 4 C s
53 -1.306581 2 C dxx 57 1.263639 2 C dyz
27 1.231391 1 C dyy 39 1.155186 2 C s
Vector 142 Occ=0.000000D+00 E= 3.508282D+00
MO Center= -6.8D-01, -5.8D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.819459 2 C s 109 -2.115220 4 C s
136 -1.975947 6 H s 42 -1.869630 2 C pz
101 1.827382 4 C s 41 1.769001 2 C py
176 -1.495530 10 H s 119 1.308529 4 C dxx
126 -1.224479 5 H s 11 -1.143907 1 C px
Vector 143 Occ=0.000000D+00 E= 3.523414D+00
MO Center= -3.4D-01, -5.5D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.296268 2 C s 10 -2.622350 1 C s
40 -2.470429 2 C px 11 -1.820171 1 C px
105 -1.813835 4 C s 101 1.731440 4 C s
43 -1.447100 2 C s 14 1.384835 1 C s
126 -1.368201 5 H s 26 -1.245732 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.535538D+00
MO Center= -1.1D+00, -3.5D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.859959 2 C py 43 1.758574 2 C s
10 1.742447 1 C s 39 -1.587868 2 C s
25 -1.524465 1 C dxy 12 -1.430085 1 C py
28 1.295220 1 C dyz 11 1.205333 1 C px
42 1.178843 2 C pz 13 -1.113110 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.556056D+00
MO Center= -6.2D-01, -5.4D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.669540 4 C s 109 -1.960391 4 C s
156 -1.887070 8 H s 57 -1.820274 2 C dyz
176 -1.825793 10 H s 40 -1.777005 2 C px
10 -1.744212 1 C s 107 1.493734 4 C py
9 1.474697 1 C pz 39 -1.439245 2 C s
Vector 146 Occ=0.000000D+00 E= 3.586232D+00
MO Center= -4.0D-01, -5.9D-01, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.969093 2 C s 109 2.777717 4 C s
105 -2.377632 4 C s 43 -2.330833 2 C s
42 1.867403 2 C pz 41 -1.698548 2 C py
176 1.561468 10 H s 106 1.526637 4 C px
58 -1.270190 2 C dzz 45 1.256900 2 C py
Vector 147 Occ=0.000000D+00 E= 3.630736D+00
MO Center= -4.8D-02, -5.9D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.137262 4 C s 39 3.056027 2 C s
54 -2.481023 2 C dxy 43 2.255092 2 C s
55 2.202028 2 C dxz 107 -2.173037 4 C py
25 -1.424447 1 C dxy 103 -1.334855 4 C py
80 -1.281533 3 Cl s 14 -1.251207 1 C s
Vector 148 Occ=0.000000D+00 E= 3.659893D+00
MO Center= -4.1D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.595660 2 C s 176 -3.456855 10 H s
6 3.128694 1 C s 156 -2.838626 8 H s
14 -2.456767 1 C s 166 -2.372038 9 H s
35 2.140464 2 C s 29 2.093501 1 C dzz
40 1.952973 2 C px 56 1.832373 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.689303D+00
MO Center= -1.1D+00, -3.8D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.019498 8 H s 9 2.912731 1 C pz
166 2.677137 9 H s 13 2.306293 1 C pz
28 -2.296160 1 C dyz 43 2.151793 2 C s
57 2.050922 2 C dyz 176 2.007151 10 H s
146 1.756410 7 H s 27 -1.650785 1 C dyy
Vector 150 Occ=0.000000D+00 E= 3.708567D+00
MO Center= -6.2D-01, -4.7D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.986110 2 C s 126 -2.863877 5 H s
146 2.673737 7 H s 8 -2.345771 1 C py
109 -2.251205 4 C s 166 -2.193572 9 H s
101 1.908968 4 C s 25 1.658165 1 C dxy
136 -1.658087 6 H s 12 -1.493575 1 C py
Vector 151 Occ=0.000000D+00 E= 3.726250D+00
MO Center= -4.8D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.970255 2 C s 14 -3.088395 1 C s
109 -2.827790 4 C s 136 -2.552391 6 H s
101 2.446253 4 C s 176 -2.240014 10 H s
119 2.197696 4 C dxx 146 -2.032326 7 H s
58 1.966627 2 C dzz 12 1.730104 1 C py
Vector 152 Occ=0.000000D+00 E= 3.800256D+00
MO Center= -1.2D+00, -6.1D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712274 7 H s 120 -1.560004 4 C dxy
54 -1.522579 2 C dxy 136 -1.503707 6 H s
102 1.402740 4 C px 126 1.180334 5 H s
123 1.129309 4 C dyz 119 1.063653 4 C dxx
8 -1.026260 1 C py 27 -0.820083 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.839929D+00
MO Center= -6.6D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.333829 6 H s 102 2.213356 4 C px
120 -1.931459 4 C dxy 146 1.689244 7 H s
39 -1.660170 2 C s 123 1.613000 4 C dyz
126 1.542124 5 H s 119 1.390396 4 C dxx
109 -1.247040 4 C s 104 -1.090754 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.934643D+00
MO Center= -3.8D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.956608 2 C s 109 -0.829775 4 C s
25 -0.786332 1 C dxy 176 -0.782760 10 H s
129 0.577876 5 H px 136 0.550387 6 H s
102 -0.539179 4 C px 8 0.534137 1 C py
132 -0.512976 5 H px 106 0.504987 4 C px
Vector 155 Occ=0.000000D+00 E= 3.964285D+00
MO Center= 4.1D-01, -1.5D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.769504 1 C s 43 -2.645898 2 C s
15 0.872324 1 C px 105 0.852864 4 C s
44 0.813756 2 C px 11 -0.655410 1 C px
136 -0.657219 6 H s 140 0.623612 6 H py
57 0.583272 2 C dyz 143 -0.582764 6 H py
Vector 156 Occ=0.000000D+00 E= 3.974941D+00
MO Center= 8.1D-01, -1.8D+00, -2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.120000 2 C s 39 1.681735 2 C s
10 -0.993197 1 C s 80 -0.974663 3 Cl s
141 0.888405 6 H pz 109 -0.846887 4 C s
64 -0.823158 3 Cl s 144 -0.789438 6 H pz
108 0.733742 4 C pz 14 -0.658658 1 C s
Vector 157 Occ=0.000000D+00 E= 3.983293D+00
MO Center= -6.1D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.763587 1 C s 109 -1.573886 4 C s
43 1.528409 2 C s 46 1.351815 2 C pz
11 -1.317558 1 C px 136 -1.298987 6 H s
80 -1.228890 3 Cl s 39 -1.216868 2 C s
110 1.115526 4 C px 176 1.085901 10 H s
Vector 158 Occ=0.000000D+00 E= 4.038414D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.224090 2 C s 136 1.229128 6 H s
42 1.191029 2 C pz 176 1.061215 10 H s
119 -0.896906 4 C dxx 105 -0.885799 4 C s
64 -0.876335 3 Cl s 35 -0.852095 2 C s
177 0.849118 10 H s 40 -0.756568 2 C px
Vector 159 Occ=0.000000D+00 E= 4.058388D+00
MO Center= -1.1D+00, -5.2D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.342289 1 C s 43 -1.920188 2 C s
11 -1.258686 1 C px 44 0.989856 2 C px
39 -0.925461 2 C s 105 0.895005 4 C s
126 -0.897952 5 H s 147 -0.890339 7 H s
6 0.874267 1 C s 146 -0.833767 7 H s
Vector 160 Occ=0.000000D+00 E= 4.096855D+00
MO Center= -2.7D-01, -1.9D-01, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.999093 2 C s 43 -1.661226 2 C s
105 -1.553892 4 C s 41 -1.470822 2 C py
14 1.108328 1 C s 40 -1.053929 2 C px
64 0.897900 3 Cl s 166 -0.710353 9 H s
136 0.705587 6 H s 35 -0.675269 2 C s
Vector 161 Occ=0.000000D+00 E= 4.104223D+00
MO Center= -3.6D-01, -8.9D-01, -5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.113763 2 C s 105 -1.530315 4 C s
107 -1.195675 4 C py 101 1.028394 4 C s
13 0.887274 1 C pz 119 0.751458 4 C dxx
14 0.707286 1 C s 35 -0.678180 2 C s
157 -0.674201 8 H s 151 0.613113 7 H pz
Vector 162 Occ=0.000000D+00 E= 4.136121D+00
MO Center= -2.9D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.063245 4 C s 41 1.330544 2 C py
42 -1.117604 2 C pz 39 -0.941483 2 C s
107 0.923743 4 C py 182 0.921944 10 H px
10 -0.912329 1 C s 179 -0.894823 10 H px
43 -0.838043 2 C s 40 -0.833569 2 C px
Vector 163 Occ=0.000000D+00 E= 4.148825D+00
MO Center= -1.4D+00, -2.5D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.950199 1 C py 41 -0.953944 2 C py
13 0.903651 1 C pz 10 0.891222 1 C s
28 0.802031 1 C dyz 160 0.773260 8 H py
163 -0.774890 8 H py 40 0.767691 2 C px
151 0.658732 7 H pz 154 -0.654290 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.178480D+00
MO Center= -7.8D-01, -1.1D+00, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.183601 2 C s 105 -1.832156 4 C s
10 -1.375290 1 C s 107 -1.367421 4 C py
12 1.076623 1 C py 106 1.009518 4 C px
136 -0.890894 6 H s 41 -0.863237 2 C py
119 0.843112 4 C dxx 35 -0.698523 2 C s
Vector 165 Occ=0.000000D+00 E= 4.257715D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.812765 2 C s 105 -3.006431 4 C s
136 1.909556 6 H s 126 1.864008 5 H s
121 1.736544 4 C dxz 43 1.555267 2 C s
103 1.474481 4 C py 10 -1.278301 1 C s
11 -1.196681 1 C px 37 1.104846 2 C py
Vector 166 Occ=0.000000D+00 E= 4.289275D+00
MO Center= -1.5D+00, -4.3D-01, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.549389 2 C s 10 1.985208 1 C s
64 -1.780226 3 Cl s 109 -1.787881 4 C s
14 1.722375 1 C s 136 1.337080 6 H s
40 -1.257995 2 C px 39 1.147612 2 C s
119 -1.124098 4 C dxx 7 -1.099458 1 C px
Vector 167 Occ=0.000000D+00 E= 4.533465D+00
MO Center= -3.2D-01, -8.4D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.425001 2 C s 80 -3.027736 3 Cl s
14 2.149630 1 C s 109 -1.612892 4 C s
177 -1.299493 10 H s 64 1.208475 3 Cl s
6 0.976824 1 C s 46 0.973664 2 C pz
157 -0.899623 8 H s 137 -0.842296 6 H s
Vector 168 Occ=0.000000D+00 E= 4.604716D+00
MO Center= 4.6D-01, 9.0D-01, 6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.298100 3 Cl s 63 6.880032 3 Cl s
90 -4.371923 3 Cl dxx 93 -4.330145 3 Cl dyy
95 -4.306858 3 Cl dzz 62 -3.725049 3 Cl s
109 3.453262 4 C s 84 -3.237738 3 Cl dxx
87 -3.239605 3 Cl dyy 89 -3.249117 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.804068D+00
MO Center= -2.2D-01, -9.1D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.553507 2 C px 43 -1.379389 2 C s
7 1.334187 1 C px 103 -1.209198 4 C py
40 1.142897 2 C px 64 -1.069791 3 Cl s
80 0.954783 3 Cl s 37 -0.948154 2 C py
6 0.897755 1 C s 24 0.897272 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.918570D+00
MO Center= 4.8D-01, -1.7D+00, -3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.261580 2 C s 110 1.016866 4 C px
127 1.020126 5 H s 137 -0.979482 6 H s
102 -0.970083 4 C px 114 0.897919 4 C dxy
14 -0.876409 1 C s 104 0.825832 4 C pz
109 -0.799775 4 C s 139 -0.734716 6 H px
Vector 171 Occ=0.000000D+00 E= 4.961740D+00
MO Center= 1.9D-01, -5.0D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.633364 2 C s 14 -1.792516 1 C s
177 -1.198681 10 H s 37 -1.041211 2 C py
56 0.992167 2 C dyy 109 -0.937513 4 C s
38 0.931205 2 C pz 103 -0.907430 4 C py
178 -0.900559 10 H s 101 -0.860861 4 C s
Vector 172 Occ=0.000000D+00 E= 5.029550D+00
MO Center= -1.7D+00, -6.2D-01, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.388698 1 C pz 166 1.300980 9 H s
22 -1.201350 1 C dyz 64 -1.021523 3 Cl s
55 0.952211 2 C dxz 126 -0.937021 5 H s
80 0.843363 3 Cl s 176 0.836638 10 H s
20 -0.804740 1 C dxz 8 0.753301 1 C py
Vector 173 Occ=0.000000D+00 E= 5.046317D+00
MO Center= -1.6D+00, -3.4D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.830039 2 C s 109 -2.439426 4 C s
8 1.400786 1 C py 146 -1.257277 7 H s
54 1.074687 2 C dxy 39 -1.027321 2 C s
150 0.902346 7 H py 19 -0.840983 1 C dxy
14 -0.813146 1 C s 9 -0.772378 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.662373D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.353923 4 C s 105 5.084509 4 C s
39 4.573646 2 C s 43 -3.373276 2 C s
113 -2.887947 4 C dxx 116 -2.890875 4 C dyy
118 -2.884067 4 C dzz 35 2.525707 2 C s
119 -2.107023 4 C dxx 124 -2.074713 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.785580D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.756193 2 C s 6 4.802954 1 C s
10 4.060966 1 C s 35 3.933006 2 C s
105 -3.534076 4 C s 43 -3.175937 2 C s
18 -2.225911 1 C dxx 47 -2.226496 2 C dxx
21 -2.190615 1 C dyy 23 -2.195887 1 C dzz
Vector 176 Occ=0.000000D+00 E= 8.821800D+00
MO Center= -8.0D-01, -4.5D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.597770 1 C s 39 -6.233983 2 C s
6 4.488613 1 C s 35 -3.299589 2 C s
105 3.125979 4 C s 21 -2.377166 1 C dyy
23 -2.376279 1 C dzz 18 -2.304907 1 C dxx
29 -2.111884 1 C dzz 27 -2.093923 1 C dyy
Vector 177 Occ=0.000000D+00 E= 1.441428D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024906 3 Cl s 63 4.806574 3 Cl s
61 -3.154024 3 Cl s 84 -2.580333 3 Cl dxx
87 -2.582785 3 Cl dyy 89 -2.582487 3 Cl dzz
90 -2.009425 3 Cl dxx 93 -1.995485 3 Cl dyy
95 -1.996405 3 Cl dzz 80 -1.478031 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613405D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.568772 3 Cl pz 67 2.546756 3 Cl pz
69 -2.314139 3 Cl py 66 -2.294217 3 Cl py
43 1.841598 2 C s 73 -1.830575 3 Cl pz
72 1.647116 3 Cl py 109 -1.184690 4 C s
76 1.002136 3 Cl pz 75 -0.900260 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.615554D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248198 3 Cl px 65 3.220838 3 Cl px
71 -2.315887 3 Cl px 74 1.268781 3 Cl px
69 -0.852157 3 Cl py 66 -0.845135 3 Cl py
70 -0.831384 3 Cl pz 67 -0.824527 3 Cl pz
72 0.609403 3 Cl py 73 0.594663 3 Cl pz
Vector 180 Occ=0.000000D+00 E= 2.722121D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.499106 3 Cl py 69 2.495405 3 Cl py
67 2.227637 3 Cl pz 70 2.224190 3 Cl pz
39 1.985158 2 C s 72 -1.939640 3 Cl py
73 -1.731393 3 Cl pz 43 -1.413510 2 C s
75 1.403396 3 Cl py 76 1.260120 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457227D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.162888 4 C s 101 5.681215 4 C s
39 5.080567 2 C s 97 -4.053957 4 C s
43 -3.412284 2 C s 116 -2.457065 4 C dyy
118 -2.450822 4 C dzz 113 -2.424127 4 C dxx
96 2.305341 4 C s 14 2.241704 1 C s
Vector 182 Occ=0.000000D+00 E= 3.495987D+01
MO Center= -1.3D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.235597 1 C s 6 5.423756 1 C s
39 4.356263 2 C s 2 -4.067832 1 C s
105 -3.085454 4 C s 18 -2.488614 1 C dxx
24 -2.482158 1 C dxx 21 -2.455136 1 C dyy
23 -2.465114 1 C dzz 27 -2.386013 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535265D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.246390 2 C s 10 -5.701944 1 C s
105 -4.514031 4 C s 35 3.966375 2 C s
31 -3.833718 2 C s 43 -3.655264 2 C s
58 -2.958123 2 C dzz 56 -2.840189 2 C dyy
53 -2.823157 2 C dxx 109 2.654751 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214154D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764395 3 Cl s
59 -1.555375 3 Cl s 64 1.153588 3 Cl s
63 1.091561 3 Cl s 62 0.778577 3 Cl s
84 -0.619343 3 Cl dxx 87 -0.619897 3 Cl dyy
89 -0.619794 3 Cl dzz 90 -0.455916 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026514D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411446 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061669D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566550 2 C s 31 0.453221 2 C s
39 0.072348 2 C s 43 -0.026673 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056316D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566419 4 C s 97 0.452747 4 C s
105 0.052636 4 C s 101 0.034198 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054754D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566355 1 C s 2 0.453585 1 C s
10 0.052662 1 C s 6 0.030917 1 C s
Vector 5 Occ=1.000000D+00 E=-9.794123D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615773 3 Cl s 61 0.498195 3 Cl s
60 -0.327477 3 Cl s 59 -0.121959 3 Cl s
64 0.025679 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.517349D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.899953 3 Cl pz 66 0.731573 3 Cl py
65 0.433274 3 Cl px 70 0.243946 3 Cl pz
69 0.198314 3 Cl py 68 0.117446 3 Cl px
73 0.033621 3 Cl pz 72 0.027704 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.512570D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.933860 3 Cl px 67 -0.734841 3 Cl pz
66 0.350914 3 Cl py 68 0.253038 3 Cl px
70 -0.199108 3 Cl pz 69 0.095085 3 Cl py
71 0.033679 3 Cl px 73 -0.026529 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.512275D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.935652 3 Cl py 65 -0.689394 3 Cl px
67 -0.429285 3 Cl pz 69 0.253521 3 Cl py
68 -0.186792 3 Cl px 70 -0.116312 3 Cl pz
72 0.034108 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.565119D-01
MO Center= 4.3D-02, 1.3D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.427991 3 Cl s 35 0.321143 2 C s
62 -0.250570 3 Cl s 6 0.160854 1 C s
64 0.143654 3 Cl s 61 -0.130706 3 Cl s
101 0.129176 4 C s 31 -0.111003 2 C s
80 0.095293 3 Cl s 105 0.074206 4 C s
Vector 10 Occ=1.000000D+00 E=-8.472837D-01
MO Center= -2.4D-01, 1.6D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.486875 3 Cl s 62 -0.284863 3 Cl s
6 -0.271265 1 C s 64 0.200879 3 Cl s
35 -0.173669 2 C s 61 -0.148623 3 Cl s
101 -0.124321 4 C s 2 0.095911 1 C s
80 0.087512 3 Cl s 10 -0.078417 1 C s
Vector 11 Occ=1.000000D+00 E=-7.745745D-01
MO Center= -3.7D-01, -8.1D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.321052 4 C s 6 0.299178 1 C s
105 -0.152221 4 C s 35 -0.122417 2 C s
10 0.119480 1 C s 97 0.117692 4 C s
63 0.110487 3 Cl s 2 -0.105805 1 C s
36 -0.098242 2 C px 96 0.077654 4 C s
Vector 12 Occ=1.000000D+00 E=-6.627188D-01
MO Center= 7.5D-03, -7.3D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.306251 2 C s 101 -0.233766 4 C s
63 -0.142316 3 Cl s 6 -0.131325 1 C s
105 -0.120078 4 C s 176 0.115424 10 H s
126 -0.110796 5 H s 175 0.109828 10 H s
31 -0.094288 2 C s 125 -0.093304 5 H s
Vector 13 Occ=1.000000D+00 E=-5.568568D-01
MO Center= -5.5D-02, -7.2D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221244 2 C s 136 0.166094 6 H s
102 0.163683 4 C px 38 -0.150592 2 C pz
98 0.119001 4 C px 135 0.116416 6 H s
9 -0.109048 1 C pz 42 -0.107814 2 C pz
176 0.099644 10 H s 34 -0.098516 2 C pz
Vector 14 Occ=1.000000D+00 E=-5.174395D-01
MO Center= -7.8D-01, -3.1D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192956 1 C py 166 -0.166850 9 H s
37 0.157925 2 C py 4 0.131901 1 C py
64 -0.124267 3 Cl s 74 -0.123879 3 Cl px
165 -0.123541 9 H s 76 -0.121590 3 Cl pz
12 0.120813 1 C py 9 0.106602 1 C pz
Vector 15 Occ=1.000000D+00 E=-5.015577D-01
MO Center= -3.8D-01, -9.1D-01, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.176255 5 H s 156 -0.149162 8 H s
36 -0.146230 2 C px 103 -0.145534 4 C py
9 -0.139885 1 C pz 7 0.124683 1 C px
125 0.124965 5 H s 75 0.118949 3 Cl py
38 -0.105547 2 C pz 155 -0.104770 8 H s
Vector 16 Occ=1.000000D+00 E=-4.486342D-01
MO Center= -2.1D-01, -6.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200051 2 C px 7 0.185096 1 C px
40 -0.158840 2 C px 102 0.156677 4 C px
136 0.153290 6 H s 32 -0.128814 2 C px
106 0.126001 4 C px 3 0.123479 1 C px
146 -0.119536 7 H s 75 0.116298 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.444826D-01
MO Center= -8.3D-01, -3.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.168998 8 H s 43 -0.155292 2 C s
8 0.153859 1 C py 9 -0.145317 1 C pz
37 -0.137472 2 C py 76 0.137334 3 Cl pz
146 0.135494 7 H s 155 -0.124920 8 H s
12 0.124209 1 C py 176 -0.118952 10 H s
Vector 18 Occ=1.000000D+00 E=-4.251343D-01
MO Center= -4.1D-01, 1.3D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.245318 3 Cl py 76 0.197238 3 Cl pz
66 -0.156768 3 Cl py 166 -0.156126 9 H s
38 -0.143675 2 C pz 64 0.133381 3 Cl s
42 -0.131414 2 C pz 37 -0.129948 2 C py
9 0.127943 1 C pz 67 -0.126167 3 Cl pz
Vector 19 Occ=1.000000D+00 E=-3.587842D-01
MO Center= 4.2D-01, 7.7D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.336283 3 Cl py 74 0.306455 3 Cl px
76 0.280574 3 Cl pz 78 -0.237389 3 Cl py
77 0.214135 3 Cl px 66 0.206083 3 Cl py
43 -0.203829 2 C s 79 0.192775 3 Cl pz
65 -0.188041 3 Cl px 67 -0.172560 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.556316D-01
MO Center= 3.7D-01, 8.0D-01, 5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.421295 3 Cl px 76 -0.295782 3 Cl pz
77 0.293615 3 Cl px 65 -0.258655 3 Cl px
79 -0.210097 3 Cl pz 71 0.196748 3 Cl px
67 0.181162 3 Cl pz 73 -0.137689 3 Cl pz
75 0.134475 3 Cl py 176 -0.130455 10 H s
Vector 21 Occ=0.000000D+00 E=-5.748935D-02
MO Center= 3.9D-01, -1.4D+00, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.791469 2 C s 109 -0.761017 4 C s
80 -0.698487 3 Cl s 105 -0.569583 4 C s
46 0.442575 2 C pz 110 0.337432 4 C px
108 0.328390 4 C pz 39 0.325817 2 C s
127 0.219651 5 H s 112 0.218013 4 C pz
Vector 22 Occ=0.000000D+00 E=-9.393903D-04
MO Center= -7.1D-01, -7.1D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.801834 1 C s 43 -2.158411 2 C s
109 1.831006 4 C s 178 -1.343231 10 H s
168 -1.256776 9 H s 148 -1.041637 7 H s
44 0.854295 2 C px 138 -0.808212 6 H s
158 -0.799509 8 H s 46 -0.773244 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.610711D-02
MO Center= -5.4D-01, -8.9D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.257846 2 C s 14 -4.280751 1 C s
178 -3.121934 10 H s 158 1.716959 8 H s
128 1.525383 5 H s 138 -1.027593 6 H s
45 0.732649 2 C py 46 -0.677404 2 C pz
168 0.676505 9 H s 109 -0.601896 4 C s
Vector 24 Occ=0.000000D+00 E= 1.873762D-02
MO Center= 7.1D-02, -1.3D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.290418 1 C s 138 2.505355 6 H s
148 -2.124315 7 H s 43 -1.914798 2 C s
128 1.439323 5 H s 109 -1.303231 4 C s
178 -1.030807 10 H s 110 -0.974338 4 C px
46 -0.873678 2 C pz 16 0.621815 1 C py
Vector 25 Occ=0.000000D+00 E= 3.303895D-02
MO Center= -1.7D+00, -8.5D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.995321 9 H s 148 -2.132106 7 H s
43 2.107310 2 C s 158 -2.104504 8 H s
80 -1.509984 3 Cl s 109 1.225868 4 C s
17 1.004354 1 C pz 16 0.966922 1 C py
45 0.704476 2 C py 178 -0.436533 10 H s
Vector 26 Occ=0.000000D+00 E= 4.236010D-02
MO Center= -9.7D-02, -8.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.146626 2 C s 138 4.481082 6 H s
14 -4.304010 1 C s 109 -4.129558 4 C s
178 -3.755617 10 H s 128 -3.426979 5 H s
148 2.531752 7 H s 110 -1.890887 4 C px
112 1.574210 4 C pz 111 -1.544362 4 C py
Vector 27 Occ=0.000000D+00 E= 5.079209D-02
MO Center= -1.1D+00, -9.0D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.517266 5 H s 158 -4.407730 8 H s
43 4.249421 2 C s 109 -4.152607 4 C s
148 4.003272 7 H s 138 -3.612284 6 H s
110 3.068151 4 C px 16 -2.065340 1 C py
46 1.566083 2 C pz 168 -1.207196 9 H s
Vector 28 Occ=0.000000D+00 E= 5.271378D-02
MO Center= 4.0D-01, 8.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335205 1 C s 109 4.354228 4 C s
43 -4.119536 2 C s 80 -3.665667 3 Cl s
45 2.185500 2 C py 46 1.950824 2 C pz
44 1.572431 2 C px 82 1.574547 3 Cl py
83 1.351535 3 Cl pz 168 -1.333485 9 H s
Vector 29 Occ=0.000000D+00 E= 7.344745D-02
MO Center= 3.0D-01, -4.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552033 2 C s 109 -12.054819 4 C s
14 -8.469869 1 C s 46 3.889207 2 C pz
178 3.790898 10 H s 168 -3.488097 9 H s
15 -3.217197 1 C px 45 -2.754149 2 C py
111 -2.684577 4 C py 44 -2.443695 2 C px
Vector 30 Occ=0.000000D+00 E= 8.320176D-02
MO Center= -3.0D-01, -4.4D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.259046 3 Cl s 45 -3.655310 2 C py
158 2.547001 8 H s 128 -1.824667 5 H s
46 -1.704403 2 C pz 109 -1.665942 4 C s
111 -1.547846 4 C py 16 1.463969 1 C py
43 -1.366913 2 C s 15 1.183548 1 C px
Vector 31 Occ=0.000000D+00 E= 8.935000D-02
MO Center= -2.5D-01, -5.7D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.785944 2 C s 14 -12.752226 1 C s
109 -11.027017 4 C s 44 -4.098474 2 C px
15 -3.958416 1 C px 45 -3.540605 2 C py
178 3.167347 10 H s 46 3.070890 2 C pz
110 3.074082 4 C px 80 -2.760224 3 Cl s
Vector 32 Occ=0.000000D+00 E= 1.081811D-01
MO Center= -4.0D-01, -4.7D-02, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.278842 2 C s 109 -9.865861 4 C s
45 -4.945032 2 C py 158 -3.562896 8 H s
168 3.084502 9 H s 17 2.908979 1 C pz
44 2.420660 2 C px 138 -2.278342 6 H s
128 2.189554 5 H s 16 1.695193 1 C py
Vector 33 Occ=0.000000D+00 E= 1.102445D-01
MO Center= 3.1D-01, -4.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.687442 2 C s 128 -4.182830 5 H s
14 -3.349808 1 C s 111 -3.142479 4 C py
112 1.928119 4 C pz 109 1.847056 4 C s
44 -1.500791 2 C px 148 -1.492950 7 H s
138 -1.484147 6 H s 168 1.400420 9 H s
Vector 34 Occ=0.000000D+00 E= 1.146744D-01
MO Center= -5.8D-01, -8.1D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.600844 4 C s 43 -7.756303 2 C s
14 -7.478377 1 C s 44 -7.115404 2 C px
46 -4.887540 2 C pz 15 -4.701068 1 C px
111 4.205299 4 C py 80 4.171849 3 Cl s
45 3.649689 2 C py 168 -3.009422 9 H s
Vector 35 Occ=0.000000D+00 E= 1.279655D-01
MO Center= 1.7D-01, 7.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.851011 4 C s 14 -9.456209 1 C s
45 6.452777 2 C py 16 -3.242315 1 C py
158 -3.212339 8 H s 46 -3.104019 2 C pz
44 -3.057049 2 C px 15 -2.967674 1 C px
111 2.658612 4 C py 17 2.193310 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.306609D-01
MO Center= 2.7D-01, -3.5D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.796267 1 C s 44 12.046088 2 C px
43 -10.303235 2 C s 111 -5.813636 4 C py
109 -5.761579 4 C s 128 -5.784968 5 H s
15 5.573671 1 C px 112 3.108851 4 C pz
110 -2.663381 4 C px 148 -1.507303 7 H s
Vector 37 Occ=0.000000D+00 E= 1.361690D-01
MO Center= -3.2D-01, 1.7D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.114115 2 C s 80 -9.402354 3 Cl s
14 -6.446768 1 C s 46 5.169262 2 C pz
109 -4.992969 4 C s 15 -4.410132 1 C px
148 -3.202772 7 H s 17 -3.133730 1 C pz
178 -2.714101 10 H s 45 2.693471 2 C py
Vector 38 Occ=0.000000D+00 E= 1.386887D-01
MO Center= -6.4D-01, -9.7D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.752815 1 C s 43 -9.412794 2 C s
44 5.229905 2 C px 109 -4.299748 4 C s
46 -3.574339 2 C pz 80 3.378719 3 Cl s
45 -3.328270 2 C py 168 -2.918449 9 H s
112 2.574907 4 C pz 15 2.515485 1 C px
Vector 39 Occ=0.000000D+00 E= 1.481024D-01
MO Center= 3.2D-03, -7.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.136459 2 C s 110 5.603948 4 C px
109 -5.394776 4 C s 138 -5.323336 6 H s
178 -4.860487 10 H s 148 3.707459 7 H s
15 3.431201 1 C px 158 2.888370 8 H s
44 2.493196 2 C px 16 -2.433135 1 C py
Vector 40 Occ=0.000000D+00 E= 1.513574D-01
MO Center= 3.4D-01, -1.0D+00, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.323014 2 C pz 178 5.588385 10 H s
138 -5.200953 6 H s 17 -4.117147 1 C pz
109 3.951023 4 C s 158 3.540194 8 H s
80 -3.351335 3 Cl s 110 3.081055 4 C px
43 -2.769429 2 C s 105 -2.705030 4 C s
Vector 41 Occ=0.000000D+00 E= 1.599777D-01
MO Center= -4.8D-01, 7.5D-03, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.984990 4 C s 43 -16.289654 2 C s
14 -7.233001 1 C s 148 -6.079908 7 H s
111 5.482735 4 C py 16 4.690968 1 C py
44 -4.196203 2 C px 45 3.322840 2 C py
110 -3.101192 4 C px 80 3.082624 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.665214D-01
MO Center= -1.2D-01, -9.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.773777 2 C s 14 -18.619044 1 C s
138 9.352534 6 H s 128 -8.406182 5 H s
109 -8.318714 4 C s 110 -7.918877 4 C px
112 5.973972 4 C pz 178 -5.835233 10 H s
158 3.933298 8 H s 46 -3.696023 2 C pz
Vector 43 Occ=0.000000D+00 E= 1.827535D-01
MO Center= -8.3D-01, -6.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.298192 2 C s 109 -26.787766 4 C s
14 -24.144035 1 C s 44 -8.484629 2 C px
46 7.943454 2 C pz 110 7.766597 4 C px
80 -6.771562 3 Cl s 45 -5.403785 2 C py
148 4.971256 7 H s 158 -4.742216 8 H s
Vector 44 Occ=0.000000D+00 E= 1.870611D-01
MO Center= -9.6D-01, -8.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.275961 4 C s 80 -7.605104 3 Cl s
168 7.365527 9 H s 14 -6.898557 1 C s
43 4.553882 2 C s 45 4.090979 2 C py
16 3.945750 1 C py 17 3.627879 1 C pz
148 -3.632176 7 H s 105 -3.505750 4 C s
Vector 45 Occ=0.000000D+00 E= 2.173571D-01
MO Center= -9.5D-01, -2.7D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.730926 4 C s 43 -7.001802 2 C s
45 5.260940 2 C py 178 -4.444777 10 H s
46 -3.987667 2 C pz 14 3.713498 1 C s
111 2.702845 4 C py 147 -2.620407 7 H s
158 -2.397903 8 H s 177 -2.158927 10 H s
Vector 46 Occ=0.000000D+00 E= 2.325151D-01
MO Center= -6.9D-01, -9.9D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.907585 1 C s 43 -13.700055 2 C s
44 7.763449 2 C px 15 4.180476 1 C px
127 -3.549698 5 H s 110 -2.743530 4 C px
105 2.533701 4 C s 112 1.974635 4 C pz
167 -1.699839 9 H s 128 -1.676966 5 H s
Vector 47 Occ=0.000000D+00 E= 2.394537D-01
MO Center= -6.7D-01, -6.4D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.925327 4 C s 43 -14.958455 2 C s
80 -12.114890 3 Cl s 45 9.305170 2 C py
14 4.991782 1 C s 111 4.665637 4 C py
110 -4.515963 4 C px 64 3.054702 3 Cl s
147 -2.981201 7 H s 167 2.924142 9 H s
Vector 48 Occ=0.000000D+00 E= 2.505335D-01
MO Center= 1.6D-01, -3.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.240746 2 C s 80 -20.258262 3 Cl s
14 -10.074362 1 C s 46 8.168152 2 C pz
82 4.412957 3 Cl py 109 -3.964626 4 C s
137 -3.651191 6 H s 83 3.624279 3 Cl pz
110 3.636537 4 C px 10 -3.163465 1 C s
Vector 49 Occ=0.000000D+00 E= 2.892038D-01
MO Center= 2.8D-01, -6.6D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.253971 2 C s 14 -12.652815 1 C s
109 -12.254170 4 C s 44 5.129567 2 C px
177 -5.154498 10 H s 178 -4.749661 10 H s
110 -4.683610 4 C px 111 -4.075395 4 C py
112 4.062111 4 C pz 138 3.811643 6 H s
Vector 50 Occ=0.000000D+00 E= 2.997073D-01
MO Center= -8.0D-01, -5.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.191442 1 C s 10 8.900934 1 C s
39 -7.632132 2 C s 43 -7.593749 2 C s
109 4.434905 4 C s 147 -4.097265 7 H s
148 -3.933639 7 H s 80 -3.275573 3 Cl s
157 -3.245139 8 H s 127 -3.215634 5 H s
Vector 51 Occ=0.000000D+00 E= 3.124691D-01
MO Center= 4.2D-02, -6.8D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.560975 1 C s 109 -8.256198 4 C s
110 6.142673 4 C px 39 -6.085505 2 C s
46 5.858603 2 C pz 105 5.032256 4 C s
15 4.485196 1 C px 138 -4.481283 6 H s
45 -4.194670 2 C py 43 -3.982350 2 C s
Vector 52 Occ=0.000000D+00 E= 3.350940D-01
MO Center= -6.9D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.390439 2 C s 109 -24.890362 4 C s
80 -18.596621 3 Cl s 46 8.165192 2 C pz
157 -5.631212 8 H s 177 -5.370945 10 H s
110 5.242247 4 C px 111 -5.074288 4 C py
14 4.788080 1 C s 167 -3.843598 9 H s
Vector 53 Occ=0.000000D+00 E= 4.154448D-01
MO Center= -6.4D-01, -3.4D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.093556 1 C s 105 -6.526533 4 C s
14 4.583697 1 C s 6 -2.522531 1 C s
167 -2.490850 9 H s 44 2.440477 2 C px
101 2.218380 4 C s 39 2.099319 2 C s
43 -2.075878 2 C s 157 -1.803730 8 H s
Vector 54 Occ=0.000000D+00 E= 4.241859D-01
MO Center= 2.3D-01, 2.1D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.877350 2 C s 105 -6.900076 4 C s
109 -6.306738 4 C s 14 -5.406478 1 C s
80 -4.203238 3 Cl s 10 -3.355646 1 C s
45 -2.624811 2 C py 101 2.562830 4 C s
46 2.476815 2 C pz 39 -2.412974 2 C s
Vector 55 Occ=0.000000D+00 E= 4.418356D-01
MO Center= -5.7D-01, 1.7D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.833732 2 C s 109 -5.894680 4 C s
46 5.353116 2 C pz 105 -4.255457 4 C s
110 3.944388 4 C px 178 3.642324 10 H s
80 -3.613093 3 Cl s 44 -3.587141 2 C px
10 -3.493735 1 C s 39 3.172717 2 C s
Vector 56 Occ=0.000000D+00 E= 4.508459D-01
MO Center= -2.6D-01, -7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.183808 1 C s 43 4.268308 2 C s
128 4.251324 5 H s 110 3.632110 4 C px
138 -3.239839 6 H s 80 -3.216540 3 Cl s
147 -2.841572 7 H s 112 -2.594603 4 C pz
39 -2.495464 2 C s 14 2.296576 1 C s
Vector 57 Occ=0.000000D+00 E= 4.622049D-01
MO Center= 2.8D-01, -7.1D-02, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.535149 4 C s 43 -7.938015 2 C s
105 -5.694423 4 C s 39 4.871076 2 C s
45 3.335665 2 C py 64 -2.970717 3 Cl s
80 -2.288724 3 Cl s 111 2.234666 4 C py
148 -2.109969 7 H s 101 2.095652 4 C s
Vector 58 Occ=0.000000D+00 E= 4.803217D-01
MO Center= -1.6D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.408726 4 C s 39 -5.434790 2 C s
10 5.132555 1 C s 43 -3.068419 2 C s
109 -3.029516 4 C s 64 2.570433 3 Cl s
46 2.248515 2 C pz 17 -2.095036 1 C pz
128 2.043409 5 H s 101 -1.921062 4 C s
Vector 59 Occ=0.000000D+00 E= 4.940763D-01
MO Center= 6.8D-02, 1.5D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.308173 4 C s 10 6.336219 1 C s
43 -5.379921 2 C s 14 -3.398536 1 C s
80 3.403856 3 Cl s 39 -2.500818 2 C s
44 -2.021396 2 C px 46 -1.823146 2 C pz
6 -1.790324 1 C s 45 1.658737 2 C py
Vector 60 Occ=0.000000D+00 E= 4.991799D-01
MO Center= 2.8D-01, 8.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.838663 2 C s 10 4.619763 1 C s
14 -4.055929 1 C s 44 -2.539117 2 C px
105 1.969349 4 C s 15 -1.798528 1 C px
77 1.776718 3 Cl px 138 1.683125 6 H s
35 1.385341 2 C s 6 -1.369834 1 C s
Vector 61 Occ=0.000000D+00 E= 5.093156D-01
MO Center= -2.2D-01, 1.1D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.760296 2 C s 14 -11.544874 1 C s
10 8.880236 1 C s 39 -8.542911 2 C s
46 6.732771 2 C pz 109 -5.326104 4 C s
80 -5.238973 3 Cl s 44 -4.643170 2 C px
178 3.618351 10 H s 105 -2.746413 4 C s
Vector 62 Occ=0.000000D+00 E= 5.253350D-01
MO Center= -6.8D-02, -4.2D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.872559 2 C s 14 -11.980403 1 C s
80 -5.535671 3 Cl s 105 -2.766560 4 C s
44 -2.697630 2 C px 64 2.367923 3 Cl s
168 2.264489 9 H s 15 -2.207515 1 C px
177 -2.211019 10 H s 178 -2.096519 10 H s
Vector 63 Occ=0.000000D+00 E= 5.351064D-01
MO Center= 2.5D-01, -5.4D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.322943 2 C s 39 -9.714350 2 C s
109 -4.597508 4 C s 35 2.609400 2 C s
111 -2.409653 4 C py 46 2.062337 2 C pz
45 -2.035162 2 C py 107 1.941012 4 C py
58 1.348509 2 C dzz 44 1.315062 2 C px
Vector 64 Occ=0.000000D+00 E= 5.461320D-01
MO Center= 1.4D-01, -8.1D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.751858 4 C s 109 -6.498681 4 C s
43 4.787256 2 C s 39 -3.749726 2 C s
64 -2.406412 3 Cl s 101 -2.345811 4 C s
45 -2.128356 2 C py 138 2.012392 6 H s
127 -1.424323 5 H s 112 1.407601 4 C pz
Vector 65 Occ=0.000000D+00 E= 5.544441D-01
MO Center= -3.4D-01, -3.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.382529 2 C s 10 -7.163458 1 C s
43 3.657310 2 C s 177 -3.262933 10 H s
14 3.235030 1 C s 35 -2.837614 2 C s
80 -2.625488 3 Cl s 6 2.068998 1 C s
158 -2.066352 8 H s 12 1.907600 1 C py
Vector 66 Occ=0.000000D+00 E= 5.707293D-01
MO Center= -3.5D-01, -7.5D-01, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.882765 2 C s 43 -8.262461 2 C s
105 -6.998372 4 C s 80 5.148248 3 Cl s
109 3.687724 4 C s 110 -3.292289 4 C px
46 -3.228244 2 C pz 10 -3.104357 1 C s
35 -2.489595 2 C s 148 -2.391094 7 H s
Vector 67 Occ=0.000000D+00 E= 5.759405D-01
MO Center= -1.0D+00, -7.3D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.364901 1 C s 14 7.371078 1 C s
167 -3.826775 9 H s 43 -3.542581 2 C s
80 -2.929535 3 Cl s 105 2.827745 4 C s
13 -2.570301 1 C pz 6 -2.517746 1 C s
39 2.488257 2 C s 44 2.347689 2 C px
Vector 68 Occ=0.000000D+00 E= 5.911006D-01
MO Center= -1.1D+00, -1.3D-01, -5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.944437 1 C s 147 -3.376184 7 H s
44 2.520604 2 C px 11 -2.367423 1 C px
12 2.273472 1 C py 128 -2.143075 5 H s
137 1.998216 6 H s 148 1.944249 7 H s
110 -1.926102 4 C px 6 -1.916179 1 C s
Vector 69 Occ=0.000000D+00 E= 6.042578D-01
MO Center= 1.1D-01, -7.8D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.473162 2 C s 14 -6.079795 1 C s
80 -4.265619 3 Cl s 105 -3.993565 4 C s
177 -2.452968 10 H s 39 1.955559 2 C s
41 1.863807 2 C py 148 -1.724858 7 H s
12 -1.484210 1 C py 109 -1.433842 4 C s
Vector 70 Occ=0.000000D+00 E= 6.153459D-01
MO Center= -1.2D+00, -5.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.636810 2 C s 80 -5.041178 3 Cl s
11 -3.737416 1 C px 43 3.349743 2 C s
105 -3.064977 4 C s 157 -3.080245 8 H s
14 2.903681 1 C s 35 -2.812553 2 C s
44 2.594479 2 C px 40 -2.478449 2 C px
Vector 71 Occ=0.000000D+00 E= 6.200572D-01
MO Center= -4.7D-02, -2.7D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.076784 1 C s 105 4.372023 4 C s
80 -3.533266 3 Cl s 44 2.965918 2 C px
109 2.900397 4 C s 43 -2.640389 2 C s
41 2.126240 2 C py 137 -1.833079 6 H s
64 1.685674 3 Cl s 127 -1.565967 5 H s
Vector 72 Occ=0.000000D+00 E= 6.224381D-01
MO Center= -2.8D-01, -2.9D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.402232 2 C s 109 -10.532237 4 C s
10 -4.522805 1 C s 39 4.233837 2 C s
64 -4.245200 3 Cl s 14 -3.732449 1 C s
110 2.792003 4 C px 45 -2.443956 2 C py
167 -2.240015 9 H s 46 2.145196 2 C pz
Vector 73 Occ=0.000000D+00 E= 6.409432D-01
MO Center= 2.1D-01, -6.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.101394 2 C s 14 -16.038530 1 C s
39 9.811395 2 C s 109 -8.641448 4 C s
10 -6.209817 1 C s 177 -5.346371 10 H s
64 -5.200014 3 Cl s 105 -3.267189 4 C s
15 -3.205803 1 C px 178 -2.542521 10 H s
Vector 74 Occ=0.000000D+00 E= 6.661069D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.774059 2 C s 109 -15.495746 4 C s
10 8.809287 1 C s 64 -7.508863 3 Cl s
157 -4.986488 8 H s 110 4.023718 4 C px
45 -3.461694 2 C py 167 -3.328228 9 H s
46 3.309202 2 C pz 63 2.727420 3 Cl s
Vector 75 Occ=0.000000D+00 E= 6.778791D-01
MO Center= 2.2D-01, -1.1D+00, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.444286 1 C s 43 -6.045328 2 C s
80 4.380033 3 Cl s 137 3.921289 6 H s
44 3.604385 2 C px 46 -3.390943 2 C pz
64 -3.213863 3 Cl s 110 -3.032473 4 C px
127 -3.032125 5 H s 106 -2.921721 4 C px
Vector 76 Occ=0.000000D+00 E= 6.955557D-01
MO Center= 1.6D-01, -7.2D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.345966 2 C s 105 -10.521519 4 C s
109 8.630330 4 C s 80 -7.968821 3 Cl s
10 5.360416 1 C s 107 -5.217241 4 C py
41 -4.392329 2 C py 45 4.235054 2 C py
40 3.414313 2 C px 43 2.932923 2 C s
Vector 77 Occ=0.000000D+00 E= 7.319777D-01
MO Center= -2.7D-01, -4.0D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.128434 2 C s 80 -11.159717 3 Cl s
109 -10.677423 4 C s 39 -8.623561 2 C s
64 4.841643 3 Cl s 46 4.663397 2 C pz
14 3.918187 1 C s 105 3.421418 4 C s
35 3.379183 2 C s 157 -3.235368 8 H s
Vector 78 Occ=0.000000D+00 E= 7.422354D-01
MO Center= -4.8D-01, -6.3D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.084412 2 C s 39 -15.215139 2 C s
14 -10.849955 1 C s 10 10.702037 1 C s
109 -7.882034 4 C s 40 4.343874 2 C px
35 4.019283 2 C s 11 3.176302 1 C px
105 2.997248 4 C s 44 -2.505563 2 C px
Vector 79 Occ=0.000000D+00 E= 7.950411D-01
MO Center= -1.4D-01, -8.5D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.727784 2 C s 39 -10.370403 2 C s
14 -8.839359 1 C s 10 4.933855 1 C s
105 3.760246 4 C s 35 2.880593 2 C s
80 -2.427247 3 Cl s 109 -2.269544 4 C s
110 -2.124126 4 C px 11 1.985156 1 C px
Vector 80 Occ=0.000000D+00 E= 8.056827D-01
MO Center= -3.6D-01, -6.4D-01, -5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.881686 1 C s 106 -2.446408 4 C px
39 2.324128 2 C s 109 2.297695 4 C s
12 2.167159 1 C py 136 1.941677 6 H s
43 -1.718082 2 C s 105 -1.704702 4 C s
40 1.677628 2 C px 147 -1.618948 7 H s
Vector 81 Occ=0.000000D+00 E= 8.562388D-01
MO Center= -4.7D-01, -4.0D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.081704 1 C s 39 -4.644738 2 C s
14 -4.572809 1 C s 105 -3.386220 4 C s
109 2.463380 4 C s 64 2.422110 3 Cl s
6 -1.864535 1 C s 43 1.810855 2 C s
11 1.655681 1 C px 110 -1.428231 4 C px
Vector 82 Occ=0.000000D+00 E= 8.738160D-01
MO Center= 1.4D-01, 2.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.208261 2 C s 64 7.539739 3 Cl s
39 -5.483008 2 C s 80 -5.091593 3 Cl s
63 -2.823186 3 Cl s 105 -2.136933 4 C s
90 -1.753615 3 Cl dxx 93 -1.508801 3 Cl dyy
82 1.460662 3 Cl py 83 1.433019 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.130750D-01
MO Center= -1.8D-01, -8.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233116 2 C s 106 1.734374 4 C px
80 -1.490789 3 Cl s 136 -1.474338 6 H s
40 -1.381686 2 C px 44 1.364347 2 C px
110 -1.275061 4 C px 108 -1.160811 4 C pz
128 -1.166406 5 H s 138 1.083421 6 H s
Vector 84 Occ=0.000000D+00 E= 9.566797D-01
MO Center= -4.7D-01, -9.9D-01, -8.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.146697 4 C px 10 -1.922414 1 C s
40 -1.899952 2 C px 39 1.739950 2 C s
109 -1.646325 4 C s 136 -1.136918 6 H s
14 1.130397 1 C s 42 1.044186 2 C pz
44 1.015311 2 C px 43 0.863939 2 C s
Vector 85 Occ=0.000000D+00 E= 9.695835D-01
MO Center= 3.1D-01, -1.2D+00, -4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.000166 2 C s 109 -6.217465 4 C s
10 -4.106320 1 C s 105 3.881260 4 C s
42 -3.228663 2 C pz 39 -3.172104 2 C s
64 2.786140 3 Cl s 80 -2.755583 3 Cl s
46 1.569740 2 C pz 41 1.493628 2 C py
Vector 86 Occ=0.000000D+00 E= 1.011997D+00
MO Center= -5.1D-01, -4.1D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.164385 2 C pz 39 4.004631 2 C s
40 -3.240028 2 C px 41 -2.863935 2 C py
105 -2.656402 4 C s 176 2.451281 10 H s
177 2.035397 10 H s 106 1.916854 4 C px
10 -1.844560 1 C s 11 -1.764189 1 C px
Vector 87 Occ=0.000000D+00 E= 1.044425D+00
MO Center= -4.1D-01, -7.1D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.923061 2 C s 43 -3.564403 2 C s
10 -3.314722 1 C s 64 3.240394 3 Cl s
105 -2.901234 4 C s 14 2.211786 1 C s
46 -2.193786 2 C pz 41 -2.097749 2 C py
110 -1.744543 4 C px 6 1.511499 1 C s
Vector 88 Occ=0.000000D+00 E= 1.058544D+00
MO Center= 4.5D-02, -5.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.465643 2 C s 64 -6.223255 3 Cl s
14 2.771801 1 C s 35 -2.233355 2 C s
63 2.071124 3 Cl s 109 1.723570 4 C s
58 -1.630106 2 C dzz 177 -1.454321 10 H s
78 1.395968 3 Cl py 43 -1.358831 2 C s
Vector 89 Occ=0.000000D+00 E= 1.087791D+00
MO Center= -7.6D-01, -4.2D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.539032 2 C s 105 -5.433823 4 C s
39 4.147379 2 C s 109 -2.022334 4 C s
12 -1.932613 1 C py 107 -1.778047 4 C py
101 1.633483 4 C s 80 -1.599536 3 Cl s
14 -1.483373 1 C s 146 1.338290 7 H s
Vector 90 Occ=0.000000D+00 E= 1.109255D+00
MO Center= -2.7D-01, -9.5D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.592516 4 C s 14 2.499087 1 C s
41 2.497276 2 C py 64 1.916864 3 Cl s
12 -1.872785 1 C py 105 1.877620 4 C s
40 -1.806628 2 C px 39 -1.643152 2 C s
146 1.346705 7 H s 10 -1.295013 1 C s
Vector 91 Occ=0.000000D+00 E= 1.159241D+00
MO Center= -9.1D-01, -3.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.824165 1 C pz 42 -3.764824 2 C pz
10 3.636445 1 C s 43 -2.411667 2 C s
41 -2.159450 2 C py 39 -2.036572 2 C s
166 1.687423 9 H s 6 -1.648003 1 C s
12 1.631932 1 C py 64 1.604435 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.186495D+00
MO Center= -9.6D-01, -3.6D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.756463 2 C s 39 6.992652 2 C s
14 -4.556948 1 C s 10 -4.364780 1 C s
64 -3.618374 3 Cl s 105 -2.849392 4 C s
44 -2.474345 2 C px 109 -2.244238 4 C s
41 -2.200990 2 C py 27 2.098356 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.197874D+00
MO Center= -5.6D-01, -8.0D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.535531 2 C s 109 -4.231296 4 C s
41 3.685521 2 C py 64 -3.357175 3 Cl s
105 -3.236420 4 C s 10 -3.138332 1 C s
46 2.988253 2 C pz 101 2.735854 4 C s
80 -2.446781 3 Cl s 119 2.439327 4 C dxx
Vector 94 Occ=0.000000D+00 E= 1.216668D+00
MO Center= -2.1D-01, -7.8D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.423437 2 C s 14 -4.091306 1 C s
39 -3.260562 2 C s 109 -2.446137 4 C s
42 -2.299663 2 C pz 105 -2.226653 4 C s
10 2.098880 1 C s 101 2.085657 4 C s
41 1.696700 2 C py 35 1.654543 2 C s
Vector 95 Occ=0.000000D+00 E= 1.237468D+00
MO Center= -4.7D-01, -7.3D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.873296 4 C s 101 -3.812322 4 C s
43 -3.292207 2 C s 10 -2.892336 1 C s
119 -2.764089 4 C dxx 124 -2.683599 4 C dzz
46 -2.563740 2 C pz 122 -1.670231 4 C dyy
6 1.616859 1 C s 12 -1.619547 1 C py
Vector 96 Occ=0.000000D+00 E= 1.266736D+00
MO Center= -3.3D-01, -8.4D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.850762 2 C s 105 -10.036937 4 C s
39 9.824343 2 C s 14 -4.324339 1 C s
107 -4.024400 4 C py 10 -3.757293 1 C s
64 -2.601526 3 Cl s 101 2.546444 4 C s
80 -2.418038 3 Cl s 42 2.325301 2 C pz
Vector 97 Occ=0.000000D+00 E= 1.285180D+00
MO Center= -7.0D-01, -6.6D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.069022 1 C s 11 3.769942 1 C px
105 -3.624373 4 C s 109 3.281525 4 C s
6 -3.259552 1 C s 29 -3.035481 1 C dzz
40 2.812971 2 C px 27 -2.408370 1 C dyy
157 -1.807810 8 H s 35 -1.679239 2 C s
Vector 98 Occ=0.000000D+00 E= 1.319552D+00
MO Center= -3.7D-02, -7.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.696955 2 C s 40 4.280927 2 C px
109 3.300944 4 C s 10 3.192904 1 C s
11 2.480329 1 C px 24 2.033611 1 C dxx
107 -1.781217 4 C py 127 -1.770756 5 H s
110 -1.735337 4 C px 105 -1.592674 4 C s
Vector 99 Occ=0.000000D+00 E= 1.340665D+00
MO Center= -8.7D-01, -5.3D-01, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394845 4 C s 109 -5.285578 4 C s
39 -4.547539 2 C s 41 3.842834 2 C py
10 -3.512326 1 C s 43 2.911057 2 C s
106 -2.347091 4 C px 107 2.326577 4 C py
45 -2.232356 2 C py 64 -1.828130 3 Cl s
Vector 100 Occ=0.000000D+00 E= 1.345380D+00
MO Center= -6.3D-01, -5.5D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.201303 2 C s 39 -5.748175 2 C s
14 -4.250185 1 C s 109 -3.616926 4 C s
35 3.183205 2 C s 58 2.899777 2 C dzz
80 -2.395823 3 Cl s 40 2.299629 2 C px
44 -2.261632 2 C px 46 2.070728 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.388139D+00
MO Center= -7.9D-01, -3.3D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.779274 1 C s 40 -2.753908 2 C px
39 -2.518978 2 C s 43 -2.520837 2 C s
119 2.235713 4 C dxx 136 -2.124813 6 H s
101 1.959581 4 C s 10 -1.835284 1 C s
11 1.671062 1 C px 122 1.580796 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.402632D+00
MO Center= -3.4D-01, -5.2D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.613356 1 C s 39 3.355373 2 C s
6 -3.271841 1 C s 24 -2.802778 1 C dxx
43 -2.618937 2 C s 40 -2.320242 2 C px
27 -2.192089 1 C dyy 146 2.144371 7 H s
29 -1.830716 1 C dzz 57 -1.750262 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.432798D+00
MO Center= -7.3D-01, -4.8D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.944266 2 C s 146 -2.884000 7 H s
10 -2.783089 1 C s 101 2.429100 4 C s
39 -2.285827 2 C s 41 2.296547 2 C py
27 2.257051 1 C dyy 119 2.262811 4 C dxx
80 -2.203858 3 Cl s 14 -2.137030 1 C s
Vector 104 Occ=0.000000D+00 E= 1.456754D+00
MO Center= -1.6D-01, -1.0D+00, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.529796 2 C s 39 -6.333983 2 C s
109 -3.535584 4 C s 40 3.103927 2 C px
14 -2.831131 1 C s 56 2.825144 2 C dyy
6 2.804911 1 C s 29 2.664309 1 C dzz
24 2.615662 1 C dxx 35 2.516508 2 C s
Vector 105 Occ=0.000000D+00 E= 1.478764D+00
MO Center= -4.1D-01, -1.5D-01, -9.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.129726 2 C s 109 -7.256040 4 C s
39 5.771999 2 C s 177 -3.893817 10 H s
14 -3.684227 1 C s 80 -3.018942 3 Cl s
10 -1.925765 1 C s 28 -1.805322 1 C dyz
26 1.485444 1 C dxz 40 -1.426269 2 C px
Vector 106 Occ=0.000000D+00 E= 1.493775D+00
MO Center= -3.1D-02, -1.2D+00, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.254152 2 C s 43 -7.444427 2 C s
109 5.850973 4 C s 10 -3.704656 1 C s
105 -3.337442 4 C s 35 -3.192530 2 C s
137 -2.439699 6 H s 53 -2.202820 2 C dxx
106 2.074216 4 C px 167 2.055212 9 H s
Vector 107 Occ=0.000000D+00 E= 1.499857D+00
MO Center= -6.3D-01, -8.4D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.184926 4 C s 156 3.476300 8 H s
109 -3.113496 4 C s 13 -2.845966 1 C pz
166 -2.839872 9 H s 126 2.759648 5 H s
28 2.676729 1 C dyz 176 -2.514016 10 H s
122 -2.227529 4 C dyy 101 -1.917382 4 C s
Vector 108 Occ=0.000000D+00 E= 1.514995D+00
MO Center= -7.3D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.261804 1 C s 6 -5.275191 1 C s
29 -4.853935 1 C dzz 14 -3.816514 1 C s
39 -3.650453 2 C s 166 3.451417 9 H s
27 -3.373315 1 C dyy 24 -3.303447 1 C dxx
43 -2.736575 2 C s 156 2.745060 8 H s
Vector 109 Occ=0.000000D+00 E= 1.535858D+00
MO Center= -6.8D-02, -1.3D+00, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.795327 2 C s 39 -7.778527 2 C s
10 6.704023 1 C s 35 3.491140 2 C s
6 -3.347895 1 C s 80 -3.176530 3 Cl s
105 3.088470 4 C s 14 -3.012928 1 C s
58 3.020119 2 C dzz 56 2.909687 2 C dyy
Vector 110 Occ=0.000000D+00 E= 1.583860D+00
MO Center= -3.3D-01, -6.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.041571 4 C s 39 -6.987361 2 C s
109 -6.984213 4 C s 43 6.579350 2 C s
10 4.327043 1 C s 124 -2.603195 4 C dzz
14 2.527388 1 C s 53 2.539752 2 C dxx
157 -2.499448 8 H s 26 -2.410824 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.600043D+00
MO Center= -5.5D-01, -6.3D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.587796 2 C s 10 -7.271944 1 C s
43 -5.166771 2 C s 109 3.864127 4 C s
56 -3.298901 2 C dyy 35 -3.148029 2 C s
58 -3.008325 2 C dzz 53 -2.612330 2 C dxx
167 2.110745 9 H s 46 -1.912622 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.622143D+00
MO Center= -7.5D-01, -4.2D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.228898 2 C s 105 -7.043659 4 C s
10 5.919283 1 C s 176 -3.310450 10 H s
55 -2.956662 2 C dxz 26 -2.580606 1 C dxz
177 -2.578778 10 H s 80 -2.526357 3 Cl s
14 -2.420626 1 C s 39 2.409241 2 C s
Vector 113 Occ=0.000000D+00 E= 1.632720D+00
MO Center= -1.1D+00, -3.2D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.233412 2 C s 14 10.049270 1 C s
43 -8.077152 2 C s 35 -5.563964 2 C s
58 -4.592056 2 C dzz 105 -4.256603 4 C s
176 4.098420 10 H s 6 3.651359 1 C s
56 -3.491235 2 C dyy 53 -3.064738 2 C dxx
Vector 114 Occ=0.000000D+00 E= 1.734348D+00
MO Center= -3.2D-01, -7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.696006 3 Cl s 136 -5.107872 6 H s
109 4.496463 4 C s 10 4.323217 1 C s
119 4.204851 4 C dxx 6 -3.670651 1 C s
27 -3.442976 1 C dyy 43 -3.158920 2 C s
176 2.961407 10 H s 146 2.936150 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763430D+00
MO Center= -1.1D-01, -4.9D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.003384 3 Cl s 43 -4.832577 2 C s
14 -4.489771 1 C s 126 4.363518 5 H s
64 -4.266331 3 Cl s 101 -3.392066 4 C s
54 -3.268414 2 C dxy 6 -3.227301 1 C s
123 3.029480 4 C dyz 53 2.722940 2 C dxx
Vector 116 Occ=0.000000D+00 E= 1.832239D+00
MO Center= 2.7D-01, 3.6D-01, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.450996 3 Cl s 39 -5.903759 2 C s
80 -5.259903 3 Cl s 90 -4.369644 3 Cl dxx
93 -4.361511 3 Cl dyy 95 -4.379136 3 Cl dzz
35 3.111202 2 C s 53 2.855993 2 C dxx
136 2.651962 6 H s 58 2.509194 2 C dzz
Vector 117 Occ=0.000000D+00 E= 2.357210D+00
MO Center= 3.6D-01, 8.4D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.096307 4 C s 74 -1.623672 3 Cl px
14 -1.603773 1 C s 71 1.455868 3 Cl px
43 -1.278852 2 C s 75 1.232182 3 Cl py
72 -1.113497 3 Cl py 77 0.954169 3 Cl px
78 -0.797783 3 Cl py 146 -0.715545 7 H s
Vector 118 Occ=0.000000D+00 E= 2.372964D+00
MO Center= 4.6D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.607339 2 C s 39 -2.699491 2 C s
76 1.590038 3 Cl pz 73 -1.429796 3 Cl pz
80 -1.286530 3 Cl s 109 -1.252287 4 C s
74 -1.210925 3 Cl px 14 -1.134382 1 C s
10 1.085585 1 C s 71 1.072977 3 Cl px
Vector 119 Occ=0.000000D+00 E= 2.458383D+00
MO Center= 4.2D-01, 8.2D-01, 6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531358 2 C s 39 2.985534 2 C s
14 -2.131639 1 C s 10 -1.841950 1 C s
105 -1.841298 4 C s 109 -1.581440 4 C s
85 1.152619 3 Cl dxy 6 0.832099 1 C s
86 -0.781963 3 Cl dxz 176 -0.765180 10 H s
Vector 120 Occ=0.000000D+00 E= 2.478713D+00
MO Center= 4.2D-01, 8.7D-01, 6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.190460 2 C s 105 -2.000475 4 C s
109 -1.766126 4 C s 10 1.655661 1 C s
14 1.296841 1 C s 80 -1.101657 3 Cl s
107 -0.926774 4 C py 46 0.903299 2 C pz
40 0.819024 2 C px 86 -0.811582 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.492987D+00
MO Center= 4.1D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.058179 3 Cl s 75 1.560961 3 Cl py
109 -1.352119 4 C s 42 1.333752 2 C pz
76 1.271410 3 Cl pz 72 -1.174706 3 Cl py
45 -1.097017 2 C py 39 1.049388 2 C s
73 -0.936726 3 Cl pz 43 -0.884810 2 C s
Vector 122 Occ=0.000000D+00 E= 2.542551D+00
MO Center= 8.0D-02, 5.6D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.825147 2 C s 40 -1.521660 2 C px
10 -1.474248 1 C s 156 1.121569 8 H s
86 1.111000 3 Cl dxz 101 1.099309 4 C s
136 -1.061682 6 H s 126 -1.047752 5 H s
43 1.006717 2 C s 92 -0.906455 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.589746D+00
MO Center= 3.6D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.152687 2 C s 14 2.984850 1 C s
39 2.977081 2 C s 109 1.796892 4 C s
41 -1.202957 2 C py 46 1.194633 2 C pz
105 -0.992011 4 C s 80 -0.940590 3 Cl s
177 0.935166 10 H s 126 0.872122 5 H s
Vector 124 Occ=0.000000D+00 E= 2.646727D+00
MO Center= -1.0D+00, -1.9D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.880409 2 C s 176 2.689301 10 H s
146 -2.665593 7 H s 39 -2.484311 2 C s
109 -2.335990 4 C s 156 2.207268 8 H s
13 -1.862735 1 C pz 42 1.702283 2 C pz
136 -1.342180 6 H s 14 -1.279832 1 C s
Vector 125 Occ=0.000000D+00 E= 2.739413D+00
MO Center= 1.5D-01, 1.0D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.253134 3 Cl s 43 -3.789242 2 C s
39 -3.118562 2 C s 14 2.184707 1 C s
136 -1.935950 6 H s 166 1.560279 9 H s
94 1.358373 3 Cl dyz 42 -1.301251 2 C pz
90 -1.290912 3 Cl dxx 88 -1.116452 3 Cl dyz
Vector 126 Occ=0.000000D+00 E= 2.754477D+00
MO Center= -2.3D-01, -3.8D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.651970 3 Cl s 109 4.031597 4 C s
166 -2.890867 9 H s 43 -2.548596 2 C s
136 2.517910 6 H s 39 -1.661041 2 C s
41 -1.610358 2 C py 63 -1.458434 3 Cl s
45 1.425287 2 C py 90 -1.250303 3 Cl dxx
Vector 127 Occ=0.000000D+00 E= 2.791059D+00
MO Center= 1.6D-01, -1.4D+00, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.113985 5 H s 109 2.651384 4 C s
101 -1.706452 4 C s 128 -1.447020 5 H s
43 -1.398404 2 C s 136 1.381402 6 H s
125 -1.295098 5 H s 108 -1.223447 4 C pz
119 -1.151025 4 C dxx 14 1.046147 1 C s
Vector 128 Occ=0.000000D+00 E= 2.859138D+00
MO Center= -3.2D-01, -4.4D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.013783 7 H s 43 -2.967670 2 C s
14 2.756799 1 C s 136 -2.744689 6 H s
12 -1.737054 1 C py 106 1.654447 4 C px
39 1.589678 2 C s 10 -1.463303 1 C s
156 1.191131 8 H s 110 -1.094390 4 C px
Vector 129 Occ=0.000000D+00 E= 2.892979D+00
MO Center= 2.6D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.036165 10 H s 10 -2.265058 1 C s
166 1.623268 9 H s 14 1.506771 1 C s
126 -1.406921 5 H s 104 1.184616 4 C pz
40 -1.169702 2 C px 136 0.997718 6 H s
57 0.922062 2 C dyz 184 0.905771 10 H pz
Vector 130 Occ=0.000000D+00 E= 2.940048D+00
MO Center= -1.8D-01, -4.0D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.298129 10 H s 156 -2.312670 8 H s
136 -2.165384 6 H s 42 2.072268 2 C pz
35 -1.651214 2 C s 106 1.653288 4 C px
41 -1.541560 2 C py 178 -1.443179 10 H s
105 -1.354066 4 C s 46 -1.321440 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.991841D+00
MO Center= -3.8D-01, -9.0D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.164777 1 C s 43 -5.068770 2 C s
166 2.718191 9 H s 156 2.024711 8 H s
101 -1.931332 4 C s 126 1.922557 5 H s
109 1.886640 4 C s 136 1.880357 6 H s
6 -1.807731 1 C s 146 1.614271 7 H s
Vector 132 Occ=0.000000D+00 E= 3.048893D+00
MO Center= -5.2D-01, -7.0D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.826365 8 H s 10 2.720077 1 C s
126 1.933466 5 H s 166 -1.631799 9 H s
105 -1.356601 4 C s 106 1.039499 4 C px
43 0.977054 2 C s 164 0.930968 8 H pz
6 0.887745 1 C s 123 0.888186 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.154900D+00
MO Center= -5.4D-01, -5.4D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.536785 7 H s 136 1.683463 6 H s
10 -1.498286 1 C s 43 -1.451334 2 C s
12 -1.235946 1 C py 109 1.108193 4 C s
105 -1.078507 4 C s 25 0.771790 1 C dxy
120 0.770422 4 C dxy 58 0.738655 2 C dzz
Vector 134 Occ=0.000000D+00 E= 3.210406D+00
MO Center= -1.2D+00, -4.8D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486188 2 C s 166 -2.284376 9 H s
156 1.393612 8 H s 28 1.345362 1 C dyz
13 -1.273145 1 C pz 26 1.100559 1 C dxz
176 1.080257 10 H s 80 -0.961035 3 Cl s
17 0.884675 1 C pz 42 0.837867 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.250746D+00
MO Center= -9.9D-01, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.589285 2 C s 109 -1.853663 4 C s
156 1.606977 8 H s 14 -1.417041 1 C s
39 -1.362530 2 C s 146 -1.127421 7 H s
26 0.977811 1 C dxz 126 0.970275 5 H s
58 0.865109 2 C dzz 176 -0.793819 10 H s
Vector 136 Occ=0.000000D+00 E= 3.334006D+00
MO Center= 1.7D-01, -1.4D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.761420 2 C s 10 1.751409 1 C s
126 -1.753809 5 H s 121 -1.133607 4 C dxz
146 -1.087487 7 H s 120 0.968144 4 C dxy
115 0.958773 4 C dxz 105 0.870802 4 C s
123 -0.866291 4 C dyz 166 -0.864243 9 H s
Vector 137 Occ=0.000000D+00 E= 3.352325D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.616933 1 C s 39 -1.949701 2 C s
120 -1.582571 4 C dxy 40 1.409562 2 C px
114 1.083177 4 C dxy 109 1.033108 4 C s
106 -0.987008 4 C px 42 -0.946281 2 C pz
53 0.921387 2 C dxx 176 -0.925157 10 H s
Vector 138 Occ=0.000000D+00 E= 3.383559D+00
MO Center= 2.6D-02, -4.0D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.932727 2 C s 109 -2.336287 4 C s
35 1.824272 2 C s 41 -1.805686 2 C py
53 1.629691 2 C dxx 64 1.597378 3 Cl s
40 -1.561448 2 C px 80 -1.436754 3 Cl s
101 -1.427799 4 C s 10 -1.416687 1 C s
Vector 139 Occ=0.000000D+00 E= 3.422625D+00
MO Center= -7.4D-01, -5.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.977502 1 C s 39 -3.549808 2 C s
11 2.574858 1 C px 6 -2.372314 1 C s
43 -2.111001 2 C s 40 2.049047 2 C px
146 1.926762 7 H s 109 1.853469 4 C s
27 -1.810996 1 C dyy 29 -1.777173 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.444750D+00
MO Center= 5.8D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.267388 4 C s 10 -2.103329 1 C s
39 -1.509354 2 C s 42 -1.434364 2 C pz
109 -1.309242 4 C s 137 1.286962 6 H s
126 -1.188068 5 H s 110 -0.998956 4 C px
136 -0.968708 6 H s 138 0.863252 6 H s
Vector 141 Occ=0.000000D+00 E= 3.495755D+00
MO Center= -1.3D-01, -8.8D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477603 4 C s 6 1.195725 1 C s
53 -1.155540 2 C dxx 27 1.105447 1 C dyy
43 -1.101029 2 C s 146 -1.022117 7 H s
35 -0.958921 2 C s 24 0.890667 1 C dxx
156 -0.857297 8 H s 136 0.768831 6 H s
Vector 142 Occ=0.000000D+00 E= 3.517360D+00
MO Center= -4.5D-01, -6.7D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.182951 2 C pz 43 -2.047375 2 C s
109 1.719419 4 C s 101 -1.667065 4 C s
176 1.561800 10 H s 40 1.532729 2 C px
136 1.502039 6 H s 11 1.391754 1 C px
41 -1.390041 2 C py 10 1.337059 1 C s
Vector 143 Occ=0.000000D+00 E= 3.530319D+00
MO Center= -5.0D-01, -5.3D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.753184 2 C s 10 -2.888424 1 C s
40 -2.640522 2 C px 11 -1.866020 1 C px
43 -1.854466 2 C s 14 1.521630 1 C s
26 -1.439385 1 C dxz 101 1.296799 4 C s
42 1.225988 2 C pz 105 -1.193518 4 C s
Vector 144 Occ=0.000000D+00 E= 3.539560D+00
MO Center= -8.3D-01, -4.6D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.397332 2 C s 41 2.125002 2 C py
25 -1.620954 1 C dxy 10 1.522950 1 C s
39 -1.529631 2 C s 12 -1.338894 1 C py
136 -1.284123 6 H s 57 1.247769 2 C dyz
109 -1.182402 4 C s 28 1.060606 1 C dyz
Vector 145 Occ=0.000000D+00 E= 3.565798D+00
MO Center= -7.8D-01, -5.4D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.143333 8 H s 57 1.860255 2 C dyz
105 -1.797059 4 C s 9 -1.747652 1 C pz
10 1.438935 1 C s 176 1.374347 10 H s
109 1.150097 4 C s 11 1.076102 1 C px
126 -1.077692 5 H s 40 1.052999 2 C px
Vector 146 Occ=0.000000D+00 E= 3.594460D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.247299 2 C s 109 3.049753 4 C s
43 -2.994007 2 C s 105 -2.006740 4 C s
176 1.960562 10 H s 42 1.712812 2 C pz
58 -1.608969 2 C dzz 41 -1.594641 2 C py
106 1.354887 4 C px 54 1.345489 2 C dxy
Vector 147 Occ=0.000000D+00 E= 3.647178D+00
MO Center= -1.8D-01, -5.1D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.996728 2 C s 105 -2.860711 4 C s
55 2.736888 2 C dxz 176 2.572535 10 H s
156 2.196907 8 H s 109 2.041208 4 C s
54 -1.834786 2 C dxy 107 -1.683166 4 C py
6 -1.648500 1 C s 166 1.429444 9 H s
Vector 148 Occ=0.000000D+00 E= 3.668715D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.825886 2 C s 105 -3.323049 4 C s
39 2.882451 2 C s 6 2.578360 1 C s
14 -2.524082 1 C s 176 -2.445193 10 H s
107 -2.387342 4 C py 40 2.273296 2 C px
146 -1.905755 7 H s 166 -1.908167 9 H s
Vector 149 Occ=0.000000D+00 E= 3.692613D+00
MO Center= -1.1D+00, -3.9D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.940667 8 H s 9 2.871731 1 C pz
166 2.845207 9 H s 28 -2.381368 1 C dyz
13 2.246630 1 C pz 176 2.128701 10 H s
57 2.053056 2 C dyz 39 1.841639 2 C s
43 1.781140 2 C s 105 -1.623600 4 C s
Vector 150 Occ=0.000000D+00 E= 3.711466D+00
MO Center= -7.9D-01, -4.9D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.138293 7 H s 43 2.975268 2 C s
8 -2.689447 1 C py 126 -2.655028 5 H s
166 -2.287766 9 H s 12 -1.921797 1 C py
55 1.634988 2 C dxz 109 -1.597818 4 C s
25 1.567602 1 C dxy 121 -1.420068 4 C dxz
Vector 151 Occ=0.000000D+00 E= 3.736094D+00
MO Center= -2.9D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.889354 2 C s 14 -3.494954 1 C s
109 -3.028800 4 C s 101 2.901179 4 C s
136 -2.815818 6 H s 119 2.506703 4 C dxx
176 -2.126315 10 H s 126 -2.092186 5 H s
58 1.873684 2 C dzz 54 1.662316 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.805185D+00
MO Center= -1.3D+00, -5.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.460255 7 H s 120 -1.368729 4 C dxy
136 -1.341731 6 H s 54 -1.316312 2 C dxy
102 1.249237 4 C px 126 1.043171 5 H s
119 0.983225 4 C dxx 123 0.954373 4 C dyz
8 -0.859986 1 C py 27 -0.712895 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.851720D+00
MO Center= -5.8D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.564349 6 H s 102 2.347292 4 C px
120 -2.014533 4 C dxy 146 1.721279 7 H s
123 1.690262 4 C dyz 126 1.589143 5 H s
39 -1.565980 2 C s 119 1.559880 4 C dxx
109 -1.405521 4 C s 104 -1.148236 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.949771D+00
MO Center= -5.3D-01, -1.1D+00, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.654489 2 C s 136 0.911002 6 H s
25 -0.849070 1 C dxy 176 -0.839514 10 H s
102 -0.742331 4 C px 39 0.735364 2 C s
119 -0.694872 4 C dxx 8 0.627381 1 C py
109 -0.565082 4 C s 132 -0.545124 5 H px
Vector 155 Occ=0.000000D+00 E= 3.978912D+00
MO Center= -7.5D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.912585 1 C s 109 -1.585471 4 C s
11 -1.505609 1 C px 136 -1.264377 6 H s
105 1.236486 4 C s 157 -1.151327 8 H s
57 1.129632 2 C dyz 40 -1.107203 2 C px
176 1.099218 10 H s 46 1.057095 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.006912D+00
MO Center= 7.3D-01, -1.8D+00, -1.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.974969 2 C s 39 1.556868 2 C s
10 -0.988952 1 C s 109 -0.970172 4 C s
80 -0.962798 3 Cl s 64 -0.889212 3 Cl s
141 0.844926 6 H pz 144 -0.747477 6 H pz
108 0.646198 4 C pz 127 -0.638372 5 H s
Vector 157 Occ=0.000000D+00 E= 4.020332D+00
MO Center= 2.2D-01, -1.6D+00, -1.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.703566 2 C s 14 -1.240413 1 C s
39 -0.974913 2 C s 80 -0.895642 3 Cl s
121 -0.881409 4 C dxz 44 -0.713888 2 C px
136 -0.620469 6 H s 120 -0.608258 4 C dxy
131 0.554220 5 H pz 114 0.546759 4 C dxy
Vector 158 Occ=0.000000D+00 E= 4.042743D+00
MO Center= -6.7D-01, -6.4D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.184644 2 C pz 176 1.079834 10 H s
136 1.068546 6 H s 14 -0.934828 1 C s
46 0.880151 2 C pz 105 -0.874534 4 C s
177 0.849485 10 H s 39 0.830372 2 C s
64 -0.833615 3 Cl s 119 -0.815928 4 C dxx
Vector 159 Occ=0.000000D+00 E= 4.061192D+00
MO Center= -9.6D-01, -6.0D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.212249 1 C s 43 -2.130069 2 C s
11 -1.155169 1 C px 44 0.984784 2 C px
126 -0.852009 5 H s 147 -0.849648 7 H s
39 -0.844188 2 C s 6 0.809029 1 C s
105 0.804656 4 C s 64 0.792259 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.098601D+00
MO Center= -3.2D-01, -5.8D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.652294 2 C s 41 1.507581 2 C py
39 -1.377257 2 C s 105 1.147382 4 C s
40 1.051910 2 C px 14 -0.939602 1 C s
136 -0.908299 6 H s 166 0.838204 9 H s
64 -0.801859 3 Cl s 119 0.770893 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.116952D+00
MO Center= -7.4D-01, -7.3D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.889861 2 C s 105 -1.256889 4 C s
43 -1.185101 2 C s 14 0.952919 1 C s
13 0.938880 1 C pz 107 -0.849562 4 C py
101 0.701573 4 C s 151 0.699787 7 H pz
154 -0.690413 7 H pz 35 -0.684165 2 C s
Vector 162 Occ=0.000000D+00 E= 4.137133D+00
MO Center= -1.6D-01, -1.3D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.152193 4 C s 41 1.354281 2 C py
10 -1.020155 1 C s 42 -1.020062 2 C pz
39 -1.013227 2 C s 182 0.976183 10 H px
179 -0.931251 10 H px 107 0.924995 4 C py
40 -0.897495 2 C px 36 0.781683 2 C px
Vector 163 Occ=0.000000D+00 E= 4.151165D+00
MO Center= -1.4D+00, -3.8D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140319 1 C py 41 -0.927564 2 C py
163 -0.834951 8 H py 160 0.821860 8 H py
28 0.773701 1 C dyz 43 0.738812 2 C s
13 0.712279 1 C pz 14 -0.681655 1 C s
40 0.636630 2 C px 10 0.628861 1 C s
Vector 164 Occ=0.000000D+00 E= 4.193472D+00
MO Center= -4.4D-01, -1.3D+00, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.019684 2 C s 105 -2.391629 4 C s
107 -1.520729 4 C py 10 -1.434704 1 C s
106 1.119784 4 C px 35 -0.942632 2 C s
12 0.896671 1 C py 41 -0.876277 2 C py
101 0.749729 4 C s 40 -0.728928 2 C px
Vector 165 Occ=0.000000D+00 E= 4.283719D+00
MO Center= -1.0D+00, -6.9D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.272433 1 C s 39 -2.000444 2 C s
105 1.960854 4 C s 11 1.427783 1 C px
126 -1.118863 5 H s 121 -1.040173 4 C dxz
40 -1.013223 2 C px 64 -0.872649 3 Cl s
103 -0.834673 4 C py 14 0.824387 1 C s
Vector 166 Occ=0.000000D+00 E= 4.303207D+00
MO Center= -6.8D-01, -6.5D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711711 2 C s 39 3.049738 2 C s
136 2.197953 6 H s 105 -2.078825 4 C s
109 -2.031734 4 C s 64 -1.661925 3 Cl s
14 1.628268 1 C s 119 -1.429480 4 C dxx
126 1.325682 5 H s 121 1.265447 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.568146D+00
MO Center= -2.7D-01, -6.9D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.308282 2 C s 64 3.478350 3 Cl s
80 -3.428125 3 Cl s 14 2.346924 1 C s
63 2.041043 3 Cl s 93 -1.396901 3 Cl dyy
95 -1.363839 3 Cl dzz 90 -1.319788 3 Cl dxx
62 -1.130026 3 Cl s 177 -1.082920 10 H s
Vector 168 Occ=0.000000D+00 E= 4.607626D+00
MO Center= 4.2D-01, 7.4D-01, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.824082 3 Cl s 63 6.611250 3 Cl s
90 -4.190651 3 Cl dxx 93 -4.125734 3 Cl dyy
95 -4.113394 3 Cl dzz 43 -3.748812 2 C s
109 3.672634 4 C s 62 -3.571452 3 Cl s
84 -3.101699 3 Cl dxx 87 -3.111926 3 Cl dyy
Vector 169 Occ=0.000000D+00 E= 4.837206D+00
MO Center= -2.1D-01, -8.2D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.719848 2 C s 36 -1.539611 2 C px
7 -1.346744 1 C px 80 -1.243662 3 Cl s
40 -1.062261 2 C px 39 -0.964007 2 C s
64 0.966854 3 Cl s 14 -0.953028 1 C s
24 -0.918941 1 C dxx 103 0.906604 4 C py
Vector 170 Occ=0.000000D+00 E= 4.971101D+00
MO Center= 6.0D-02, -9.2D-01, -4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.735694 2 C s 14 -1.816214 1 C s
103 -1.233624 4 C py 109 -1.149641 4 C s
37 -1.136014 2 C py 38 0.967497 2 C pz
56 0.967516 2 C dyy 101 -0.924632 4 C s
10 0.880981 1 C s 177 -0.867158 10 H s
Vector 171 Occ=0.000000D+00 E= 4.998395D+00
MO Center= 1.9D-01, -1.2D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.121258 4 C px 102 1.065595 4 C px
137 1.055717 6 H s 46 -0.960302 2 C pz
139 0.864800 6 H px 138 0.749401 6 H s
9 0.723803 1 C pz 156 -0.721254 8 H s
127 -0.690236 5 H s 178 -0.675588 10 H s
Vector 172 Occ=0.000000D+00 E= 5.034600D+00
MO Center= -1.4D+00, -6.3D-01, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.375098 4 C s 166 -1.285766 9 H s
22 1.117215 1 C dyz 126 1.075814 5 H s
8 -1.053968 1 C py 9 -1.049891 1 C pz
64 1.017948 3 Cl s 55 -0.785546 2 C dxz
176 -0.767635 10 H s 57 -0.679183 2 C dyz
Vector 173 Occ=0.000000D+00 E= 5.050591D+00
MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.666185 2 C s 109 -2.129361 4 C s
8 1.177376 1 C py 146 -1.175890 7 H s
54 1.018589 2 C dxy 9 -0.964168 1 C pz
14 -0.876597 1 C s 39 -0.849933 2 C s
156 0.794710 8 H s 150 0.771562 7 H py
Vector 174 Occ=0.000000D+00 E= 8.711235D+00
MO Center= 2.8D-01, -9.7D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.041500 2 C s 101 5.374986 4 C s
43 -4.216525 2 C s 35 3.900481 2 C s
105 3.456038 4 C s 113 -2.348939 4 C dxx
116 -2.360524 4 C dyy 118 -2.343965 4 C dzz
50 -2.266076 2 C dyy 47 -2.239668 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.794594D+00
MO Center= -1.1D+00, -4.4D-01, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.113937 1 C s 6 5.906297 1 C s
39 3.542629 2 C s 105 -3.149626 4 C s
18 -2.826820 1 C dxx 21 -2.822168 1 C dyy
23 -2.829850 1 C dzz 27 -2.278296 1 C dyy
24 -2.222362 1 C dxx 35 2.196928 2 C s
Vector 176 Occ=0.000000D+00 E= 8.839629D+00
MO Center= -1.8D-01, -7.8D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.579569 2 C s 105 -5.065452 4 C s
10 -4.708776 1 C s 101 -3.826760 4 C s
35 3.566313 2 C s 6 -2.867334 1 C s
52 -2.017965 2 C dzz 50 -1.986912 2 C dyy
58 -1.984673 2 C dzz 47 -1.958836 2 C dxx
Vector 177 Occ=0.000000D+00 E= 1.441547D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.023219 3 Cl s 63 4.805641 3 Cl s
61 -3.153944 3 Cl s 84 -2.579844 3 Cl dxx
87 -2.582700 3 Cl dyy 89 -2.582192 3 Cl dzz
90 -2.008488 3 Cl dxx 93 -1.994358 3 Cl dyy
95 -1.995276 3 Cl dzz 80 -1.478065 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.613706D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.596899 3 Cl pz 67 2.574695 3 Cl pz
69 -2.282717 3 Cl py 66 -2.262962 3 Cl py
43 1.841959 2 C s 73 -1.851019 3 Cl pz
72 1.624114 3 Cl py 109 -1.172543 4 C s
76 1.014252 3 Cl pz 39 -0.899485 2 C s
Vector 179 Occ=0.000000D+00 E= 2.615913D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251595 3 Cl px 65 3.224220 3 Cl px
71 -2.318431 3 Cl px 74 1.270487 3 Cl px
69 -0.911435 3 Cl py 66 -0.903809 3 Cl py
70 -0.751255 3 Cl pz 67 -0.745015 3 Cl pz
72 0.651019 3 Cl py 77 -0.594020 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.723042D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506927 3 Cl py 69 2.503335 3 Cl py
67 2.223475 3 Cl pz 70 2.220013 3 Cl pz
39 1.986494 2 C s 72 -1.945007 3 Cl py
73 -1.728269 3 Cl pz 43 -1.415498 2 C s
75 1.405987 3 Cl py 76 1.258174 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463053D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.857925 4 C s 39 5.645074 2 C s
101 5.595780 4 C s 97 -3.943996 4 C s
43 -3.630102 2 C s 116 -2.397246 4 C dyy
118 -2.386452 4 C dzz 113 -2.362573 4 C dxx
14 2.312363 1 C s 96 2.240466 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496431D+01
MO Center= -1.2D+00, -4.0D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.317600 1 C s 6 5.388552 1 C s
2 -4.065324 1 C s 39 3.989366 2 C s
105 -3.343336 4 C s 18 -2.484443 1 C dxx
24 -2.490428 1 C dxx 21 -2.453569 1 C dyy
23 -2.464843 1 C dzz 27 -2.409255 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535602D+01
MO Center= -2.2D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.092126 2 C s 10 -5.609620 1 C s
105 -4.762531 4 C s 35 3.917959 2 C s
31 -3.780604 2 C s 43 -3.550794 2 C s
58 -2.914606 2 C dzz 53 -2.778288 2 C dxx
56 -2.786875 2 C dyy 109 2.698638 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214180D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978691 3 Cl s 61 -1.764377 3 Cl s
59 -1.555374 3 Cl s 64 1.153515 3 Cl s
63 1.091517 3 Cl s 62 0.778583 3 Cl s
84 -0.619320 3 Cl dxx 87 -0.619875 3 Cl dyy
89 -0.619772 3 Cl dzz 90 -0.455886 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 0.999 0.998 0.983
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.975 0.992 0.997 0.986 0.986 0.964 0.993 0.953 0.987 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.906 0.984 0.993 0.989 0.973 0.984 0.799 0.760 0.984 0.891
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 38 36 37 38 39 40
overlap 0.874 0.844 0.834 0.670 0.608 0.577 0.882 0.640 0.951 0.705
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.676 0.934 0.721 0.661 0.993 0.969 0.983 0.990 0.963 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.970 0.991 0.975 0.977 0.995 0.994 0.982 0.993 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 67 66 68 69 71
overlap 0.982 0.952 0.940 0.919 0.988 0.792 0.782 0.844 0.822 0.717
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.731 0.987 0.976 0.808 0.805 0.970 0.983 0.997 0.995 0.993
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.992 0.996 0.983 0.958 0.947 0.994 0.985 0.976 0.990 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 0.993 0.996 0.995 0.985 0.991 0.990 0.996 0.992 0.863 0.863
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 0.998 0.997 0.993 0.998 0.900 0.907 0.934 0.931 0.947
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.930 0.962 0.980 0.994 0.994 0.999 0.999 1.000 0.998 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 0.997 0.998 0.999 0.999 0.995 0.993 0.981 0.837 0.832 0.972
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.961 0.995 0.993 0.972 0.963 0.964 0.962 0.887 0.907 0.937
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.837 0.903 0.978 0.960 0.945 0.936 0.857 0.882 0.982 0.959
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.966 0.994 0.992 0.985 0.730 0.991 0.760 0.953 0.990 0.962
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.936 0.981 0.979 0.970 0.731 0.731 0.968 0.979 0.977 0.725
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.725 0.938 0.955 0.957 0.933 0.932 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
center of mass
--------------
x = 0.02128404 y = 0.07241271 z = 0.21040336
moments of inertia (a.u.)
------------------
376.851360254696 -39.039164554147 -87.033313309508
-39.039164554147 305.144384942178 -110.838199349018
-87.033313309508 -110.838199349018 466.668684016330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.298217 0.956043 1.926249 -3.180508
1 0 1 0 -0.620859 2.282635 -0.235209 -2.668285
1 0 0 1 -0.545447 -2.513488 -2.726223 4.694264
2 2 0 0 -23.807017 -74.244612 -72.487856 122.925451
2 1 1 0 -0.605464 -7.567512 -9.830856 16.792904
2 1 0 1 -0.428652 -23.717200 -23.489223 46.777771
2 0 2 0 -24.806717 -93.035208 -82.673813 150.902304
2 0 1 1 -0.938783 -28.778051 -26.574074 54.413342
2 0 0 2 -24.567251 -45.054884 -42.979129 63.466763
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-C3Cl1H6-77131.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5794.4 date: Fri Sep 15 10:49:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5791.1
Time prior to 1st pass: 5791.1
Resetting Diis
Total DFT energy = -578.048444563681
One electron energy = -1102.824468187109
Coulomb energy = 415.261332934069
Exchange-Corr. energy = -46.664556521465
Nuclear repulsion energy = 156.179247210823
Numeric. integr. density = 40.999990618730
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.932879 -0.578051 -1.037656 0.004908 -0.000200 -0.000063
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5921.4 date: Fri Sep 15 10:51:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5918.1
Time prior to 1st pass: 5918.1
Resetting Diis
Total DFT energy = -578.048444050566
One electron energy = -1102.518232959550
Coulomb energy = 415.109016325649
Exchange-Corr. energy = -46.664030223061
Nuclear repulsion energy = 156.024802806396
Numeric. integr. density = 40.999991250712
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.952879 -0.578051 -1.037656 -0.004884 0.000055 0.000086
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 6048.7 date: Fri Sep 15 10:53:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6045.4
Time prior to 1st pass: 6045.5
Resetting Diis
Total DFT energy = -578.048439719696
One electron energy = -1102.687987589842
Coulomb energy = 415.193967447268
Exchange-Corr. energy = -46.664298951300
Nuclear repulsion energy = 156.109879374178
Numeric. integr. density = 40.999990670621
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.568051 -1.037656 -0.000204 0.005968 -0.000061
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 6175.4 date: Fri Sep 15 10:55:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6172.2
Time prior to 1st pass: 6172.2
Resetting Diis
Total DFT energy = -578.048438328942
One electron energy = -1102.653869222619
Coulomb energy = 415.175948070880
Exchange-Corr. energy = -46.664282803642
Nuclear repulsion energy = 156.093765626439
Numeric. integr. density = 40.999991218849
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.588051 -1.037656 0.000052 -0.006045 0.000019
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 6302.2 date: Fri Sep 15 10:58:05 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6298.9
Time prior to 1st pass: 6298.9
Resetting Diis
Total DFT energy = -578.048439250239
One electron energy = -1102.713406067823
Coulomb energy = 415.206742470136
Exchange-Corr. energy = -46.664407412462
Nuclear repulsion energy = 156.122631759911
Numeric. integr. density = 40.999991063680
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.027656 -0.000152 -0.000148 0.005944
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 6429.1 date: Fri Sep 15 11:00:12 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6425.9
Time prior to 1st pass: 6425.9
Resetting Diis
Total DFT energy = -578.048439741902
One electron energy = -1102.628400103779
Coulomb energy = 415.163147440054
Exchange-Corr. energy = -46.664173707443
Nuclear repulsion energy = 156.080986629266
Numeric. integr. density = 40.999990939690
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.047656 -0.000001 -0.000071 -0.005879
2 C -0.082979 -0.565702 -0.966048 0.000000 0.000000 0.000000
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 6555.9 date: Fri Sep 15 11:02:19 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6552.7
Time prior to 1st pass: 6552.7
Resetting Diis
Total DFT energy = -578.048443957749
One electron energy = -1102.665708621831
Coulomb energy = 415.182185200377
Exchange-Corr. energy = -46.664404310746
Nuclear repulsion energy = 156.099483774451
Numeric. integr. density = 40.999991898443
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.002140 -0.000039 0.000078
2 C -0.072979 -0.565702 -0.966048 0.005008 -0.000319 -0.000767
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 6691.9 date: Fri Sep 15 11:04:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6688.8
Time prior to 1st pass: 6688.8
Resetting Diis
Total DFT energy = -578.048444038111
One electron energy = -1102.676456556686
Coulomb energy = 415.187869872515
Exchange-Corr. energy = -46.664187133295
Nuclear repulsion energy = 156.104329779355
Numeric. integr. density = 40.999989942229
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.002120 -0.000107 -0.000063
2 C -0.092979 -0.565702 -0.966048 -0.004984 0.000445 0.000869
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 6827.7 date: Fri Sep 15 11:06:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6824.6
Time prior to 1st pass: 6824.6
Resetting Diis
Total DFT energy = -578.048449197337
One electron energy = -1102.696550648767
Coulomb energy = 415.195627285759
Exchange-Corr. energy = -46.664044206869
Nuclear repulsion energy = 156.116518372541
Numeric. integr. density = 40.999991040892
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000036 -0.000819 0.000117
2 C -0.082979 -0.555702 -0.966048 -0.000312 0.004037 -0.001596
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 6963.4 date: Fri Sep 15 11:09:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6960.3
Time prior to 1st pass: 6960.3
Resetting Diis
Total DFT energy = -578.048450003314
One electron energy = -1102.645816817669
Coulomb energy = 415.174550796786
Exchange-Corr. energy = -46.664549489207
Nuclear repulsion energy = 156.087365506776
Numeric. integr. density = 40.999990954731
Total iterative time = 67.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000072 0.000674 -0.000109
2 C -0.082979 -0.575702 -0.966048 0.000450 -0.003932 0.001743
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 7099.5 date: Fri Sep 15 11:11:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7096.4
Time prior to 1st pass: 7096.4
Resetting Diis
Total DFT energy = -578.048445143500
One electron energy = -1102.780810402712
Coulomb energy = 415.239106979353
Exchange-Corr. energy = -46.664290859324
Nuclear repulsion energy = 156.157549139183
Numeric. integr. density = 40.999990994313
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000020 0.000038 -0.000761
2 C -0.082979 -0.565702 -0.956048 -0.000747 -0.001581 0.004739
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 7235.8 date: Fri Sep 15 11:13:39 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7232.6
Time prior to 1st pass: 7232.6
Resetting Diis
Total DFT energy = -578.048446329993
One electron energy = -1102.561038130996
Coulomb energy = 415.130822504195
Exchange-Corr. energy = -46.664297535837
Nuclear repulsion energy = 156.046066832646
Numeric. integr. density = 40.999991015392
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000083 -0.000187 0.000773
2 C -0.082979 -0.565702 -0.976048 0.000888 0.001790 -0.004670
3 Cl 0.929997 1.842013 1.396149 0.000000 0.000000 0.000000
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 7371.5 date: Fri Sep 15 11:15:55 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7368.4
Time prior to 1st pass: 7368.4
Resetting Diis
Total DFT energy = -578.048467308520
One electron energy = -1102.548466473391
Coulomb energy = 415.124193982371
Exchange-Corr. energy = -46.663740584723
Nuclear repulsion energy = 156.039545767222
Numeric. integr. density = 40.999990822690
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000148 -0.000297 -0.000238
2 C -0.082979 -0.565702 -0.966048 -0.000296 0.000073 -0.000008
3 Cl 0.939997 1.842013 1.396149 0.000395 0.000209 0.000257
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 7512.3 date: Fri Sep 15 11:18:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7509.3
Time prior to 1st pass: 7509.3
Resetting Diis
Total DFT energy = -578.048466652717
One electron energy = -1102.793379425657
Coulomb energy = 415.245743930881
Exchange-Corr. energy = -46.664846885612
Nuclear repulsion energy = 156.164015727671
Numeric. integr. density = 40.999991028350
Total iterative time = 67.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000069 0.000155 0.000256
2 C -0.082979 -0.565702 -0.966048 0.000389 0.000051 0.000102
3 Cl 0.919997 1.842013 1.396149 -0.000412 -0.000263 -0.000269
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 7653.6 date: Fri Sep 15 11:20:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7650.6
Time prior to 1st pass: 7650.6
Resetting Diis
Total DFT energy = -578.048463797014
One electron energy = -1102.419731854486
Coulomb energy = 415.060720662859
Exchange-Corr. energy = -46.663079469321
Nuclear repulsion energy = 155.973626863934
Numeric. integr. density = 40.999991064460
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000094 -0.000158 -0.000105
2 C -0.082979 -0.565702 -0.966048 -0.000080 -0.000291 -0.000205
3 Cl 0.929997 1.852013 1.396149 0.000222 0.000816 0.000581
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 7794.8 date: Fri Sep 15 11:22:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7791.8
Time prior to 1st pass: 7791.9
Resetting Diis
Total DFT energy = -578.048465383685
One electron energy = -1102.922854038017
Coulomb energy = 415.309558171965
Exchange-Corr. energy = -46.665513021741
Nuclear repulsion energy = 156.230343504108
Numeric. integr. density = 40.999990831561
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000017 0.000014 0.000127
2 C -0.082979 -0.565702 -0.966048 0.000190 0.000423 0.000317
3 Cl 0.929997 1.832013 1.396149 -0.000247 -0.000880 -0.000609
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 7936.1 date: Fri Sep 15 11:25:19 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7933.2
Time prior to 1st pass: 7933.2
Resetting Diis
Total DFT energy = -578.048464501182
One electron energy = -1102.472525642521
Coulomb energy = 415.086345841632
Exchange-Corr. energy = -46.663073518672
Nuclear repulsion energy = 156.000788818379
Numeric. integr. density = 40.999990970289
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000097 -0.000171 -0.000100
2 C -0.082979 -0.565702 -0.966048 -0.000060 0.000015 -0.000545
3 Cl 0.929997 1.842013 1.406149 0.000251 0.000559 0.000828
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 8077.2 date: Fri Sep 15 11:27:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8074.4
Time prior to 1st pass: 8074.4
Resetting Diis
Total DFT energy = -578.048464910212
One electron energy = -1102.869700881892
Coulomb energy = 415.283761890891
Exchange-Corr. energy = -46.665518636762
Nuclear repulsion energy = 156.202992717551
Numeric. integr. density = 40.999990966855
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000015 0.000033 0.000115
2 C -0.082979 -0.565702 -0.966048 0.000169 0.000129 0.000635
3 Cl 0.929997 1.842013 1.386149 -0.000274 -0.000628 -0.000845
4 C 1.053313 -2.986522 -0.251961 0.000000 0.000000 0.000000
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 8218.4 date: Fri Sep 15 11:30:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8215.7
Time prior to 1st pass: 8215.7
Resetting Diis
Total DFT energy = -578.048439410769
One electron energy = -1102.608242753032
Coulomb energy = 415.154299540662
Exchange-Corr. energy = -46.664191474610
Nuclear repulsion energy = 156.069695276211
Numeric. integr. density = 40.999990845730
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000239 0.000262 -0.000089
2 C -0.082979 -0.565702 -0.966048 -0.001155 0.000690 -0.000021
3 Cl 0.929997 1.842013 1.396149 0.000047 -0.000030 0.000038
4 C 1.063313 -2.986522 -0.251961 0.005889 -0.000676 -0.001669
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 8360.8 date: Fri Sep 15 11:32:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8358.1
Time prior to 1st pass: 8358.1
Resetting Diis
Total DFT energy = -578.048440226972
One electron energy = -1102.733826486005
Coulomb energy = 415.215728746434
Exchange-Corr. energy = -46.664403251148
Nuclear repulsion energy = 156.134060763747
Numeric. integr. density = 40.999991115163
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000145 -0.000410 0.000103
2 C -0.082979 -0.565702 -0.966048 0.001247 -0.000551 0.000136
3 Cl 0.929997 1.842013 1.396149 -0.000060 -0.000021 -0.000045
4 C 1.043313 -2.986522 -0.251961 -0.005776 0.000566 0.001665
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 8502.9 date: Fri Sep 15 11:34:46 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8500.3
Time prior to 1st pass: 8500.3
Resetting Diis
Total DFT energy = -578.048447119822
One electron energy = -1102.829659894579
Coulomb energy = 415.263952814023
Exchange-Corr. energy = -46.664830210420
Nuclear repulsion energy = 156.182090171154
Numeric. integr. density = 40.999990850606
Total iterative time = 67.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000041 -0.000079 0.000011
2 C -0.082979 -0.565702 -0.966048 0.000800 -0.001882 0.000796
3 Cl 0.929997 1.842013 1.396149 -0.000034 -0.000447 -0.000204
4 C 1.053313 -2.976522 -0.251961 -0.000657 0.004558 -0.001951
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 8645.5 date: Fri Sep 15 11:37:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8643.0
Time prior to 1st pass: 8643.0
Resetting Diis
Total DFT energy = -578.048445012842
One electron energy = -1102.513037535262
Coulomb energy = 415.106389125675
Exchange-Corr. energy = -46.663763175238
Nuclear repulsion energy = 156.021966571983
Numeric. integr. density = 40.999991066554
Total iterative time = 67.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000115 -0.000068 0.000005
2 C -0.082979 -0.565702 -0.966048 -0.000673 0.001983 -0.000682
3 Cl 0.929997 1.842013 1.396149 0.000016 0.000382 0.000189
4 C 1.053313 -2.996522 -0.251961 0.000598 -0.004564 0.001957
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 8788.0 date: Fri Sep 15 11:39:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8785.6
Time prior to 1st pass: 8785.6
Resetting Diis
Total DFT energy = -578.048455258320
One electron energy = -1102.674409313392
Coulomb energy = 415.187727469937
Exchange-Corr. energy = -46.664550082764
Nuclear repulsion energy = 156.102776667899
Numeric. integr. density = 40.999990612868
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000059 -0.000085 0.000023
2 C -0.082979 -0.565702 -0.966048 -0.000009 0.000690 -0.000761
3 Cl 0.929997 1.842013 1.396149 0.000034 -0.000206 0.000022
4 C 1.053313 -2.986522 -0.241961 -0.001678 -0.002002 0.002814
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 8930.3 date: Fri Sep 15 11:41:53 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8927.8
Time prior to 1st pass: 8927.8
Resetting Diis
Total DFT energy = -578.048455336184
One electron energy = -1102.667271782175
Coulomb energy = 415.182120806004
Exchange-Corr. energy = -46.664028311307
Nuclear repulsion energy = 156.100723951294
Numeric. integr. density = 40.999991344391
Total iterative time = 67.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000039 -0.000061 -0.000010
2 C -0.082979 -0.565702 -0.966048 0.000108 -0.000554 0.000863
3 Cl 0.929997 1.842013 1.396149 -0.000047 0.000159 -0.000027
4 C 1.053313 -2.986522 -0.261961 0.001658 0.001892 -0.002780
5 H 0.074793 -4.204881 1.060843 0.000000 0.000000 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 9072.9 date: Fri Sep 15 11:44:16 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9070.4
Time prior to 1st pass: 9070.4
Resetting Diis
Total DFT energy = -578.048463150092
One electron energy = -1102.681575060561
Coulomb energy = 415.190247684933
Exchange-Corr. energy = -46.665165217651
Nuclear repulsion energy = 156.108029443187
Numeric. integr. density = 40.999990906970
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000023 -0.000073 -0.000004
2 C -0.082979 -0.565702 -0.966048 0.000126 0.000133 -0.000043
3 Cl 0.929997 1.842013 1.396149 -0.000007 -0.000021 -0.000000
4 C 1.053313 -2.986522 -0.251961 -0.001232 -0.000819 0.001045
5 H 0.084793 -4.204881 1.060843 0.001187 0.000839 -0.001101
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 9215.1 date: Fri Sep 15 11:46:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9212.5
Time prior to 1st pass: 9212.5
Resetting Diis
Total DFT energy = -578.048462681775
One electron energy = -1102.660612443116
Coulomb energy = 415.179863385921
Exchange-Corr. energy = -46.663421142150
Nuclear repulsion energy = 156.095707517571
Numeric. integr. density = 40.999991008713
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000057 -0.000072 0.000021
2 C -0.082979 -0.565702 -0.966048 -0.000029 -0.000015 0.000131
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000030 -0.000008
4 C 1.053313 -2.986522 -0.251961 0.001242 0.000748 -0.001024
5 H 0.064793 -4.204881 1.060843 -0.001226 -0.000834 0.001090
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 9357.5 date: Fri Sep 15 11:49:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9354.9
Time prior to 1st pass: 9354.9
Resetting Diis
Total DFT energy = -578.048461308956
One electron energy = -1102.706031834540
Coulomb energy = 415.202445036011
Exchange-Corr. energy = -46.665427131335
Nuclear repulsion energy = 156.120552620908
Numeric. integr. density = 40.999991090918
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000059 -0.000062 0.000002
2 C -0.082979 -0.565702 -0.966048 -0.000081 -0.000064 0.000239
3 Cl 0.929997 1.842013 1.396149 -0.000006 -0.000014 -0.000005
4 C 1.053313 -2.986522 -0.251961 -0.000770 -0.001520 0.001251
5 H 0.074793 -4.194881 1.060843 0.000827 0.001551 -0.001389
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 9500.2 date: Fri Sep 15 11:51:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9497.6
Time prior to 1st pass: 9497.6
Resetting Diis
Total DFT energy = -578.048461042630
One electron energy = -1102.636269074436
Coulomb energy = 415.167721519662
Exchange-Corr. energy = -46.663162501689
Nuclear repulsion energy = 156.083249013833
Numeric. integr. density = 40.999990792027
Total iterative time = 66.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000025 -0.000083 0.000014
2 C -0.082979 -0.565702 -0.966048 0.000177 0.000183 -0.000143
3 Cl 0.929997 1.842013 1.396149 -0.000010 -0.000036 -0.000003
4 C 1.053313 -2.986522 -0.251961 0.000760 0.001447 -0.001215
5 H 0.074793 -4.214881 1.060843 -0.000846 -0.001549 0.001363
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 9642.2 date: Fri Sep 15 11:53:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9639.5
Time prior to 1st pass: 9639.5
Resetting Diis
Total DFT energy = -578.048461100945
One electron energy = -1102.647975428060
Coulomb energy = 415.173231178083
Exchange-Corr. energy = -46.663101345417
Nuclear repulsion energy = 156.089384494449
Numeric. integr. density = 40.999991115233
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000036 -0.000078 0.000010
2 C -0.082979 -0.565702 -0.966048 0.000084 0.000076 0.000026
3 Cl 0.929997 1.842013 1.396149 -0.000007 -0.000015 -0.000003
4 C 1.053313 -2.986522 -0.251961 0.001057 0.001259 -0.001544
5 H 0.074793 -4.204881 1.070843 -0.001102 -0.001364 0.001562
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 9784.5 date: Fri Sep 15 11:56:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9781.8
Time prior to 1st pass: 9781.9
Resetting Diis
Total DFT energy = -578.048461167939
One electron energy = -1102.694277618059
Coulomb energy = 415.196916110134
Exchange-Corr. energy = -46.665489967860
Nuclear repulsion energy = 156.114390307846
Numeric. integr. density = 40.999990777965
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000049 -0.000067 0.000006
2 C -0.082979 -0.565702 -0.966048 0.000013 0.000045 0.000068
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000034 -0.000005
4 C 1.053313 -2.986522 -0.251961 -0.001073 -0.001356 0.001566
5 H 0.074793 -4.204881 1.050843 0.001089 0.001387 -0.001572
6 H 3.006237 -3.376853 -0.684392 0.000000 0.000000 0.000000
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 9927.0 date: Fri Sep 15 11:58:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9924.3
Time prior to 1st pass: 9924.3
Resetting Diis
Total DFT energy = -578.048451596878
One electron energy = -1102.632864587845
Coulomb energy = 415.165628283472
Exchange-Corr. energy = -46.662507843640
Nuclear repulsion energy = 156.081292551135
Numeric. integr. density = 40.999990769578
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000039 -0.000043 0.000003
2 C -0.082979 -0.565702 -0.966048 -0.000009 0.000049 0.000069
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000025 -0.000005
4 C 1.053313 -2.986522 -0.251961 -0.003232 0.000552 0.000744
5 H 0.074793 -4.204881 1.060843 -0.000087 0.000033 0.000002
6 H 3.016237 -3.376853 -0.684392 0.003383 -0.000644 -0.000759
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 10069.3 date: Fri Sep 15 12:00:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10066.5
Time prior to 1st pass: 10066.5
Resetting Diis
Total DFT energy = -578.048451785697
One electron energy = -1102.709586419375
Coulomb energy = 415.204620481271
Exchange-Corr. energy = -46.666095343806
Nuclear repulsion energy = 156.122609496213
Numeric. integr. density = 40.999991107421
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000050 -0.000101 0.000011
2 C -0.082979 -0.565702 -0.966048 0.000106 0.000075 0.000030
3 Cl 0.929997 1.842013 1.396149 -0.000007 -0.000024 -0.000002
4 C 1.053313 -2.986522 -0.251961 0.003343 -0.000647 -0.000766
5 H 0.074793 -4.204881 1.060843 0.000046 -0.000043 0.000004
6 H 2.996237 -3.376853 -0.684392 -0.003435 0.000648 0.000771
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 10211.4 date: Fri Sep 15 12:03:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10208.7
Time prior to 1st pass: 10208.7
Resetting Diis
Total DFT energy = -578.048466560167
One electron energy = -1102.690674448565
Coulomb energy = 415.194917599706
Exchange-Corr. energy = -46.664693566622
Nuclear repulsion energy = 156.111983855314
Numeric. integr. density = 40.999990916082
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000038 -0.000116 0.000024
2 C -0.082979 -0.565702 -0.966048 0.000313 0.000054 -0.000014
3 Cl 0.929997 1.842013 1.396149 -0.000013 -0.000017 -0.000002
4 C 1.053313 -2.986522 -0.251961 0.000528 -0.000598 0.000047
5 H 0.074793 -4.204881 1.060843 -0.000175 0.000061 0.000030
6 H 3.006237 -3.366853 -0.684392 -0.000619 0.000522 -0.000038
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 10354.1 date: Fri Sep 15 12:05:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10351.4
Time prior to 1st pass: 10351.4
Resetting Diis
Total DFT energy = -578.048466112664
One electron energy = -1102.651497024913
Coulomb energy = 415.175184769322
Exchange-Corr. energy = -46.663888406919
Nuclear repulsion energy = 156.091734549847
Numeric. integr. density = 40.999990945585
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000038 -0.000028 -0.000006
2 C -0.082979 -0.565702 -0.966048 -0.000216 0.000061 0.000100
3 Cl 0.929997 1.842013 1.396149 -0.000004 -0.000032 -0.000007
4 C 1.053313 -2.986522 -0.251961 -0.000531 0.000551 -0.000039
5 H 0.074793 -4.204881 1.060843 0.000137 -0.000071 -0.000026
6 H 3.006237 -3.386853 -0.684392 0.000669 -0.000552 0.000020
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 10496.5 date: Fri Sep 15 12:08:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10493.8
Time prior to 1st pass: 10493.8
Resetting Diis
Total DFT energy = -578.048467208557
One electron energy = -1102.678841431709
Coulomb energy = 415.188614684223
Exchange-Corr. energy = -46.664671299134
Nuclear repulsion energy = 156.106430838064
Numeric. integr. density = 40.999990944191
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000046 -0.000055 0.000014
2 C -0.082979 -0.565702 -0.966048 -0.000028 0.000064 0.000076
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000014 0.000001
4 C 1.053313 -2.986522 -0.251961 0.000697 0.000020 -0.000444
5 H 0.074793 -4.204881 1.060843 0.000143 -0.000047 0.000004
6 H 3.006237 -3.376853 -0.674392 -0.000740 -0.000041 0.000388
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 10638.9 date: Fri Sep 15 12:10:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10636.2
Time prior to 1st pass: 10636.2
Resetting Diis
Total DFT energy = -578.048466961141
One electron energy = -1102.663283821659
Coulomb energy = 415.181465920231
Exchange-Corr. energy = -46.663911174231
Nuclear repulsion energy = 156.097262114518
Numeric. integr. density = 40.999990923039
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000032 -0.000089 0.000004
2 C -0.082979 -0.565702 -0.966048 0.000124 0.000052 0.000012
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000036 -0.000009
4 C 1.053313 -2.986522 -0.251961 -0.000699 -0.000074 0.000458
5 H 0.074793 -4.204881 1.060843 -0.000180 0.000038 0.000002
6 H 3.006237 -3.376853 -0.694392 0.000789 0.000017 -0.000413
7 H -3.676532 1.293906 -1.466390 0.000000 0.000000 0.000000
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 10781.2 date: Fri Sep 15 12:12:44 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10778.6
Time prior to 1st pass: 10778.6
Resetting Diis
Total DFT energy = -578.048464405007
One electron energy = -1102.698665571571
Coulomb energy = 415.198502499260
Exchange-Corr. energy = -46.664963071973
Nuclear repulsion energy = 156.116661739276
Numeric. integr. density = 40.999990812186
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000840 0.000789 -0.000186
2 C -0.082979 -0.565702 -0.966048 -0.000076 0.000381 -0.000042
3 Cl 0.929997 1.842013 1.396149 0.000004 -0.000025 0.000001
4 C 1.053313 -2.986522 -0.251961 -0.000061 -0.000040 0.000015
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000005 0.000001
6 H 3.006237 -3.376853 -0.684392 0.000015 0.000004 -0.000014
7 H -3.666532 1.293906 -1.466390 0.000900 -0.000971 0.000221
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 10924.1 date: Fri Sep 15 12:15:07 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 10921.3
Time prior to 1st pass: 10921.3
Resetting Diis
Total DFT energy = -578.048464476594
One electron energy = -1102.643556938399
Coulomb energy = 415.171625525581
Exchange-Corr. energy = -46.663621219228
Nuclear repulsion energy = 156.087088155452
Numeric. integr. density = 40.999991119049
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000771 -0.000932 0.000203
2 C -0.082979 -0.565702 -0.966048 0.000169 -0.000263 0.000128
3 Cl 0.929997 1.842013 1.396149 -0.000019 -0.000025 -0.000009
4 C 1.053313 -2.986522 -0.251961 0.000068 -0.000016 -0.000009
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000005 0.000004
6 H 3.006237 -3.376853 -0.684392 0.000028 -0.000027 -0.000001
7 H -3.686532 1.293906 -1.466390 -0.000906 0.000975 -0.000221
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 11066.9 date: Fri Sep 15 12:17:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11064.0
Time prior to 1st pass: 11064.0
Resetting Diis
Total DFT energy = -578.048453554167
One electron energy = -1102.641522745725
Coulomb energy = 415.170661144921
Exchange-Corr. energy = -46.662733636957
Nuclear repulsion energy = 156.085141683594
Numeric. integr. density = 40.999990719742
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000849 -0.002871 0.000542
2 C -0.082979 -0.565702 -0.966048 0.000026 0.000075 0.000031
3 Cl 0.929997 1.842013 1.396149 -0.000012 -0.000015 -0.000004
4 C 1.053313 -2.986522 -0.251961 0.000009 -0.000027 -0.000000
5 H 0.074793 -4.204881 1.060843 -0.000023 -0.000005 0.000001
6 H 3.006237 -3.376853 -0.684392 0.000023 -0.000009 -0.000005
7 H -3.676532 1.303906 -1.466390 -0.000959 0.003008 -0.000573
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 11209.6 date: Fri Sep 15 12:19:53 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11206.7
Time prior to 1st pass: 11206.7
Resetting Diis
Total DFT energy = -578.048453580077
One electron energy = -1102.700851925375
Coulomb energy = 415.199537400296
Exchange-Corr. energy = -46.665864092291
Nuclear repulsion energy = 156.118725037293
Numeric. integr. density = 40.999991188081
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000969 0.002788 -0.000547
2 C -0.082979 -0.565702 -0.966048 0.000068 0.000050 0.000066
3 Cl 0.929997 1.842013 1.396149 -0.000001 -0.000035 -0.000004
4 C 1.053313 -2.986522 -0.251961 0.000004 -0.000039 0.000006
5 H 0.074793 -4.204881 1.060843 -0.000018 -0.000006 0.000005
6 H 3.006237 -3.376853 -0.684392 0.000023 -0.000014 -0.000011
7 H -3.676532 1.283906 -1.466390 0.000993 -0.003061 0.000591
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 11352.4 date: Fri Sep 15 12:22:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11349.4
Time prior to 1st pass: 11349.5
Resetting Diis
Total DFT energy = -578.048465959563
One electron energy = -1102.683626479267
Coulomb energy = 415.190990425083
Exchange-Corr. energy = -46.664646836980
Nuclear repulsion energy = 156.108816931602
Numeric. integr. density = 40.999990972012
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000229 0.000455 -0.000592
2 C -0.082979 -0.565702 -0.966048 0.000043 0.000057 0.000024
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000021 -0.000006
4 C 1.053313 -2.986522 -0.251961 -0.000001 -0.000024 0.000012
5 H 0.074793 -4.204881 1.060843 -0.000018 -0.000008 0.000004
6 H 3.006237 -3.376853 -0.684392 0.000019 -0.000010 -0.000006
7 H -3.676532 1.293906 -1.456390 0.000220 -0.000575 0.000600
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 11495.1 date: Fri Sep 15 12:24:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11492.2
Time prior to 1st pass: 11492.2
Resetting Diis
Total DFT energy = -578.048465966789
One electron energy = -1102.658508428601
Coulomb energy = 415.179097716908
Exchange-Corr. energy = -46.663935110888
Nuclear repulsion energy = 156.094879855792
Numeric. integr. density = 40.999990887329
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000156 -0.000608 0.000618
2 C -0.082979 -0.565702 -0.966048 0.000052 0.000056 0.000060
3 Cl 0.929997 1.842013 1.396149 -0.000007 -0.000029 -0.000002
4 C 1.053313 -2.986522 -0.251961 0.000007 -0.000029 -0.000007
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000002 0.000001
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000012 -0.000010
7 H -3.676532 1.293906 -1.476390 -0.000221 0.000587 -0.000607
8 H -3.695471 -1.181731 0.781654 0.000000 0.000000 0.000000
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 11637.7 date: Fri Sep 15 12:27:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11634.8
Time prior to 1st pass: 11634.8
Resetting Diis
Total DFT energy = -578.048464250146
One electron energy = -1102.700326460877
Coulomb energy = 415.199135390207
Exchange-Corr. energy = -46.664954476853
Nuclear repulsion energy = 156.117681297376
Numeric. integr. density = 40.999990960992
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000845 -0.000349 0.000860
2 C -0.082979 -0.565702 -0.966048 -0.000110 -0.000055 0.000369
3 Cl 0.929997 1.842013 1.396149 0.000008 -0.000015 -0.000001
4 C 1.053313 -2.986522 -0.251961 0.000019 -0.000043 0.000006
5 H 0.074793 -4.204881 1.060843 -0.000018 0.000003 -0.000001
6 H 3.006237 -3.376853 -0.684392 0.000023 -0.000010 -0.000011
7 H -3.676532 1.293906 -1.466390 0.000041 0.000026 -0.000111
8 H -3.685471 -1.181731 0.781654 0.000927 0.000346 -0.000945
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 11779.9 date: Fri Sep 15 12:29:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11777.0
Time prior to 1st pass: 11777.0
Resetting Diis
Total DFT energy = -578.048464400711
One electron energy = -1102.641902886592
Coulomb energy = 415.170993756098
Exchange-Corr. energy = -46.663629642419
Nuclear repulsion energy = 156.086074372202
Numeric. integr. density = 40.999990918555
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000776 0.000203 -0.000837
2 C -0.082979 -0.565702 -0.966048 0.000202 0.000170 -0.000279
3 Cl 0.929997 1.842013 1.396149 -0.000024 -0.000036 -0.000008
4 C 1.053313 -2.986522 -0.251961 -0.000012 -0.000012 -0.000000
5 H 0.074793 -4.204881 1.060843 -0.000020 -0.000013 0.000006
6 H 3.006237 -3.376853 -0.684392 0.000018 -0.000012 -0.000005
7 H -3.676532 1.293906 -1.466390 -0.000037 -0.000022 0.000110
8 H -3.705471 -1.181731 0.781654 -0.000917 -0.000280 0.000973
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 11922.6 date: Fri Sep 15 12:31:46 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 11919.7
Time prior to 1st pass: 11919.7
Resetting Diis
Total DFT energy = -578.048465055073
One electron energy = -1102.683797438482
Coulomb energy = 415.191138182280
Exchange-Corr. energy = -46.664788210571
Nuclear repulsion energy = 156.108982411700
Numeric. integr. density = 40.999991060009
Total iterative time = 67.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000315 -0.000788 0.000730
2 C -0.082979 -0.565702 -0.966048 0.000033 0.000044 0.000042
3 Cl 0.929997 1.842013 1.396149 -0.000006 -0.000027 -0.000000
4 C 1.053313 -2.986522 -0.251961 0.000009 -0.000023 -0.000008
5 H 0.074793 -4.204881 1.060843 -0.000018 -0.000004 0.000004
6 H 3.006237 -3.376853 -0.684392 0.000019 -0.000012 -0.000008
7 H -3.676532 1.293906 -1.466390 -0.000116 -0.000070 0.000259
8 H -3.695471 -1.171731 0.781654 0.000321 0.000757 -0.000775
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 12065.3 date: Fri Sep 15 12:34:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12062.3
Time prior to 1st pass: 12062.3
Resetting Diis
Total DFT energy = -578.048465609534
One electron energy = -1102.658349459465
Coulomb energy = 415.178953847338
Exchange-Corr. energy = -46.663794475056
Nuclear repulsion energy = 156.094724477649
Numeric. integr. density = 40.999990870137
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000239 0.000653 -0.000714
2 C -0.082979 -0.565702 -0.966048 0.000062 0.000071 0.000043
3 Cl 0.929997 1.842013 1.396149 -0.000009 -0.000024 -0.000009
4 C 1.053313 -2.986522 -0.251961 -0.000002 -0.000031 0.000013
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000005 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000011 -0.000007
7 H -3.676532 1.293906 -1.466390 0.000118 0.000073 -0.000257
8 H -3.695471 -1.191731 0.781654 -0.000306 -0.000700 0.000808
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 12208.1 date: Fri Sep 15 12:36:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12205.2
Time prior to 1st pass: 12205.2
Resetting Diis
Total DFT energy = -578.048454326314
One electron energy = -1102.643938879007
Coulomb energy = 415.171912860879
Exchange-Corr. energy = -46.662783428647
Nuclear repulsion energy = 156.086355120461
Numeric. integr. density = 40.999990954022
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000826 0.000644 -0.002625
2 C -0.082979 -0.565702 -0.966048 0.000040 0.000052 0.000051
3 Cl 0.929997 1.842013 1.396149 -0.000008 -0.000021 0.000009
4 C 1.053313 -2.986522 -0.251961 0.000004 -0.000034 0.000008
5 H 0.074793 -4.204881 1.060843 -0.000015 -0.000009 0.000003
6 H 3.006237 -3.376853 -0.684392 0.000020 -0.000012 -0.000006
7 H -3.676532 1.293906 -1.466390 0.000016 0.000011 -0.000051
8 H -3.695471 -1.181731 0.791654 -0.000938 -0.000748 0.002845
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 12350.6 date: Fri Sep 15 12:38:54 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12347.7
Time prior to 1st pass: 12347.7
Resetting Diis
Total DFT energy = -578.048454637073
One electron energy = -1102.698411213725
Coulomb energy = 415.198274139105
Exchange-Corr. energy = -46.665813285085
Nuclear repulsion energy = 156.117495722633
Numeric. integr. density = 40.999990934150
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000946 -0.000814 0.002697
2 C -0.082979 -0.565702 -0.966048 0.000055 0.000074 0.000043
3 Cl 0.929997 1.842013 1.396149 -0.000006 -0.000029 -0.000017
4 C 1.053313 -2.986522 -0.251961 0.000008 -0.000031 -0.000002
5 H 0.074793 -4.204881 1.060843 -0.000025 -0.000001 0.000003
6 H 3.006237 -3.376853 -0.684392 0.000024 -0.000009 -0.000011
7 H -3.676532 1.293906 -1.466390 -0.000012 -0.000005 0.000050
8 H -3.695471 -1.181731 0.771654 0.000984 0.000836 -0.002866
9 H -3.581829 -1.896837 -2.488592 0.000000 0.000000 0.000000
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 12492.8 date: Fri Sep 15 12:41:16 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12489.9
Time prior to 1st pass: 12489.9
Resetting Diis
Total DFT energy = -578.048464938842
One electron energy = -1102.694934678315
Coulomb energy = 415.197069385385
Exchange-Corr. energy = -46.664879408133
Nuclear repulsion energy = 156.114279762222
Numeric. integr. density = 40.999990838927
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000772 -0.000591 -0.000563
2 C -0.082979 -0.565702 -0.966048 -0.000038 -0.000138 -0.000183
3 Cl 0.929997 1.842013 1.396149 -0.000065 -0.000047 -0.000030
4 C 1.053313 -2.986522 -0.251961 0.000009 -0.000030 0.000004
5 H 0.074793 -4.204881 1.060843 -0.000020 -0.000003 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000011 -0.000007
7 H -3.676532 1.293906 -1.466390 0.000034 0.000066 0.000094
8 H -3.695471 -1.181731 0.781654 0.000041 0.000121 0.000092
9 H -3.571829 -1.896837 -2.488592 0.000788 0.000620 0.000616
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 12635.3 date: Fri Sep 15 12:43:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12632.5
Time prior to 1st pass: 12632.5
Resetting Diis
Total DFT energy = -578.048464983672
One electron energy = -1102.647272310621
Coulomb energy = 415.173054349593
Exchange-Corr. energy = -46.663704328625
Nuclear repulsion energy = 156.089457305982
Numeric. integr. density = 40.999991045857
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000704 0.000447 0.000581
2 C -0.082979 -0.565702 -0.966048 0.000131 0.000252 0.000268
3 Cl 0.929997 1.842013 1.396149 0.000047 -0.000005 0.000019
4 C 1.053313 -2.986522 -0.251961 -0.000003 -0.000024 0.000001
5 H 0.074793 -4.204881 1.060843 -0.000018 -0.000006 0.000005
6 H 3.006237 -3.376853 -0.684392 0.000020 -0.000011 -0.000009
7 H -3.676532 1.293906 -1.466390 -0.000031 -0.000062 -0.000093
8 H -3.695471 -1.181731 0.781654 -0.000026 -0.000056 -0.000059
9 H -3.591829 -1.896837 -2.488592 -0.000805 -0.000550 -0.000677
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 12777.6 date: Fri Sep 15 12:46:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12774.8
Time prior to 1st pass: 12774.8
Resetting Diis
Total DFT energy = -578.048460093187
One electron energy = -1102.694229460032
Coulomb energy = 415.196607928725
Exchange-Corr. energy = -46.665392011206
Nuclear repulsion energy = 156.114553449326
Numeric. integr. density = 40.999991121189
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000572 -0.001670 -0.001237
2 C -0.082979 -0.565702 -0.966048 0.000046 0.000050 0.000052
3 Cl 0.929997 1.842013 1.396149 -0.000015 -0.000016 -0.000006
4 C 1.053313 -2.986522 -0.251961 0.000011 -0.000035 0.000008
5 H 0.074793 -4.204881 1.060843 -0.000021 -0.000004 0.000003
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000010 -0.000008
7 H -3.676532 1.293906 -1.466390 -0.000095 -0.000161 -0.000209
8 H -3.695471 -1.181731 0.781654 0.000051 0.000098 0.000088
9 H -3.581829 -1.886837 -2.488592 0.000585 0.001732 0.001341
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 12920.1 date: Fri Sep 15 12:48:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 12917.3
Time prior to 1st pass: 12917.4
Resetting Diis
Total DFT energy = -578.048460705038
One electron energy = -1102.648025165305
Coulomb energy = 415.173537898697
Exchange-Corr. energy = -46.663197510189
Nuclear repulsion energy = 156.089224071759
Numeric. integr. density = 40.999990770698
Total iterative time = 66.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000477 0.001516 0.001224
2 C -0.082979 -0.565702 -0.966048 0.000049 0.000071 0.000041
3 Cl 0.929997 1.842013 1.396149 0.000000 -0.000034 -0.000002
4 C 1.053313 -2.986522 -0.251961 -0.000001 -0.000026 -0.000002
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000006 0.000003
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000011 -0.000008
7 H -3.676532 1.293906 -1.466390 0.000098 0.000164 0.000207
8 H -3.695471 -1.181731 0.781654 -0.000036 -0.000033 -0.000053
9 H -3.581829 -1.906837 -2.488592 -0.000587 -0.001655 -0.001378
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 13062.3 date: Fri Sep 15 12:50:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13059.6
Time prior to 1st pass: 13059.6
Resetting Diis
Total DFT energy = -578.048459346285
One electron energy = -1102.699506702337
Coulomb energy = 415.199149387299
Exchange-Corr. energy = -46.665511482641
Nuclear repulsion energy = 156.117409451395
Numeric. integr. density = 40.999990807017
Total iterative time = 67.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000627 -0.001317 -0.001838
2 C -0.082979 -0.565702 -0.966048 0.000043 0.000065 0.000029
3 Cl 0.929997 1.842013 1.396149 -0.000010 -0.000022 0.000011
4 C 1.053313 -2.986522 -0.251961 0.000006 -0.000034 0.000009
5 H 0.074793 -4.204881 1.060843 -0.000021 -0.000005 -0.000000
6 H 3.006237 -3.376853 -0.684392 0.000022 -0.000009 -0.000009
7 H -3.676532 1.293906 -1.466390 0.000037 0.000051 0.000054
8 H -3.695471 -1.181731 0.781654 -0.000086 -0.000154 -0.000163
9 H -3.581829 -1.896837 -2.478592 0.000648 0.001410 0.001937
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 13204.9 date: Fri Sep 15 12:53:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13202.1
Time prior to 1st pass: 13202.1
Resetting Diis
Total DFT energy = -578.048458773871
One electron energy = -1102.642776300193
Coulomb energy = 415.171007691817
Exchange-Corr. energy = -46.663079523846
Nuclear repulsion energy = 156.086389358351
Numeric. integr. density = 40.999991105377
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000527 0.001139 0.001835
2 C -0.082979 -0.565702 -0.966048 0.000051 0.000059 0.000065
3 Cl 0.929997 1.842013 1.396149 -0.000005 -0.000028 -0.000020
4 C 1.053313 -2.986522 -0.251961 0.000004 -0.000028 -0.000003
5 H 0.074793 -4.204881 1.060843 -0.000019 -0.000005 0.000006
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000012 -0.000008
7 H -3.676532 1.293906 -1.466390 -0.000033 -0.000044 -0.000054
8 H -3.695471 -1.181731 0.781654 0.000101 0.000216 0.000195
9 H -3.581829 -1.896837 -2.498592 -0.000646 -0.001310 -0.001983
10 H 0.717618 0.165542 -2.709406 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 13347.3 date: Fri Sep 15 12:55:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13344.5
Time prior to 1st pass: 13344.6
Resetting Diis
Total DFT energy = -578.048463552613
One electron energy = -1102.655873317159
Coulomb energy = 415.178015807993
Exchange-Corr. energy = -46.663580485831
Nuclear repulsion energy = 156.092974442384
Numeric. integr. density = 40.999990915038
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000162 -0.000181 0.000290
2 C -0.082979 -0.565702 -0.966048 -0.000918 -0.000291 0.001011
3 Cl 0.929997 1.842013 1.396149 0.000010 -0.000057 -0.000122
4 C 1.053313 -2.986522 -0.251961 0.000080 0.000024 -0.000110
5 H 0.074793 -4.204881 1.060843 -0.000023 0.000019 0.000000
6 H 3.006237 -3.376853 -0.684392 0.000024 -0.000020 -0.000012
7 H -3.676532 1.293906 -1.466390 0.000013 0.000006 -0.000001
8 H -3.695471 -1.181731 0.781654 -0.000055 0.000032 0.000009
9 H -3.581829 -1.896837 -2.488592 0.000004 0.000031 -0.000037
10 H 0.727618 0.165542 -2.709406 0.001028 0.000437 -0.001028
atom: 10 xyz: 1(-) wall time: 13489.7 date: Fri Sep 15 12:57:53 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13487.0
Time prior to 1st pass: 13487.0
Resetting Diis
Total DFT energy = -578.048463928976
One electron energy = -1102.686298225255
Coulomb energy = 415.192093100465
Exchange-Corr. energy = -46.665004143884
Nuclear repulsion energy = 156.110745339697
Numeric. integr. density = 40.999990972176
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 0.000088 0.000038 -0.000275
2 C -0.082979 -0.565702 -0.966048 0.001005 0.000413 -0.000932
3 Cl 0.929997 1.842013 1.396149 -0.000025 0.000006 0.000114
4 C 1.053313 -2.986522 -0.251961 -0.000073 -0.000080 0.000116
5 H 0.074793 -4.204881 1.060843 -0.000015 -0.000030 0.000005
6 H 3.006237 -3.376853 -0.684392 0.000018 -0.000002 -0.000004
7 H -3.676532 1.293906 -1.466390 -0.000010 -0.000002 0.000001
8 H -3.695471 -1.181731 0.781654 0.000070 0.000032 0.000025
9 H -3.581829 -1.896837 -2.488592 -0.000018 0.000036 -0.000027
10 H 0.707618 0.165542 -2.709406 -0.001039 -0.000412 0.000976
atom: 10 xyz: 2(+) wall time: 13631.9 date: Fri Sep 15 13:00:15 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13629.2
Time prior to 1st pass: 13629.2
Resetting Diis
Total DFT energy = -578.048463720634
One electron energy = -1102.661277752549
Coulomb energy = 415.180727152947
Exchange-Corr. energy = -46.663656169683
Nuclear repulsion energy = 156.095743048650
Numeric. integr. density = 40.999990953313
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000032 -0.000064 0.000002
2 C -0.082979 -0.565702 -0.966048 -0.000310 -0.000742 0.000985
3 Cl 0.929997 1.842013 1.396149 0.000008 -0.000060 -0.000248
4 C 1.053313 -2.986522 -0.251961 -0.000115 -0.000166 0.000248
5 H 0.074793 -4.204881 1.060843 0.000010 -0.000036 0.000022
6 H 3.006237 -3.376853 -0.684392 0.000020 -0.000004 -0.000019
7 H -3.676532 1.293906 -1.466390 -0.000002 0.000006 -0.000006
8 H -3.695471 -1.181731 0.781654 0.000012 0.000040 0.000014
9 H -3.581829 -1.896837 -2.488592 -0.000008 0.000036 -0.000029
10 H 0.717618 0.175542 -2.709406 0.000415 0.000991 -0.000969
atom: 10 xyz: 2(-) wall time: 13774.3 date: Fri Sep 15 13:02:37 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13771.6
Time prior to 1st pass: 13771.6
Resetting Diis
Total DFT energy = -578.048464451507
One electron energy = -1102.680893280432
Coulomb energy = 415.189383439772
Exchange-Corr. energy = -46.664928102460
Nuclear repulsion energy = 156.107973491613
Numeric. integr. density = 40.999990911559
Total iterative time = 66.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000047 -0.000081 0.000015
2 C -0.082979 -0.565702 -0.966048 0.000407 0.000851 -0.000902
3 Cl 0.929997 1.842013 1.396149 -0.000024 0.000010 0.000240
4 C 1.053313 -2.986522 -0.251961 0.000122 0.000111 -0.000244
5 H 0.074793 -4.204881 1.060843 -0.000049 0.000026 -0.000018
6 H 3.006237 -3.376853 -0.684392 0.000021 -0.000018 0.000004
7 H -3.676532 1.293906 -1.466390 0.000005 -0.000001 0.000006
8 H -3.695471 -1.181731 0.781654 0.000002 0.000024 0.000020
9 H -3.581829 -1.896837 -2.488592 -0.000006 0.000032 -0.000035
10 H 0.717618 0.155542 -2.709406 -0.000433 -0.000955 0.000915
atom: 10 xyz: 3(+) wall time: 13916.4 date: Fri Sep 15 13:05:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 13913.8
Time prior to 1st pass: 13913.8
Resetting Diis
Total DFT energy = -578.048455890605
One electron energy = -1102.715519424788
Coulomb energy = 415.206507082340
Exchange-Corr. energy = -46.665904221757
Nuclear repulsion energy = 156.126460673599
Numeric. integr. density = 40.999991139727
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7566 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000031 -0.000075 0.000055
2 C -0.082979 -0.565702 -0.966048 0.001048 0.001049 -0.002514
3 Cl 0.929997 1.842013 1.396149 -0.000007 -0.000094 -0.000208
4 C 1.053313 -2.986522 -0.251961 0.000036 0.000020 -0.000042
5 H 0.074793 -4.204881 1.060843 -0.000030 -0.000003 0.000011
6 H 3.006237 -3.376853 -0.684392 0.000019 -0.000014 -0.000004
7 H -3.676532 1.293906 -1.466390 0.000004 -0.000002 0.000002
8 H -3.695471 -1.181731 0.781654 -0.000005 0.000033 0.000029
9 H -3.581829 -1.896837 -2.488592 0.000001 0.000036 -0.000030
10 H 0.717618 0.165542 -2.699406 -0.001034 -0.000950 0.002701
atom: 10 xyz: 3(-) wall time: 14058.7 date: Fri Sep 15 13:07:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 14056.1
Time prior to 1st pass: 14056.1
Resetting Diis
Total DFT energy = -578.048454152663
One electron energy = -1102.626890075118
Coulomb energy = 415.163712674918
Exchange-Corr. energy = -46.662693157509
Nuclear repulsion energy = 156.077416405046
Numeric. integr. density = 40.999990749723
Total iterative time = 67.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.942879 -0.578051 -1.037656 -0.000034 -0.000067 -0.000036
2 C -0.082979 -0.565702 -0.966048 -0.000912 -0.000890 0.002535
3 Cl 0.929997 1.842013 1.396149 -0.000012 0.000035 0.000195
4 C 1.053313 -2.986522 -0.251961 -0.000033 -0.000064 0.000044
5 H 0.074793 -4.204881 1.060843 -0.000009 -0.000012 -0.000003
6 H 3.006237 -3.376853 -0.684392 0.000023 -0.000010 -0.000011
7 H -3.676532 1.293906 -1.466390 -0.000001 0.000003 -0.000000
8 H -3.695471 -1.181731 0.781654 0.000017 0.000031 0.000006
9 H -3.581829 -1.896837 -2.488592 -0.000017 0.000031 -0.000034
10 H 0.717618 0.165542 -2.719406 0.000979 0.000942 -0.002695
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4896 -0.0127 -0.0075 -0.2130 0.0018 0.0031 -0.0108 -0.0056
2 -0.0127 0.6007 -0.0039 0.0034 -0.0746 0.0112 -0.0226 -0.0086
3 -0.0075 -0.0039 0.5912 0.0070 0.0113 -0.0767 -0.0247 -0.0116
4 -0.2130 0.0034 0.0070 0.4996 -0.0382 -0.0818 -0.0343 -0.0135
5 0.0018 -0.0746 0.0113 -0.0382 0.3985 -0.1677 0.0011 -0.0357
6 0.0031 0.0112 -0.0767 -0.0818 -0.1677 0.4704 -0.0055 -0.0261
7 -0.0108 -0.0226 -0.0247 -0.0343 0.0011 -0.0055 0.0403 0.0235
8 -0.0056 -0.0086 -0.0116 -0.0135 -0.0357 -0.0261 0.0235 0.0848
9 -0.0056 -0.0102 -0.0107 -0.0114 -0.0057 -0.0590 0.0263 0.0595
10 -0.0192 0.0336 -0.0096 -0.1201 0.0621 -0.0078 0.0054 -0.0004
11 0.0078 -0.0005 0.0003 0.0737 -0.1933 0.0739 -0.0025 -0.0414
12 -0.0010 -0.0012 0.0017 -0.0059 0.0622 -0.0812 0.0040 -0.0183
13 0.0017 -0.0001 -0.0013 0.0078 0.0074 -0.0087 0.0001 0.0004
14 -0.0017 0.0010 -0.0006 -0.0129 -0.0124 0.0191 0.0002 0.0011
15 0.0007 -0.0006 0.0002 0.0036 0.0016 -0.0021 0.0000 0.0009
16 0.0005 0.0029 -0.0004 -0.0058 -0.0013 0.0019 -0.0000 -0.0000
17 0.0000 -0.0044 0.0015 0.0264 -0.0003 -0.0057 -0.0005 0.0008
18 -0.0007 0.0017 0.0005 -0.0076 0.0006 0.0032 -0.0000 0.0011
19 -0.0806 0.0860 -0.0195 -0.0123 0.0322 -0.0085 0.0012 0.0000
20 0.0909 -0.2830 0.0544 -0.0021 0.0013 -0.0017 -0.0006 0.0010
21 -0.0192 0.0532 -0.0605 -0.0004 0.0001 -0.0018 -0.0001 0.0004
22 -0.0810 -0.0276 0.0849 -0.0156 -0.0113 0.0324 0.0016 0.0010
23 -0.0277 -0.0720 0.0722 -0.0014 -0.0013 -0.0001 0.0002 -0.0001
24 0.0886 0.0729 -0.2661 -0.0007 -0.0011 0.0004 -0.0001 0.0004
25 -0.0738 -0.0519 -0.0572 -0.0085 -0.0195 -0.0226 -0.0056 -0.0021
26 -0.0524 -0.1593 -0.1230 -0.0002 -0.0010 0.0005 -0.0008 0.0009
27 -0.0577 -0.1228 -0.1836 -0.0004 0.0003 -0.0018 -0.0003 0.0003
28 -0.0125 -0.0110 0.0282 -0.0962 -0.0352 0.0971 0.0017 -0.0032
29 0.0008 0.0008 -0.0006 -0.0359 -0.0796 0.0944 0.0016 -0.0035
30 0.0001 -0.0004 0.0045 0.0980 0.0970 -0.2524 0.0002 -0.0065
9 10 11 12 13 14 15 16
1 -0.0056 -0.0192 0.0078 -0.0010 0.0017 -0.0017 0.0007 0.0005
2 -0.0102 0.0336 -0.0005 -0.0012 -0.0001 0.0010 -0.0006 0.0029
3 -0.0107 -0.0096 0.0003 0.0017 -0.0013 -0.0006 0.0002 -0.0004
4 -0.0114 -0.1201 0.0737 -0.0059 0.0078 -0.0129 0.0036 -0.0058
5 -0.0057 0.0621 -0.1933 0.0622 0.0074 -0.0124 0.0016 -0.0013
6 -0.0590 -0.0078 0.0739 -0.0812 -0.0087 0.0191 -0.0021 0.0019
7 0.0263 0.0054 -0.0025 0.0040 0.0001 0.0002 0.0000 -0.0000
8 0.0595 -0.0004 -0.0414 -0.0183 0.0004 0.0011 0.0009 -0.0000
9 0.0837 0.0042 -0.0197 0.0024 0.0004 -0.0001 0.0001 -0.0001
10 0.0042 0.5832 -0.0624 -0.1667 -0.1237 -0.0765 0.1065 -0.3287
11 -0.0197 -0.0624 0.4561 -0.1951 -0.0783 -0.1484 0.1308 0.0599
12 0.0024 -0.1667 -0.1951 0.2797 0.1035 0.1233 -0.1555 0.0755
13 0.0004 -0.1237 -0.0783 0.1035 0.1206 0.0837 -0.1096 -0.0066
14 -0.0001 -0.0765 -0.1484 0.1233 0.0837 0.1550 -0.1376 0.0038
15 0.0001 0.1065 0.1308 -0.1555 -0.1096 -0.1376 0.1567 -0.0001
16 -0.0001 -0.3287 0.0599 0.0755 -0.0066 0.0038 -0.0001 0.3409
17 0.0002 0.0529 -0.0575 0.0043 -0.0156 0.0066 0.0028 -0.0645
18 0.0005 0.0698 0.0047 -0.0451 0.0162 -0.0043 0.0001 -0.0765
19 0.0005 -0.0065 -0.0012 0.0012 0.0000 0.0000 -0.0002 -0.0006
20 0.0000 0.0003 0.0006 -0.0003 -0.0002 0.0000 -0.0002 -0.0000
21 -0.0002 -0.0004 0.0002 0.0010 0.0000 -0.0003 0.0001 -0.0001
22 0.0004 0.0016 -0.0016 0.0003 0.0001 0.0008 -0.0004 0.0002
23 0.0004 0.0005 0.0004 -0.0010 0.0000 0.0001 0.0002 -0.0001
24 0.0013 -0.0002 -0.0001 0.0005 0.0005 -0.0004 0.0000 -0.0002
25 -0.0025 0.0006 -0.0003 0.0001 -0.0001 0.0001 -0.0002 0.0001
26 -0.0002 0.0006 -0.0004 0.0005 -0.0001 0.0001 0.0000 -0.0000
27 0.0016 0.0001 -0.0003 0.0006 -0.0001 0.0000 -0.0003 0.0000
28 -0.0118 0.0077 0.0052 -0.0113 -0.0004 0.0024 -0.0002 0.0003
29 -0.0244 -0.0119 -0.0139 0.0246 0.0030 -0.0031 0.0020 -0.0000
30 -0.0201 0.0035 0.0042 -0.0043 -0.0010 0.0005 0.0007 -0.0002
17 18 19 20 21 22 23 24
1 0.0000 -0.0007 -0.0806 0.0909 -0.0192 -0.0810 -0.0277 0.0886
2 -0.0044 0.0017 0.0860 -0.2830 0.0532 -0.0276 -0.0720 0.0729
3 0.0015 0.0005 -0.0195 0.0544 -0.0605 0.0849 0.0722 -0.2661
4 0.0264 -0.0076 -0.0123 -0.0021 -0.0004 -0.0156 -0.0014 -0.0007
5 -0.0003 0.0006 0.0322 0.0013 0.0001 -0.0113 -0.0013 -0.0011
6 -0.0057 0.0032 -0.0085 -0.0017 -0.0018 0.0324 -0.0001 0.0004
7 -0.0005 -0.0000 0.0012 -0.0006 -0.0001 0.0016 0.0002 -0.0001
8 0.0008 0.0011 0.0000 0.0010 0.0004 0.0010 -0.0001 0.0004
9 0.0002 0.0005 0.0005 0.0000 -0.0002 0.0004 0.0004 0.0013
10 0.0529 0.0698 -0.0065 0.0003 -0.0004 0.0016 0.0005 -0.0002
11 -0.0575 0.0047 -0.0012 0.0006 0.0002 -0.0016 0.0004 -0.0001
12 0.0043 -0.0451 0.0012 -0.0003 0.0010 0.0003 -0.0010 0.0005
13 -0.0156 0.0162 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0005
14 0.0066 -0.0043 0.0000 0.0000 -0.0003 0.0008 0.0001 -0.0004
15 0.0028 0.0001 -0.0002 -0.0002 0.0001 -0.0004 0.0002 0.0000
16 -0.0645 -0.0765 -0.0006 -0.0000 -0.0001 0.0002 -0.0001 -0.0002
17 0.0537 -0.0029 0.0016 0.0003 0.0001 0.0001 -0.0001 -0.0002
18 -0.0029 0.0400 -0.0007 0.0003 0.0002 -0.0003 -0.0000 0.0002
19 0.0016 -0.0007 0.0903 -0.0975 0.0221 0.0039 -0.0117 0.0014
20 0.0003 0.0003 -0.0975 0.3035 -0.0582 0.0024 -0.0071 0.0008
21 0.0001 0.0002 0.0221 -0.0582 0.0603 -0.0111 0.0258 -0.0050
22 0.0001 -0.0003 0.0039 0.0024 -0.0111 0.0922 0.0313 -0.0960
23 -0.0001 -0.0000 -0.0117 -0.0071 0.0258 0.0313 0.0729 -0.0792
24 -0.0002 0.0002 0.0014 0.0008 -0.0050 -0.0960 -0.0792 0.2855
25 0.0000 0.0001 0.0032 0.0064 0.0093 0.0033 0.0088 0.0076
26 0.0001 0.0000 -0.0097 -0.0163 -0.0208 0.0043 0.0065 0.0071
27 0.0002 -0.0000 0.0035 0.0048 0.0054 -0.0093 -0.0185 -0.0179
28 -0.0009 -0.0004 0.0011 0.0004 -0.0001 -0.0062 -0.0000 -0.0008
29 0.0007 -0.0012 -0.0004 0.0004 -0.0006 0.0005 0.0008 -0.0003
30 -0.0002 0.0003 0.0003 -0.0002 0.0001 -0.0011 0.0001 0.0012
25 26 27 28 29 30
1 -0.0738 -0.0524 -0.0577 -0.0125 0.0008 0.0001
2 -0.0519 -0.1593 -0.1228 -0.0110 0.0008 -0.0004
3 -0.0572 -0.1230 -0.1836 0.0282 -0.0006 0.0045
4 -0.0085 -0.0002 -0.0004 -0.0962 -0.0359 0.0980
5 -0.0195 -0.0010 0.0003 -0.0352 -0.0796 0.0970
6 -0.0226 0.0005 -0.0018 0.0971 0.0944 -0.2524
7 -0.0056 -0.0008 -0.0003 0.0017 0.0016 0.0002
8 -0.0021 0.0009 0.0003 -0.0032 -0.0035 -0.0065
9 -0.0025 -0.0002 0.0016 -0.0118 -0.0244 -0.0201
10 0.0006 0.0006 0.0001 0.0077 -0.0119 0.0035
11 -0.0003 -0.0004 -0.0003 0.0052 -0.0139 0.0042
12 0.0001 0.0005 0.0006 -0.0113 0.0246 -0.0043
13 -0.0001 -0.0001 -0.0001 -0.0004 0.0030 -0.0010
14 0.0001 0.0001 0.0000 0.0024 -0.0031 0.0005
15 -0.0002 0.0000 -0.0003 -0.0002 0.0020 0.0007
16 0.0001 -0.0000 0.0000 0.0003 -0.0000 -0.0002
17 0.0000 0.0001 0.0002 -0.0009 0.0007 -0.0002
18 0.0001 0.0000 -0.0000 -0.0004 -0.0012 0.0003
19 0.0032 -0.0097 0.0035 0.0011 -0.0004 0.0003
20 0.0064 -0.0163 0.0048 0.0004 0.0004 -0.0002
21 0.0093 -0.0208 0.0054 -0.0001 -0.0006 0.0001
22 0.0033 0.0043 -0.0093 -0.0062 0.0005 -0.0011
23 0.0088 0.0065 -0.0185 -0.0000 0.0008 0.0001
24 0.0076 0.0071 -0.0179 -0.0008 -0.0003 0.0012
25 0.0797 0.0586 0.0647 0.0011 -0.0001 0.0009
26 0.0586 0.1694 0.1360 -0.0003 0.0002 0.0002
27 0.0647 0.1360 0.1960 -0.0005 0.0003 0.0002
28 0.0011 -0.0003 -0.0005 0.1034 0.0424 -0.1004
29 -0.0001 0.0002 0.0003 0.0424 0.0973 -0.0944
30 0.0009 0.0002 0.0002 -0.1004 -0.0944 0.2698
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0664 [ -0.3190]
d_dipole_x/ = -0.0185 [ -0.0887]
d_dipole_x/ = -0.0625 [ -0.3001]
d_dipole_x/ = 0.2970 [ 1.4267]
d_dipole_x/ = 0.1001 [ 0.4809]
d_dipole_x/ = 0.2050 [ 0.9845]
d_dipole_x/ = -0.2884 [ -1.3851]
d_dipole_x/ = -0.0889 [ -0.4268]
d_dipole_x/ = -0.1045 [ -0.5018]
d_dipole_x/ = -0.0044 [ -0.0211]
d_dipole_x/ = -0.0089 [ -0.0427]
d_dipole_x/ = -0.1506 [ -0.7235]
d_dipole_x/ = 0.0242 [ 0.1162]
d_dipole_x/ = 0.0119 [ 0.0571]
d_dipole_x/ = 0.0509 [ 0.2447]
d_dipole_x/ = -0.0330 [ -0.1586]
d_dipole_x/ = 0.0228 [ 0.1097]
d_dipole_x/ = 0.0339 [ 0.1630]
d_dipole_x/ = 0.0209 [ 0.1002]
d_dipole_x/ = 0.0664 [ 0.3191]
d_dipole_x/ = -0.0018 [ -0.0088]
d_dipole_x/ = 0.0354 [ 0.1702]
d_dipole_x/ = -0.0156 [ -0.0747]
d_dipole_x/ = 0.0613 [ 0.2947]
d_dipole_x/ = 0.0070 [ 0.0337]
d_dipole_x/ = -0.0420 [ -0.2018]
d_dipole_x/ = -0.0425 [ -0.2040]
d_dipole_x/ = -0.0002 [ -0.0012]
d_dipole_x/ = -0.0258 [ -0.1240]
d_dipole_x/ = 0.0129 [ 0.0621]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0025 [ 0.0122]
d_dipole_y/ = -0.0003 [ -0.0014]
d_dipole_y/ = -0.0525 [ -0.2523]
d_dipole_y/ = 0.1076 [ 0.5170]
d_dipole_y/ = 0.7070 [ 3.3960]
d_dipole_y/ = 0.3901 [ 1.8737]
d_dipole_y/ = -0.1178 [ -0.5657]
d_dipole_y/ = -0.6538 [ -3.1403]
d_dipole_y/ = -0.3189 [ -1.5317]
d_dipole_y/ = 0.0290 [ 0.1391]
d_dipole_y/ = -0.1447 [ -0.6952]
d_dipole_y/ = -0.1285 [ -0.6171]
d_dipole_y/ = -0.0118 [ -0.0564]
d_dipole_y/ = 0.0423 [ 0.2030]
d_dipole_y/ = 0.0940 [ 0.4514]
d_dipole_y/ = 0.0490 [ 0.2355]
d_dipole_y/ = 0.0543 [ 0.2607]
d_dipole_y/ = 0.0514 [ 0.2470]
d_dipole_y/ = 0.0251 [ 0.1203]
d_dipole_y/ = -0.0569 [ -0.2734]
d_dipole_y/ = 0.0284 [ 0.1363]
d_dipole_y/ = -0.0038 [ -0.0183]
d_dipole_y/ = 0.0554 [ 0.2663]
d_dipole_y/ = 0.0560 [ 0.2689]
d_dipole_y/ = -0.0441 [ -0.2120]
d_dipole_y/ = 0.0033 [ 0.0156]
d_dipole_y/ = -0.0844 [ -0.4052]
d_dipole_y/ = -0.0274 [ -0.1315]
d_dipole_y/ = -0.0156 [ -0.0747]
d_dipole_y/ = -0.0124 [ -0.0595]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0086 [ -0.0412]
d_dipole_z/ = -0.0321 [ -0.1542]
d_dipole_z/ = 0.0260 [ 0.1250]
d_dipole_z/ = 0.1811 [ 0.8698]
d_dipole_z/ = 0.3141 [ 1.5087]
d_dipole_z/ = 0.3973 [ 1.9083]
d_dipole_z/ = -0.0912 [ -0.4381]
d_dipole_z/ = -0.2154 [ -1.0345]
d_dipole_z/ = -0.3823 [ -1.8363]
d_dipole_z/ = -0.1422 [ -0.6830]
d_dipole_z/ = -0.1330 [ -0.6390]
d_dipole_z/ = -0.1588 [ -0.7629]
d_dipole_z/ = 0.0726 [ 0.3487]
d_dipole_z/ = 0.0416 [ 0.2000]
d_dipole_z/ = 0.0642 [ 0.3082]
d_dipole_z/ = 0.0373 [ 0.1792]
d_dipole_z/ = 0.0399 [ 0.1915]
d_dipole_z/ = 0.1087 [ 0.5219]
d_dipole_z/ = -0.0119 [ -0.0571]
d_dipole_z/ = 0.0434 [ 0.2086]
d_dipole_z/ = 0.0767 [ 0.3682]
d_dipole_z/ = 0.0032 [ 0.0154]
d_dipole_z/ = 0.0481 [ 0.2312]
d_dipole_z/ = -0.0556 [ -0.2670]
d_dipole_z/ = -0.0484 [ -0.2323]
d_dipole_z/ = -0.0922 [ -0.4427]
d_dipole_z/ = -0.0066 [ -0.0316]
d_dipole_z/ = 0.0198 [ 0.0953]
d_dipole_z/ = -0.0023 [ -0.0112]
d_dipole_z/ = -0.0582 [ -0.2796]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-C3Cl1H6-77131.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-C3Cl1H6-77131.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-C3Cl1H6-77131.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -2.9428786D+00 -5.7805078D-01 -1.0376563D+00 1.2000000D+01
C 2 -8.2978988D-02 -5.6570175D-01 -9.6604793D-01 1.2000000D+01
Cl 3 9.2999673D-01 1.8420129D+00 1.3961491D+00 3.4968850D+01
C 4 1.0533130D+00 -2.9865225D+00 -2.5196053D-01 1.2000000D+01
H 5 7.4792602D-02 -4.2048814D+00 1.0608432D+00 1.0078250D+00
H 6 3.0062368D+00 -3.3768533D+00 -6.8439175D-01 1.0078250D+00
H 7 -3.6765323D+00 1.2939056D+00 -1.4663900D+00 1.0078250D+00
H 8 -3.6954712D+00 -1.1817306D+00 7.8165388D-01 1.0078250D+00
H 9 -3.5818293D+00 -1.8968368D+00 -2.4885915D+00 1.0078250D+00
H 10 7.1761751D-01 1.6554176D-01 -2.7094064D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.08018D+01
2 -1.06189D+00 5.00571D+01
3 -6.25178D-01 -3.25869D-01 4.92639D+01
4 -1.77498D+01 2.82245D-01 5.86771D-01 4.16327D+01
5 1.50615D-01 -6.22050D+00 9.39210D-01 -3.18035D+00 3.32048D+01
6 2.61242D-01 9.36836D-01 -6.39077D+00 -6.81472D+00 -1.39784D+01 3.92016D+01
7 -5.28998D-01 -1.10235D+00 -1.20582D+00 -1.67252D+00 5.47690D-02 -2.68051D-01 1.15316D+00
8 -2.72075D-01 -4.19344D-01 -5.65536D-01 -6.59177D-01 -1.74482D+00 -1.27523D+00 6.72919D-01 2.42537D+00
9 -2.73557D-01 -4.97157D-01 -5.23855D-01 -5.57453D-01 -2.76185D-01 -2.87914D+00 7.51922D-01 1.70017D+00 2.39273D+00
10 -1.60340D+00 2.80060D+00 -7.99306D-01 -1.00075D+01 5.17132D+00 -6.53828D-01 2.61357D-01 -2.16181D-02 2.02861D-01 4.86034D+01
11 6.51613D-01 -4.50873D-02 2.53793D-02 6.13767D+00 -1.61045D+01 6.15849D+00 -1.22731D-01 -2.02181D+00 -9.59673D-01 -5.20134D+00
12 -8.15551D-02 -1.01521D-01 1.37666D-01 -4.90983D-01 5.18288D+00 -6.76470D+00 1.95468D-01 -8.91340D-01 1.19519D-01 -1.38948D+01
13 4.79216D-01 -2.42053D-02 -3.63838D-01 2.23263D+00 2.12937D+00 -2.50147D+00 9.73275D-03 7.50860D-02 7.03434D-02 -3.55562D+01
14 -4.81369D-01 2.90570D-01 -1.64882D-01 -3.71440D+00 -3.55185D+00 5.49816D+00 3.56765D-02 1.88734D-01 -1.60613D-02 -2.20022D+01
15 1.92587D-01 -1.64527D-01 5.82779D-02 1.02476D+00 4.52611D-01 -6.00384D-01 6.44667D-03 1.55719D-01 2.02011D-02 3.06277D+01
16 1.53229D-01 8.26641D-01 -1.11901D-01 -1.66000D+00 -3.73847D-01 5.47357D-01 -3.63621D-03 -8.25542D-03 -2.32350D-02 -9.45308D+01
17 8.80932D-03 -1.25870D+00 4.30020D-01 7.60528D+00 -9.97193D-02 -1.64312D+00 -7.58847D-02 1.28157D-01 4.05554D-02 1.52228D+01
18 -2.14733D-01 4.79437D-01 1.46385D-01 -2.18708D+00 1.74060D-01 9.19068D-01 -1.26239D-03 1.83776D-01 8.24492D-02 2.00671D+01
19 -2.31673D+01 2.47382D+01 -5.59547D+00 -3.52532D+00 9.25386D+00 -2.44195D+00 1.97455D-01 5.05827D-03 8.32481D-02 -1.85658D+00
20 2.61301D+01 -8.13644D+01 1.56562D+01 -5.94221D-01 3.70819D-01 -4.98903D-01 -9.64351D-02 1.72789D-01 3.62930D-04 8.36334D-02
21 -5.52473D+00 1.52844D+01 -1.74066D+01 -1.26133D-01 2.14139D-02 -5.08571D-01 -1.26992D-02 6.66210D-02 -3.06595D-02 -1.04315D-01
22 -2.33010D+01 -7.93786D+00 2.44010D+01 -4.49863D+00 -3.23760D+00 9.31924D+00 2.69093D-01 1.73992D-01 6.13569D-02 4.46045D-01
23 -7.96633D+00 -2.07165D+01 2.07657D+01 -4.05680D-01 -3.88162D-01 -1.74004D-02 2.52815D-02 -2.38795D-02 7.10540D-02 1.52959D-01
24 2.54712D+01 2.09541D+01 -7.65226D+01 -2.05878D-01 -3.18028D-01 1.15204D-01 -1.56885D-02 6.13822D-02 2.23253D-01 -6.94264D-02
25 -2.12258D+01 -1.49248D+01 -1.64560D+01 -2.43317D+00 -5.61946D+00 -6.48831D+00 -9.45019D-01 -3.52784D-01 -4.17811D-01 1.62721D-01
26 -1.50817D+01 -4.58124D+01 -3.53812D+01 -4.70977D-02 -2.95983D-01 1.48567D-01 -1.29990D-01 1.53740D-01 -3.47564D-02 1.63791D-01
27 -1.65870D+01 -3.53220D+01 -5.28053D+01 -1.11832D-01 8.57149D-02 -5.17901D-01 -4.56480D-02 4.99066D-02 2.67011D-01 3.25597D-02
28 -3.59255D+00 -3.14997D+00 8.11797D+00 -2.76537D+01 -1.01219D+01 2.79323D+01 2.87360D-01 -5.32809D-01 -1.99205D+00 2.20921D+00
29 2.19594D-01 2.38820D-01 -1.74034D-01 -1.03088D+01 -2.28925D+01 2.71385D+01 2.69176D-01 -5.94822D-01 -4.11178D+00 -3.41343D+00
30 3.96404D-02 -1.18964D-01 1.29864D+00 2.81699D+01 2.78869D+01 -7.25888D+01 3.93248D-02 -1.09256D+00 -3.39105D+00 9.94283D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.80100D+01
12 -1.62563D+01 2.33056D+01
13 -2.25231D+01 2.97530D+01 1.19707D+02
14 -4.26640D+01 3.54478D+01 8.30198D+01 1.53788D+02
15 3.76026D+01 -4.47095D+01 -1.08704D+02 -1.36487D+02 1.55478D+02
16 1.72316D+01 2.17025D+01 -6.56249D+00 3.78685D+00 -1.12987D-01 3.38279D+02
17 -1.65263D+01 1.22515D+00 -1.55094D+01 6.57634D+00 2.79503D+00 -6.39782D+01 5.32736D+01
18 1.35275D+00 -1.29649D+01 1.60608D+01 -4.22951D+00 1.03651D-01 -7.58892D+01 -2.89179D+00 3.97090D+01
19 -3.46056D-01 3.46964D-01 2.37203D-02 2.55396D-02 -1.50921D-01 -6.25848D-01 1.54017D+00 -6.57778D-01 8.96293D+01
20 1.63140D-01 -8.93964D-02 -2.08766D-01 3.84459D-02 -2.00442D-01 -1.70421D-02 2.66901D-01 2.91798D-01 -9.66996D+01 3.01127D+02
21 6.79243D-02 2.74523D-01 4.89585D-02 -3.03899D-01 1.47670D-01 -8.55031D-02 8.71167D-02 1.99589D-01 2.19117D+01 -5.76988D+01
22 -4.50257D-01 8.74332D-02 1.08130D-01 7.58626D-01 -3.60947D-01 2.39775D-01 7.18587D-02 -2.69183D-01 3.86894D+00 2.40818D+00
23 1.10257D-01 -2.99354D-01 4.07589D-02 7.13873D-02 1.83832D-01 -1.20339D-01 -5.57145D-02 -2.19495D-02 -1.15993D+01 -7.08985D+00
24 -2.91436D-02 1.35141D-01 4.84092D-01 -3.96221D-01 4.96049D-03 -1.87592D-01 -1.54205D-01 2.17051D-01 1.39673D+00 8.05319D-01
25 -9.05988D-02 4.14681D-02 -6.81878D-02 1.37293D-01 -2.23082D-01 5.48095D-02 2.42096D-02 7.71520D-02 3.21278D+00 6.36397D+00
26 -1.21289D-01 1.40485D-01 -1.10281D-01 5.69100D-02 4.98558D-03 -2.62582D-02 5.63030D-02 5.69708D-03 -9.58812D+00 -1.61686D+01
27 -9.38250D-02 1.80161D-01 -1.18713D-01 2.73675D-02 -2.99301D-01 4.20281D-02 1.51272D-01 -3.00328D-02 3.44525D+00 4.74136D+00
28 1.50104D+00 -3.26306D+00 -3.94767D-01 2.42831D+00 -2.32825D-01 3.09050D-01 -8.78165D-01 -4.42782D-01 1.12538D+00 3.90679D-01
29 -3.99202D+00 7.07653D+00 2.93717D+00 -3.07973D+00 1.98582D+00 -3.72491D-02 6.87675D-01 -1.14572D+00 -3.75278D-01 3.83042D-01
30 1.21085D+00 -1.23493D+00 -1.01531D+00 4.47645D-01 7.00204D-01 -2.08454D-01 -1.89469D-01 3.29539D-01 2.53148D-01 -2.47344D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.98517D+01
22 -1.09710D+01 9.14450D+01
23 2.55587D+01 3.10646D+01 7.22866D+01
24 -5.00445D+00 -9.52397D+01 -7.85572D+01 2.83306D+02
25 9.26359D+00 3.30556D+00 8.78056D+00 7.52201D+00 7.90634D+01
26 -2.06460D+01 4.30179D+00 6.49631D+00 7.00474D+00 5.80997D+01 1.68064D+02
27 5.35164D+00 -9.26508D+00 -1.83521D+01 -1.78021D+01 6.41944D+01 1.34909D+02 1.94470D+02
28 -7.41064D-02 -6.19011D+00 -3.99288D-03 -7.98433D-01 1.06833D+00 -2.71499D-01 -4.58497D-01 1.02586D+02
29 -6.00127D-01 4.94395D-01 7.74891D-01 -2.90702D-01 -1.16693D-01 1.62702D-01 2.58191D-01 4.20973D+01 9.65196D+01
30 9.28678D-02 -1.06909D+00 6.70226D-02 1.17564D+00 8.99475D-01 2.41153D-01 1.95797D-01 -9.96293D+01 -9.36642D+01 2.67738D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -34.17 21.77 34.11 52.41 63.85 80.21
1 -0.00617 -0.09455 0.02888 0.04446 -0.07499 0.02351
2 -0.04386 -0.03301 -0.06783 -0.14244 -0.05985 -0.05752
3 -0.10576 0.00322 0.05472 -0.00628 0.17454 -0.01803
4 -0.00673 -0.09484 0.02910 0.04431 -0.07138 0.02193
5 -0.05425 -0.02199 -0.06947 -0.01024 -0.02204 -0.08766
6 -0.10038 0.01921 0.03791 -0.00532 0.01240 0.04785
7 -0.00413 -0.12088 0.04437 -0.06799 0.03032 0.00054
8 -0.06051 -0.03092 -0.10988 0.03045 0.01503 0.01773
9 -0.09388 0.03935 0.07232 0.00049 -0.06885 -0.05327
10 -0.01787 -0.09024 0.03398 0.15525 -0.00183 -0.02894
11 -0.05927 -0.02144 -0.07927 0.03887 -0.00155 -0.06921
12 -0.10044 0.01319 -0.00292 -0.01525 -0.03007 0.19128
13 -0.02446 -0.08967 0.04447 0.21790 0.05831 -0.08345
14 -0.05612 -0.02602 -0.09419 -0.00472 -0.03003 -0.00158
15 -0.10236 0.00953 -0.00892 -0.00883 -0.01155 0.21294
16 -0.01847 -0.08946 0.03322 0.16595 -0.00527 -0.02591
17 -0.06644 -0.01801 -0.06992 0.11843 0.04095 -0.12177
18 -0.09696 0.01315 -0.01547 -0.03851 -0.08511 0.25216
19 0.00082 -0.09998 0.02638 -0.04125 -0.12437 0.05313
20 -0.04152 -0.03363 -0.06231 -0.17498 -0.07223 -0.06637
21 -0.10771 0.00924 0.08258 -0.00322 0.20519 -0.10895
22 -0.01216 -0.10173 0.03968 0.07135 0.03590 -0.02461
23 -0.04181 -0.04531 -0.09037 -0.18037 -0.05780 0.02223
24 -0.10754 -0.00377 0.05169 -0.00777 0.22086 -0.01147
25 -0.00762 -0.08202 0.01998 0.10513 -0.13971 0.04212
26 -0.04144 -0.02824 -0.04977 -0.16886 -0.07741 -0.10834
27 -0.10724 -0.00663 0.04222 -0.00898 0.21905 0.01991
28 -0.00034 -0.08750 0.01991 0.01052 -0.17712 0.07102
29 -0.05484 -0.00927 -0.04261 0.03062 -0.02623 -0.18527
30 -0.09755 0.02802 0.04495 -0.00374 -0.03789 0.02962
7 8 9 10 11 12
Frequency 301.46 327.18 343.70 437.50 458.55 583.11
1 -0.02244 -0.08491 0.00804 -0.08315 -0.00014 -0.03337
2 -0.04305 -0.06813 -0.10513 0.04017 -0.01233 -0.00897
3 -0.02947 -0.07369 -0.03019 -0.05271 -0.01183 -0.00908
4 -0.02241 -0.07949 0.00487 -0.07017 0.00254 -0.02087
5 0.00575 0.05089 0.01104 -0.09415 -0.00153 -0.12003
6 0.01066 -0.01424 0.02827 0.09186 -0.00835 -0.18388
7 0.02657 0.05991 0.03773 0.02020 0.00452 0.01598
8 0.01240 -0.03525 0.07448 0.03557 0.00962 0.04565
9 -0.00213 0.01292 0.03938 0.00865 0.01125 0.05604
10 -0.02126 0.00208 -0.09645 0.08866 -0.02037 0.00834
11 0.01342 0.11757 -0.06388 -0.06313 -0.00867 -0.02091
12 0.02754 0.05246 -0.07372 -0.02051 -0.00219 -0.00281
13 -0.02401 0.05438 -0.22343 0.26409 0.28097 0.01095
14 0.02718 0.14282 -0.13643 -0.25035 0.32779 0.10895
15 0.03799 0.11524 -0.23541 -0.06420 0.53657 0.12172
16 -0.02051 0.04003 -0.11668 0.09271 -0.21275 0.07214
17 0.00860 0.22335 -0.16507 0.12182 -0.31245 0.05174
18 0.03585 0.12841 -0.07184 -0.17612 -0.59329 0.21345
19 -0.07474 -0.17347 -0.10383 0.10007 -0.01292 0.03582
20 0.04926 -0.14488 -0.17773 0.09456 -0.02168 0.03698
21 0.46931 -0.26197 -0.15479 -0.13487 -0.03479 0.08006
22 -0.04295 -0.12100 -0.00572 -0.29386 -0.00433 0.11426
23 -0.57676 0.03227 -0.06685 0.11079 -0.00469 0.03703
24 -0.21359 -0.05596 -0.02306 -0.11750 -0.01100 0.06631
25 0.04951 0.04480 0.13707 -0.05853 0.01990 -0.26017
26 0.34018 -0.22307 -0.22942 0.09337 -0.03453 0.03444
27 -0.40960 0.00882 0.02405 -0.11253 -0.00040 0.05104
28 -0.02161 -0.09290 0.01923 -0.06898 -0.00255 0.02403
29 0.00873 0.05645 0.04354 -0.08193 -0.02344 -0.05867
30 0.01267 -0.01802 0.04971 0.09706 -0.01677 -0.13340
13 14 15 16 17 18
Frequency 713.95 910.19 951.57 1042.77 1167.20 1189.38
1 -0.02309 -0.14095 -0.03023 0.02252 -0.08273 0.00736
2 -0.00390 0.01437 0.05287 0.09328 -0.01487 -0.07660
3 -0.00976 -0.01673 -0.05728 0.06719 0.07007 0.00690
4 -0.00424 0.08230 0.01602 -0.03928 0.15589 0.01820
5 -0.02121 0.08041 0.04071 0.00725 -0.02130 0.14768
6 -0.05888 0.00319 -0.00467 -0.08195 -0.02089 -0.05823
7 0.00363 0.00056 0.00091 -0.00407 -0.00420 0.00126
8 -0.00605 -0.00050 -0.00019 0.00276 -0.00129 0.00124
9 0.00687 -0.00305 -0.00069 0.00924 0.00294 0.00752
10 0.05260 0.10123 -0.03038 0.03409 -0.05436 -0.02630
11 0.08971 -0.08131 -0.05604 -0.05751 0.05208 -0.08585
12 0.11996 -0.00286 0.03621 0.03264 -0.01826 0.05594
13 -0.20758 -0.15134 0.27909 0.03420 0.03600 0.23589
14 -0.27296 0.14767 -0.30381 -0.09746 -0.01614 -0.31140
15 -0.42300 0.02882 0.03661 -0.00163 -0.02438 0.04827
16 -0.15857 0.08059 0.00594 0.03067 -0.03484 0.00104
17 -0.29535 -0.42544 0.28374 -0.07055 0.21826 0.11073
18 -0.45084 0.19713 -0.12634 0.01934 -0.07554 -0.03635
19 -0.00403 -0.23753 -0.43382 -0.30531 -0.02927 0.28529
20 0.01350 -0.01138 -0.06626 -0.09534 -0.03205 0.03980
21 0.03230 0.02130 0.13166 -0.17826 -0.11822 -0.00105
22 0.04496 -0.08430 0.39731 -0.14437 -0.39905 -0.12332
23 0.01702 0.00106 -0.10281 -0.18416 -0.01956 0.15234
24 0.02502 0.00567 0.07527 -0.09965 -0.06492 0.02312
25 -0.11371 -0.16935 -0.08331 0.56556 0.05880 -0.17471
26 0.01218 -0.01287 -0.13169 -0.06938 0.06518 0.12713
27 0.01596 0.02056 0.13577 -0.04130 -0.07280 -0.09188
28 0.02186 0.04204 0.32909 -0.24778 0.29206 -0.26588
29 -0.03650 0.15386 -0.11635 -0.08584 -0.36128 0.01274
30 -0.05254 0.01446 0.07281 -0.22201 -0.10971 -0.25577
19 20 21 22 23 24
Frequency 1258.90 1383.57 1426.29 1477.36 1498.02 1503.99
1 0.01042 0.03052 0.13163 0.00422 -0.00448 0.01101
2 0.00568 0.03048 -0.00782 0.02974 -0.02195 -0.03270
3 -0.05572 -0.03727 0.02177 -0.00700 0.02921 -0.03560
4 -0.00472 0.11449 -0.07082 0.02455 0.02504 0.00757
5 0.02351 -0.07045 0.03166 -0.02074 -0.03715 -0.02476
6 0.07199 0.02981 -0.01186 0.00539 0.02348 -0.00948
7 0.00018 -0.00161 0.00090 -0.00045 -0.00041 -0.00035
8 0.00239 0.00059 -0.00024 -0.00102 -0.00020 -0.00016
9 0.01236 -0.00055 0.00019 -0.00076 -0.00087 -0.00049
10 0.02244 -0.03008 0.02004 -0.04779 -0.02048 -0.01539
11 0.02274 0.00012 -0.00836 0.08549 0.03824 0.02938
12 -0.03810 0.02106 -0.00597 -0.02733 -0.01228 -0.00844
13 -0.08689 -0.08872 -0.01247 0.48765 0.16667 0.15045
14 0.11169 0.03691 0.02133 -0.31893 -0.09866 -0.09369
15 -0.03490 0.00104 -0.00203 0.00492 0.00184 0.00079
16 0.02092 -0.02183 0.01503 -0.06949 -0.03025 -0.02274
17 -0.10357 0.25493 -0.07896 -0.43781 -0.14713 -0.13361
18 0.06423 -0.13675 0.02963 0.32167 0.10988 0.09842
19 -0.06213 -0.28436 -0.37427 0.09635 -0.27465 -0.24612
20 0.01592 -0.06572 -0.21262 0.05333 -0.20839 0.01201
21 0.10956 0.07072 -0.04741 -0.02844 -0.37253 0.56385
22 0.18705 -0.11694 -0.41408 -0.07675 0.32555 -0.20835
23 0.02898 -0.04083 0.04348 -0.26404 0.17630 0.58252
24 0.02967 -0.11185 -0.18038 -0.13611 0.21584 0.08647
25 -0.10611 -0.24583 -0.43329 -0.11910 -0.04726 0.30449
26 -0.04061 -0.04900 0.18175 -0.16697 0.47222 -0.06770
27 0.04475 0.14665 0.08698 0.21923 -0.40345 -0.11153
28 -0.29436 -0.55129 0.22575 -0.07691 -0.12748 -0.00210
29 -0.71530 0.31570 -0.12598 0.04853 0.06103 0.04112
30 -0.38409 -0.11077 0.06020 -0.00985 0.00012 0.01365
25 26 27 28 29 30
Frequency 3091.70 3162.86 3178.99 3183.45 3191.31 3293.38
1 0.04690 0.00837 -0.00633 0.00162 0.00238 0.00018
2 0.01347 -0.02688 0.06985 -0.01174 -0.04429 -0.00020
3 0.00718 -0.07935 -0.00770 0.00777 0.03704 0.00046
4 -0.00114 -0.00964 -0.01839 0.00161 -0.02444 -0.00246
5 0.00017 -0.00982 -0.01749 -0.00219 -0.02336 -0.00241
6 0.00007 0.01895 0.04024 -0.00036 0.05118 0.00469
7 -0.00001 0.00007 0.00006 -0.00004 0.00009 0.00000
8 -0.00001 0.00015 0.00001 -0.00014 0.00018 0.00000
9 -0.00001 0.00013 -0.00005 -0.00011 -0.00004 -0.00001
10 -0.00009 0.00009 -0.00001 -0.02327 0.00639 -0.08118
11 -0.00033 0.00235 0.00704 0.04825 -0.00307 -0.01972
12 0.00033 -0.00150 -0.00491 -0.02604 -0.00014 0.04599
13 0.00671 -0.01673 -0.05390 -0.35168 0.01787 0.29747
14 0.00540 -0.02191 -0.06596 -0.42424 0.02388 0.37630
15 -0.00677 0.02301 0.07272 0.45397 -0.02223 -0.40166
16 -0.00492 0.01375 0.05218 0.61540 -0.09668 0.66904
17 -0.00051 -0.00373 -0.01203 -0.11816 0.01724 -0.13624
18 0.00248 -0.00318 -0.01349 -0.14652 0.02213 -0.14843
19 -0.15523 -0.05072 0.23647 -0.04793 -0.16900 -0.00025
20 0.42457 0.12760 -0.61101 0.11801 0.42787 0.00080
21 -0.09405 -0.04672 0.13959 -0.02556 -0.09257 -0.00081
22 -0.18975 -0.23588 -0.06682 0.02848 0.15038 0.00448
23 -0.15624 -0.19976 -0.04259 0.02225 0.11202 0.00146
24 0.48571 0.57094 0.16618 -0.07245 -0.35650 -0.00663
25 -0.20222 0.19189 -0.09624 0.00184 -0.00299 -0.00006
26 -0.43054 0.39621 -0.18424 0.00238 -0.00900 -0.00038
27 -0.47677 0.42793 -0.21763 0.00587 0.00362 0.00016
28 0.00225 0.10941 0.22023 -0.00477 0.28318 0.02285
29 0.00003 0.10538 0.20626 -0.00266 0.26394 0.02507
30 -0.00091 -0.23906 -0.47465 0.01047 -0.60263 -0.05195
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -34.170 || 0.006 0.003 0.018
2 21.766 || 0.035 0.009 -0.031
3 34.112 || -0.017 0.064 -0.034
4 52.413 || 0.142 -0.064 -0.006
5 63.849 || -0.116 -0.056 0.108
6 80.206 || 0.017 -0.118 0.110
7 301.458 || -0.049 -0.021 -0.041
8 327.176 || -0.147 0.215 0.043
9 343.705 || -0.117 -0.408 -0.225
10 437.499 || -0.110 -0.284 -0.173
11 458.553 || -0.069 0.053 0.105
12 583.114 || 0.231 0.747 0.387
13 713.951 || 0.376 0.734 0.867
14 910.187 || 0.117 0.401 0.272
15 951.575 || 0.116 0.040 0.227
16 1042.774 || -0.263 -0.351 -0.368
17 1167.205 || -0.173 0.079 -0.072
18 1189.380 || 0.013 0.569 0.244
19 1258.903 || -0.188 -0.350 -0.311
20 1383.567 || -0.027 -0.089 0.092
21 1426.289 || -0.431 0.064 -0.005
22 1477.357 || 0.074 -0.403 0.234
23 1498.017 || 0.058 0.122 -0.294
24 1503.995 || -0.014 0.054 0.297
25 3091.702 || 0.401 0.170 0.145
26 3162.855 || 0.014 -0.134 -0.344
27 3178.992 || 0.106 -0.373 -0.130
28 3183.446 || -0.058 0.129 -0.013
29 3191.311 || 0.022 0.263 -0.437
30 3293.376 || -0.226 -0.067 0.126
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -34.170 || 0.000016 0.000 0.016 0.020
2 21.766 || 0.000100 0.002 0.097 0.125
3 34.112 || 0.000240 0.006 0.234 0.300
4 52.413 || 0.001059 0.024 1.033 1.323
5 63.849 || 0.001227 0.028 1.196 1.531
6 80.206 || 0.001141 0.026 1.112 1.424
7 301.458 || 0.000195 0.005 0.190 0.244
8 327.176 || 0.003016 0.070 2.940 3.766
9 343.705 || 0.009999 0.231 9.747 12.485
10 437.499 || 0.005319 0.123 5.185 6.641
11 458.553 || 0.000810 0.019 0.790 1.011
12 583.114 || 0.033016 0.762 32.186 41.225
13 713.951 || 0.062090 1.432 60.529 77.527
14 910.187 || 0.010765 0.248 10.495 13.442
15 951.575 || 0.002884 0.067 2.811 3.601
16 1042.774 || 0.014224 0.328 13.866 17.761
17 1167.205 || 0.001802 0.042 1.756 2.250
18 1189.380 || 0.016608 0.383 16.190 20.737
19 1258.903 || 0.011031 0.254 10.753 13.773
20 1383.567 || 0.000741 0.017 0.723 0.925
21 1426.289 || 0.008233 0.190 8.026 10.279
22 1477.357 || 0.009658 0.223 9.416 12.060
23 1498.017 || 0.004528 0.104 4.415 5.654
24 1503.995 || 0.003966 0.091 3.866 4.952
25 3091.702 || 0.009139 0.211 8.909 11.411
26 3162.855 || 0.005931 0.137 5.782 7.406
27 3178.992 || 0.007266 0.168 7.084 9.073
28 3183.446 || 0.000875 0.020 0.853 1.092
29 3191.311 || 0.011290 0.260 11.006 14.097
30 3293.376 || 0.003097 0.071 3.019 3.866
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.2558D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.07892D+01
2 -1.06964D+00 5.00611D+01
3 -6.26415D-01 -3.23466D-01 4.92544D+01
4 -1.77716D+01 2.78181D-01 5.86165D-01 4.16013D+01
5 1.46473D-01 -6.23171D+00 9.39909D-01 -3.16783D+00 3.31805D+01
6 2.51374D-01 9.38551D-01 -6.40156D+00 -6.82245D+00 -1.39473D+01 3.92198D+01
7 -5.22660D-01 -1.10383D+00 -1.20970D+00 -1.67941D+00 5.87306D-02 -2.82868D-01 1.14420D+00
8 -2.77984D-01 -4.17954D-01 -5.66267D-01 -6.48371D-01 -1.74009D+00 -1.25480D+00 6.73111D-01 2.43089D+00
9 -2.87436D-01 -4.94979D-01 -5.23787D-01 -5.73466D-01 -2.77098D-01 -2.87699D+00 7.57950D-01 1.70265D+00 2.38160D+00
10 -1.61221D+00 2.81235D+00 -7.94805D-01 -1.00154D+01 5.18797D+00 -6.32317D-01 2.66040D-01 -1.94533D-02 2.10816D-01 4.85985D+01
11 6.36359D-01 -6.04191D-02 2.90315D-02 6.14664D+00 -1.61283D+01 6.19320D+00 -1.18547D-01 -2.01735D+00 -9.66361D-01 -5.19593D+00
12 -8.47579D-02 -9.68758D-02 1.37045D-01 -4.83693D-01 5.21777D+00 -6.73341D+00 1.97545D-01 -8.96852D-01 1.37624D-01 -1.38885D+01
13 4.78680D-01 -2.00684D-02 -3.94883D-01 2.25005D+00 2.13773D+00 -2.43046D+00 1.75973D-02 5.42581D-02 1.17627D-01 -3.55642D+01
14 -4.98997D-01 2.81683D-01 -1.91015D-01 -3.65200D+00 -3.54697D+00 5.63304D+00 8.34476D-03 1.81675D-01 6.18015D-02 -2.19833D+01
15 1.93933D-01 -1.94458D-01 1.41848D-02 1.07100D+00 5.64384D-01 -4.84478D-01 -4.24230D-02 1.12734D-01 1.33498D-01 3.06264D+01
16 1.08955D-01 8.13963D-01 -8.66572D-02 -1.69302D+00 -3.71727D-01 6.04163D-01 4.13356D-02 -1.91928D-02 -4.65081D-02 -9.45483D+01
17 -4.35335D-02 -1.23359D+00 4.43026D-01 7.66378D+00 -1.35269D-01 -1.51403D+00 -7.91452D-03 1.51479D-01 8.58470D-03 1.52514D+01
18 -2.53131D-01 4.80056D-01 2.06569D-01 -2.17745D+00 2.61609D-01 1.01502D+00 9.75630D-02 1.68419D-01 3.10725D-02 2.00689D+01
19 -2.31744D+01 2.47562D+01 -5.58941D+00 -3.59354D+00 9.30147D+00 -2.47818D+00 2.06566D-01 -2.67144D-03 8.18462D-02 -1.84862D+00
20 2.61015D+01 -8.13784D+01 1.56542D+01 -6.26386D-01 3.06527D-01 -5.17515D-01 -1.16970D-01 1.85201D-01 -1.12705D-02 1.34739D-01
21 -5.54704D+00 1.53185D+01 -1.74071D+01 -1.66676D-01 -1.14692D-02 -5.69608D-01 -1.45936D-02 6.88826D-02 -4.22149D-02 -8.15515D-02
22 -2.33029D+01 -7.93331D+00 2.44028D+01 -4.52813D+00 -3.23007D+00 9.30246D+00 2.74613D-01 1.72301D-01 6.01119D-02 4.36393D-01
23 -7.96874D+00 -2.07130D+01 2.07842D+01 -3.88216D-01 -3.93231D-01 -1.33279D-02 1.50555D-02 -1.40334D-02 8.30425D-02 1.83162D-01
24 2.54805D+01 2.09681D+01 -7.65417D+01 -1.90015D-01 -3.06658D-01 8.35685D-02 -3.65516D-02 5.29808D-02 2.49276D-01 -6.40501D-02
25 -2.12679D+01 -1.49258D+01 -1.64547D+01 -2.48364D+00 -5.58212D+00 -6.43448D+00 -9.02485D-01 -3.62894D-01 -4.38529D-01 1.61973D-01
26 -1.51178D+01 -4.57895D+01 -3.53929D+01 -9.55770D-02 -3.61485D-01 1.04549D-01 -1.34029D-01 1.66648D-01 -5.85417D-02 2.18375D-01
27 -1.65753D+01 -3.53234D+01 -5.28139D+01 -8.54489D-02 1.00990D-01 -5.48719D-01 -6.07262D-02 4.50225D-02 2.79012D-01 3.38004D-02
28 -3.62541D+00 -3.16234D+00 8.13002D+00 -2.77271D+01 -1.00774D+01 2.79590D+01 3.03015D-01 -5.43091D-01 -1.99601D+00 2.22298D+00
29 1.54729D-01 2.64254D-01 -1.89228D-01 -1.03211D+01 -2.29571D+01 2.72166D+01 2.85890D-01 -5.82295D-01 -4.11428D+00 -3.36677D+00
30 -1.92375D-02 -1.21329D-01 1.28517D+00 2.81147D+01 2.79025D+01 -7.25581D+01 6.07110D-02 -1.09889D+00 -3.41940D+00 1.02335D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.79876D+01
12 -1.62346D+01 2.32921D+01
13 -2.25430D+01 2.97553D+01 1.19604D+02
14 -4.26745D+01 3.54349D+01 8.28337D+01 1.53553D+02
15 3.76844D+01 -4.47844D+01 -1.08907D+02 -1.36842D+02 1.54896D+02
16 1.71954D+01 2.17053D+01 -6.51298D+00 3.77164D+00 -3.66054D-02 3.38161D+02
17 -1.65801D+01 1.22389D+00 -1.54991D+01 6.66940D+00 2.85183D+00 -6.41369D+01 5.31192D+01
18 1.37783D+00 -1.30186D+01 1.61780D+01 -4.12412D+00 2.22572D-01 -7.61203D+01 -3.35569D+00 3.90617D+01
19 -3.45508D-01 3.46830D-01 1.44887D-01 6.37860D-02 -2.20648D-01 -6.29529D-01 1.62799D+00 -6.48269D-01 8.96934D+01
20 9.72411D-02 -3.30370D-02 -1.45559D-01 5.36054D-02 -1.26299D-01 -2.53912D-02 3.63406D-01 4.63320D-01 -9.66579D+01 3.00926D+02
21 4.60389D-02 3.17029D-01 1.05132D-02 -2.77542D-01 2.05452D-01 -3.22445D-02 1.35678D-01 3.72355D-01 2.19463D+01 -5.76975D+01
22 -4.59627D-01 9.79235D-02 7.24684D-02 6.71390D-01 -4.50102D-01 2.71799D-01 1.44371D-01 -5.68497D-02 3.92628D+00 2.40514D+00
23 1.00853D-01 -3.24215D-01 -1.24830D-02 -7.20358D-02 -1.14936D-01 -1.17476D-01 8.77164D-02 9.58764D-02 -1.15660D+01 -7.11781D+00
24 -1.97837D-03 1.11210D-01 2.91335D-01 -6.11449D-01 -3.21594D-01 -6.93095D-02 -5.59138D-02 5.18841D-01 1.41278D+00 8.45444D-01
25 -1.14153D-01 5.19610D-02 7.75713D-02 2.54880D-01 -8.67372D-02 -7.19822D-02 -1.17727D-01 -2.26394D-01 3.25551D+00 6.39789D+00
26 -2.00772D-01 1.88756D-01 -1.45647D-02 1.69798D-01 7.90895D-02 -7.90188D-02 1.40564D-01 -1.13833D-02 -9.49318D+00 -1.62642D+01
27 -5.67142D-02 1.40139D-01 -3.09222D-01 -2.19279D-01 -6.49021D-01 1.61696D-01 2.27010D-01 2.55521D-01 3.42654D+00 4.74842D+00
28 1.48885D+00 -3.23536D+00 -1.87088D-01 2.53511D+00 -9.43997D-02 2.55033D-01 -8.93761D-01 -5.64061D-01 1.13785D+00 3.44823D-01
29 -4.07955D+00 7.14181D+00 2.99878D+00 -2.92293D+00 2.17708D+00 -1.60601D-01 6.62572D-01 -1.37367D+00 -2.87102D-01 3.61825D-01
30 1.19176D+00 -1.18687D+00 -8.82135D-01 6.59132D-01 1.01692D+00 -3.12079D-01 -3.81036D-01 9.31530D-02 2.42637D-01 -2.83885D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.99904D+01
22 -1.09639D+01 9.14732D+01
23 2.57010D+01 3.11370D+01 7.23264D+01
24 -4.89462D+00 -9.52269D+01 -7.84904D+01 2.83262D+02
25 9.20357D+00 3.33200D+00 8.76581D+00 7.52640D+00 7.90269D+01
26 -2.06388D+01 4.30514D+00 6.55402D+00 7.02923D+00 5.81124D+01 1.68111D+02
27 5.46736D+00 -9.21435D+00 -1.82825D+01 -1.77929D+01 6.41503D+01 1.34860D+02 1.94563D+02
28 -8.09798D-02 -6.16471D+00 -9.07578D-02 -7.66140D-01 1.09498D+00 -2.98983D-01 -4.83795D-01 1.02594D+02
29 -6.06283D-01 4.28731D-01 7.86213D-01 -3.17102D-01 -1.16624D-01 2.49925D-01 1.36092D-01 4.21506D+01 9.66740D+01
30 4.48628D-02 -1.08424D+00 4.79224D-02 1.20473D+00 8.18832D-01 1.42246D-01 1.63482D-01 -9.96188D+01 -9.36861D+01 2.67650D+02
center of mass
--------------
x = 0.02128404 y = 0.07241271 z = 0.21040336
moments of inertia (a.u.)
------------------
376.851360254696 -39.039164554147 -87.033313309508
-39.039164554147 305.144384942178 -110.838199349018
-87.033313309508 -110.838199349018 466.668684016330
Rotational Constants
--------------------
A= 0.283100 cm-1 ( 0.407309 K)
B= 0.154642 cm-1 ( 0.222490 K)
C= 0.110109 cm-1 ( 0.158419 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 51.487 kcal/mol ( 0.082050 au)
Thermal correction to Energy = 54.664 kcal/mol ( 0.087113 au)
Thermal correction to Enthalpy = 55.256 kcal/mol ( 0.088057 au)
Total Entropy = 71.164 cal/mol-K
- Translational = 38.922 cal/mol-K (mol. weight = 77.0158)
- Rotational = 25.307 cal/mol-K (symmetry # = 1)
- Vibrational = 6.935 cal/mol-K
Cv (constant volume heat capacity) = 17.834 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 11.875 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 -0.02457 0.00596 -0.01368 -0.11387 0.05554 -0.03657
2 0.02257 -0.07081 -0.02899 0.00161 -0.10177 -0.13311
3 -0.01269 -0.03580 -0.04288 -0.00115 -0.11274 0.16883
4 -0.02293 0.00534 -0.01299 -0.11390 0.05313 -0.03370
5 0.05012 -0.10662 -0.03942 -0.00038 -0.00839 -0.03632
6 -0.08317 -0.00461 -0.06881 0.00004 -0.03238 0.03731
7 0.00989 0.00967 0.01872 -0.11319 -0.09209 -0.00647
8 -0.04283 -0.12167 0.02781 -0.00035 0.01455 0.00160
9 -0.00251 0.00888 -0.15093 -0.00030 0.00652 -0.01302
10 0.02079 -0.03270 -0.01727 -0.11589 0.11238 0.08097
11 0.03093 -0.12154 -0.02275 -0.00095 0.02574 0.00320
12 -0.21778 0.00532 -0.00550 0.00127 -0.01097 -0.01116
13 0.06646 -0.06223 -0.01091 -0.11730 0.11543 0.18252
14 -0.03727 -0.11065 0.02140 0.00015 -0.01202 -0.02783
15 -0.24703 -0.00658 0.04022 0.00125 -0.04374 0.03573
16 0.01424 -0.03286 -0.02286 -0.11599 0.13731 0.07428
17 0.07089 -0.14551 -0.04448 -0.00246 0.09159 0.06854
18 -0.28343 0.02622 -0.01110 0.00221 0.04218 -0.10035
19 -0.05531 0.03403 -0.00927 -0.11238 0.00626 -0.11957
20 0.03354 -0.06121 -0.03877 0.00198 -0.12394 -0.15858
21 0.08780 -0.04190 -0.09314 -0.00205 -0.12522 0.19964
22 0.02708 -0.02141 -0.00009 -0.11506 0.02423 0.06748
23 -0.06546 -0.06325 0.02954 0.00271 -0.13432 -0.15571
24 -0.02054 -0.04462 -0.01784 -0.00127 -0.13650 0.20437
25 -0.04645 0.00530 -0.03246 -0.11420 0.13949 -0.05871
26 0.07948 -0.06136 -0.07021 0.00160 -0.11640 -0.15697
27 -0.05479 -0.04410 0.00285 -0.00100 -0.13641 0.20026
28 -0.07407 0.03348 -0.02534 -0.11266 0.07813 -0.13858
29 0.13533 -0.11486 -0.09585 -0.00149 0.02541 -0.01198
30 -0.07091 0.00486 -0.09816 0.00014 -0.00672 -0.00064
7 8 9 10 11 12
P.Frequency 296.32 320.57 342.07 427.81 440.01 582.37
1 -0.00867 0.08499 -0.00924 -0.02621 -0.07990 -0.03137
2 -0.04942 0.05299 -0.10761 0.04442 0.03005 -0.00647
3 -0.01740 0.06891 -0.03714 0.01778 -0.06373 -0.00495
4 -0.01029 0.08030 -0.01093 -0.02475 -0.06593 -0.01997
5 -0.00223 -0.04813 0.01691 -0.03173 -0.08718 -0.11959
6 0.02271 0.02110 0.02717 0.04249 0.08034 -0.18093
7 0.02376 -0.05799 0.04505 -0.00193 0.02161 0.01551
8 0.03143 0.04759 0.06427 -0.00476 0.03737 0.04609
9 -0.00430 -0.00805 0.03680 -0.01959 0.01543 0.05550
10 -0.03627 -0.01377 -0.08430 0.05783 0.07860 0.00535
11 -0.01530 -0.12613 -0.04080 -0.01383 -0.05613 -0.02767
12 0.01496 -0.06558 -0.06344 -0.00526 -0.01573 -0.01223
13 -0.11623 -0.07091 -0.21347 -0.14290 0.34080 0.00523
14 -0.07370 -0.15766 -0.14146 -0.38433 -0.12118 0.10286
15 -0.09960 -0.13760 -0.25312 -0.50053 0.11944 0.11137
16 -0.01891 -0.06836 -0.08290 0.23624 0.01730 0.08403
17 -0.01323 -0.26533 -0.08870 0.33777 0.01292 0.06955
18 0.09218 -0.18581 -0.01183 0.47685 -0.35972 0.24759
19 -0.06303 0.16145 -0.11981 0.06474 0.08410 0.03775
20 0.03853 0.09776 -0.20567 0.06569 0.08231 0.03972
21 0.46664 0.13576 -0.27632 -0.04403 -0.12301 0.08633
22 -0.02584 0.11579 -0.03198 -0.09141 -0.27943 0.11360
23 -0.56703 0.05871 0.03760 0.12341 0.07394 0.03310
24 -0.19498 0.08391 0.00120 0.01569 -0.13228 0.06715
25 0.06163 -0.02558 0.12958 -0.05567 -0.04721 -0.25513
26 0.31966 0.11120 -0.31708 0.04625 0.08964 0.04069
27 -0.38404 0.06549 0.09005 0.02819 -0.13263 0.05003
28 -0.00441 0.09556 -0.00048 -0.02592 -0.06473 0.02383
29 0.00223 -0.05192 0.05101 -0.00993 -0.08538 -0.05448
30 0.02769 0.02670 0.04712 0.04846 0.08218 -0.12958
13 14 15 16 17 18
P.Frequency 707.48 910.65 951.87 1042.65 1167.36 1189.66
1 -0.02529 -0.14093 -0.03044 0.02281 -0.08286 0.00814
2 -0.00524 0.01363 0.05329 0.09317 -0.01487 -0.07633
3 -0.01038 -0.01629 -0.05705 0.06689 0.07042 0.00683
4 -0.00454 0.08230 0.01641 -0.03953 0.15532 0.01831
5 -0.02510 0.08106 0.04081 0.00733 -0.02103 0.14732
6 -0.06699 0.00358 -0.00509 -0.08195 -0.02148 -0.05817
7 0.00373 0.00043 0.00096 -0.00396 -0.00420 0.00126
8 -0.00515 -0.00052 -0.00018 0.00268 -0.00128 0.00126
9 0.00805 -0.00291 -0.00071 0.00918 0.00287 0.00756
10 0.05391 0.10103 -0.03001 0.03421 -0.05436 -0.02634
11 0.09115 -0.08115 -0.05697 -0.05759 0.05198 -0.08565
12 0.12257 -0.00319 0.03670 0.03291 -0.01821 0.05573
13 -0.21147 -0.15225 0.27748 0.03317 0.03850 0.23463
14 -0.26640 0.14968 -0.30414 -0.09728 -0.01623 -0.31254
15 -0.41956 0.02965 0.03597 -0.00217 -0.02229 0.04592
16 -0.15066 0.08177 0.00690 0.02770 -0.03551 0.00180
17 -0.28647 -0.42380 0.28330 -0.07646 0.21746 0.11254
18 -0.42540 0.20154 -0.12308 0.01179 -0.07794 -0.03413
19 -0.00272 -0.23539 -0.43559 -0.30370 -0.03013 0.28590
20 0.01357 -0.01140 -0.06695 -0.09492 -0.03260 0.04006
21 0.03076 0.02130 0.12984 -0.17725 -0.11859 -0.00112
22 0.05284 -0.08550 0.39711 -0.14480 -0.39960 -0.12337
23 0.02451 0.00052 -0.10211 -0.18317 -0.01945 0.15205
24 0.03131 0.00552 0.07563 -0.09984 -0.06479 0.02264
25 -0.12908 -0.16851 -0.08288 0.56643 0.06294 -0.17701
26 0.00801 -0.01185 -0.13216 -0.06915 0.06387 0.12760
27 0.02359 0.01911 0.13642 -0.04205 -0.07303 -0.09110
28 0.02500 0.04016 0.32791 -0.24966 0.29387 -0.26695
29 -0.03853 0.15352 -0.11356 -0.08292 -0.36028 0.01097
30 -0.05833 0.01326 0.07285 -0.22152 -0.10886 -0.25686
19 20 21 22 23 24
P.Frequency 1260.48 1385.10 1426.62 1478.43 1498.32 1504.59
1 0.01022 0.02891 0.13181 0.00485 -0.00417 0.01105
2 0.00594 0.03100 -0.00783 0.02910 -0.02389 -0.03159
3 -0.05495 -0.03735 0.02141 -0.00636 0.02754 -0.03715
4 -0.00429 0.11590 -0.06972 0.02318 0.02517 0.00646
5 0.02322 -0.07137 0.03083 -0.02016 -0.03813 -0.02291
6 0.07158 0.03008 -0.01145 0.00542 0.02279 -0.01042
7 0.00007 -0.00168 0.00086 -0.00042 -0.00042 -0.00032
8 0.00240 0.00065 -0.00023 -0.00107 -0.00019 -0.00014
9 0.01238 -0.00055 0.00021 -0.00073 -0.00090 -0.00043
10 0.02231 -0.03084 0.02014 -0.04755 -0.02071 -0.01428
11 0.02271 0.00143 -0.00879 0.08594 0.03857 0.02736
12 -0.03819 0.02061 -0.00573 -0.02783 -0.01232 -0.00777
13 -0.09256 -0.08530 -0.01705 0.49002 0.16825 0.14134
14 0.11000 0.03378 0.02454 -0.31938 -0.09947 -0.08880
15 -0.04105 -0.00069 -0.00232 0.00501 0.00208 0.00019
16 0.02329 -0.02259 0.01491 -0.06974 -0.03058 -0.02110
17 -0.09643 0.25092 -0.07486 -0.44377 -0.14827 -0.12611
18 0.06997 -0.13252 0.02589 0.32530 0.11022 0.09272
19 -0.06326 -0.27911 -0.37974 0.09191 -0.28622 -0.23205
20 0.01479 -0.06315 -0.21433 0.04948 -0.20774 0.02292
21 0.10664 0.06896 -0.04591 -0.03323 -0.34471 0.58290
22 0.19037 -0.11468 -0.41412 -0.07355 0.31550 -0.22157
23 0.02821 -0.04464 0.04557 -0.26038 0.20762 0.57410
24 0.03148 -0.11177 -0.18015 -0.13323 0.22141 0.07686
25 -0.10446 -0.24366 -0.43372 -0.11986 -0.02949 0.30455
26 -0.04085 -0.05174 0.18242 -0.16041 0.47041 -0.09106
27 0.04472 0.14783 0.08642 0.21411 -0.41176 -0.09088
28 -0.29198 -0.55346 0.22078 -0.07167 -0.12635 0.00138
29 -0.71662 0.31614 -0.12465 0.04191 0.06313 0.03701
30 -0.38464 -0.11151 0.05853 -0.01002 0.00125 0.01208
25 26 27 28 29 30
P.Frequency 3091.82 3162.73 3178.42 3183.44 3191.16 3293.18
1 0.04693 0.00832 -0.00631 0.00165 0.00212 0.00013
2 0.01334 -0.02762 0.07059 -0.01177 -0.04276 -0.00006
3 0.00703 -0.07930 -0.00926 0.00935 0.03651 0.00039
4 -0.00122 -0.00944 -0.01811 0.00015 -0.02476 -0.00250
5 0.00008 -0.00965 -0.01711 -0.00352 -0.02355 -0.00246
6 0.00027 0.01850 0.03958 0.00264 0.05179 0.00476
7 -0.00002 0.00006 0.00006 -0.00004 0.00009 0.00001
8 -0.00001 0.00015 0.00001 -0.00014 0.00020 0.00000
9 -0.00001 0.00014 -0.00004 -0.00012 -0.00003 -0.00001
10 -0.00008 0.00007 0.00058 -0.02302 0.00730 -0.08119
11 -0.00047 0.00244 0.00605 0.04824 -0.00499 -0.01977
12 0.00044 -0.00156 -0.00443 -0.02612 0.00090 0.04601
13 0.00781 -0.01773 -0.04681 -0.35155 0.03176 0.29749
14 0.00682 -0.02314 -0.05750 -0.42427 0.04047 0.37618
15 -0.00824 0.02338 0.06318 0.45416 -0.03991 -0.40156
16 -0.00623 0.01518 0.03809 0.61210 -0.12065 0.66904
17 -0.00032 -0.00369 -0.00910 -0.11774 0.02221 -0.13624
18 0.00303 -0.00301 -0.01021 -0.14581 0.02797 -0.14839
19 -0.15568 -0.05271 0.23986 -0.04965 -0.16286 0.00055
20 0.42527 0.13281 -0.61921 0.12118 0.41231 -0.00095
21 -0.09440 -0.04771 0.14140 -0.02604 -0.08923 -0.00049
22 -0.19026 -0.23472 -0.07224 0.03319 0.14831 0.00424
23 -0.15679 -0.19881 -0.04683 0.02570 0.11047 0.00134
24 0.48645 0.56797 0.17916 -0.08340 -0.35136 -0.00619
25 -0.20165 0.19338 -0.09417 -0.00183 -0.00370 0.00002
26 -0.42969 0.39913 -0.17974 -0.00498 -0.01059 -0.00030
27 -0.47574 0.43123 -0.21354 -0.00148 0.00131 0.00022
28 0.00336 0.10707 0.21685 0.01161 0.28653 0.02324
29 0.00098 0.10320 0.20329 0.01263 0.26727 0.02526
30 -0.00292 -0.23406 -0.46690 -0.02506 -0.60983 -0.05263
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.034 0.093 -0.101
2 0.000 || -0.010 0.026 -0.026
3 0.000 || 0.037 0.085 -0.097
4 0.000 || 0.003 -0.004 -0.006
5 0.000 || 0.173 -0.037 -0.046
6 0.000 || -0.018 -0.052 0.071
7 296.319 || -0.060 -0.125 -0.067
8 320.572 || 0.135 -0.281 -0.082
9 342.074 || -0.146 -0.353 -0.197
10 427.805 || -0.081 0.012 0.091
11 440.012 || -0.088 -0.294 -0.215
12 582.368 || 0.219 0.722 0.352
13 707.479 || 0.382 0.752 0.872
14 910.654 || 0.119 0.407 0.276
15 951.873 || 0.115 0.040 0.227
16 1042.647 || -0.266 -0.354 -0.375
17 1167.359 || -0.173 0.081 -0.070
18 1189.657 || 0.012 0.568 0.244
19 1260.480 || -0.188 -0.349 -0.309
20 1385.104 || -0.022 -0.096 0.093
21 1426.616 || -0.432 0.066 -0.006
22 1478.432 || 0.073 -0.399 0.232
23 1498.317 || 0.057 0.129 -0.282
24 1504.592 || -0.016 0.050 0.313
25 3091.817 || 0.401 0.169 0.145
26 3162.730 || 0.014 -0.138 -0.346
27 3178.424 || 0.104 -0.373 -0.119
28 3183.443 || -0.060 0.128 0.009
29 3191.159 || 0.022 0.262 -0.439
30 3293.175 || -0.226 -0.066 0.126
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000864 0.020 0.842 1.078
2 0.000 || 0.000064 0.001 0.062 0.080
3 0.000 || 0.000779 0.018 0.759 0.972
4 0.000 || 0.000003 0.000 0.003 0.004
5 0.000 || 0.001451 0.033 1.414 1.811
6 0.000 || 0.000351 0.008 0.342 0.439
7 296.319 || 0.001025 0.024 1.000 1.280
8 320.572 || 0.004494 0.104 4.381 5.612
9 342.074 || 0.007989 0.184 7.788 9.975
10 427.805 || 0.000643 0.015 0.627 0.803
11 440.012 || 0.006096 0.141 5.943 7.612
12 582.368 || 0.030054 0.693 29.299 37.526
13 707.479 || 0.063805 1.472 62.200 79.668
14 910.654 || 0.011113 0.256 10.834 13.876
15 951.873 || 0.002874 0.066 2.802 3.589
16 1042.647 || 0.014582 0.336 14.215 18.207
17 1167.359 || 0.001790 0.041 1.745 2.235
18 1189.657 || 0.016571 0.382 16.154 20.691
19 1260.480 || 0.010950 0.253 10.675 13.673
20 1385.104 || 0.000791 0.018 0.771 0.988
21 1426.616 || 0.008261 0.191 8.053 10.314
22 1478.432 || 0.009450 0.218 9.212 11.799
23 1498.317 || 0.004316 0.100 4.208 5.390
24 1504.592 || 0.004353 0.100 4.243 5.435
25 3091.817 || 0.009121 0.210 8.891 11.388
26 3162.730 || 0.006031 0.139 5.880 7.531
27 3178.424 || 0.007125 0.164 6.946 8.897
28 3183.443 || 0.000871 0.020 0.849 1.088
29 3191.159 || 0.011348 0.262 11.062 14.169
30 3293.175 || 0.003099 0.072 3.021 3.870
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8454.6s wall: 8453.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C3Cl1H6 charge=0 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 6.000 2.096
2 6.000 2.096
3 17.000 1.750
4 6.000 2.096
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.94287855 -0.57805078 -1.03765626 2.096
2 -0.08297899 -0.56570175 -0.96604793 2.096
3 0.92999673 1.84201295 1.39614911 1.750
4 1.05331305 -2.98652249 -0.25196053 2.096
5 0.07479260 -4.20488140 1.06084319 1.172
6 3.00623676 -3.37685331 -0.68439175 1.172
7 -3.67653231 1.29390555 -1.46639000 1.172
8 -3.69547117 -1.18173064 0.78165388 1.172
9 -3.58182930 -1.89683677 -2.48859155 1.172
10 0.71761751 0.16554176 -2.70940643 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 81, 0 ) 0
2 ( 36, 0 ) 0
3 ( 84, 0 ) 0
4 ( 83, 0 ) 0
5 ( 32, 0 ) 0
6 ( 30, 0 ) 0
7 ( 32, 0 ) 0
8 ( 30, 0 ) 0
9 ( 31, 0 ) 0
10 ( 29, 0 ) 0
number of -cosmo- surface points = 468
molecular surface = 111.365 angstrom**2
molecular volume = 70.660 angstrom**3
G(cav/disp) = 1.417 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 10
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
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: 184
number of shells: 84
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
Cl 1.00 88 14.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 505
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=m06-2x formula=C3Cl1H6 charge=0 mult=2 machinejob:Shirky
Time after variat. SCF: 14198.5
Time prior to 1st pass: 14198.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251526
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -578.0484691300 -7.34D+02 5.59D-06 3.29D-07 14220.9
5.64D-06 3.18D-07
d= 0,ls=0.0,diis 2 -578.0484690580 7.20D-08 6.58D-06 4.62D-07 14243.3
6.65D-06 4.47D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249550
Stack Space remaining (MW): 62.26 62257316
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -578.0539185023 -5.45D-03 7.47D-04 6.10D-04 14268.5
6.69D-04 6.03D-04
d= 0,ls=0.0,diis 2 -578.0548193145 -9.01D-04 1.58D-04 1.57D-04 14293.8
1.50D-04 1.41D-04
d= 0,ls=0.0,diis 3 -578.0549130938 -9.38D-05 7.94D-05 3.32D-05 14319.1
6.80D-05 3.72D-05
d= 0,ls=0.0,diis 4 -578.0549393161 -2.62D-05 2.16D-05 3.44D-06 14344.4
1.77D-05 3.03D-06
d= 0,ls=0.0,diis 5 -578.0549419509 -2.63D-06 7.36D-06 3.90D-07 14369.7
5.98D-06 5.24D-07
d= 0,ls=0.0,diis 6 -578.0549423769 -4.26D-07 3.02D-06 5.86D-08 14394.9
2.65D-06 4.77D-08
Total DFT energy = -578.054942376942
One electron energy = -1103.187505259275
Coulomb energy = 415.349265198686
Exchange-Corr. energy = -46.668951745516
Nuclear repulsion energy = 156.101885566909
COSMO energy = 0.350363862254
Numeric. integr. density = 40.999990889607
Total iterative time = 196.3s
COSMO solvation results
-----------------------
gas phase energy = -578.048469057965
sol phase energy = -578.054942376942
(electrostatic) solvation energy = 0.006473318978 ( 4.06 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -578.048469057965
sol phase energy = -578.054942376942
(electrostatic) solvation energy = 0.006473318978 ( 4.06 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026671D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653969 3 Cl s 59 0.411434 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061618D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566543 2 C s 31 0.453128 2 C s
39 0.072844 2 C s 43 -0.026905 2 C s
35 0.025069 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056662D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566436 4 C s 97 0.453603 4 C s
105 0.048909 4 C s 101 0.031543 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054208D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566359 1 C s 2 0.453586 1 C s
10 0.052584 1 C s 6 0.030924 1 C s
Vector 5 Occ=1.000000D+00 E=-9.809242D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615741 3 Cl s 61 0.498373 3 Cl s
60 -0.327511 3 Cl s 59 -0.121971 3 Cl s
64 0.025115 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.535106D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.937594 3 Cl py 67 0.766601 3 Cl pz
65 0.258678 3 Cl px 69 0.254184 3 Cl py
70 0.207828 3 Cl pz 68 0.070133 3 Cl px
72 0.034574 3 Cl py 73 0.028519 3 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.528135D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.746979 3 Cl px 66 -0.741207 3 Cl py
67 0.654034 3 Cl pz 68 0.202404 3 Cl px
69 -0.200837 3 Cl py 70 0.177219 3 Cl pz
71 0.027036 3 Cl px 72 -0.026605 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.527784D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.953995 3 Cl px 67 -0.720344 3 Cl pz
66 0.325792 3 Cl py 68 0.258492 3 Cl px
70 -0.195179 3 Cl pz 69 0.088278 3 Cl py
71 0.034443 3 Cl px 73 -0.026036 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-9.722604D-01
MO Center= 1.4D-01, 1.8D-01, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.458126 3 Cl s 35 0.299424 2 C s
62 -0.269669 3 Cl s 64 0.160187 3 Cl s
101 0.153170 4 C s 61 -0.140374 3 Cl s
6 0.131993 1 C s 31 -0.103716 2 C s
80 0.098503 3 Cl s 105 0.087753 4 C s
Vector 10 Occ=1.000000D+00 E=-8.643953D-01
MO Center= -2.0D-02, -3.1D-02, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.466864 3 Cl s 62 -0.274148 3 Cl s
101 -0.218660 4 C s 6 -0.216392 1 C s
64 0.196349 3 Cl s 35 -0.194586 2 C s
61 -0.143056 3 Cl s 105 -0.108595 4 C s
109 -0.099218 4 C s 43 0.086784 2 C s
Vector 11 Occ=1.000000D+00 E=-7.931840D-01
MO Center= -5.4D-01, -8.2D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335866 1 C s 101 -0.334260 4 C s
105 -0.173028 4 C s 10 0.135689 1 C s
2 -0.119904 1 C s 97 0.117260 4 C s
36 -0.100750 2 C px 1 -0.078316 1 C s
96 0.075753 4 C s 145 0.069644 7 H s
Vector 12 Occ=1.000000D+00 E=-6.726131D-01
MO Center= -8.3D-02, -6.0D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.329414 2 C s 101 -0.208267 4 C s
6 -0.160610 1 C s 63 -0.143762 3 Cl s
105 -0.125927 4 C s 176 0.113905 10 H s
175 0.109553 10 H s 64 -0.104544 3 Cl s
31 -0.101754 2 C s 103 0.094861 4 C py
Vector 13 Occ=1.000000D+00 E=-5.620993D-01
MO Center= 1.4D-02, -7.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193758 2 C s 102 0.178967 4 C px
38 -0.157072 2 C pz 136 0.149352 6 H s
98 0.124337 4 C px 42 -0.119285 2 C pz
135 0.112134 6 H s 34 -0.102649 2 C pz
9 -0.101315 1 C pz 176 0.096880 10 H s
Vector 14 Occ=1.000000D+00 E=-5.244226D-01
MO Center= -5.0D-01, -1.8D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.165862 1 C py 37 0.160186 2 C py
64 -0.157370 3 Cl s 76 -0.156783 3 Cl pz
75 -0.146953 3 Cl py 166 -0.134149 9 H s
74 -0.124394 3 Cl px 4 0.113692 1 C py
41 0.109230 2 C py 12 0.106496 1 C py
Vector 15 Occ=1.000000D+00 E=-5.089114D-01
MO Center= -2.3D-01, -8.9D-01, -8.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.188703 4 C py 126 -0.161899 5 H s
36 0.151420 2 C px 75 -0.134103 3 Cl py
7 -0.130919 1 C px 99 0.128062 4 C py
156 0.126144 8 H s 125 -0.121174 5 H s
38 0.105113 2 C pz 107 0.102275 4 C py
Vector 16 Occ=1.000000D+00 E=-4.570382D-01
MO Center= -2.3D-01, -4.8D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.170495 3 Cl py 36 -0.161558 2 C px
76 0.156173 3 Cl pz 7 0.151362 1 C px
104 -0.135460 4 C pz 40 -0.129656 2 C px
9 0.122845 1 C pz 74 -0.120666 3 Cl px
166 -0.115820 9 H s 102 0.112744 4 C px
Vector 17 Occ=1.000000D+00 E=-4.443829D-01
MO Center= -1.0D+00, -2.1D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.201118 2 C s 8 0.186080 1 C py
146 0.164945 7 H s 156 -0.165655 8 H s
76 0.163005 3 Cl pz 12 0.151597 1 C py
9 -0.145969 1 C pz 109 0.137201 4 C s
4 0.129560 1 C py 37 -0.124979 2 C py
Vector 18 Occ=1.000000D+00 E=-4.357972D-01
MO Center= -6.0D-01, -3.3D-01, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.201462 3 Cl py 102 -0.142270 4 C px
166 -0.140352 9 H s 9 0.137453 1 C pz
43 0.136738 2 C s 8 0.133609 1 C py
66 -0.128137 3 Cl py 13 0.114732 1 C pz
36 0.112790 2 C px 106 -0.113294 4 C px
Vector 19 Occ=1.000000D+00 E=-3.805340D-01
MO Center= 3.5D-01, 6.6D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.309843 3 Cl px 76 0.305342 3 Cl pz
75 -0.274425 3 Cl py 77 0.217511 3 Cl px
78 -0.211183 3 Cl py 79 0.206265 3 Cl pz
65 -0.190593 3 Cl px 67 -0.188192 3 Cl pz
66 0.168993 3 Cl py 71 0.144528 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.733387D-01
MO Center= 3.1D-01, 7.1D-01, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.404578 3 Cl px 77 0.292063 3 Cl px
76 -0.285261 3 Cl pz 65 -0.248897 3 Cl px
79 -0.209542 3 Cl pz 71 0.189559 3 Cl px
67 0.174310 3 Cl pz 75 0.136022 3 Cl py
176 -0.135422 10 H s 73 -0.132422 3 Cl pz
Vector 21 Occ=1.000000D+00 E=-2.882098D-01
MO Center= 4.9D-01, -1.1D+00, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.338160 4 C pz 104 0.304749 4 C pz
75 0.259356 3 Cl py 107 0.212958 4 C py
100 0.199376 4 C pz 78 0.187689 3 Cl py
43 0.185319 2 C s 103 0.184168 4 C py
80 -0.178064 3 Cl s 66 -0.152820 3 Cl py
Vector 22 Occ=0.000000D+00 E= 4.372645D-04
MO Center= -4.4D-01, -8.1D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.894571 1 C s 109 2.674826 4 C s
43 -1.601304 2 C s 178 -1.525603 10 H s
168 -1.368897 9 H s 138 -1.183627 6 H s
128 -1.085051 5 H s 148 -0.994229 7 H s
44 0.921789 2 C px 46 -0.822341 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.727292D-02
MO Center= -4.3D-01, -8.2D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.750440 2 C s 14 -5.236745 1 C s
178 -2.967564 10 H s 158 1.747519 8 H s
138 -1.709835 6 H s 128 1.640611 5 H s
110 1.024907 4 C px 80 -0.972537 3 Cl s
109 -0.828311 4 C s 168 0.822951 9 H s
Vector 24 Occ=0.000000D+00 E= 1.871447D-02
MO Center= 9.0D-02, -1.1D+00, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.922624 4 C s 138 -2.627634 6 H s
148 2.101902 7 H s 14 -2.007619 1 C s
128 -1.918115 5 H s 178 1.720110 10 H s
46 0.941046 2 C pz 110 0.840391 4 C px
16 -0.657908 1 C py 105 -0.645923 4 C s
Vector 25 Occ=0.000000D+00 E= 3.260593D-02
MO Center= -1.8D+00, -1.0D+00, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.302873 9 H s 43 4.188634 2 C s
14 -2.720081 1 C s 158 -2.143491 8 H s
148 -1.817746 7 H s 80 -1.569882 3 Cl s
17 0.995472 1 C pz 16 0.948393 1 C py
46 0.839515 2 C pz 15 -0.769080 1 C px
Vector 26 Occ=0.000000D+00 E= 3.749423D-02
MO Center= 5.1D-01, 9.2D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.509782 2 C s 80 -3.936286 3 Cl s
128 -1.977510 5 H s 138 1.860326 6 H s
82 1.573859 3 Cl py 178 -1.537415 10 H s
83 1.528311 3 Cl pz 44 1.497377 2 C px
45 1.394899 2 C py 148 1.201888 7 H s
Vector 27 Occ=0.000000D+00 E= 4.456029D-02
MO Center= 1.1D-01, -4.2D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.674776 2 C s 14 -5.139706 1 C s
138 4.806911 6 H s 109 -4.284035 4 C s
178 -4.115891 10 H s 128 -3.600022 5 H s
46 -2.679585 2 C pz 80 2.233274 3 Cl s
148 2.027694 7 H s 110 -1.997000 4 C px
Vector 28 Occ=0.000000D+00 E= 5.064988D-02
MO Center= -1.3D+00, -7.8D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.043298 2 C s 109 -6.397192 4 C s
128 4.706739 5 H s 158 -4.707107 8 H s
148 4.483330 7 H s 110 3.269222 4 C px
138 -3.063205 6 H s 16 -2.247250 1 C py
44 -1.682734 2 C px 14 -1.408966 1 C s
Vector 29 Occ=0.000000D+00 E= 6.903642D-02
MO Center= 3.5D-01, -5.1D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.998163 2 C s 109 -9.784724 4 C s
14 -5.928745 1 C s 168 -4.144265 9 H s
178 3.547248 10 H s 46 3.353872 2 C pz
45 -2.876592 2 C py 158 2.691645 8 H s
111 -2.575380 4 C py 17 -2.290573 1 C pz
Vector 30 Occ=0.000000D+00 E= 8.494057D-02
MO Center= -7.0D-01, 1.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.555486 2 C s 14 -5.858090 1 C s
44 -3.713682 2 C px 15 -3.186281 1 C px
80 -3.005860 3 Cl s 45 2.581232 2 C py
109 2.368409 4 C s 128 1.598156 5 H s
16 -1.535327 1 C py 111 1.499157 4 C py
Vector 31 Occ=0.000000D+00 E= 8.962279D-02
MO Center= -3.6D-01, -3.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.851192 2 C s 14 -11.668757 1 C s
109 -6.597142 4 C s 44 -4.517239 2 C px
15 -3.769172 1 C px 178 2.758464 10 H s
45 -2.635163 2 C py 17 -1.705922 1 C pz
110 1.699784 4 C px 168 -1.499823 9 H s
Vector 32 Occ=0.000000D+00 E= 1.038202D-01
MO Center= 3.1D-01, 1.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.943547 2 C s 109 -15.641366 4 C s
14 -8.236437 1 C s 45 -6.083856 2 C py
111 -5.142830 4 C py 46 3.217272 2 C pz
110 3.217762 4 C px 15 -2.804186 1 C px
80 -2.736883 3 Cl s 39 -2.514633 2 C s
Vector 33 Occ=0.000000D+00 E= 1.124318D-01
MO Center= -3.1D-02, -5.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.359573 1 C s 109 -6.387101 4 C s
44 4.153244 2 C px 45 -3.552737 2 C py
158 -3.463802 8 H s 128 2.832834 5 H s
17 1.932968 1 C pz 43 -1.794558 2 C s
80 1.575794 3 Cl s 16 1.438995 1 C py
Vector 34 Occ=0.000000D+00 E= 1.237454D-01
MO Center= -1.7D-01, 4.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.993902 1 C s 109 -7.893981 4 C s
43 -7.651275 2 C s 45 -5.182691 2 C py
15 4.655522 1 C px 158 3.636158 8 H s
16 2.771736 1 C py 80 2.508095 3 Cl s
44 2.374858 2 C px 111 -2.173510 4 C py
Vector 35 Occ=0.000000D+00 E= 1.256824D-01
MO Center= -2.3D-01, -5.4D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.232700 4 C s 43 -8.843651 2 C s
14 -6.665088 1 C s 44 -5.979052 2 C px
46 -5.310565 2 C pz 45 4.864697 2 C py
80 4.723078 3 Cl s 17 3.528946 1 C pz
158 -3.017475 8 H s 15 -2.877916 1 C px
Vector 36 Occ=0.000000D+00 E= 1.290625D-01
MO Center= 3.4D-01, -7.8D-01, -6.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.419552 1 C s 43 -12.709629 2 C s
44 9.463860 2 C px 15 5.800613 1 C px
109 -5.371279 4 C s 111 -4.577934 4 C py
80 4.472746 3 Cl s 128 -4.464976 5 H s
112 4.108075 4 C pz 46 -4.015436 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.304839D-01
MO Center= 3.2D-01, -4.1D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.047023 2 C s 109 -16.058269 4 C s
80 -10.662345 3 Cl s 44 7.309177 2 C px
46 6.758154 2 C pz 111 -6.434841 4 C py
14 5.281322 1 C s 83 2.938628 3 Cl pz
17 -2.851002 1 C pz 128 -2.125563 5 H s
Vector 38 Occ=0.000000D+00 E= 1.393571D-01
MO Center= -1.3D+00, -4.0D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.738645 1 C s 109 4.735633 4 C s
168 -4.305689 9 H s 148 -2.821868 7 H s
111 2.293938 4 C py 15 -2.262186 1 C px
105 -2.225027 4 C s 128 2.116210 5 H s
158 -1.867189 8 H s 44 -1.619240 2 C px
Vector 39 Occ=0.000000D+00 E= 1.504373D-01
MO Center= -2.0D-01, -4.5D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.032501 2 C s 109 -6.548038 4 C s
110 6.492634 4 C px 138 -6.286155 6 H s
148 6.105782 7 H s 16 -4.733349 1 C py
15 3.809740 1 C px 111 -3.140925 4 C py
80 -2.641890 3 Cl s 44 2.604807 2 C px
Vector 40 Occ=0.000000D+00 E= 1.539787D-01
MO Center= -4.6D-01, -6.4D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.857481 1 C s 43 -10.497469 2 C s
178 5.312278 10 H s 44 4.626805 2 C px
109 -4.582763 4 C s 15 3.672214 1 C px
128 -3.590549 5 H s 46 3.008865 2 C pz
111 -2.983971 4 C py 45 -2.385841 2 C py
Vector 41 Occ=0.000000D+00 E= 1.597096D-01
MO Center= 4.3D-01, -1.1D+00, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.112850 1 C s 109 -8.042152 4 C s
46 -6.528840 2 C pz 44 5.584283 2 C px
178 -5.401752 10 H s 43 -4.964865 2 C s
138 4.195860 6 H s 17 3.454326 1 C pz
105 3.393501 4 C s 15 3.224303 1 C px
Vector 42 Occ=0.000000D+00 E= 1.713938D-01
MO Center= -2.4D-01, -1.1D+00, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.472975 2 C s 14 -19.471790 1 C s
109 -9.176661 4 C s 138 9.020989 6 H s
128 -8.156986 5 H s 110 -7.526472 4 C px
112 5.899484 4 C pz 178 -5.893113 10 H s
46 -4.391477 2 C pz 15 -3.865147 1 C px
Vector 43 Occ=0.000000D+00 E= 1.848113D-01
MO Center= -8.1D-01, -8.8D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.826283 2 C s 109 -28.843684 4 C s
14 -19.515906 1 C s 110 8.928233 4 C px
80 -8.102294 3 Cl s 44 -7.986693 2 C px
46 7.690917 2 C pz 158 -6.233797 8 H s
128 5.974874 5 H s 148 5.507383 7 H s
Vector 44 Occ=0.000000D+00 E= 1.870276D-01
MO Center= -9.1D-01, -7.2D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.936772 4 C s 80 -9.369179 3 Cl s
168 7.471900 9 H s 14 -5.801097 1 C s
45 5.617802 2 C py 148 -4.521507 7 H s
16 4.391815 1 C py 17 3.369696 1 C pz
105 -3.260647 4 C s 111 2.949052 4 C py
Vector 45 Occ=0.000000D+00 E= 2.210554D-01
MO Center= -9.0D-01, -4.2D-01, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.570471 4 C s 45 5.194668 2 C py
43 -4.976922 2 C s 178 -3.846982 10 H s
46 -3.410478 2 C pz 111 2.736891 4 C py
147 -2.454775 7 H s 158 -2.222350 8 H s
177 -2.145774 10 H s 157 1.897270 8 H s
Vector 46 Occ=0.000000D+00 E= 2.349257D-01
MO Center= -8.1D-01, -9.0D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.693873 2 C s 14 -16.100127 1 C s
44 -8.121016 2 C px 109 -5.673707 4 C s
15 -4.300245 1 C px 110 3.724694 4 C px
127 3.206816 5 H s 128 2.402384 5 H s
112 -2.012502 4 C pz 178 1.804439 10 H s
Vector 47 Occ=0.000000D+00 E= 2.382494D-01
MO Center= -5.6D-01, -6.9D-02, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.661994 4 C s 80 -16.361301 3 Cl s
45 9.522450 2 C py 43 -5.861738 2 C s
111 3.799070 4 C py 83 3.372032 3 Cl pz
110 -3.381492 4 C px 82 3.311548 3 Cl py
46 3.290526 2 C pz 167 3.212005 9 H s
Vector 48 Occ=0.000000D+00 E= 2.521836D-01
MO Center= -7.5D-03, -5.6D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.084646 2 C s 80 -15.134841 3 Cl s
14 -9.310878 1 C s 109 -8.221113 4 C s
46 7.609761 2 C pz 110 4.586139 4 C px
138 -3.712281 6 H s 82 3.509170 3 Cl py
137 -3.378794 6 H s 111 -2.920260 4 C py
Vector 49 Occ=0.000000D+00 E= 2.862780D-01
MO Center= 1.9D-01, -6.9D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.111738 2 C s 109 -10.444305 4 C s
14 -5.982906 1 C s 44 5.111009 2 C px
111 -3.737124 4 C py 110 -3.691810 4 C px
112 3.560421 4 C pz 128 -3.321514 5 H s
177 -3.310792 10 H s 45 -3.291857 2 C py
Vector 50 Occ=0.000000D+00 E= 3.013063D-01
MO Center= -7.7D-01, -3.4D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.967225 2 C s 14 -17.890769 1 C s
10 -9.440862 1 C s 109 -8.975757 4 C s
39 7.976019 2 C s 147 3.998240 7 H s
148 3.808100 7 H s 178 -3.731575 10 H s
157 3.216834 8 H s 105 -2.860994 4 C s
Vector 51 Occ=0.000000D+00 E= 3.072587D-01
MO Center= 5.6D-02, -7.3D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.813158 1 C s 43 -13.952977 2 C s
110 6.869901 4 C px 46 5.326287 2 C pz
138 -5.088959 6 H s 15 4.953908 1 C px
39 -4.466158 2 C s 178 4.476679 10 H s
109 -4.014395 4 C s 177 3.974807 10 H s
Vector 52 Occ=0.000000D+00 E= 3.407064D-01
MO Center= -7.3D-01, -4.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.028729 2 C s 109 -24.310391 4 C s
80 -18.168752 3 Cl s 46 7.734805 2 C pz
157 -5.826863 8 H s 14 5.566378 1 C s
177 -5.392270 10 H s 111 -5.073668 4 C py
110 4.554851 4 C px 167 -4.007784 9 H s
Vector 53 Occ=0.000000D+00 E= 4.140222D-01
MO Center= -5.0D-01, 2.0D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.364499 2 C s 10 -7.597816 1 C s
14 -5.396110 1 C s 109 -5.094233 4 C s
105 3.716787 4 C s 44 -3.126500 2 C px
6 2.696053 1 C s 110 2.601835 4 C px
80 -2.416232 3 Cl s 39 -2.386067 2 C s
Vector 54 Occ=0.000000D+00 E= 4.142978D-01
MO Center= 2.6D-01, 1.2D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.372511 2 C s 105 -7.733041 4 C s
109 -4.778053 4 C s 80 -3.531468 3 Cl s
14 -3.480305 1 C s 101 2.776467 4 C s
45 -2.240671 2 C py 64 2.168961 3 Cl s
82 2.000894 3 Cl py 39 -1.931720 2 C s
Vector 55 Occ=0.000000D+00 E= 4.348237D-01
MO Center= 9.6D-02, 5.1D-01, 5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.033494 4 C s 39 4.691925 2 C s
46 4.519548 2 C pz 64 -3.350957 3 Cl s
178 3.123965 10 H s 80 -2.912522 3 Cl s
44 -2.798963 2 C px 10 -2.755289 1 C s
110 2.331048 4 C px 138 -2.274733 6 H s
Vector 56 Occ=0.000000D+00 E= 4.488041D-01
MO Center= -9.4D-02, -3.2D-01, 8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.554849 4 C s 43 -9.885748 2 C s
110 -3.056946 4 C px 128 -2.966031 5 H s
45 2.918816 2 C py 39 2.639688 2 C s
17 -2.511895 1 C pz 158 2.462878 8 H s
127 -2.242236 5 H s 105 -2.100788 4 C s
Vector 57 Occ=0.000000D+00 E= 4.516812D-01
MO Center= -3.1D-01, -7.2D-01, -4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.676018 4 C s 10 5.286468 1 C s
138 -3.718738 6 H s 80 -3.634348 3 Cl s
14 3.605935 1 C s 128 3.463279 5 H s
110 3.251482 4 C px 147 -3.210577 7 H s
45 2.827552 2 C py 137 -2.666534 6 H s
Vector 58 Occ=0.000000D+00 E= 4.714061D-01
MO Center= -1.2D-01, 5.4D-02, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.964095 1 C s 43 -6.545962 2 C s
39 -6.328481 2 C s 105 6.250149 4 C s
14 -3.091178 1 C s 64 2.471022 3 Cl s
6 -2.121690 1 C s 109 2.023688 4 C s
158 2.018707 8 H s 101 -1.934954 4 C s
Vector 59 Occ=0.000000D+00 E= 4.811812D-01
MO Center= 5.3D-01, 6.4D-01, 6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.834980 2 C s 14 2.616451 1 C s
77 -2.078975 3 Cl px 105 -2.005632 4 C s
138 -1.965362 6 H s 44 1.912510 2 C px
43 -1.831965 2 C s 15 1.412776 1 C px
148 1.344830 7 H s 110 1.271426 4 C px
Vector 60 Occ=0.000000D+00 E= 4.886444D-01
MO Center= -1.8D-01, 1.2D-01, -9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.481276 4 C s 43 -6.034520 2 C s
80 4.809184 3 Cl s 10 4.504766 1 C s
64 -3.034989 3 Cl s 46 -2.823224 2 C pz
14 -2.190802 1 C s 44 -1.625512 2 C px
16 -1.419588 1 C py 6 -1.322595 1 C s
Vector 61 Occ=0.000000D+00 E= 4.995059D-01
MO Center= -2.5D-01, 1.2D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.545311 2 C s 14 -12.901881 1 C s
10 8.269369 1 C s 39 -7.981859 2 C s
109 -7.324465 4 C s 46 7.071975 2 C pz
44 -5.389857 2 C px 80 -5.199879 3 Cl s
178 4.097404 10 H s 15 -2.829345 1 C px
Vector 62 Occ=0.000000D+00 E= 5.154778D-01
MO Center= -1.1D-01, -2.5D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.488551 2 C s 14 -11.286635 1 C s
80 -5.904142 3 Cl s 105 -5.341797 4 C s
109 3.776118 4 C s 177 -2.606485 10 H s
39 2.538734 2 C s 44 -2.412733 2 C px
178 -2.420325 10 H s 45 2.273343 2 C py
Vector 63 Occ=0.000000D+00 E= 5.222151D-01
MO Center= 2.2D-01, -5.2D-01, 9.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.654381 2 C s 39 -8.552619 2 C s
109 -6.724200 4 C s 46 3.036833 2 C pz
111 -2.918416 4 C py 45 -2.747217 2 C py
80 -2.500352 3 Cl s 35 2.275360 2 C s
64 -1.831327 3 Cl s 44 1.642250 2 C px
Vector 64 Occ=0.000000D+00 E= 5.465874D-01
MO Center= 2.6D-02, -9.5D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.762131 4 C s 109 -4.253695 4 C s
138 2.879365 6 H s 43 2.727212 2 C s
10 -2.382684 1 C s 46 -2.315461 2 C pz
110 -1.928484 4 C px 14 -1.911566 1 C s
101 -1.863152 4 C s 168 1.863310 9 H s
Vector 65 Occ=0.000000D+00 E= 5.546874D-01
MO Center= -2.5D-01, -3.4D-01, -5.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.284713 2 C s 10 -6.163121 1 C s
14 5.198439 1 C s 35 -3.348733 2 C s
177 -3.200397 10 H s 80 -2.423425 3 Cl s
158 -2.176927 8 H s 16 -2.068749 1 C py
53 -1.994145 2 C dxx 56 -1.971764 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.685996D-01
MO Center= -3.6D-01, -7.9D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.826482 1 C s 105 6.773528 4 C s
80 -6.681213 3 Cl s 14 3.906651 1 C s
64 3.594589 3 Cl s 127 -3.287622 5 H s
39 -2.867275 2 C s 46 2.441311 2 C pz
6 -2.331365 1 C s 167 -2.062090 9 H s
Vector 67 Occ=0.000000D+00 E= 5.773615D-01
MO Center= -3.5D-01, -7.9D-01, -3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.153264 2 C s 14 -7.276521 1 C s
39 -6.095678 2 C s 80 -3.265466 3 Cl s
109 -2.571208 4 C s 167 2.371298 9 H s
12 1.874863 1 C py 110 1.806807 4 C px
106 -1.720738 4 C px 35 1.604208 2 C s
Vector 68 Occ=0.000000D+00 E= 5.858335D-01
MO Center= -1.5D-01, -1.1D+00, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -6.139288 4 C s 10 5.587437 1 C s
39 2.619563 2 C s 128 -2.595861 5 H s
168 2.449881 9 H s 137 2.362301 6 H s
6 -1.974568 1 C s 101 1.975559 4 C s
112 1.747795 4 C pz 110 -1.706894 4 C px
Vector 69 Occ=0.000000D+00 E= 5.969725D-01
MO Center= -1.2D+00, 4.4D-02, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.742913 2 C s 14 -5.408316 1 C s
10 -4.294477 1 C s 147 3.344808 7 H s
148 -2.606771 7 H s 44 -2.569041 2 C px
105 -2.483833 4 C s 12 -2.457302 1 C py
11 2.423215 1 C px 15 -2.269666 1 C px
Vector 70 Occ=0.000000D+00 E= 6.114109D-01
MO Center= -3.7D-01, -3.9D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.343864 1 C s 43 -5.490073 2 C s
80 -4.952394 3 Cl s 109 4.584097 4 C s
44 3.995266 2 C px 39 3.764314 2 C s
64 2.909467 3 Cl s 105 2.658266 4 C s
15 2.317085 1 C px 128 -2.186031 5 H s
Vector 71 Occ=0.000000D+00 E= 6.179746D-01
MO Center= -8.0D-01, -2.6D-01, -3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.971074 2 C s 39 9.466363 2 C s
109 -8.199249 4 C s 105 -3.432020 4 C s
11 -3.336045 1 C px 64 -2.762391 3 Cl s
10 -2.701100 1 C s 167 -2.649303 9 H s
40 -2.548865 2 C px 110 2.524841 4 C px
Vector 72 Occ=0.000000D+00 E= 6.194022D-01
MO Center= -7.5D-01, -6.9D-01, -8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.731921 2 C s 39 -4.617112 2 C s
109 -4.353254 4 C s 105 3.713006 4 C s
157 2.855173 8 H s 64 -2.356025 3 Cl s
14 -2.245119 1 C s 13 -2.185376 1 C pz
158 -1.976143 8 H s 10 -1.630176 1 C s
Vector 73 Occ=0.000000D+00 E= 6.368569D-01
MO Center= 5.6D-02, -4.4D-01, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.698809 2 C s 14 -14.984366 1 C s
39 12.823160 2 C s 109 -11.191083 4 C s
177 -6.210340 10 H s 10 -6.102350 1 C s
64 -5.936231 3 Cl s 105 -3.723867 4 C s
35 -2.802095 2 C s 15 -2.638185 1 C px
Vector 74 Occ=0.000000D+00 E= 6.615190D-01
MO Center= -2.0D-02, -7.7D-01, 8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.424650 2 C s 109 -10.944214 4 C s
10 9.081064 1 C s 64 -4.865997 3 Cl s
110 4.811452 4 C px 46 4.319069 2 C pz
157 -4.301672 8 H s 39 -3.739109 2 C s
137 -3.621952 6 H s 106 3.363101 4 C px
Vector 75 Occ=0.000000D+00 E= 6.708629D-01
MO Center= -1.7D-01, -7.3D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.125442 1 C s 10 6.202169 1 C s
109 -5.889895 4 C s 64 -5.837523 3 Cl s
80 4.155405 3 Cl s 137 2.998286 6 H s
157 -2.830509 8 H s 45 -2.778395 2 C py
167 -2.531128 9 H s 127 -2.475002 5 H s
Vector 76 Occ=0.000000D+00 E= 6.963913D-01
MO Center= -2.1D-02, -5.6D-01, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.292237 4 C s 39 9.775465 2 C s
80 -9.462345 3 Cl s 109 7.633528 4 C s
43 5.668005 2 C s 10 5.421733 1 C s
107 -4.696688 4 C py 45 4.548717 2 C py
41 -4.357956 2 C py 40 3.051325 2 C px
Vector 77 Occ=0.000000D+00 E= 7.327055D-01
MO Center= -2.3D-01, -2.7D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.916156 2 C s 109 -14.723625 4 C s
39 -12.536461 2 C s 80 -9.611249 3 Cl s
105 6.106923 4 C s 46 4.396897 2 C pz
35 4.273230 2 C s 111 -3.582400 4 C py
64 3.324439 3 Cl s 157 -3.256023 8 H s
Vector 78 Occ=0.000000D+00 E= 7.452282D-01
MO Center= -5.4D-01, -5.9D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.766990 2 C s 39 -13.808551 2 C s
14 -11.623458 1 C s 10 10.972335 1 C s
109 -5.792431 4 C s 40 4.834051 2 C px
11 3.519847 1 C px 35 3.529340 2 C s
44 -2.756664 2 C px 15 -2.576284 1 C px
Vector 79 Occ=0.000000D+00 E= 7.928831D-01
MO Center= -1.9D-01, -6.0D-02, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.030470 2 C s 39 -10.113153 2 C s
14 -9.404673 1 C s 10 5.097910 1 C s
105 3.441508 4 C s 35 2.784461 2 C s
11 2.116849 1 C px 80 -2.105128 3 Cl s
110 -2.082141 4 C px 15 -2.002045 1 C px
Vector 80 Occ=0.000000D+00 E= 8.159834D-01
MO Center= -3.5D-01, -6.5D-01, -5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.238096 1 C s 39 2.894920 2 C s
106 -2.371921 4 C px 105 -2.183552 4 C s
109 2.193486 4 C s 12 2.086687 1 C py
136 1.875991 6 H s 80 -1.659257 3 Cl s
147 -1.655852 7 H s 40 1.586704 2 C px
Vector 81 Occ=0.000000D+00 E= 8.490271D-01
MO Center= -3.4D-01, -3.7D-01, 3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.254114 1 C s 14 -4.575786 1 C s
39 -4.425533 2 C s 105 -2.767711 4 C s
43 2.625413 2 C s 64 2.281098 3 Cl s
6 -1.689940 1 C s 109 1.498455 4 C s
110 -1.449124 4 C px 11 1.412232 1 C px
Vector 82 Occ=0.000000D+00 E= 8.650789D-01
MO Center= 1.9D-01, 3.2D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.606178 2 C s 64 7.906320 3 Cl s
39 -6.245964 2 C s 80 -5.076193 3 Cl s
63 -2.934238 3 Cl s 105 -2.299403 4 C s
90 -1.828388 3 Cl dxx 10 1.781719 1 C s
35 1.616038 2 C s 93 -1.568562 3 Cl dyy
Vector 83 Occ=0.000000D+00 E= 9.147900D-01
MO Center= -5.5D-01, -6.6D-01, -3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.976984 2 C s 80 -2.140797 3 Cl s
109 -1.928880 4 C s 40 -1.464322 2 C px
136 -1.403696 6 H s 44 1.372720 2 C px
106 1.344250 4 C px 42 -1.329606 2 C pz
41 1.272579 2 C py 10 -1.156664 1 C s
Vector 84 Occ=0.000000D+00 E= 9.660045D-01
MO Center= -6.2D-02, -1.3D+00, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.725964 4 C px 39 2.685487 2 C s
43 -2.037623 2 C s 42 1.697731 2 C pz
40 -1.513297 2 C px 105 -1.456122 4 C s
108 -1.278764 4 C pz 136 -1.275182 6 H s
14 1.257318 1 C s 126 1.183199 5 H s
Vector 85 Occ=0.000000D+00 E= 9.744027D-01
MO Center= 5.7D-02, -9.7D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.018888 2 C s 109 -6.078443 4 C s
10 -4.968751 1 C s 105 4.095713 4 C s
64 3.452394 3 Cl s 39 -3.022187 2 C s
42 -2.505331 2 C pz 80 -2.033091 3 Cl s
40 -1.800507 2 C px 6 1.553241 1 C s
Vector 86 Occ=0.000000D+00 E= 1.014029D+00
MO Center= -5.1D-01, -4.2D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.364269 2 C pz 39 4.320778 2 C s
40 -3.236585 2 C px 41 -2.987919 2 C py
105 -2.835275 4 C s 176 2.568906 10 H s
106 2.122716 4 C px 177 2.051507 10 H s
13 -1.771945 1 C pz 43 -1.723181 2 C s
Vector 87 Occ=0.000000D+00 E= 1.045036D+00
MO Center= -4.3D-01, -7.5D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.555429 2 C s 43 -4.167671 2 C s
10 -3.075358 1 C s 105 -3.057661 4 C s
64 2.556080 3 Cl s 14 2.523786 1 C s
46 -2.306464 2 C pz 41 -2.059983 2 C py
109 1.881223 4 C s 110 -1.724752 4 C px
Vector 88 Occ=0.000000D+00 E= 1.060820D+00
MO Center= 8.7D-02, -6.6D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.843815 3 Cl s 39 5.363799 2 C s
14 2.487324 1 C s 35 -2.003871 2 C s
63 1.934663 3 Cl s 177 -1.576057 10 H s
58 -1.458371 2 C dzz 41 1.430420 2 C py
78 1.277035 3 Cl py 90 1.156262 3 Cl dxx
Vector 89 Occ=0.000000D+00 E= 1.092542D+00
MO Center= -6.9D-01, -5.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.391712 2 C s 105 -5.554424 4 C s
39 4.629280 2 C s 109 -2.270013 4 C s
12 -2.013465 1 C py 80 -1.845333 3 Cl s
101 1.756309 4 C s 107 -1.620726 4 C py
64 -1.582791 3 Cl s 14 -1.497152 1 C s
Vector 90 Occ=0.000000D+00 E= 1.112401D+00
MO Center= -2.8D-01, -1.0D+00, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.836082 1 C s 43 -2.376242 2 C s
41 2.206454 2 C py 109 -2.150836 4 C s
105 1.984462 4 C s 64 1.905085 3 Cl s
12 -1.761896 1 C py 40 -1.753407 2 C px
39 -1.541789 2 C s 146 1.378334 7 H s
Vector 91 Occ=0.000000D+00 E= 1.161858D+00
MO Center= -9.0D-01, -4.2D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.052440 2 C pz 13 -3.906244 1 C pz
10 -3.638687 1 C s 39 2.550761 2 C s
43 2.196654 2 C s 64 -1.830381 3 Cl s
6 1.746084 1 C s 166 -1.724086 9 H s
41 1.677839 2 C py 35 -1.575382 2 C s
Vector 92 Occ=0.000000D+00 E= 1.190694D+00
MO Center= -9.6D-01, -3.5D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.253673 2 C s 39 7.094643 2 C s
14 -4.842858 1 C s 10 -4.691034 1 C s
64 -3.792162 3 Cl s 105 -3.336053 4 C s
109 -2.720142 4 C s 44 -2.429936 2 C px
6 2.234144 1 C s 27 2.220307 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.202272D+00
MO Center= -5.0D-01, -8.0D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.952308 2 C s 109 -4.381645 4 C s
41 4.064707 2 C py 10 -2.946381 1 C s
46 2.861250 2 C pz 105 -2.789475 4 C s
101 2.772081 4 C s 64 -2.705201 3 Cl s
119 2.495610 4 C dxx 45 -2.390869 2 C py
Vector 94 Occ=0.000000D+00 E= 1.217778D+00
MO Center= -3.0D-01, -7.7D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.335271 2 C s 43 -4.257122 2 C s
14 3.558773 1 C s 42 2.288613 2 C pz
109 2.069915 4 C s 10 -1.935915 1 C s
41 -1.934541 2 C py 64 -1.787700 3 Cl s
35 -1.757672 2 C s 12 1.417512 1 C py
Vector 95 Occ=0.000000D+00 E= 1.241252D+00
MO Center= -4.7D-01, -7.3D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.103056 4 C s 43 -4.468630 2 C s
101 -3.916656 4 C s 119 -2.793584 4 C dxx
124 -2.732481 4 C dzz 10 -2.698042 1 C s
46 -2.572949 2 C pz 122 -1.724673 4 C dyy
6 1.672383 1 C s 80 1.673238 3 Cl s
Vector 96 Occ=0.000000D+00 E= 1.272368D+00
MO Center= -3.5D-01, -8.5D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.309183 2 C s 105 -10.039738 4 C s
39 9.182069 2 C s 14 -4.790072 1 C s
107 -4.060995 4 C py 10 -3.738222 1 C s
80 -2.603336 3 Cl s 101 2.531105 4 C s
106 2.238776 4 C px 124 2.221525 4 C dzz
Vector 97 Occ=0.000000D+00 E= 1.288123D+00
MO Center= -7.0D-01, -6.5D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.589326 1 C s 105 -4.089745 4 C s
11 3.551334 1 C px 6 -3.237221 1 C s
29 -2.997341 1 C dzz 109 2.617511 4 C s
40 2.548918 2 C px 27 -2.318745 1 C dyy
157 -1.868470 8 H s 35 -1.647463 2 C s
Vector 98 Occ=0.000000D+00 E= 1.321017D+00
MO Center= -2.2D-02, -8.0D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.513826 2 C s 40 4.238721 2 C px
10 3.410152 1 C s 109 3.162100 4 C s
11 2.415021 1 C px 107 -1.946847 4 C py
24 1.934504 1 C dxx 105 -1.819087 4 C s
127 -1.717486 5 H s 110 -1.669840 4 C px
Vector 99 Occ=0.000000D+00 E= 1.342537D+00
MO Center= -8.6D-01, -5.1D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.316866 4 C s 41 3.316220 2 C py
10 -3.101695 1 C s 43 -2.954337 2 C s
14 2.821355 1 C s 64 -2.755706 3 Cl s
107 2.604178 4 C py 80 2.551020 3 Cl s
44 2.310750 2 C px 40 -2.272146 2 C px
Vector 100 Occ=0.000000D+00 E= 1.344479D+00
MO Center= -5.9D-01, -5.8D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.574923 2 C s 39 7.399703 2 C s
109 6.092482 4 C s 105 -4.579412 4 C s
10 2.817017 1 C s 58 -2.807486 2 C dzz
14 2.729446 1 C s 35 -2.732239 2 C s
41 -2.207167 2 C py 11 1.859112 1 C px
Vector 101 Occ=0.000000D+00 E= 1.389811D+00
MO Center= -8.0D-01, -3.4D-01, -6.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.760315 1 C s 43 -2.717936 2 C s
40 -2.624265 2 C px 39 -2.364987 2 C s
119 2.216396 4 C dxx 136 -2.082928 6 H s
101 1.933056 4 C s 11 1.861207 1 C px
10 -1.656247 1 C s 122 1.628438 4 C dyy
Vector 102 Occ=0.000000D+00 E= 1.405195D+00
MO Center= -3.6D-01, -5.0D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.199337 1 C s 39 -3.176323 2 C s
6 3.133166 1 C s 43 3.027246 2 C s
24 2.728946 1 C dxx 40 2.550532 2 C px
27 2.088903 1 C dyy 146 -2.062536 7 H s
29 1.718340 1 C dzz 57 1.726708 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.437249D+00
MO Center= -6.5D-01, -5.4D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.218066 2 C s 146 -2.728729 7 H s
10 -2.680939 1 C s 101 2.525364 4 C s
39 -2.464285 2 C s 119 2.369709 4 C dxx
41 2.269768 2 C py 27 2.186340 1 C dyy
14 -2.141441 1 C s 177 -2.120512 10 H s
Vector 104 Occ=0.000000D+00 E= 1.458732D+00
MO Center= -1.7D-01, -1.0D+00, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.124005 2 C s 39 -6.600921 2 C s
109 -3.402553 4 C s 40 3.160073 2 C px
6 2.960527 1 C s 14 -2.914502 1 C s
29 2.746164 1 C dzz 56 2.745918 2 C dyy
24 2.697703 1 C dxx 35 2.559457 2 C s
Vector 105 Occ=0.000000D+00 E= 1.487108D+00
MO Center= -4.4D-01, -1.9D-01, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.260331 2 C s 109 -6.865483 4 C s
39 5.983189 2 C s 177 -3.714775 10 H s
14 -3.615692 1 C s 80 -2.918811 3 Cl s
28 -1.917074 1 C dyz 10 -1.833981 1 C s
26 1.565401 1 C dxz 40 -1.438222 2 C px
Vector 106 Occ=0.000000D+00 E= 1.492403D+00
MO Center= 4.8D-01, -1.3D+00, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.613443 2 C s 43 -5.975974 2 C s
10 -3.544969 1 C s 109 3.516040 4 C s
137 -2.891083 6 H s 106 2.340444 4 C px
126 2.050677 5 H s 35 -2.023406 2 C s
56 -1.896229 2 C dyy 121 1.776335 4 C dxz
Vector 107 Occ=0.000000D+00 E= 1.504816D+00
MO Center= -1.1D+00, -7.4D-01, -6.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.812498 4 C s 109 -5.804363 4 C s
43 4.830960 2 C s 39 -3.495001 2 C s
166 -3.437838 9 H s 28 2.970815 1 C dyz
156 2.774733 8 H s 35 2.569192 2 C s
13 -2.552986 1 C pz 167 -2.537742 9 H s
Vector 108 Occ=0.000000D+00 E= 1.515767D+00
MO Center= -5.0D-01, -6.7D-01, -2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.835991 1 C s 43 -5.411309 2 C s
6 -4.436761 1 C s 29 -4.358211 1 C dzz
14 -3.001890 1 C s 24 -2.954725 1 C dxx
27 -2.748086 1 C dyy 109 2.754035 4 C s
156 2.721651 8 H s 39 -2.419808 2 C s
Vector 109 Occ=0.000000D+00 E= 1.533379D+00
MO Center= -3.1D-01, -1.1D+00, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.670095 2 C s 10 8.654665 1 C s
39 -7.730646 2 C s 6 -4.210625 1 C s
105 3.619540 4 C s 35 3.569163 2 C s
14 -3.351486 1 C s 29 -3.187671 1 C dzz
58 3.096638 2 C dzz 80 -2.963724 3 Cl s
Vector 110 Occ=0.000000D+00 E= 1.580241D+00
MO Center= -3.2D-01, -6.7D-01, -3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.859172 4 C s 109 -5.121493 4 C s
43 2.917968 2 C s 14 2.877611 1 C s
39 -2.852583 2 C s 26 -2.631943 1 C dxz
57 2.567951 2 C dyz 124 -2.485032 4 C dzz
166 2.310014 9 H s 122 -2.253770 4 C dyy
Vector 111 Occ=0.000000D+00 E= 1.598438D+00
MO Center= -5.3D-01, -5.9D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.395299 2 C s 43 -10.073806 2 C s
10 -9.772936 1 C s 109 6.452035 4 C s
35 -5.001520 2 C s 58 -4.438385 2 C dzz
56 -4.209801 2 C dyy 53 -3.974088 2 C dxx
105 -3.265903 4 C s 46 -2.420464 2 C pz
Vector 112 Occ=0.000000D+00 E= 1.623658D+00
MO Center= -6.7D-01, -3.2D-01, -4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.286602 2 C s 105 -5.960530 4 C s
10 4.596063 1 C s 14 -3.963217 1 C s
176 -3.692097 10 H s 55 -3.488952 2 C dxz
26 -3.093304 1 C dxz 177 -2.868737 10 H s
39 2.788787 2 C s 80 -2.139192 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.637283D+00
MO Center= -1.3D+00, -2.7D-01, -5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.951455 2 C s 14 9.628103 1 C s
43 -5.730573 2 C s 105 -5.303774 4 C s
35 -4.855268 2 C s 58 -4.018551 2 C dzz
6 3.527500 1 C s 176 3.448094 10 H s
11 -3.224568 1 C px 54 -2.947602 2 C dxy
Vector 114 Occ=0.000000D+00 E= 1.730200D+00
MO Center= -1.7D-01, -6.2D-01, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.406067 3 Cl s 136 -5.114609 6 H s
109 4.574432 4 C s 119 4.350854 4 C dxx
10 4.270039 1 C s 80 -3.460190 3 Cl s
101 3.210479 4 C s 27 -3.031754 1 C dyy
6 -2.978611 1 C s 146 2.728090 7 H s
Vector 115 Occ=0.000000D+00 E= 1.763576D+00
MO Center= -2.3D-01, -4.6D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.733591 2 C s 80 -4.792471 3 Cl s
14 4.644085 1 C s 126 -4.112158 5 H s
6 3.902960 1 C s 64 3.752073 3 Cl s
54 3.578030 2 C dxy 123 -3.151444 4 C dyz
101 2.675232 4 C s 120 2.657613 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.818423D+00
MO Center= 2.1D-01, 1.9D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.756840 3 Cl s 39 -5.948186 2 C s
80 -4.946627 3 Cl s 90 -4.122567 3 Cl dxx
93 -4.107317 3 Cl dyy 95 -4.119965 3 Cl dzz
35 3.272097 2 C s 53 3.074600 2 C dxx
136 3.021534 6 H s 101 -2.897821 4 C s
Vector 117 Occ=0.000000D+00 E= 2.337267D+00
MO Center= 3.8D-01, 8.4D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.144544 4 C s 74 -1.563153 3 Cl px
43 -1.539777 2 C s 14 -1.460731 1 C s
71 1.405024 3 Cl px 75 1.310055 3 Cl py
72 -1.173094 3 Cl py 77 0.926845 3 Cl px
78 -0.833947 3 Cl py 44 -0.676358 2 C px
Vector 118 Occ=0.000000D+00 E= 2.354036D+00
MO Center= 4.6D-01, 9.5D-01, 6.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595852 2 C s 39 -2.776929 2 C s
76 1.557880 3 Cl pz 73 -1.399931 3 Cl pz
80 -1.309032 3 Cl s 74 -1.282727 3 Cl px
109 -1.191540 4 C s 14 -1.178067 1 C s
71 1.136058 3 Cl px 10 1.099390 1 C s
Vector 119 Occ=0.000000D+00 E= 2.439079D+00
MO Center= 4.3D-01, 8.3D-01, 6.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.655443 2 C s 39 3.210753 2 C s
14 -2.164215 1 C s 105 -2.010769 4 C s
10 -1.897687 1 C s 109 -1.606739 4 C s
85 1.194659 3 Cl dxy 6 0.836119 1 C s
86 -0.764874 3 Cl dxz 46 0.760836 2 C pz
Vector 120 Occ=0.000000D+00 E= 2.458939D+00
MO Center= 4.4D-01, 8.8D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.967724 2 C s 105 -1.972878 4 C s
10 1.797105 1 C s 109 -1.733807 4 C s
14 1.382344 1 C s 80 -0.958644 3 Cl s
107 -0.931488 4 C py 40 0.888271 2 C px
86 -0.840275 3 Cl dxz 46 0.823204 2 C pz
Vector 121 Occ=0.000000D+00 E= 2.472111D+00
MO Center= 4.2D-01, 7.7D-01, 6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.041720 3 Cl s 75 1.529605 3 Cl py
42 1.314601 2 C pz 76 1.286664 3 Cl pz
109 -1.232208 4 C s 72 -1.138399 3 Cl py
43 -1.078443 2 C s 45 -1.080728 2 C py
73 -0.943102 3 Cl pz 39 0.919848 2 C s
Vector 122 Occ=0.000000D+00 E= 2.524101D+00
MO Center= 1.3D-01, 5.6D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.634246 2 C s 40 -1.481649 2 C px
10 -1.281178 1 C s 86 1.130586 3 Cl dxz
101 1.130791 4 C s 126 -1.067106 5 H s
136 -1.068196 6 H s 156 1.043805 8 H s
43 0.950120 2 C s 92 -0.922707 3 Cl dxz
Vector 123 Occ=0.000000D+00 E= 2.570649D+00
MO Center= 3.6D-01, 6.7D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044218 2 C s 14 2.926210 1 C s
43 -2.764478 2 C s 109 1.535535 4 C s
41 -1.232887 2 C py 46 1.190838 2 C pz
105 -1.022582 4 C s 80 -0.989728 3 Cl s
42 0.942752 2 C pz 177 0.937271 10 H s
Vector 124 Occ=0.000000D+00 E= 2.647978D+00
MO Center= -1.0D+00, -2.3D-01, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.080196 2 C s 176 2.719739 10 H s
146 -2.647959 7 H s 39 -2.569512 2 C s
109 -2.571210 4 C s 156 2.230369 8 H s
13 -1.840833 1 C pz 42 1.697241 2 C pz
136 -1.504028 6 H s 14 -1.329320 1 C s
Vector 125 Occ=0.000000D+00 E= 2.724406D+00
MO Center= 2.7D-01, 4.1D-01, 3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.456002 3 Cl s 43 -4.106793 2 C s
39 -3.357747 2 C s 14 1.628504 1 C s
94 1.565666 3 Cl dyz 90 -1.523730 3 Cl dxx
42 -1.433836 2 C pz 63 -1.368995 3 Cl s
88 -1.253301 3 Cl dyz 136 -1.257481 6 H s
Vector 126 Occ=0.000000D+00 E= 2.748364D+00
MO Center= -3.3D-01, -7.1D-01, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.524035 3 Cl s 109 3.908154 4 C s
166 -3.101135 9 H s 136 2.909802 6 H s
43 -1.587526 2 C s 14 -1.534316 1 C s
45 1.438275 2 C py 41 -1.400342 2 C py
101 -1.266823 4 C s 80 -1.243081 3 Cl s
Vector 127 Occ=0.000000D+00 E= 2.773588D+00
MO Center= 2.2D-01, -1.4D+00, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.748989 5 H s 109 2.211036 4 C s
43 -1.477965 2 C s 128 -1.454197 5 H s
14 1.429060 1 C s 101 -1.371411 4 C s
108 -1.335576 4 C pz 125 -1.231324 5 H s
110 -1.038976 4 C px 44 1.022236 2 C px
Vector 128 Occ=0.000000D+00 E= 2.843909D+00
MO Center= -2.5D-01, -6.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -2.312884 7 H s 10 2.257495 1 C s
14 -2.160162 1 C s 136 2.107013 6 H s
43 1.464431 2 C s 101 -1.328924 4 C s
39 -1.308705 2 C s 12 1.233304 1 C py
156 -1.039164 8 H s 119 -0.915564 4 C dxx
Vector 129 Occ=0.000000D+00 E= 2.871016D+00
MO Center= 2.8D-01, -1.0D+00, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.710188 2 C s 176 2.427213 10 H s
136 2.203785 6 H s 126 -2.153096 5 H s
106 -1.808648 4 C px 146 -1.744503 7 H s
110 1.502787 4 C px 12 1.423783 1 C py
109 -1.344985 4 C s 166 1.332118 9 H s
Vector 130 Occ=0.000000D+00 E= 2.933792D+00
MO Center= -1.5D-01, -3.5D-01, -6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.539038 10 H s 42 2.113601 2 C pz
156 -1.773794 8 H s 136 -1.747579 6 H s
41 -1.547750 2 C py 35 -1.495753 2 C s
178 -1.462861 10 H s 106 1.440652 4 C px
46 -1.398089 2 C pz 146 1.368627 7 H s
Vector 131 Occ=0.000000D+00 E= 2.975835D+00
MO Center= -6.2D-01, -7.8D-01, -4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.610985 1 C s 43 -5.327428 2 C s
166 3.053403 9 H s 156 2.622169 8 H s
136 2.226756 6 H s 10 -2.087517 1 C s
101 -2.012403 4 C s 6 -1.807159 1 C s
109 1.695590 4 C s 126 1.634634 5 H s
Vector 132 Occ=0.000000D+00 E= 3.039263D+00
MO Center= -4.4D-01, -7.6D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.618656 8 H s 10 2.439573 1 C s
126 2.114872 5 H s 105 -1.512726 4 C s
166 -1.340715 9 H s 106 1.176817 4 C px
123 0.968610 4 C dyz 43 0.879699 2 C s
36 0.871616 2 C px 164 0.867670 8 H pz
Vector 133 Occ=0.000000D+00 E= 3.141390D+00
MO Center= -4.2D-01, -6.1D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.494030 7 H s 136 1.909797 6 H s
105 -1.669536 4 C s 43 -1.477736 2 C s
109 1.457399 4 C s 12 -1.270665 1 C py
10 -1.023029 1 C s 176 -0.855741 10 H s
126 0.832006 5 H s 120 0.797551 4 C dxy
Vector 134 Occ=0.000000D+00 E= 3.204916D+00
MO Center= -8.5D-01, -6.2D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.095546 9 H s 43 -1.869063 2 C s
176 -1.405462 10 H s 28 -1.223646 1 C dyz
42 -1.217026 2 C pz 13 1.143676 1 C pz
156 -1.049309 8 H s 40 0.953598 2 C px
80 0.893500 3 Cl s 26 -0.832847 1 C dxz
Vector 135 Occ=0.000000D+00 E= 3.243115D+00
MO Center= -1.0D+00, -5.2D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.632450 2 C s 109 -1.902525 4 C s
156 1.745761 8 H s 39 -1.690522 2 C s
14 -1.542119 1 C s 146 -1.316113 7 H s
26 1.134043 1 C dxz 40 0.849088 2 C px
20 -0.829157 1 C dxz 176 -0.816929 10 H s
Vector 136 Occ=0.000000D+00 E= 3.276426D+00
MO Center= 2.0D-01, -1.4D+00, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.137894 5 H s 105 -1.907361 4 C s
43 1.402173 2 C s 121 1.268380 4 C dxz
123 1.088293 4 C dyz 10 -1.080646 1 C s
166 1.080156 9 H s 156 1.048733 8 H s
115 -0.975357 4 C dxz 146 0.929938 7 H s
Vector 137 Occ=0.000000D+00 E= 3.293404D+00
MO Center= 1.6D-01, -1.2D+00, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.586602 1 C s 39 -1.722039 2 C s
40 1.540930 2 C px 120 -1.515712 4 C dxy
109 1.499697 4 C s 166 -1.291211 9 H s
114 1.005414 4 C dxy 106 -0.879410 4 C px
53 0.846026 2 C dxx 177 -0.840992 10 H s
Vector 138 Occ=0.000000D+00 E= 3.345773D+00
MO Center= 2.3D-01, -9.2D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.316627 2 C s 109 -1.905202 4 C s
39 -1.687911 2 C s 42 -1.652818 2 C pz
35 1.635963 2 C s 80 -1.492214 3 Cl s
156 1.460171 8 H s 64 1.445069 3 Cl s
41 -1.430167 2 C py 53 1.247792 2 C dxx
Vector 139 Occ=0.000000D+00 E= 3.403051D+00
MO Center= -1.3D-01, -1.0D+00, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.051866 4 C s 10 -3.082820 1 C s
41 1.496377 2 C py 6 1.384787 1 C s
120 -1.243660 4 C dxy 137 1.249479 6 H s
29 1.219545 1 C dzz 106 -1.152076 4 C px
107 1.117523 4 C py 110 -1.085084 4 C px
Vector 140 Occ=0.000000D+00 E= 3.422177D+00
MO Center= -7.0D-01, -4.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.388209 1 C s 39 -3.098794 2 C s
43 -3.104768 2 C s 11 2.504064 1 C px
126 -2.217577 5 H s 40 2.142444 2 C px
109 2.044516 4 C s 6 -1.672358 1 C s
101 1.665596 4 C s 176 -1.553318 10 H s
Vector 141 Occ=0.000000D+00 E= 3.452719D+00
MO Center= 2.1D-02, -6.9D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -1.562000 2 C s 6 1.538717 1 C s
156 -1.504398 8 H s 43 -1.496717 2 C s
146 -1.414799 7 H s 39 1.311418 2 C s
109 1.314952 4 C s 53 -1.286438 2 C dxx
57 1.279515 2 C dyz 27 1.216722 1 C dyy
Vector 142 Occ=0.000000D+00 E= 3.511038D+00
MO Center= -5.9D-01, -5.7D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.636005 2 C s 109 -2.164157 4 C s
136 -2.093337 6 H s 101 2.006551 4 C s
42 -1.729620 2 C pz 41 1.698211 2 C py
40 -1.424816 2 C px 119 1.412030 4 C dxx
176 -1.383850 10 H s 126 -1.375972 5 H s
Vector 143 Occ=0.000000D+00 E= 3.525632D+00
MO Center= -4.2D-01, -5.8D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.206605 2 C s 10 -2.499725 1 C s
40 -2.324531 2 C px 105 -1.896696 4 C s
43 -1.726117 2 C s 11 -1.678276 1 C px
101 1.520676 4 C s 42 1.421410 2 C pz
14 1.351391 1 C s 26 -1.332767 1 C dxz
Vector 144 Occ=0.000000D+00 E= 3.538857D+00
MO Center= -1.1D+00, -3.4D-01, -5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.861235 1 C s 43 1.854066 2 C s
41 1.788390 2 C py 39 -1.560053 2 C s
25 -1.501486 1 C dxy 12 -1.398691 1 C py
11 1.268404 1 C px 28 1.269612 1 C dyz
42 1.190441 2 C pz 13 -1.145224 1 C pz
Vector 145 Occ=0.000000D+00 E= 3.558634D+00
MO Center= -6.0D-01, -5.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.794403 4 C s 109 -2.107832 4 C s
176 -1.827735 10 H s 40 -1.783521 2 C px
57 -1.752532 2 C dyz 156 -1.761144 8 H s
10 -1.663951 1 C s 39 -1.655287 2 C s
107 1.565701 4 C py 41 1.529867 2 C py
Vector 146 Occ=0.000000D+00 E= 3.588369D+00
MO Center= -4.2D-01, -5.8D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.890203 2 C s 109 2.684438 4 C s
43 -2.355036 2 C s 105 -2.257703 4 C s
42 1.835129 2 C pz 41 -1.648191 2 C py
106 1.522668 4 C px 176 1.475879 10 H s
58 -1.235732 2 C dzz 45 1.212960 2 C py
Vector 147 Occ=0.000000D+00 E= 3.631276D+00
MO Center= -5.3D-02, -6.0D-01, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.118587 4 C s 39 3.032915 2 C s
54 -2.472352 2 C dxy 55 2.225102 2 C dxz
43 2.191821 2 C s 107 -2.164109 4 C py
25 -1.422055 1 C dxy 103 -1.333739 4 C py
80 -1.268363 3 Cl s 14 -1.223809 1 C s
Vector 148 Occ=0.000000D+00 E= 3.661515D+00
MO Center= -4.2D-01, -3.8D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.604512 2 C s 176 -3.482736 10 H s
6 3.141229 1 C s 156 -2.838237 8 H s
14 -2.466511 1 C s 166 -2.338624 9 H s
35 2.165862 2 C s 29 2.089894 1 C dzz
40 1.931387 2 C px 56 1.818202 2 C dyy
Vector 149 Occ=0.000000D+00 E= 3.693833D+00
MO Center= -1.1D+00, -3.8D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.041623 8 H s 9 2.948171 1 C pz
166 2.788082 9 H s 28 -2.352371 1 C dyz
13 2.324429 1 C pz 57 2.026321 2 C dyz
176 2.003975 10 H s 43 1.902458 2 C s
27 -1.610250 1 C dyy 146 1.610087 7 H s
Vector 150 Occ=0.000000D+00 E= 3.711302D+00
MO Center= -6.0D-01, -4.9D-01, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.477290 2 C s 126 -2.978563 5 H s
146 2.634591 7 H s 109 -2.451440 4 C s
8 -2.310760 1 C py 101 2.039675 4 C s
166 -2.029789 9 H s 136 -1.725560 6 H s
25 1.643798 1 C dxy 119 1.506711 4 C dxx
Vector 151 Occ=0.000000D+00 E= 3.729091D+00
MO Center= -5.2D-01, -5.7D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.739366 2 C s 14 -3.010480 1 C s
109 -2.687020 4 C s 136 -2.503713 6 H s
101 2.374031 4 C s 176 -2.168687 10 H s
119 2.150227 4 C dxx 146 -2.144927 7 H s
58 1.922679 2 C dzz 166 1.857156 9 H s
Vector 152 Occ=0.000000D+00 E= 3.805305D+00
MO Center= -1.2D+00, -6.3D-01, -5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.790310 7 H s 120 -1.613150 4 C dxy
136 -1.594673 6 H s 54 -1.531337 2 C dxy
102 1.469720 4 C px 126 1.200444 5 H s
123 1.162439 4 C dyz 119 1.120003 4 C dxx
8 -1.076648 1 C py 27 -0.852659 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.844859D+00
MO Center= -7.0D-01, -9.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.303831 6 H s 102 2.173878 4 C px
120 -1.888933 4 C dxy 39 -1.660808 2 C s
146 1.656716 7 H s 123 1.574516 4 C dyz
126 1.500413 5 H s 119 1.370425 4 C dxx
109 -1.241904 4 C s 104 -1.075054 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.940631D+00
MO Center= -3.8D-01, -1.2D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.961494 2 C s 109 -0.827669 4 C s
25 -0.782834 1 C dxy 176 -0.777409 10 H s
129 0.578532 5 H px 136 0.549796 6 H s
8 0.533609 1 C py 102 -0.534817 4 C px
132 -0.513542 5 H px 106 0.501598 4 C px
Vector 155 Occ=0.000000D+00 E= 3.969244D+00
MO Center= 4.2D-01, -1.5D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.779845 1 C s 43 -2.570061 2 C s
15 0.875594 1 C px 105 0.870741 4 C s
44 0.817171 2 C px 11 -0.679085 1 C px
136 -0.677203 6 H s 140 0.628539 6 H py
143 -0.588934 6 H py 57 0.583434 2 C dyz
Vector 156 Occ=0.000000D+00 E= 3.979990D+00
MO Center= 7.9D-01, -1.8D+00, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.173427 2 C s 39 1.670143 2 C s
10 -0.980620 1 C s 80 -0.980228 3 Cl s
141 0.880012 6 H pz 109 -0.841268 4 C s
64 -0.816889 3 Cl s 144 -0.781447 6 H pz
108 0.737461 4 C pz 14 -0.729475 1 C s
Vector 157 Occ=0.000000D+00 E= 3.988204D+00
MO Center= -6.0D-01, -9.3D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.754555 1 C s 109 -1.553196 4 C s
43 1.512199 2 C s 46 1.337043 2 C pz
11 -1.314146 1 C px 136 -1.304083 6 H s
39 -1.226720 2 C s 80 -1.220176 3 Cl s
110 1.106840 4 C px 176 1.083486 10 H s
Vector 158 Occ=0.000000D+00 E= 4.043531D+00
MO Center= -1.1D+00, -3.1D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.213558 6 H s 39 1.203338 2 C s
42 1.188207 2 C pz 176 1.068605 10 H s
119 -0.888354 4 C dxx 64 -0.872236 3 Cl s
105 -0.869151 4 C s 177 0.853050 10 H s
35 -0.844338 2 C s 40 -0.766977 2 C px
Vector 159 Occ=0.000000D+00 E= 4.063275D+00
MO Center= -1.1D+00, -5.3D-01, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.318814 1 C s 43 -1.968637 2 C s
11 -1.246526 1 C px 44 0.987738 2 C px
39 -0.903248 2 C s 126 -0.904191 5 H s
147 -0.876635 7 H s 6 0.868271 1 C s
105 0.869982 4 C s 64 0.858789 3 Cl s
Vector 160 Occ=0.000000D+00 E= 4.101863D+00
MO Center= -2.9D-01, -1.5D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.902035 2 C s 43 -1.622029 2 C s
41 -1.488959 2 C py 105 -1.477583 4 C s
14 1.068964 1 C s 40 -1.045341 2 C px
64 0.873226 3 Cl s 136 0.727079 6 H s
166 -0.729275 9 H s 180 -0.678703 10 H py
Vector 161 Occ=0.000000D+00 E= 4.109863D+00
MO Center= -3.5D-01, -9.4D-01, -4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.235948 2 C s 105 -1.616013 4 C s
107 -1.218593 4 C py 101 1.026700 4 C s
13 0.875474 1 C pz 14 0.720909 1 C s
35 -0.719646 2 C s 119 0.718110 4 C dxx
157 -0.664889 8 H s 140 -0.624822 6 H py
Vector 162 Occ=0.000000D+00 E= 4.141458D+00
MO Center= -2.8D-01, -1.3D-01, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.060987 4 C s 41 1.340457 2 C py
42 -1.115532 2 C pz 39 -0.926542 2 C s
182 0.928962 10 H px 10 -0.921674 1 C s
107 0.925577 4 C py 179 -0.899421 10 H px
40 -0.846034 2 C px 43 -0.835736 2 C s
Vector 163 Occ=0.000000D+00 E= 4.154443D+00
MO Center= -1.4D+00, -2.5D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.956652 1 C py 41 -0.940819 2 C py
13 0.895060 1 C pz 10 0.867781 1 C s
28 0.807513 1 C dyz 160 0.778036 8 H py
163 -0.779304 8 H py 40 0.753054 2 C px
151 0.657353 7 H pz 154 -0.652426 7 H pz
Vector 164 Occ=0.000000D+00 E= 4.184728D+00
MO Center= -7.9D-01, -1.1D+00, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.163740 2 C s 105 -1.809615 4 C s
10 -1.367350 1 C s 107 -1.361409 4 C py
12 1.069264 1 C py 106 1.007370 4 C px
136 -0.894792 6 H s 41 -0.858741 2 C py
119 0.840232 4 C dxx 35 -0.693200 2 C s
Vector 165 Occ=0.000000D+00 E= 4.261445D+00
MO Center= -1.6D-01, -9.9D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.838364 2 C s 105 -3.003417 4 C s
136 1.929919 6 H s 126 1.863318 5 H s
121 1.737353 4 C dxz 43 1.613202 2 C s
103 1.489893 4 C py 10 -1.245892 1 C s
11 -1.188846 1 C px 37 1.114375 2 C py
Vector 166 Occ=0.000000D+00 E= 4.294615D+00
MO Center= -1.5D+00, -4.3D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.516995 2 C s 10 2.005650 1 C s
64 -1.861721 3 Cl s 109 -1.798919 4 C s
14 1.704115 1 C s 136 1.290665 6 H s
40 -1.257909 2 C px 7 -1.096547 1 C px
119 -1.097674 4 C dxx 156 -1.082168 8 H s
Vector 167 Occ=0.000000D+00 E= 4.539547D+00
MO Center= -3.3D-01, -8.1D-01, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.280356 2 C s 80 -3.168867 3 Cl s
14 2.221844 1 C s 64 1.724490 3 Cl s
109 -1.452598 4 C s 177 -1.281844 10 H s
63 1.023245 3 Cl s 6 0.999176 1 C s
46 0.982591 2 C pz 157 -0.908571 8 H s
Vector 168 Occ=0.000000D+00 E= 4.588728D+00
MO Center= 4.5D-01, 8.7D-01, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.214481 3 Cl s 63 6.835899 3 Cl s
90 -4.340293 3 Cl dxx 93 -4.292531 3 Cl dyy
95 -4.270442 3 Cl dzz 62 -3.698351 3 Cl s
109 3.518942 4 C s 84 -3.214185 3 Cl dxx
87 -3.217762 3 Cl dyy 89 -3.226651 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.808176D+00
MO Center= -2.1D-01, -9.3D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.546406 2 C px 43 -1.419768 2 C s
7 1.323362 1 C px 103 -1.202669 4 C py
40 1.136733 2 C px 64 -0.984170 3 Cl s
37 -0.944643 2 C py 80 0.940562 3 Cl s
6 0.896833 1 C s 24 0.893352 1 C dxx
Vector 170 Occ=0.000000D+00 E= 4.925770D+00
MO Center= 4.7D-01, -1.7D+00, -3.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.328026 2 C s 127 1.016980 5 H s
110 1.002185 4 C px 137 -0.968290 6 H s
102 -0.955407 4 C px 14 -0.909496 1 C s
114 0.896165 4 C dxy 104 0.825453 4 C pz
109 -0.814518 4 C s 139 -0.724472 6 H px
Vector 171 Occ=0.000000D+00 E= 4.966583D+00
MO Center= 2.1D-01, -5.2D-01, -7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.599556 2 C s 14 -1.780690 1 C s
177 -1.196948 10 H s 37 -1.028678 2 C py
56 0.985144 2 C dyy 109 -0.935294 4 C s
38 0.918405 2 C pz 178 -0.899814 10 H s
103 -0.889368 4 C py 101 -0.853831 4 C s
Vector 172 Occ=0.000000D+00 E= 5.036137D+00
MO Center= -1.7D+00, -6.2D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.382558 1 C pz 166 1.298858 9 H s
22 -1.202048 1 C dyz 64 -0.999656 3 Cl s
55 0.945302 2 C dxz 126 -0.933165 5 H s
80 0.834093 3 Cl s 176 0.829180 10 H s
20 -0.801676 1 C dxz 8 0.759222 1 C py
Vector 173 Occ=0.000000D+00 E= 5.052013D+00
MO Center= -1.6D+00, -3.7D-02, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.809731 2 C s 109 -2.427467 4 C s
8 1.397877 1 C py 146 -1.256569 7 H s
54 1.071986 2 C dxy 39 -1.018518 2 C s
150 0.901500 7 H py 19 -0.840003 1 C dxy
14 -0.804267 1 C s 9 -0.778080 1 C pz
Vector 174 Occ=0.000000D+00 E= 8.663865D+00
MO Center= 4.4D-01, -1.3D+00, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.328196 4 C s 105 5.034548 4 C s
39 4.671976 2 C s 43 -3.409466 2 C s
113 -2.872804 4 C dxx 116 -2.875929 4 C dyy
118 -2.868537 4 C dzz 35 2.581543 2 C s
119 -2.090632 4 C dxx 124 -2.059649 4 C dzz
Vector 175 Occ=0.000000D+00 E= 8.787028D+00
MO Center= -5.6D-01, -4.4D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.149327 2 C s 6 4.461331 1 C s
35 4.139709 2 C s 105 -3.803840 4 C s
10 3.580676 1 C s 43 -3.242347 2 C s
47 -2.339241 2 C dxx 52 -2.301822 2 C dzz
50 -2.270538 2 C dyy 58 -2.254589 2 C dzz
Vector 176 Occ=0.000000D+00 E= 8.824175D+00
MO Center= -9.2D-01, -4.3D-01, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.870695 1 C s 39 -5.698420 2 C s
6 4.829551 1 C s 35 -2.990332 2 C s
105 2.884178 4 C s 21 -2.530717 1 C dyy
23 -2.530140 1 C dzz 18 -2.461324 1 C dxx
27 -2.208179 1 C dyy 29 -2.219139 1 C dzz
Vector 177 Occ=0.000000D+00 E= 1.439980D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.024348 3 Cl s 63 4.806061 3 Cl s
61 -3.154049 3 Cl s 84 -2.580129 3 Cl dxx
87 -2.582600 3 Cl dyy 89 -2.582283 3 Cl dzz
90 -2.009119 3 Cl dxx 93 -1.995185 3 Cl dyy
95 -1.996107 3 Cl dzz 80 -1.478138 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.611804D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.570626 3 Cl pz 67 2.548579 3 Cl pz
69 -2.312195 3 Cl py 66 -2.292268 3 Cl py
43 1.842562 2 C s 73 -1.831865 3 Cl pz
72 1.645651 3 Cl py 109 -1.184463 4 C s
76 1.002887 3 Cl pz 75 -0.899388 3 Cl py
Vector 179 Occ=0.000000D+00 E= 2.613950D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.248637 3 Cl px 65 3.221252 3 Cl px
71 -2.316148 3 Cl px 74 1.268951 3 Cl px
69 -0.856147 3 Cl py 66 -0.849076 3 Cl py
70 -0.825498 3 Cl pz 67 -0.818680 3 Cl pz
72 0.612171 3 Cl py 77 -0.593770 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.720749D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.499535 3 Cl py 69 2.495834 3 Cl py
67 2.227687 3 Cl pz 70 2.224235 3 Cl pz
39 1.985646 2 C s 72 -1.939970 3 Cl py
73 -1.731460 3 Cl pz 43 -1.414995 2 C s
75 1.403680 3 Cl py 76 1.260265 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.457434D+01
MO Center= 4.5D-01, -1.4D+00, -2.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.156126 4 C s 101 5.679219 4 C s
39 5.093835 2 C s 97 -4.051711 4 C s
43 -3.416568 2 C s 116 -2.455715 4 C dyy
118 -2.449368 4 C dzz 113 -2.422714 4 C dxx
96 2.304107 4 C s 14 2.242567 1 C s
Vector 182 Occ=0.000000D+00 E= 3.496413D+01
MO Center= -1.2D+00, -3.8D-01, -5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.210535 1 C s 6 5.415893 1 C s
39 4.398807 2 C s 2 -4.059230 1 C s
105 -3.107499 4 C s 18 -2.483570 1 C dxx
24 -2.475845 1 C dxx 21 -2.449760 1 C dyy
23 -2.459764 1 C dzz 27 -2.379062 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535394D+01
MO Center= -2.5D-01, -4.5D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.220885 2 C s 10 -5.732391 1 C s
105 -4.507415 4 C s 35 3.956434 2 C s
31 -3.824434 2 C s 43 -3.643318 2 C s
58 -2.951154 2 C dzz 56 -2.833374 2 C dyy
53 -2.815036 2 C dxx 109 2.648974 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214014D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764393 3 Cl s
59 -1.555375 3 Cl s 64 1.153586 3 Cl s
63 1.091555 3 Cl s 62 0.778578 3 Cl s
84 -0.619341 3 Cl dxx 87 -0.619895 3 Cl dyy
89 -0.619791 3 Cl dzz 90 -0.455914 3 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.026653D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.653966 3 Cl s 59 0.411445 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.061673D+01
MO Center= -4.4D-02, -3.0D-01, -5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.566551 2 C s 31 0.453183 2 C s
39 0.072579 2 C s 43 -0.026678 2 C s
Vector 3 Occ=1.000000D+00 E=-1.056013D+01
MO Center= 5.6D-01, -1.6D+00, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.566415 4 C s 97 0.452758 4 C s
105 0.052592 4 C s 101 0.034211 4 C s
Vector 4 Occ=1.000000D+00 E=-1.054196D+01
MO Center= -1.6D+00, -3.1D-01, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566353 1 C s 2 0.453587 1 C s
10 0.052620 1 C s 6 0.030933 1 C s
Vector 5 Occ=1.000000D+00 E=-9.808502D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.615790 3 Cl s 61 0.498166 3 Cl s
60 -0.327470 3 Cl s 59 -0.121957 3 Cl s
64 0.025756 3 Cl s
Vector 6 Occ=1.000000D+00 E=-7.531517D+00
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.901437 3 Cl pz 66 0.727763 3 Cl py
65 0.436706 3 Cl px 70 0.244343 3 Cl pz
69 0.197277 3 Cl py 68 0.118374 3 Cl px
73 0.033626 3 Cl pz 72 0.027486 3 Cl py
Vector 7 Occ=1.000000D+00 E=-7.527171D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.942680 3 Cl px 67 -0.729543 3 Cl pz
66 0.338001 3 Cl py 68 0.255429 3 Cl px
70 -0.197674 3 Cl pz 69 0.091587 3 Cl py
71 0.034056 3 Cl px 73 -0.026386 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.526910D+00
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.943358 3 Cl py 65 -0.675007 3 Cl px
67 -0.435144 3 Cl pz 69 0.255611 3 Cl py
68 -0.182895 3 Cl px 70 -0.117900 3 Cl pz
72 0.034415 3 Cl py
Vector 9 Occ=1.000000D+00 E=-9.638266D-01
MO Center= 1.1D-01, 2.4D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.462385 3 Cl s 35 0.306856 2 C s
62 -0.272787 3 Cl s 64 0.168160 3 Cl s
61 -0.142327 3 Cl s 6 0.141012 1 C s
101 0.117295 4 C s 31 -0.105076 2 C s
80 0.104905 3 Cl s 60 0.072455 3 Cl s
Vector 10 Occ=1.000000D+00 E=-8.529668D-01
MO Center= -2.5D-01, 7.6D-02, 5.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.454912 3 Cl s 6 -0.268702 1 C s
62 -0.268409 3 Cl s 35 -0.205720 2 C s
64 0.203385 3 Cl s 61 -0.140127 3 Cl s
101 -0.140239 4 C s 2 0.095505 1 C s
80 0.086974 3 Cl s 39 -0.084000 2 C s
Vector 11 Occ=1.000000D+00 E=-7.717582D-01
MO Center= -4.1D-01, -8.0D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.313398 4 C s 6 0.306052 1 C s
105 -0.156487 4 C s 10 0.129066 1 C s
35 -0.117775 2 C s 97 0.115730 4 C s
2 -0.109104 1 C s 36 -0.102070 2 C px
63 0.090726 3 Cl s 96 0.076340 4 C s
Vector 12 Occ=1.000000D+00 E=-6.609005D-01
MO Center= 9.8D-03, -7.3D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298368 2 C s 101 -0.233910 4 C s
105 -0.134912 4 C s 6 -0.131925 1 C s
63 -0.130206 3 Cl s 176 0.112853 10 H s
126 -0.109349 5 H s 175 0.108062 10 H s
39 0.098569 2 C s 31 -0.093457 2 C s
Vector 13 Occ=1.000000D+00 E=-5.541727D-01
MO Center= -4.9D-02, -6.8D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221482 2 C s 102 0.159703 4 C px
136 0.160181 6 H s 38 -0.158068 2 C pz
42 -0.118012 2 C pz 98 0.116144 4 C px
135 0.113403 6 H s 9 -0.109562 1 C pz
34 -0.103160 2 C pz 176 0.099937 10 H s
Vector 14 Occ=1.000000D+00 E=-5.171740D-01
MO Center= -6.5D-01, -2.6D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182789 1 C py 37 0.164526 2 C py
166 -0.152734 9 H s 76 -0.141702 3 Cl pz
74 -0.137608 3 Cl px 64 -0.132464 3 Cl s
4 0.125264 1 C py 12 0.116001 1 C py
165 -0.113983 9 H s 41 0.106975 2 C py
Vector 15 Occ=1.000000D+00 E=-4.991522D-01
MO Center= -3.4D-01, -8.6D-01, -6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.172682 5 H s 36 0.157332 2 C px
103 0.147488 4 C py 156 0.140675 8 H s
75 -0.138573 3 Cl py 7 -0.134811 1 C px
125 -0.123349 5 H s 9 0.122390 1 C pz
38 0.106744 2 C pz 99 0.105094 4 C py
Vector 16 Occ=1.000000D+00 E=-4.479503D-01
MO Center= -4.8D-02, -5.8D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.184609 2 C px 7 0.172807 1 C px
76 0.168831 3 Cl pz 40 -0.153700 2 C px
102 0.143581 4 C px 136 0.139098 6 H s
75 0.136000 3 Cl py 106 0.125994 4 C px
126 -0.120251 5 H s 32 -0.118727 2 C px
Vector 17 Occ=1.000000D+00 E=-4.415480D-01
MO Center= -9.8D-01, -2.2D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205456 2 C s 8 -0.173546 1 C py
156 0.168596 8 H s 146 -0.162473 7 H s
9 0.156075 1 C pz 76 -0.144461 3 Cl pz
12 -0.138720 1 C py 37 0.126078 2 C py
155 0.125617 8 H s 13 0.121928 1 C pz
Vector 18 Occ=1.000000D+00 E=-4.271468D-01
MO Center= -5.2D-01, -1.3D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.230467 3 Cl py 166 -0.155144 9 H s
76 0.154027 3 Cl pz 66 -0.146272 3 Cl py
9 0.136350 1 C pz 8 0.133395 1 C py
43 0.129999 2 C s 38 -0.127057 2 C pz
42 -0.123258 2 C pz 78 0.121242 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.749522D-01
MO Center= 3.8D-01, 7.2D-01, 5.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.317621 3 Cl px 75 -0.316995 3 Cl py
76 0.266528 3 Cl pz 78 -0.236265 3 Cl py
77 0.229523 3 Cl px 65 -0.195005 3 Cl px
66 0.194623 3 Cl py 43 -0.191599 2 C s
79 0.188026 3 Cl pz 109 0.179420 4 C s
Vector 20 Occ=1.000000D+00 E=-3.708212D-01
MO Center= 3.2D-01, 7.2D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.396119 3 Cl px 76 -0.294033 3 Cl pz
77 0.288584 3 Cl px 65 -0.243421 3 Cl px
79 -0.217437 3 Cl pz 71 0.184939 3 Cl px
67 0.179746 3 Cl pz 75 0.143366 3 Cl py
73 -0.136305 3 Cl pz 176 -0.134069 10 H s
Vector 21 Occ=0.000000D+00 E=-5.857954D-02
MO Center= 4.1D-01, -1.3D+00, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.638308 3 Cl s 43 -0.570113 2 C s
109 0.529791 4 C s 105 0.518710 4 C s
46 -0.397398 2 C pz 108 -0.337218 4 C pz
110 -0.292423 4 C px 39 -0.289858 2 C s
82 -0.216571 3 Cl py 112 -0.212072 4 C pz
Vector 22 Occ=0.000000D+00 E= 2.018993D-03
MO Center= -6.1D-01, -5.4D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.631821 1 C s 43 -1.650897 2 C s
109 1.266655 4 C s 178 -1.222990 10 H s
148 -1.130154 7 H s 168 -1.114064 9 H s
138 -0.874069 6 H s 158 -0.875684 8 H s
44 0.786913 2 C px 46 -0.699563 2 C pz
Vector 23 Occ=0.000000D+00 E= 2.006502D-02
MO Center= -4.6D-01, -6.5D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.233985 2 C s 14 -5.333321 1 C s
178 -2.771540 10 H s 158 1.918171 8 H s
138 -1.599913 6 H s 128 1.008112 5 H s
148 0.975333 7 H s 110 0.835505 4 C px
168 0.720537 9 H s 80 -0.677485 3 Cl s
Vector 24 Occ=0.000000D+00 E= 2.166597D-02
MO Center= -5.5D-02, -1.0D+00, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 2.253599 7 H s 138 -2.112094 6 H s
14 -1.978832 1 C s 178 1.915830 10 H s
128 -1.653522 5 H s 46 1.151810 2 C pz
109 0.857997 4 C s 110 0.855055 4 C px
16 -0.723678 1 C py 105 -0.611472 4 C s
Vector 25 Occ=0.000000D+00 E= 3.366969D-02
MO Center= -1.2D+00, -8.5D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.549095 2 C s 168 3.411897 9 H s
80 -2.550351 3 Cl s 158 -1.916328 8 H s
148 -1.456894 7 H s 14 -1.401829 1 C s
46 1.074066 2 C pz 17 0.800389 1 C pz
45 0.756405 2 C py 82 0.679419 3 Cl py
Vector 26 Occ=0.000000D+00 E= 4.412101D-02
MO Center= -3.5D-02, 2.3D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.970579 2 C s 138 2.970428 6 H s
178 -2.711981 10 H s 128 -2.624151 5 H s
148 2.270035 7 H s 80 -2.077346 3 Cl s
44 2.001758 2 C px 110 -1.628388 4 C px
109 -1.376852 4 C s 83 1.080748 3 Cl pz
Vector 27 Occ=0.000000D+00 E= 4.792072D-02
MO Center= 1.2D-02, -1.6D-02, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.250273 2 C s 14 -5.974789 1 C s
109 -5.141598 4 C s 138 3.448560 6 H s
178 -2.991309 10 H s 80 2.310335 3 Cl s
46 -2.203893 2 C pz 128 -1.824918 5 H s
148 1.813961 7 H s 15 -1.644591 1 C px
Vector 28 Occ=0.000000D+00 E= 5.319844D-02
MO Center= -1.0D+00, -1.0D+00, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.889832 5 H s 158 -4.395282 8 H s
148 3.991017 7 H s 43 3.860788 2 C s
138 -3.783066 6 H s 109 -3.537770 4 C s
110 3.232620 4 C px 16 -2.167688 1 C py
44 -1.651113 2 C px 46 1.333033 2 C pz
Vector 29 Occ=0.000000D+00 E= 6.874215D-02
MO Center= 4.6D-01, -6.8D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.502487 2 C s 109 -11.919270 4 C s
14 -5.857769 1 C s 168 -3.829771 9 H s
46 3.628990 2 C pz 178 3.296102 10 H s
45 -2.763831 2 C py 111 -2.630609 4 C py
158 2.236744 8 H s 17 -2.133944 1 C pz
Vector 30 Occ=0.000000D+00 E= 8.191839D-02
MO Center= -3.0D-01, -5.3D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.305523 2 C s 80 -4.274809 3 Cl s
14 -3.919107 1 C s 44 -2.400283 2 C px
46 2.350807 2 C pz 45 2.297746 2 C py
15 -2.283436 1 C px 128 2.140033 5 H s
158 -1.709021 8 H s 81 1.480934 3 Cl px
Vector 31 Occ=0.000000D+00 E= 9.007608D-02
MO Center= -3.5D-01, -5.1D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.001921 2 C s 14 -14.029007 1 C s
109 -10.338293 4 C s 44 -4.678278 2 C px
15 -4.242800 1 C px 178 3.480939 10 H s
45 -3.433001 2 C py 46 2.923421 2 C pz
110 2.857611 4 C px 111 -2.302879 4 C py
Vector 32 Occ=0.000000D+00 E= 1.064655D-01
MO Center= 1.8D-01, 2.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.925971 2 C s 109 -14.367339 4 C s
45 -5.912008 2 C py 111 -4.687464 4 C py
14 -3.413853 1 C s 168 3.302160 9 H s
110 2.851599 4 C px 148 -2.353067 7 H s
46 2.245746 2 C pz 16 2.162584 1 C py
Vector 33 Occ=0.000000D+00 E= 1.115902D-01
MO Center= -2.0D-02, -6.8D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.794125 4 C s 14 -8.008301 1 C s
44 -6.785283 2 C px 43 -4.662304 2 C s
45 3.778716 2 C py 128 -3.768885 5 H s
46 -2.460673 2 C pz 80 2.454877 3 Cl s
158 2.270366 8 H s 15 -2.203320 1 C px
Vector 34 Occ=0.000000D+00 E= 1.138687D-01
MO Center= -3.4D-01, -5.1D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.823001 4 C s 80 4.405502 3 Cl s
46 -3.226344 2 C pz 138 -3.133275 6 H s
158 -3.024281 8 H s 15 -2.991402 1 C px
43 -2.654410 2 C s 14 -2.617519 1 C s
44 -2.527305 2 C px 17 2.430121 1 C pz
Vector 35 Occ=0.000000D+00 E= 1.240768D-01
MO Center= -2.8D-01, 4.4D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.965520 4 C s 14 -8.848428 1 C s
45 6.397259 2 C py 15 -4.409937 1 C px
158 -3.834765 8 H s 46 -3.118515 2 C pz
16 -2.875393 1 C py 44 -2.722490 2 C px
111 2.261664 4 C py 17 2.111987 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.283400D-01
MO Center= 4.3D-01, -3.9D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.947178 1 C s 44 10.638386 2 C px
109 -8.997999 4 C s 111 -6.759572 4 C py
15 5.538123 1 C px 128 -5.294044 5 H s
43 -4.782505 2 C s 112 2.682662 4 C pz
168 1.432363 9 H s 82 -1.403293 3 Cl py
Vector 37 Occ=0.000000D+00 E= 1.362083D-01
MO Center= 2.9D-02, -6.5D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.435310 2 C s 14 -15.399781 1 C s
80 -9.248451 3 Cl s 46 6.331092 2 C pz
109 -5.589793 4 C s 15 -5.294641 1 C px
17 -3.082150 1 C pz 44 -2.771418 2 C px
45 2.643793 2 C py 112 -2.503210 4 C pz
Vector 38 Occ=0.000000D+00 E= 1.405620D-01
MO Center= -1.5D+00, -3.9D-01, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.517281 1 C s 44 5.904617 2 C px
109 -4.156547 4 C s 168 -3.682551 9 H s
148 -3.653471 7 H s 178 -2.194717 10 H s
45 -1.795531 2 C py 112 1.772539 4 C pz
17 -1.581329 1 C pz 10 -1.532332 1 C s
Vector 39 Occ=0.000000D+00 E= 1.500926D-01
MO Center= 2.3D-01, -7.7D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.820857 2 C s 138 -6.249288 6 H s
110 6.157303 4 C px 109 -5.508219 4 C s
178 -3.925929 10 H s 148 3.843598 7 H s
158 3.599058 8 H s 15 3.371518 1 C px
44 3.276649 2 C px 80 -3.133866 3 Cl s
Vector 40 Occ=0.000000D+00 E= 1.519777D-01
MO Center= -9.4D-02, -8.0D-01, -6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.223025 2 C pz 178 5.679638 10 H s
17 -4.699427 1 C pz 109 4.641960 4 C s
128 -4.160483 5 H s 158 4.139659 8 H s
43 -4.085027 2 C s 80 -2.362617 3 Cl s
105 -2.319619 4 C s 45 -2.278391 2 C py
Vector 41 Occ=0.000000D+00 E= 1.584651D-01
MO Center= -5.5D-01, -2.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.824106 1 C s 109 -12.017956 4 C s
43 5.226674 2 C s 148 4.978924 7 H s
44 4.709359 2 C px 111 -4.404148 4 C py
16 -4.366767 1 C py 15 3.642951 1 C px
80 -3.140481 3 Cl s 110 2.542842 4 C px
Vector 42 Occ=0.000000D+00 E= 1.680618D-01
MO Center= 1.5D-01, -1.0D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.091749 2 C s 14 -16.158656 1 C s
109 -11.062162 4 C s 138 9.885136 6 H s
128 -8.430105 5 H s 110 -8.168484 4 C px
178 -6.812880 10 H s 112 6.572342 4 C pz
46 -5.093163 2 C pz 44 4.501603 2 C px
Vector 43 Occ=0.000000D+00 E= 1.832977D-01
MO Center= -8.1D-01, -6.6D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.320234 2 C s 109 -29.221934 4 C s
14 -22.968125 1 C s 110 8.662298 4 C px
44 -8.247572 2 C px 46 7.991264 2 C pz
45 -6.159071 2 C py 80 -6.047119 3 Cl s
148 5.891501 7 H s 111 -5.049511 4 C py
Vector 44 Occ=0.000000D+00 E= 1.899679D-01
MO Center= -8.9D-01, -7.8D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.928052 3 Cl s 109 -10.353452 4 C s
43 -9.714890 2 C s 14 9.100654 1 C s
168 -7.738118 9 H s 45 -4.758555 2 C py
16 -4.074876 1 C py 105 3.737124 4 C s
17 -3.636168 1 C pz 148 3.604513 7 H s
Vector 45 Occ=0.000000D+00 E= 2.225989D-01
MO Center= -1.0D+00, -3.4D-01, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.371254 4 C s 43 -4.967511 2 C s
45 4.710808 2 C py 178 -4.185146 10 H s
46 -3.900767 2 C pz 147 -2.484279 7 H s
111 2.439004 4 C py 158 -2.357528 8 H s
14 2.187798 1 C s 177 -2.187603 10 H s
Vector 46 Occ=0.000000D+00 E= 2.370026D-01
MO Center= -5.8D-01, -8.0D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.937073 1 C s 43 -14.987123 2 C s
109 9.267271 4 C s 44 7.488621 2 C px
80 -6.898328 3 Cl s 15 4.359891 1 C px
110 -3.682555 4 C px 127 -3.635625 5 H s
45 2.810440 2 C py 168 2.257932 9 H s
Vector 47 Occ=0.000000D+00 E= 2.403950D-01
MO Center= -7.7D-01, -1.3D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.591755 4 C s 80 15.342984 3 Cl s
45 -9.135995 2 C py 14 3.684738 1 C s
111 -3.590344 4 C py 167 -3.537997 9 H s
46 -3.496955 2 C pz 83 -3.274436 3 Cl pz
82 -2.953726 3 Cl py 64 -2.859842 3 Cl s
Vector 48 Occ=0.000000D+00 E= 2.533863D-01
MO Center= 2.6D-02, -6.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.692340 2 C s 80 -15.776522 3 Cl s
109 -10.929348 4 C s 14 -9.682801 1 C s
46 7.721383 2 C pz 110 4.655639 4 C px
105 3.643423 4 C s 82 3.550048 3 Cl py
137 -3.390870 6 H s 111 -3.345338 4 C py
Vector 49 Occ=0.000000D+00 E= 2.921918D-01
MO Center= 1.5D-01, -5.5D-01, -4.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.094281 2 C s 109 -13.233081 4 C s
14 -11.369721 1 C s 44 5.139482 2 C px
177 -4.535293 10 H s 111 -4.291566 4 C py
10 -4.242752 1 C s 178 -4.098919 10 H s
112 3.572058 4 C pz 110 -3.379171 4 C px
Vector 50 Occ=0.000000D+00 E= 3.033008D-01
MO Center= -6.4D-01, -6.3D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.176529 1 C s 10 8.493040 1 C s
39 -7.670423 2 C s 43 -7.626527 2 C s
147 -3.960741 7 H s 148 -3.808426 7 H s
109 3.414840 4 C s 127 -3.224630 5 H s
110 -3.117922 4 C px 105 3.078464 4 C s
Vector 51 Occ=0.000000D+00 E= 3.143247D-01
MO Center= 8.4D-02, -6.6D-01, -3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.001949 1 C s 43 -9.963131 2 C s
39 -6.352450 2 C s 110 6.286398 4 C px
109 -5.726239 4 C s 46 5.653154 2 C pz
105 4.927338 4 C s 15 4.632717 1 C px
138 -4.626321 6 H s 178 4.449595 10 H s
Vector 52 Occ=0.000000D+00 E= 3.382089D-01
MO Center= -7.4D-01, -4.3D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.303857 2 C s 109 -24.700200 4 C s
80 -18.368051 3 Cl s 46 8.049105 2 C pz
157 -5.768275 8 H s 14 5.554675 1 C s
177 -5.318194 10 H s 110 5.199141 4 C px
111 -5.080634 4 C py 167 -3.930159 9 H s
Vector 53 Occ=0.000000D+00 E= 4.136350D-01
MO Center= -4.9D-01, 4.9D-02, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.511434 2 C s 10 7.956387 1 C s
14 5.507275 1 C s 109 4.742624 4 C s
105 -3.830192 4 C s 44 3.116460 2 C px
6 -2.796456 1 C s 39 2.508385 2 C s
110 -2.398243 4 C px 167 -2.009217 9 H s
Vector 54 Occ=0.000000D+00 E= 4.178241D-01
MO Center= 2.3D-01, 8.2D-02, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.580610 2 C s 105 -8.167601 4 C s
109 -4.467780 4 C s 14 -3.427375 1 C s
80 -3.325541 3 Cl s 101 2.921334 4 C s
45 -2.240117 2 C py 64 2.241410 3 Cl s
82 1.972382 3 Cl py 39 -1.946713 2 C s
Vector 55 Occ=0.000000D+00 E= 4.372366D-01
MO Center= -1.0D-01, 3.9D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.207268 4 C s 46 4.968923 2 C pz
39 4.465209 2 C s 43 4.470623 2 C s
80 -3.504626 3 Cl s 178 3.288517 10 H s
10 -3.100808 1 C s 64 -3.105434 3 Cl s
44 -3.062798 2 C px 110 2.947834 4 C px
Vector 56 Occ=0.000000D+00 E= 4.533912D-01
MO Center= -2.7D-01, -4.8D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.346743 2 C s 109 -6.455597 4 C s
128 4.438578 5 H s 110 4.319352 4 C px
10 3.182092 1 C s 138 -3.062856 6 H s
39 -2.739881 2 C s 158 -2.728258 8 H s
14 2.573018 1 C s 127 2.518191 5 H s
Vector 57 Occ=0.000000D+00 E= 4.577447D-01
MO Center= 1.1D-02, -3.6D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.729317 4 C s 43 -5.661970 2 C s
45 4.124184 2 C py 105 -4.064545 4 C s
10 3.299678 1 C s 80 -3.003649 3 Cl s
39 2.972417 2 C s 111 2.816432 4 C py
64 -2.596981 3 Cl s 147 -2.600420 7 H s
Vector 58 Occ=0.000000D+00 E= 4.741471D-01
MO Center= -1.8D-01, 6.9D-02, 3.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.463466 1 C s 43 -6.318517 2 C s
105 6.137326 4 C s 39 -5.503337 2 C s
64 2.143904 3 Cl s 14 -2.062421 1 C s
158 2.008662 8 H s 6 -1.966087 1 C s
109 1.973671 4 C s 101 -1.866391 4 C s
Vector 59 Occ=0.000000D+00 E= 4.849538D-01
MO Center= 5.2D-01, 6.0D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.712953 2 C s 105 -3.332602 4 C s
14 2.606813 1 C s 138 -2.214509 6 H s
77 -1.947423 3 Cl px 10 -1.899198 1 C s
44 1.780172 2 C px 109 1.525100 4 C s
15 1.385138 1 C px 110 1.332513 4 C px
Vector 60 Occ=0.000000D+00 E= 4.898899D-01
MO Center= -1.0D-01, 6.4D-02, -8.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.587279 4 C s 43 -6.656456 2 C s
80 5.000619 3 Cl s 10 4.606267 1 C s
64 -3.002587 3 Cl s 46 -2.968657 2 C pz
14 -2.832786 1 C s 105 -2.115256 4 C s
44 -1.810325 2 C px 45 1.565671 2 C py
Vector 61 Occ=0.000000D+00 E= 5.014506D-01
MO Center= -2.2D-01, 1.4D-01, 3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.195460 2 C s 14 -13.516161 1 C s
10 8.853859 1 C s 39 -8.312245 2 C s
46 6.641023 2 C pz 109 -5.866618 4 C s
44 -5.495546 2 C px 80 -5.307379 3 Cl s
178 3.664974 10 H s 15 -3.022095 1 C px
Vector 62 Occ=0.000000D+00 E= 5.207161D-01
MO Center= -1.7D-01, -8.7D-02, -7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.829098 2 C s 14 -10.445427 1 C s
80 -5.407200 3 Cl s 105 -3.773520 4 C s
109 2.923329 4 C s 39 2.721790 2 C s
178 -2.695159 10 H s 177 -2.599831 10 H s
46 -2.536899 2 C pz 64 2.481512 3 Cl s
Vector 63 Occ=0.000000D+00 E= 5.288163D-01
MO Center= 2.0D-01, -5.3D-01, 3.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.328274 2 C s 39 -8.665205 2 C s
109 -5.281649 4 C s 111 -2.619180 4 C py
46 2.419907 2 C pz 35 2.361110 2 C s
45 -2.171650 2 C py 64 -1.802443 3 Cl s
107 1.635059 4 C py 80 -1.625336 3 Cl s
Vector 64 Occ=0.000000D+00 E= 5.456595D-01
MO Center= 1.3D-01, -8.7D-01, -3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.325129 4 C s 109 -6.792662 4 C s
43 4.636608 2 C s 64 -2.658185 3 Cl s
10 -2.433858 1 C s 101 -2.357951 4 C s
138 2.176616 6 H s 45 -1.890908 2 C py
112 1.549084 4 C pz 122 -1.431002 4 C dyy
Vector 65 Occ=0.000000D+00 E= 5.541118D-01
MO Center= -3.8D-01, -2.6D-01, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.191925 2 C s 10 -5.933929 1 C s
14 4.597079 1 C s 177 -3.123921 10 H s
35 -3.066796 2 C s 80 -2.851513 3 Cl s
16 -2.270634 1 C py 158 -2.074768 8 H s
12 2.038445 1 C py 56 -1.872839 2 C dyy
Vector 66 Occ=0.000000D+00 E= 5.727424D-01
MO Center= -3.4D-01, -7.6D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.834169 2 C s 43 -7.153380 2 C s
105 -6.921647 4 C s 10 -6.427391 1 C s
80 5.573079 3 Cl s 46 -3.222872 2 C pz
110 -2.933908 4 C px 35 -2.811090 2 C s
64 -2.806307 3 Cl s 109 2.572798 4 C s
Vector 67 Occ=0.000000D+00 E= 5.791481D-01
MO Center= -9.2D-01, -7.9D-01, -8.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.631385 1 C s 14 6.929563 1 C s
43 -4.794170 2 C s 167 -3.692228 9 H s
6 -2.515931 1 C s 13 -2.416367 1 C pz
105 2.389562 4 C s 80 -2.317278 3 Cl s
39 2.283030 2 C s 168 2.170875 9 H s
Vector 68 Occ=0.000000D+00 E= 5.941740D-01
MO Center= -9.0D-01, -4.1D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.309078 1 C s 105 -3.659213 4 C s
147 -3.071331 7 H s 11 -2.450270 1 C px
128 -2.433291 5 H s 44 2.379885 2 C px
137 2.142148 6 H s 6 -2.058815 1 C s
110 -1.960129 4 C px 112 1.799867 4 C pz
Vector 69 Occ=0.000000D+00 E= 6.029867D-01
MO Center= -1.7D-01, -6.1D-01, 6.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.230005 2 C s 14 -5.615457 1 C s
80 -4.214677 3 Cl s 105 -3.506562 4 C s
148 -2.192052 7 H s 177 -2.012896 10 H s
40 1.962181 2 C px 12 -1.717650 1 C py
46 1.698591 2 C pz 147 1.684813 7 H s
Vector 70 Occ=0.000000D+00 E= 6.177858D-01
MO Center= -9.7D-01, -2.6D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.187210 2 C s 43 6.677092 2 C s
105 -6.287484 4 C s 109 -3.301630 4 C s
11 -2.852530 1 C px 157 -2.238918 8 H s
35 -2.220796 2 C s 14 -2.069337 1 C s
12 -1.963646 1 C py 41 -1.836297 2 C py
Vector 71 Occ=0.000000D+00 E= 6.188948D-01
MO Center= -6.1D-01, -6.5D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.127853 1 C s 39 6.326431 2 C s
43 -5.317507 2 C s 80 -5.240108 3 Cl s
109 4.532062 4 C s 44 3.921516 2 C px
64 2.999537 3 Cl s 15 2.615818 1 C px
13 2.461077 1 C pz 40 -2.307369 2 C px
Vector 72 Occ=0.000000D+00 E= 6.220805D-01
MO Center= -1.9D-01, -3.9D-01, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.525719 2 C s 109 -9.720117 4 C s
39 5.004842 2 C s 10 -4.197992 1 C s
64 -3.662233 3 Cl s 45 -2.454997 2 C py
110 2.359738 4 C px 40 -2.249187 2 C px
46 2.232643 2 C pz 167 -2.220511 9 H s
Vector 73 Occ=0.000000D+00 E= 6.417229D-01
MO Center= 2.5D-01, -6.2D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.298528 2 C s 14 -15.343409 1 C s
39 10.122025 2 C s 109 -10.004301 4 C s
64 -5.865172 3 Cl s 177 -5.591743 10 H s
10 -5.354651 1 C s 15 -3.093021 1 C px
105 -3.015440 4 C s 178 -2.304587 10 H s
Vector 74 Occ=0.000000D+00 E= 6.638336D-01
MO Center= -4.9D-01, -3.9D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.551494 2 C s 109 -13.472133 4 C s
10 10.185503 1 C s 64 -6.965777 3 Cl s
157 -5.095577 8 H s 14 3.837855 1 C s
110 3.734967 4 C px 167 -3.299781 9 H s
45 -3.254389 2 C py 46 2.973506 2 C pz
Vector 75 Occ=0.000000D+00 E= 6.799747D-01
MO Center= 2.6D-01, -1.1D+00, -7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.778356 1 C s 43 -9.139871 2 C s
80 5.296143 3 Cl s 137 4.152169 6 H s
46 -3.771651 2 C pz 44 3.668028 2 C px
110 -3.239220 4 C px 106 -3.206064 4 C px
127 -3.035524 5 H s 64 -3.018050 3 Cl s
Vector 76 Occ=0.000000D+00 E= 6.957719D-01
MO Center= 1.2D-01, -7.9D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.865818 2 C s 105 -10.392388 4 C s
109 8.488666 4 C s 80 -7.677420 3 Cl s
10 5.421781 1 C s 107 -5.303963 4 C py
41 -4.362948 2 C py 45 4.183998 2 C py
40 3.451910 2 C px 43 2.789520 2 C s
Vector 77 Occ=0.000000D+00 E= 7.311068D-01
MO Center= -2.9D-01, -9.1D-02, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.574121 2 C s 109 -12.826087 4 C s
80 -10.881835 3 Cl s 39 -10.073786 2 C s
46 4.600840 2 C pz 105 3.971734 4 C s
64 3.822257 3 Cl s 35 3.780017 2 C s
157 -3.430476 8 H s 111 -3.071480 4 C py
Vector 78 Occ=0.000000D+00 E= 7.456506D-01
MO Center= -4.8D-01, -6.6D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.760561 2 C s 39 -14.241618 2 C s
14 -11.099694 1 C s 10 10.617419 1 C s
109 -6.785970 4 C s 40 4.534224 2 C px
35 3.677430 2 C s 11 3.315074 1 C px
105 2.718972 4 C s 44 -2.528781 2 C px
Vector 79 Occ=0.000000D+00 E= 7.936257D-01
MO Center= -1.8D-01, -9.8D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.792767 2 C s 39 -9.602258 2 C s
14 -9.392130 1 C s 10 4.742625 1 C s
105 3.364204 4 C s 35 2.625259 2 C s
110 -2.326488 4 C px 11 2.036140 1 C px
15 -1.972713 1 C px 138 1.902719 6 H s
Vector 80 Occ=0.000000D+00 E= 8.105152D-01
MO Center= -3.6D-01, -6.4D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.862399 1 C s 106 -2.451557 4 C px
109 2.283624 4 C s 39 2.267371 2 C s
12 2.180845 1 C py 136 1.961782 6 H s
105 -1.758663 4 C s 40 1.672018 2 C px
43 -1.654364 2 C s 147 -1.618803 7 H s
Vector 81 Occ=0.000000D+00 E= 8.552802D-01
MO Center= -3.7D-01, -4.1D-01, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.974884 1 C s 39 -5.107557 2 C s
14 -4.600128 1 C s 105 -3.384523 4 C s
64 3.055788 3 Cl s 43 2.639881 2 C s
109 2.243906 4 C s 6 -1.809128 1 C s
11 1.601850 1 C px 110 -1.462982 4 C px
Vector 82 Occ=0.000000D+00 E= 8.677044D-01
MO Center= 1.6D-01, 3.1D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.781893 2 C s 64 7.682790 3 Cl s
39 -5.613797 2 C s 80 -5.254065 3 Cl s
63 -2.861289 3 Cl s 90 -1.749371 3 Cl dxx
105 -1.743648 4 C s 93 -1.563768 3 Cl dyy
35 1.491283 2 C s 83 1.486219 3 Cl pz
Vector 83 Occ=0.000000D+00 E= 9.164910D-01
MO Center= -3.4D-01, -8.1D-01, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.691585 2 C s 80 -1.772086 3 Cl s
106 1.578529 4 C px 136 -1.423897 6 H s
44 1.381318 2 C px 40 -1.330837 2 C px
110 -1.215270 4 C px 14 1.113420 1 C s
128 -1.091529 5 H s 138 1.035485 6 H s
Vector 84 Occ=0.000000D+00 E= 9.625214D-01
MO Center= -4.4D-01, -1.0D+00, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.220522 4 C px 39 2.022021 2 C s
40 -1.927107 2 C px 10 -1.748593 1 C s
109 -1.490825 4 C s 136 -1.190836 6 H s
42 1.153010 2 C pz 14 1.146181 1 C s
44 1.041648 2 C px 110 -0.839934 4 C px
Vector 85 Occ=0.000000D+00 E= 9.717482D-01
MO Center= 2.9D-01, -1.1D+00, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.465067 2 C s 109 -6.157757 4 C s
10 -4.164363 1 C s 105 4.120552 4 C s
42 -3.301701 2 C pz 39 -3.262150 2 C s
64 2.854358 3 Cl s 80 -2.541083 3 Cl s
41 1.535144 2 C py 46 1.485106 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.014984D+00
MO Center= -5.1D-01, -4.1D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.190274 2 C pz 39 3.825440 2 C s
40 -3.286046 2 C px 41 -2.723634 2 C py
176 2.486920 10 H s 105 -2.386580 4 C s
177 2.038623 10 H s 106 1.859409 4 C px
11 -1.740474 1 C px 10 -1.723744 1 C s
Vector 87 Occ=0.000000D+00 E= 1.046950D+00
MO Center= -4.2D-01, -7.2D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.074289 2 C s 64 -3.817098 3 Cl s
10 3.376238 1 C s 39 -3.289104 2 C s
105 2.751088 4 C s 41 2.353247 2 C py
46 2.138995 2 C pz 14 -2.072896 1 C s
110 1.817025 4 C px 107 1.527799 4 C py
Vector 88 Occ=0.000000D+00 E= 1.059569D+00
MO Center= 5.9D-02, -6.6D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.824779 2 C s 64 -5.687978 3 Cl s
14 2.761308 1 C s 35 -2.262007 2 C s
63 1.875667 3 Cl s 109 1.700435 4 C s
58 -1.676225 2 C dzz 177 -1.657234 10 H s
78 1.284802 3 Cl py 53 -1.173551 2 C dxx
Vector 89 Occ=0.000000D+00 E= 1.091585D+00
MO Center= -7.3D-01, -4.5D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.884635 2 C s 105 -5.621250 4 C s
39 3.990975 2 C s 109 -2.075823 4 C s
12 -1.836064 1 C py 107 -1.805735 4 C py
80 -1.685209 3 Cl s 101 1.680608 4 C s
14 -1.668317 1 C s 124 1.252973 4 C dzz
Vector 90 Occ=0.000000D+00 E= 1.112454D+00
MO Center= -2.9D-01, -9.6D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.700668 4 C s 14 2.516274 1 C s
41 2.510183 2 C py 12 -1.960697 1 C py
40 -1.809730 2 C px 64 1.695588 3 Cl s
105 1.554775 4 C s 10 -1.467500 1 C s
146 1.374373 7 H s 126 -1.269156 5 H s
Vector 91 Occ=0.000000D+00 E= 1.162419D+00
MO Center= -8.9D-01, -4.1D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.749930 1 C pz 42 -3.752577 2 C pz
10 3.619393 1 C s 43 -2.609891 2 C s
41 -2.171643 2 C py 39 -2.065071 2 C s
6 -1.716295 1 C s 64 1.668383 3 Cl s
166 1.674479 9 H s 12 1.628586 1 C py
Vector 92 Occ=0.000000D+00 E= 1.190900D+00
MO Center= -9.8D-01, -3.5D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.465678 2 C s 39 7.028992 2 C s
10 -4.782970 1 C s 14 -4.623736 1 C s
64 -3.672593 3 Cl s 105 -2.958402 4 C s
109 -2.585554 4 C s 44 -2.458972 2 C px
6 2.260613 1 C s 27 2.254589 1 C dyy
Vector 93 Occ=0.000000D+00 E= 1.203007D+00
MO Center= -5.2D-01, -8.1D-01, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.688440 2 C s 109 -4.268718 4 C s
41 3.792283 2 C py 105 -3.489424 4 C s
46 3.000172 2 C pz 64 -2.954908 3 Cl s
101 2.962939 4 C s 10 -2.696697 1 C s
119 2.583263 4 C dxx 80 -2.511444 3 Cl s
Vector 94 Occ=0.000000D+00 E= 1.220028D+00
MO Center= -2.4D-01, -8.0D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.958028 2 C s 14 -4.189705 1 C s
39 -3.202191 2 C s 42 -2.130505 2 C pz
109 -2.137513 4 C s 10 2.099046 1 C s
105 -1.961912 4 C s 101 1.825294 4 C s
35 1.645701 2 C s 41 1.483414 2 C py
Vector 95 Occ=0.000000D+00 E= 1.241339D+00
MO Center= -4.8D-01, -7.4D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.334096 4 C s 101 -3.902274 4 C s
43 -3.722939 2 C s 10 -2.811609 1 C s
119 -2.803267 4 C dxx 124 -2.790682 4 C dzz
46 -2.469378 2 C pz 122 -1.715926 4 C dyy
12 -1.675865 1 C py 107 1.658099 4 C py
Vector 96 Occ=0.000000D+00 E= 1.270518D+00
MO Center= -3.5D-01, -8.3D-01, -4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.378863 2 C s 39 9.513931 2 C s
105 -9.543313 4 C s 14 -4.246482 1 C s
107 -3.976392 4 C py 10 -3.759571 1 C s
64 -2.407247 3 Cl s 101 2.310554 4 C s
42 2.285275 2 C pz 80 -2.289076 3 Cl s
Vector 97 Occ=0.000000D+00 E= 1.290479D+00
MO Center= -7.2D-01, -6.5D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.004802 1 C s 11 3.807564 1 C px
105 -3.587968 4 C s 109 3.369703 4 C s
6 -3.212352 1 C s 29 -3.018927 1 C dzz
40 2.846273 2 C px 27 -2.393981 1 C dyy
43 -1.848193 2 C s 157 -1.796869 8 H s
Vector 98 Occ=0.000000D+00 E= 1.324044D+00
MO Center= -4.9D-02, -7.8D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.915979 2 C s 40 -4.255207 2 C px
109 -3.367546 4 C s 10 -3.058473 1 C s
11 -2.473352 1 C px 24 -2.073714 1 C dxx
107 1.744099 4 C py 110 1.735499 4 C px
127 1.725629 5 H s 80 -1.558764 3 Cl s
Vector 99 Occ=0.000000D+00 E= 1.345227D+00
MO Center= -8.4D-01, -5.4D-01, -3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.493889 4 C s 109 -5.425683 4 C s
39 -4.807302 2 C s 41 3.880664 2 C py
10 -3.625460 1 C s 43 3.130116 2 C s
106 -2.368450 4 C px 107 2.276518 4 C py
45 -2.250106 2 C py 12 1.766479 1 C py
Vector 100 Occ=0.000000D+00 E= 1.348657D+00
MO Center= -6.5D-01, -5.3D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.104990 2 C s 39 -5.652250 2 C s
14 -4.175486 1 C s 109 -3.409641 4 C s
35 3.155493 2 C s 58 2.903121 2 C dzz
80 -2.469671 3 Cl s 40 2.326533 2 C px
44 -2.320601 2 C px 46 2.140918 2 C pz
Vector 101 Occ=0.000000D+00 E= 1.392639D+00
MO Center= -7.6D-01, -3.4D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.822188 1 C s 40 -2.743593 2 C px
43 -2.577539 2 C s 39 -2.306283 2 C s
119 2.270638 4 C dxx 136 -2.129449 6 H s
10 -2.067444 1 C s 101 2.016805 4 C s
122 1.679530 4 C dyy 11 1.662795 1 C px
Vector 102 Occ=0.000000D+00 E= 1.405826D+00
MO Center= -3.6D-01, -5.2D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.380054 1 C s 39 -3.274611 2 C s
6 3.174206 1 C s 24 2.724173 1 C dxx
43 2.640504 2 C s 40 2.402695 2 C px
146 -2.088562 7 H s 27 2.076454 1 C dyy
29 1.796129 1 C dzz 57 1.766054 2 C dyz
Vector 103 Occ=0.000000D+00 E= 1.438699D+00
MO Center= -7.3D-01, -4.9D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.741141 2 C s 10 -2.998169 1 C s
146 -2.863370 7 H s 101 2.414199 4 C s
27 2.330166 1 C dyy 119 2.262731 4 C dxx
41 2.245495 2 C py 39 -2.167127 2 C s
6 2.121804 1 C s 80 -2.130928 3 Cl s
Vector 104 Occ=0.000000D+00 E= 1.462468D+00
MO Center= -1.6D-01, -1.0D+00, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.190113 2 C s 39 -7.243332 2 C s
109 -3.457275 4 C s 40 3.037932 2 C px
56 2.969204 2 C dyy 6 2.776318 1 C s
35 2.666956 2 C s 24 2.628889 1 C dxx
29 2.621613 1 C dzz 14 -2.593613 1 C s
Vector 105 Occ=0.000000D+00 E= 1.486544D+00
MO Center= -4.0D-01, -1.7D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.374302 2 C s 109 -7.493564 4 C s
39 5.345298 2 C s 177 -3.877767 10 H s
14 -3.709442 1 C s 80 -3.074598 3 Cl s
10 -1.843206 1 C s 28 -1.789446 1 C dyz
26 1.552136 1 C dxz 111 -1.410587 4 C py
Vector 106 Occ=0.000000D+00 E= 1.501819D+00
MO Center= -2.2D-01, -1.2D+00, -5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.190037 2 C s 43 -7.468491 2 C s
109 6.070501 4 C s 105 -3.677500 4 C s
10 -3.332358 1 C s 35 -3.182380 2 C s
53 -2.344802 2 C dxx 137 -2.285467 6 H s
167 2.218659 9 H s 106 2.027464 4 C px
Vector 107 Occ=0.000000D+00 E= 1.505706D+00
MO Center= -5.1D-01, -8.5D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.766989 4 C s 156 3.160955 8 H s
166 -3.096148 9 H s 13 -2.797440 1 C pz
28 2.790909 1 C dyz 126 2.680478 5 H s
109 -2.629986 4 C s 176 -2.282688 10 H s
122 -2.011270 4 C dyy 57 -1.723813 2 C dyz
Vector 108 Occ=0.000000D+00 E= 1.519191D+00
MO Center= -8.0D-01, -3.4D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.922083 1 C s 6 -5.482819 1 C s
29 -5.099147 1 C dzz 39 -5.030529 2 C s
14 -3.792285 1 C s 24 -3.505788 1 C dxx
27 -3.390488 1 C dyy 156 3.206597 8 H s
166 3.071115 9 H s 35 2.661726 2 C s
Vector 109 Occ=0.000000D+00 E= 1.541893D+00
MO Center= -1.2D-02, -1.3D+00, -3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.104803 2 C s 39 -8.093874 2 C s
10 6.371841 1 C s 35 3.473136 2 C s
6 -3.113769 1 C s 80 -3.103735 3 Cl s
58 3.040315 2 C dzz 105 2.991811 4 C s
56 2.959635 2 C dyy 14 -2.889454 1 C s
Vector 110 Occ=0.000000D+00 E= 1.586964D+00
MO Center= -3.0D-01, -6.3D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.146959 4 C s 39 -7.379576 2 C s
109 -6.938298 4 C s 43 6.309107 2 C s
10 3.969058 1 C s 53 2.592485 2 C dxx
124 -2.587925 4 C dzz 14 2.516238 1 C s
157 -2.453842 8 H s 26 -2.372204 1 C dxz
Vector 111 Occ=0.000000D+00 E= 1.603613D+00
MO Center= -4.4D-01, -7.3D-01, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.159937 2 C s 10 -6.934799 1 C s
43 -4.938924 2 C s 109 3.717683 4 C s
56 -3.351548 2 C dyy 35 -3.307288 2 C s
58 -3.136233 2 C dzz 53 -2.640927 2 C dxx
64 1.983945 3 Cl s 167 1.933581 9 H s
Vector 112 Occ=0.000000D+00 E= 1.625817D+00
MO Center= -7.4D-01, -4.1D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.538495 2 C s 105 -6.720188 4 C s
10 5.887987 1 C s 176 -3.385682 10 H s
55 -3.036463 2 C dxz 14 -2.753516 1 C s
26 -2.666875 1 C dxz 177 -2.610816 10 H s
109 -2.350125 4 C s 80 -2.292928 3 Cl s
Vector 113 Occ=0.000000D+00 E= 1.637907D+00
MO Center= -1.2D+00, -3.0D-01, -5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.747325 2 C s 14 10.060319 1 C s
43 -7.140744 2 C s 35 -5.101556 2 C s
58 -4.194609 2 C dzz 105 -4.089611 4 C s
176 3.936540 10 H s 6 3.529640 1 C s
56 -3.098995 2 C dyy 11 -3.037376 1 C px
Vector 114 Occ=0.000000D+00 E= 1.736014D+00
MO Center= -2.0D-01, -6.3D-01, 2.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.497123 3 Cl s 136 -5.009635 6 H s
109 4.458567 4 C s 10 4.370160 1 C s
119 4.144713 4 C dxx 39 -3.346867 2 C s
80 -3.323878 3 Cl s 6 -3.292210 1 C s
27 -3.190722 1 C dyy 146 2.808499 7 H s
Vector 115 Occ=0.000000D+00 E= 1.765434D+00
MO Center= -1.8D-01, -4.1D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.731571 2 C s 80 -5.296360 3 Cl s
64 4.854412 3 Cl s 14 4.629625 1 C s
126 -4.096417 5 H s 6 3.640802 1 C s
54 3.409622 2 C dxy 123 -3.072183 4 C dyz
101 2.785127 4 C s 120 2.528267 4 C dxy
Vector 116 Occ=0.000000D+00 E= 1.822615D+00
MO Center= 2.0D-01, 9.9D-02, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.377721 3 Cl s 39 -5.836934 2 C s
80 -4.585026 3 Cl s 90 -3.999389 3 Cl dxx
93 -3.974563 3 Cl dyy 95 -3.985456 3 Cl dzz
136 3.245908 6 H s 35 3.210545 2 C s
53 3.111239 2 C dxx 101 -3.051802 4 C s
Vector 117 Occ=0.000000D+00 E= 2.341292D+00
MO Center= 3.7D-01, 8.5D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.125172 4 C s 74 -1.608094 3 Cl px
14 -1.540891 1 C s 71 1.442140 3 Cl px
43 -1.388066 2 C s 75 1.260167 3 Cl py
72 -1.136709 3 Cl py 77 0.948180 3 Cl px
78 -0.814040 3 Cl py 44 -0.696898 2 C px
Vector 118 Occ=0.000000D+00 E= 2.356420D+00
MO Center= 4.6D-01, 9.5D-01, 7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.620154 2 C s 39 -2.740414 2 C s
76 1.577650 3 Cl pz 73 -1.417326 3 Cl pz
80 -1.302649 3 Cl s 74 -1.244650 3 Cl px
109 -1.241219 4 C s 14 -1.142880 1 C s
71 1.102829 3 Cl px 10 1.087536 1 C s
Vector 119 Occ=0.000000D+00 E= 2.442700D+00
MO Center= 4.3D-01, 8.4D-01, 6.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.585343 2 C s 39 3.128198 2 C s
14 -2.114218 1 C s 105 -1.952764 4 C s
10 -1.859381 1 C s 109 -1.666489 4 C s
85 1.190434 3 Cl dxy 6 0.818120 1 C s
86 -0.816359 3 Cl dxz 91 -0.742888 3 Cl dxy
Vector 120 Occ=0.000000D+00 E= 2.462435D+00
MO Center= 4.3D-01, 8.9D-01, 6.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.008748 2 C s 105 -1.963955 4 C s
10 1.807348 1 C s 109 -1.695351 4 C s
14 1.400771 1 C s 80 -1.041286 3 Cl s
107 -0.916233 4 C py 40 0.889097 2 C px
46 0.869551 2 C pz 86 -0.834897 3 Cl dxz
Vector 121 Occ=0.000000D+00 E= 2.479775D+00
MO Center= 4.2D-01, 7.6D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.070909 3 Cl s 75 1.583041 3 Cl py
42 1.357286 2 C pz 76 1.296913 3 Cl pz
109 -1.216549 4 C s 72 -1.187363 3 Cl py
43 -1.115883 2 C s 45 -1.066494 2 C py
73 -0.953365 3 Cl pz 46 -0.905657 2 C pz
Vector 122 Occ=0.000000D+00 E= 2.531876D+00
MO Center= 9.7D-02, 5.7D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.804359 2 C s 40 -1.513491 2 C px
10 -1.361424 1 C s 101 1.120003 4 C s
86 1.107447 3 Cl dxz 156 1.086465 8 H s
136 -1.052907 6 H s 126 -1.044154 5 H s
43 0.990222 2 C s 109 -0.941273 4 C s
Vector 123 Occ=0.000000D+00 E= 2.578099D+00
MO Center= 3.7D-01, 6.9D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.933652 1 C s 39 2.932105 2 C s
43 -2.935602 2 C s 109 1.621193 4 C s
41 -1.252523 2 C py 46 1.176234 2 C pz
105 -0.981959 4 C s 177 0.954530 10 H s
80 -0.940185 3 Cl s 42 0.905062 2 C pz
Vector 124 Occ=0.000000D+00 E= 2.650923D+00
MO Center= -1.0D+00, -2.1D-01, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.096738 2 C s 176 2.746308 10 H s
146 -2.666106 7 H s 39 -2.531968 2 C s
109 -2.468510 4 C s 156 2.219931 8 H s
13 -1.873394 1 C pz 42 1.686676 2 C pz
14 -1.426453 1 C s 136 -1.411999 6 H s
Vector 125 Occ=0.000000D+00 E= 2.730756D+00
MO Center= 2.9D-01, 4.5D-01, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.687742 3 Cl s 43 -4.195886 2 C s
39 -3.504494 2 C s 14 1.613912 1 C s
90 -1.573373 3 Cl dxx 94 1.580089 3 Cl dyz
63 -1.450017 3 Cl s 42 -1.400322 2 C pz
88 -1.281586 3 Cl dyz 109 1.278974 4 C s
Vector 126 Occ=0.000000D+00 E= 2.755809D+00
MO Center= -4.2D-01, -7.2D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.111628 3 Cl s 109 3.787583 4 C s
166 -3.230160 9 H s 136 2.899536 6 H s
14 -1.622766 1 C s 45 1.405533 2 C py
43 -1.395633 2 C s 41 -1.332702 2 C py
80 -1.271984 3 Cl s 13 -1.187882 1 C pz
Vector 127 Occ=0.000000D+00 E= 2.794124D+00
MO Center= 1.7D-01, -1.4D+00, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.103130 5 H s 109 2.712325 4 C s
101 -1.734670 4 C s 136 1.464367 6 H s
43 -1.452458 2 C s 128 -1.452390 5 H s
125 -1.293929 5 H s 108 -1.212373 4 C pz
119 -1.161367 4 C dxx 14 1.021619 1 C s
Vector 128 Occ=0.000000D+00 E= 2.861016D+00
MO Center= -3.3D-01, -4.7D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.084113 2 C s 146 3.027268 7 H s
14 2.928567 1 C s 136 -2.722122 6 H s
12 -1.682732 1 C py 106 1.640650 4 C px
39 1.573424 2 C s 10 -1.554754 1 C s
156 1.277697 8 H s 110 -1.086425 4 C px
Vector 129 Occ=0.000000D+00 E= 2.896452D+00
MO Center= 2.7D-01, -1.0D+00, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.031479 10 H s 10 -2.196755 1 C s
166 1.576735 9 H s 126 -1.487602 5 H s
14 1.365664 1 C s 104 1.196376 4 C pz
40 -1.135275 2 C px 136 1.042778 6 H s
57 0.931554 2 C dyz 106 -0.913797 4 C px
Vector 130 Occ=0.000000D+00 E= 2.943737D+00
MO Center= -1.8D-01, -4.0D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.316311 10 H s 156 -2.287865 8 H s
136 -2.185386 6 H s 42 2.078439 2 C pz
106 1.667747 4 C px 35 -1.640298 2 C s
41 -1.531718 2 C py 178 -1.455680 10 H s
105 -1.355189 4 C s 46 -1.339461 2 C pz
Vector 131 Occ=0.000000D+00 E= 2.994992D+00
MO Center= -3.9D-01, -9.0D-01, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.189240 1 C s 43 -5.079272 2 C s
166 2.745830 9 H s 156 1.994249 8 H s
101 -1.929160 4 C s 126 1.921904 5 H s
109 1.891408 4 C s 136 1.896656 6 H s
6 -1.788797 1 C s 146 1.571803 7 H s
Vector 132 Occ=0.000000D+00 E= 3.051797D+00
MO Center= -5.3D-01, -7.1D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -2.835294 8 H s 10 2.721300 1 C s
126 1.944362 5 H s 166 -1.697983 9 H s
105 -1.353608 4 C s 106 1.051155 4 C px
43 0.983784 2 C s 164 0.936887 8 H pz
6 0.907907 1 C s 123 0.880318 4 C dyz
Vector 133 Occ=0.000000D+00 E= 3.158138D+00
MO Center= -5.2D-01, -5.5D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.540073 7 H s 136 1.709715 6 H s
10 -1.497399 1 C s 43 -1.448589 2 C s
12 -1.221149 1 C py 109 1.087554 4 C s
105 -1.065320 4 C s 120 0.771471 4 C dxy
58 0.762950 2 C dzz 25 0.756038 1 C dxy
Vector 134 Occ=0.000000D+00 E= 3.214545D+00
MO Center= -1.2D+00, -4.9D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.417534 2 C s 166 -2.297030 9 H s
156 1.376962 8 H s 28 1.346911 1 C dyz
13 -1.271405 1 C pz 26 1.083504 1 C dxz
176 1.080313 10 H s 80 -0.958259 3 Cl s
17 0.875283 1 C pz 42 0.836891 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.255350D+00
MO Center= -1.0D+00, -4.2D-01, -4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.632706 2 C s 109 -1.857994 4 C s
156 1.625186 8 H s 14 -1.421474 1 C s
39 -1.349752 2 C s 146 -1.152074 7 H s
26 0.998130 1 C dxz 126 0.953303 5 H s
58 0.847869 2 C dzz 20 -0.773635 1 C dxz
Vector 136 Occ=0.000000D+00 E= 3.338261D+00
MO Center= 1.7D-01, -1.3D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.799274 1 C s 43 -1.807609 2 C s
126 -1.741145 5 H s 121 -1.130229 4 C dxz
146 -1.097842 7 H s 115 0.966729 4 C dxz
120 0.930026 4 C dxy 166 -0.874690 9 H s
105 0.862273 4 C s 123 -0.838740 4 C dyz
Vector 137 Occ=0.000000D+00 E= 3.355962D+00
MO Center= 3.2D-01, -1.4D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.565354 1 C s 39 -1.953538 2 C s
120 -1.602850 4 C dxy 40 1.379082 2 C px
114 1.084201 4 C dxy 109 1.008875 4 C s
106 -0.974094 4 C px 42 -0.948260 2 C pz
53 0.933839 2 C dxx 123 0.918307 4 C dyz
Vector 138 Occ=0.000000D+00 E= 3.382575D+00
MO Center= 3.2D-02, -3.9D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.834970 2 C s 109 -2.298747 4 C s
35 1.869226 2 C s 41 -1.827501 2 C py
53 1.632995 2 C dxx 64 1.589317 3 Cl s
40 -1.485617 2 C px 156 1.466062 8 H s
101 -1.428955 4 C s 57 -1.416177 2 C dyz
Vector 139 Occ=0.000000D+00 E= 3.425856D+00
MO Center= -7.5D-01, -5.1D-01, -4.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.012399 1 C s 39 -3.550301 2 C s
11 2.597594 1 C px 6 -2.317653 1 C s
43 -2.244325 2 C s 40 2.102395 2 C px
109 1.900244 4 C s 146 1.886299 7 H s
27 -1.795443 1 C dyy 29 -1.746265 1 C dzz
Vector 140 Occ=0.000000D+00 E= 3.449606D+00
MO Center= 5.4D-02, -1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.280014 4 C s 10 -2.090482 1 C s
39 -1.493654 2 C s 42 -1.420510 2 C pz
109 -1.277969 4 C s 137 1.278280 6 H s
126 -1.159220 5 H s 110 -0.997657 4 C px
136 -0.948103 6 H s 138 0.862955 6 H s
Vector 141 Occ=0.000000D+00 E= 3.497679D+00
MO Center= -1.1D-01, -9.0D-01, -3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.438998 4 C s 6 1.166373 1 C s
53 -1.153399 2 C dxx 27 1.088271 1 C dyy
146 -0.999800 7 H s 43 -0.976606 2 C s
35 -0.955851 2 C s 24 0.886650 1 C dxx
156 -0.822989 8 H s 136 0.738883 6 H s
Vector 142 Occ=0.000000D+00 E= 3.520141D+00
MO Center= -3.6D-01, -6.5D-01, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.028130 2 C pz 40 1.861044 2 C px
43 -1.841122 2 C s 101 -1.824963 4 C s
109 1.798596 4 C s 10 1.676860 1 C s
136 1.615619 6 H s 11 1.602317 1 C px
176 1.449911 10 H s 41 -1.341581 2 C py
Vector 143 Occ=0.000000D+00 E= 3.533557D+00
MO Center= -5.8D-01, -5.7D-01, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.578434 2 C s 10 -2.673555 1 C s
40 -2.424198 2 C px 43 -2.029685 2 C s
11 -1.660852 1 C px 26 -1.553070 1 C dxz
42 1.465804 2 C pz 14 1.427564 1 C s
105 -1.252803 4 C s 101 1.108638 4 C s
Vector 144 Occ=0.000000D+00 E= 3.542589D+00
MO Center= -8.4D-01, -4.5D-01, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.511381 2 C s 41 2.082741 2 C py
10 1.669586 1 C s 25 -1.614187 1 C dxy
39 -1.606914 2 C s 12 -1.330336 1 C py
136 -1.291860 6 H s 57 1.272876 2 C dyz
109 -1.176351 4 C s 11 1.077644 1 C px
Vector 145 Occ=0.000000D+00 E= 3.569285D+00
MO Center= -7.7D-01, -5.4D-01, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.061068 8 H s 105 -1.890685 4 C s
57 1.841642 2 C dyz 9 -1.671301 1 C pz
176 1.412454 10 H s 10 1.404912 1 C s
109 1.278605 4 C s 11 1.059225 1 C px
40 1.059531 2 C px 126 -1.055138 5 H s
Vector 146 Occ=0.000000D+00 E= 3.596305D+00
MO Center= -2.4D-01, -5.5D-01, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.219003 2 C s 43 -2.998484 2 C s
109 3.000933 4 C s 105 -1.949718 4 C s
176 1.903855 10 H s 42 1.695542 2 C pz
58 -1.592485 2 C dzz 41 -1.577318 2 C py
54 1.362667 2 C dxy 106 1.360246 4 C px
Vector 147 Occ=0.000000D+00 E= 3.649068D+00
MO Center= -1.8D-01, -5.2D-01, -4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.975335 2 C s 105 -2.855581 4 C s
55 2.760330 2 C dxz 176 2.630047 10 H s
156 2.230839 8 H s 109 2.059600 4 C s
54 -1.823791 2 C dxy 6 -1.702404 1 C s
107 -1.680089 4 C py 166 1.434863 9 H s
Vector 148 Occ=0.000000D+00 E= 3.670909D+00
MO Center= -1.6D-01, -6.5D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.834374 2 C s 105 -3.352531 4 C s
39 2.922179 2 C s 6 2.551496 1 C s
14 -2.517823 1 C s 176 -2.417011 10 H s
107 -2.392761 4 C py 40 2.250039 2 C px
146 -1.903863 7 H s 166 -1.855537 9 H s
Vector 149 Occ=0.000000D+00 E= 3.697007D+00
MO Center= -1.1D+00, -3.8D-01, -5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.958150 9 H s 156 -2.928343 8 H s
9 2.895031 1 C pz 28 -2.425838 1 C dyz
13 2.251727 1 C pz 176 2.122837 10 H s
57 2.035354 2 C dyz 39 1.760656 2 C s
27 -1.531162 1 C dyy 43 1.504271 2 C s
Vector 150 Occ=0.000000D+00 E= 3.715268D+00
MO Center= -7.9D-01, -5.0D-01, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.257745 2 C s 146 3.152638 7 H s
126 -2.723836 5 H s 8 -2.692769 1 C py
166 -2.171347 9 H s 12 -1.927522 1 C py
109 -1.717935 4 C s 55 1.616452 2 C dxz
25 1.555091 1 C dxy 101 1.458814 4 C s
Vector 151 Occ=0.000000D+00 E= 3.738997D+00
MO Center= -3.1D-01, -6.9D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.809429 2 C s 14 -3.459661 1 C s
109 -2.970220 4 C s 101 2.885559 4 C s
136 -2.807609 6 H s 119 2.498696 4 C dxx
176 -2.085774 10 H s 126 -2.067113 5 H s
58 1.849622 2 C dzz 54 1.638055 2 C dxy
Vector 152 Occ=0.000000D+00 E= 3.810649D+00
MO Center= -1.3D+00, -5.9D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.517677 7 H s 136 -1.417130 6 H s
120 -1.407609 4 C dxy 54 -1.320694 2 C dxy
102 1.304761 4 C px 126 1.054943 5 H s
119 1.030887 4 C dxx 123 0.979550 4 C dyz
8 -0.895933 1 C py 27 -0.737870 1 C dyy
Vector 153 Occ=0.000000D+00 E= 3.856634D+00
MO Center= -6.1D-01, -1.0D+00, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.550773 6 H s 102 2.323087 4 C px
120 -1.988350 4 C dxy 146 1.704516 7 H s
123 1.663244 4 C dyz 39 -1.565491 2 C s
119 1.550650 4 C dxx 126 1.557147 5 H s
109 -1.405930 4 C s 104 -1.139361 4 C pz
Vector 154 Occ=0.000000D+00 E= 3.956661D+00
MO Center= -5.6D-01, -1.0D+00, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.653765 2 C s 136 0.939821 6 H s
25 -0.849850 1 C dxy 176 -0.848455 10 H s
39 0.764555 2 C s 102 -0.746128 4 C px
119 -0.711099 4 C dxx 8 0.629567 1 C py
132 -0.540857 5 H px 109 -0.537588 4 C s
Vector 155 Occ=0.000000D+00 E= 3.984194D+00
MO Center= -7.4D-01, -6.0D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.928552 1 C s 109 -1.598300 4 C s
11 -1.521957 1 C px 136 -1.251983 6 H s
105 1.236530 4 C s 157 -1.157399 8 H s
40 -1.120633 2 C px 57 1.122708 2 C dyz
176 1.087623 10 H s 46 1.048624 2 C pz
Vector 156 Occ=0.000000D+00 E= 4.013889D+00
MO Center= 7.5D-01, -1.8D+00, -2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.909566 2 C s 39 1.565114 2 C s
10 -0.974743 1 C s 109 -0.946925 4 C s
80 -0.934143 3 Cl s 64 -0.887323 3 Cl s
141 0.858335 6 H pz 144 -0.757235 6 H pz
108 0.645572 4 C pz 127 -0.645209 5 H s
Vector 157 Occ=0.000000D+00 E= 4.026554D+00
MO Center= 1.7D-01, -1.5D+00, 1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.728017 2 C s 14 -1.229564 1 C s
39 -0.951435 2 C s 80 -0.903087 3 Cl s
121 -0.876418 4 C dxz 44 -0.692588 2 C px
136 -0.637159 6 H s 120 -0.607436 4 C dxy
131 0.562553 5 H pz 126 -0.556450 5 H s
Vector 158 Occ=0.000000D+00 E= 4.048386D+00
MO Center= -6.3D-01, -6.8D-01, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.180035 2 C pz 176 1.083602 10 H s
136 1.039801 6 H s 14 -0.973521 1 C s
46 0.898200 2 C pz 105 -0.865167 4 C s
177 0.850097 10 H s 64 -0.829215 3 Cl s
43 0.816014 2 C s 39 0.798885 2 C s
Vector 159 Occ=0.000000D+00 E= 4.066576D+00
MO Center= -9.4D-01, -6.1D-01, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.169647 1 C s 43 -2.184943 2 C s
11 -1.133135 1 C px 44 0.976193 2 C px
39 -0.840620 2 C s 126 -0.841800 5 H s
147 -0.835392 7 H s 64 0.809622 3 Cl s
6 0.801615 1 C s 106 -0.800128 4 C px
Vector 160 Occ=0.000000D+00 E= 4.103516D+00
MO Center= -3.3D-01, -5.4D-02, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.632442 2 C s 41 1.503696 2 C py
39 -1.350162 2 C s 105 1.126546 4 C s
40 1.041868 2 C px 14 -0.940364 1 C s
136 -0.904358 6 H s 166 0.838694 9 H s
64 -0.790425 3 Cl s 119 0.768799 4 C dxx
Vector 161 Occ=0.000000D+00 E= 4.123509D+00
MO Center= -7.6D-01, -7.1D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.872757 2 C s 105 -1.219326 4 C s
43 -1.204902 2 C s 13 0.936754 1 C pz
14 0.940038 1 C s 107 -0.826077 4 C py
151 0.704872 7 H pz 154 -0.696707 7 H pz
35 -0.676596 2 C s 101 0.672128 4 C s
Vector 162 Occ=0.000000D+00 E= 4.142591D+00
MO Center= -1.5D-01, -1.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.168581 4 C s 41 1.366066 2 C py
10 -1.027802 1 C s 39 -1.027156 2 C s
42 -1.007763 2 C pz 182 0.983631 10 H px
107 0.936875 4 C py 179 -0.934375 10 H px
40 -0.908049 2 C px 36 0.773710 2 C px
Vector 163 Occ=0.000000D+00 E= 4.156997D+00
MO Center= -1.4D+00, -4.0D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.156418 1 C py 41 -0.908324 2 C py
163 -0.840129 8 H py 160 0.826093 8 H py
28 0.771989 1 C dyz 43 0.768362 2 C s
14 -0.697180 1 C s 13 0.684441 1 C pz
40 0.612935 2 C px 10 0.590070 1 C s
Vector 164 Occ=0.000000D+00 E= 4.200859D+00
MO Center= -4.2D-01, -1.3D+00, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.034182 2 C s 105 -2.394274 4 C s
107 -1.527197 4 C py 10 -1.420516 1 C s
106 1.126139 4 C px 35 -0.947671 2 C s
12 0.877288 1 C py 41 -0.871523 2 C py
101 0.756936 4 C s 40 -0.737606 2 C px
Vector 165 Occ=0.000000D+00 E= 4.289234D+00
MO Center= -9.9D-01, -7.1D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.252451 1 C s 39 -2.132445 2 C s
105 2.045281 4 C s 11 1.440692 1 C px
126 -1.166385 5 H s 121 -1.085445 4 C dxz
40 -0.977113 2 C px 103 -0.877707 4 C py
64 -0.843496 3 Cl s 14 0.754981 1 C s
Vector 166 Occ=0.000000D+00 E= 4.307517D+00
MO Center= -7.2D-01, -6.4D-01, -4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.711902 2 C s 39 2.961169 2 C s
136 2.176606 6 H s 109 -2.081983 4 C s
105 -1.993147 4 C s 64 -1.797267 3 Cl s
14 1.649749 1 C s 119 -1.426895 4 C dxx
126 1.278176 5 H s 121 1.222317 4 C dxz
Vector 167 Occ=0.000000D+00 E= 4.570452D+00
MO Center= -1.5D-01, -2.9D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.284239 3 Cl s 80 -4.009525 3 Cl s
63 3.764827 3 Cl s 43 3.131925 2 C s
14 2.549725 1 C s 93 -2.463691 3 Cl dyy
95 -2.428298 3 Cl dzz 90 -2.407991 3 Cl dxx
62 -2.058283 3 Cl s 84 -1.801265 3 Cl dxx
Vector 168 Occ=0.000000D+00 E= 4.595020D+00
MO Center= 2.7D-01, 3.5D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.448936 3 Cl s 63 5.797789 3 Cl s
43 -4.746997 2 C s 109 3.742619 4 C s
90 -3.665090 3 Cl dxx 93 -3.580246 3 Cl dyy
95 -3.577307 3 Cl dzz 62 -3.122791 3 Cl s
87 -2.726005 3 Cl dyy 89 -2.726562 3 Cl dzz
Vector 169 Occ=0.000000D+00 E= 4.842299D+00
MO Center= -2.0D-01, -8.3D-01, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.763500 2 C s 36 -1.531267 2 C px
7 -1.336246 1 C px 80 -1.237046 3 Cl s
40 -1.055269 2 C px 39 -0.965364 2 C s
14 -0.957228 1 C s 24 -0.913948 1 C dxx
64 0.905912 3 Cl s 6 -0.898015 1 C s
Vector 170 Occ=0.000000D+00 E= 4.977151D+00
MO Center= 6.7D-02, -8.9D-01, -4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.748840 2 C s 14 -1.836555 1 C s
103 -1.240286 4 C py 37 -1.151284 2 C py
109 -1.153593 4 C s 56 0.983911 2 C dyy
38 0.977345 2 C pz 101 -0.939989 4 C s
10 0.885535 1 C s 177 -0.888369 10 H s
Vector 171 Occ=0.000000D+00 E= 5.005267D+00
MO Center= 1.6D-01, -1.2D+00, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.122411 4 C px 102 1.059717 4 C px
137 1.057256 6 H s 46 -0.950784 2 C pz
139 0.862506 6 H px 9 0.745794 1 C pz
138 0.741826 6 H s 156 -0.723396 8 H s
127 -0.706134 5 H s 178 -0.655785 10 H s
Vector 172 Occ=0.000000D+00 E= 5.041123D+00
MO Center= -1.4D+00, -6.1D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.418711 4 C s 166 -1.277193 9 H s
22 1.111963 1 C dyz 8 -1.083909 1 C py
126 1.069855 5 H s 9 -1.016702 1 C pz
64 0.989474 3 Cl s 55 -0.760196 2 C dxz
176 -0.744476 10 H s 43 -0.728949 2 C s
Vector 173 Occ=0.000000D+00 E= 5.056559D+00
MO Center= -1.3D+00, -3.3D-01, -3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.629241 2 C s 109 -2.087084 4 C s
146 -1.162485 7 H s 8 1.150083 1 C py
54 1.006357 2 C dxy 9 -0.983321 1 C pz
14 -0.874699 1 C s 39 -0.826791 2 C s
156 0.801060 8 H s 150 0.756741 7 H py
Vector 174 Occ=0.000000D+00 E= 8.712503D+00
MO Center= 2.7D-01, -9.5D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.168888 2 C s 101 5.302327 4 C s
43 -4.256503 2 C s 35 3.973654 2 C s
105 3.351192 4 C s 116 -2.322421 4 C dyy
50 -2.305938 2 C dyy 113 -2.310517 4 C dxx
118 -2.305176 4 C dzz 47 -2.280206 2 C dxx
Vector 175 Occ=0.000000D+00 E= 8.798292D+00
MO Center= -1.1D+00, -4.7D-01, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.965640 1 C s 6 5.799340 1 C s
39 3.682283 2 C s 105 -3.365802 4 C s
18 -2.772283 1 C dxx 21 -2.765876 1 C dyy
23 -2.773974 1 C dzz 35 2.271840 2 C s
27 -2.231617 1 C dyy 24 -2.176251 1 C dxx
Vector 176 Occ=0.000000D+00 E= 8.841617D+00
MO Center= -2.3D-01, -7.7D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.359572 2 C s 105 -4.997614 4 C s
10 -4.898640 1 C s 101 -3.830783 4 C s
35 3.437487 2 C s 6 -3.076328 1 C s
52 -1.946202 2 C dzz 113 1.939429 4 C dxx
118 1.939313 4 C dzz 50 -1.915708 2 C dyy
Vector 177 Occ=0.000000D+00 E= 1.440068D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.022547 3 Cl s 63 4.805060 3 Cl s
61 -3.153989 3 Cl s 84 -2.579624 3 Cl dxx
87 -2.582424 3 Cl dyy 89 -2.581946 3 Cl dzz
90 -2.008148 3 Cl dxx 93 -1.994081 3 Cl dyy
95 -1.994981 3 Cl dzz 80 -1.478301 3 Cl s
Vector 178 Occ=0.000000D+00 E= 2.612085D+01
MO Center= 4.9D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.592805 3 Cl pz 67 2.570610 3 Cl pz
69 -2.287560 3 Cl py 66 -2.267750 3 Cl py
43 1.842428 2 C s 73 -1.848006 3 Cl pz
72 1.627553 3 Cl py 109 -1.175035 4 C s
76 1.012514 3 Cl pz 39 -0.898243 2 C s
Vector 179 Occ=0.000000D+00 E= 2.614290D+01
MO Center= 5.0D-01, 9.8D-01, 7.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251737 3 Cl px 65 3.224334 3 Cl px
71 -2.318457 3 Cl px 74 1.270500 3 Cl px
69 -0.900706 3 Cl py 66 -0.893166 3 Cl py
70 -0.763437 3 Cl pz 67 -0.757087 3 Cl pz
72 0.643363 3 Cl py 77 -0.594032 3 Cl px
Vector 180 Occ=0.000000D+00 E= 2.721639D+01
MO Center= 4.8D-01, 9.5D-01, 7.1D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.506385 3 Cl py 69 2.502789 3 Cl py
67 2.224094 3 Cl pz 70 2.220636 3 Cl pz
39 1.987013 2 C s 72 -1.944638 3 Cl py
73 -1.728739 3 Cl pz 43 -1.416399 2 C s
75 1.405893 3 Cl py 76 1.258535 3 Cl pz
Vector 181 Occ=0.000000D+00 E= 3.463281D+01
MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.853997 4 C s 39 5.652873 2 C s
101 5.594712 4 C s 97 -3.942702 4 C s
43 -3.632375 2 C s 116 -2.396469 4 C dyy
118 -2.385618 4 C dzz 113 -2.361748 4 C dxx
14 2.312548 1 C s 96 2.239765 4 C s
Vector 182 Occ=0.000000D+00 E= 3.496871D+01
MO Center= -1.2D+00, -4.1D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.298684 1 C s 6 5.383114 1 C s
2 -4.059080 1 C s 39 4.023345 2 C s
105 -3.358127 4 C s 18 -2.480788 1 C dxx
24 -2.485748 1 C dxx 21 -2.449648 1 C dyy
23 -2.460932 1 C dzz 27 -2.403982 1 C dyy
Vector 183 Occ=0.000000D+00 E= 3.535817D+01
MO Center= -2.3D-01, -4.9D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.073874 2 C s 10 -5.632908 1 C s
105 -4.756403 4 C s 35 3.910927 2 C s
31 -3.773936 2 C s 43 -3.542649 2 C s
58 -2.909597 2 C dzz 53 -2.772427 2 C dxx
56 -2.782048 2 C dyy 109 2.694283 4 C s
Vector 184 Occ=0.000000D+00 E= 2.214038D+02
MO Center= 4.9D-01, 9.7D-01, 7.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.978690 3 Cl s 61 -1.764375 3 Cl s
59 -1.555374 3 Cl s 64 1.153514 3 Cl s
63 1.091510 3 Cl s 62 0.778584 3 Cl s
84 -0.619318 3 Cl dxx 87 -0.619872 3 Cl dyy
89 -0.619770 3 Cl dzz 90 -0.455883 3 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 7 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.969 0.969 1.000 0.999 0.985
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.977 0.991 0.997 0.981 0.982 0.965 0.993 0.963 0.990 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.914 0.989 0.989 0.986 0.956 0.907 0.921 0.982 0.987 0.937
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 33 36 37 38 39 41
overlap 0.954 0.942 0.716 0.956 0.537 0.611 0.720 0.802 0.846 0.764
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 50
overlap 0.832 0.955 0.948 0.980 0.993 0.899 0.909 0.991 0.955 0.953
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.976 0.992 0.995 0.997 0.985 0.738 0.745 0.988 0.988 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 71
overlap 0.991 0.975 0.966 0.931 0.986 0.706 0.691 0.797 0.827 0.893
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 70 73 74 75 76 77 78 79 80
overlap 0.762 0.695 0.974 0.917 0.911 0.969 0.981 0.997 0.997 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 0.987 0.991 0.985 0.944 0.932 0.994 0.977 0.969 0.991 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 0.993 0.996 0.994 0.985 0.991 0.990 0.996 0.992 0.724 0.725
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 0.998 0.997 0.993 0.997 0.831 0.837 0.950 0.942 0.940
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.922 0.970 0.989 0.996 0.996 0.998 0.999 1.000 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 0.998 0.999 0.999 0.999 0.997 0.993 0.980 0.853 0.849 0.973
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 140 139
overlap 0.963 0.994 0.992 0.970 0.961 0.962 0.961 0.892 0.903 0.941
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.838 0.902 0.978 0.963 0.942 0.936 0.860 0.884 0.986 0.953
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 157 156 155 158 159 160
overlap 0.961 0.994 0.992 0.982 0.720 0.991 0.755 0.946 0.988 0.970
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.939 0.977 0.976 0.966 0.741 0.740 0.900 0.908 0.976 0.715
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 0.713 0.932 0.947 0.955 0.917 0.921 1.000 1.000 1.000 1.000
alpha 181 182 183 184
beta 181 182 183 184
overlap 0.998 0.999 0.999 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7562 (Exact = 0.7500)
center of mass
--------------
x = 0.02128404 y = 0.07241271 z = 0.21040336
moments of inertia (a.u.)
------------------
376.851360254696 -39.039164554147 -87.033313309508
-39.039164554147 305.144384942178 -110.838199349018
-87.033313309508 -110.838199349018 466.668684016330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.395348 0.909648 1.875512 -3.180508
1 0 1 0 -0.858265 2.164168 -0.354149 -2.668285
1 0 0 1 -0.769450 -2.623613 -2.840101 4.694264
2 2 0 0 -23.601486 -74.151641 -72.375296 122.925451
2 1 1 0 -0.698447 -7.613817 -9.877535 16.792904
2 1 0 1 -0.502730 -23.759675 -23.520826 46.777771
2 0 2 0 -24.701859 -92.945145 -82.659018 150.902304
2 0 1 1 -1.108527 -28.850189 -26.671680 54.413342
2 0 0 2 -24.481602 -45.019096 -42.929268 63.466763
Task times cpu: 198.8s wall: 198.9s
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-m06-2x-C3Cl1H6-77131.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
max element 0.32183450323261675
Task times cpu: 1.4s wall: 1.4s
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-m06-2x-C3Cl1H6-77131.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
max element 7.6591524505215586E-002
Task times cpu: 1.4s wall: 1.4s
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-m06-2x-C3Cl1H6-77131.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 20 is plotted
max element 0.33053899422292954
Task times cpu: 1.4s wall: 1.4s
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-m06-2x-C3Cl1H6-77131.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 21 is plotted
max element 0.23013116357614430
Task times cpu: 1.4s wall: 1.4s
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: 2.30e+04 2.30e+04 9.37e+07 6.25e+05 4.73e+06 0 0 4.69e+05
number of processes/call 1.00e+00 1.08e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 3.04e+11 3.53e+09 1.57e+10 0.00e+00 0.00e+00 3.76e+06
bytes remote: 3.15e+08 9.99e+07 3.35e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 17605128 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 80416 33247288
maximum total K-bytes 81 33248
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: 14402.7s wall: 14405.7s
# MYMACHINENAME: Eric Bylaska - we16124.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.